diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS new file mode 100644 index 0000000000..fdee6325d0 --- /dev/null +++ b/.github/CODEOWNERS @@ -0,0 +1,21 @@ +# This file contains file patterns that triggers automatic +# code review requests from users that are owners of these files +# Order matters, the last match has the highest precedence + +# library folders +lib/colvars/* @giacomofiorin +lib/compress/* @akohlmey +lib/kokkos/* @stanmoore1 +lib/molfile/* @akohlmey +lib/qmmm/* @akohlmey +lib/vtk/* @rbberger + +# packages +src/KOKKOS @stanmoore1 +src/USER-CGSDK @akohlmey +src/USER-COLVARS @giacomofiorin +src/USER-OMP @akohlmey +src/USER-QMMM @akohlmey + +# tools +tools/msi2lmp/* @akohlmey diff --git a/.gitignore b/.gitignore index 74e511515e..50b970249a 100644 --- a/.gitignore +++ b/.gitignore @@ -32,3 +32,11 @@ log.cite .Trashes ehthumbs.db Thumbs.db + +#cmake +/build* +/CMakeCache.txt +/CMakeFiles/ +/Makefile +/cmake_install.cmake +/lmp diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt new file mode 100644 index 0000000000..3a7e5dace6 --- /dev/null +++ b/cmake/CMakeLists.txt @@ -0,0 +1,732 @@ +######################################## +# CMake build system +# This file is part of LAMMPS +# Created by Christoph Junghans and Richard Berger +cmake_minimum_required(VERSION 3.1) + +project(lammps) +set(SOVERSION 0) +set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src) +set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib) +set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) + +#To not conflict with old Makefile build system, we build everything here +file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) +file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) +list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) + +# Cmake modules/macros are in a subdirectory to keep this file cleaner +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules) + +if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) + #release comes with -O3 by default + set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) +endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) + +# remove any style headers in the src dir +file(GLOB SRC_STYLE_FILES ${LAMMPS_SOURCE_DIR}/style_*.h) +if(SRC_STYLE_FILES) + file(REMOVE ${SRC_STYLE_FILES}) +endif() + +enable_language(CXX) + +###################################################################### +# compiler tests +# these need ot be done early (before further tests). +##################################################################### +include(CheckCCompilerFlag) + +if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") +endif() + +######################################################################## +# User input options # +######################################################################## +option(BUILD_SHARED_LIBS "Build shared libs" OFF) +if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg + set(CMAKE_POSITION_INDEPENDENT_CODE ON) +endif() +include(GNUInstallDirs) + +set(LAMMPS_LINK_LIBS) +set(LAMMPS_DEPS) +set(LAMMPS_API_DEFINES) +option(ENABLE_MPI "Build MPI version" OFF) +if(ENABLE_MPI) + find_package(MPI REQUIRED) + include_directories(${MPI_C_INCLUDE_PATH}) + list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) + option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) + if(LAMMPS_LONGLONG_TO_LONG) + add_definitions(-DLAMMPS_LONGLONG_TO_LONG) + endif() +else() + file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) + add_library(mpi_stubs STATIC ${MPI_SOURCES}) + include_directories(${LAMMPS_SOURCE_DIR}/STUBS) + list(APPEND LAMMPS_LINK_LIBS mpi_stubs) +endif() + +set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit") +set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL) +add_definitions(-D${LAMMPS_SIZE_LIMIT}) +set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}") + +set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS") +add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) + +option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) +if(LAMMPS_EXCEPTIONS) + add_definitions(-DLAMMPS_EXCEPTIONS) + set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS") +endif() + +set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically") +mark_as_advanced(LAMMPS_MACHINE) +if(LAMMPS_MACHINE) + set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}") +endif() + +option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) + +option(ENABLE_TESTING "Enable testing" OFF) +if(ENABLE_TESTING) + enable_testing() +endif(ENABLE_TESTING) + +option(ENABLE_ALL "Build all default packages" OFF) +set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR + KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ + REAX REPLICA RIGID SHOCK SNAP SRD) +set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE + USER-ATC USER-AWPMD USER-CGDNA USER-MESO + USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF + USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC + USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD + USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) +set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) +foreach(PKG ${DEFAULT_PACKAGES}) + option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) +endforeach() +foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) + option(ENABLE_${PKG} "Build ${PKG} Package" OFF) +endforeach() + +macro(pkg_depends PKG1 PKG2) + if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2}) + message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") + endif() +endmacro() + +pkg_depends(MPIIO MPI) +pkg_depends(QEQ MANYBODY) +pkg_depends(USER-ATC MANYBODY) +pkg_depends(USER-H5MD MPI) +pkg_depends(USER-LB MPI) +pkg_depends(USER-MISC MANYBODY) +pkg_depends(USER-PHONON KSPACE) + +if(ENABLE_BODY AND ENABLE_POEMS) + message(FATAL_ERROR "BODY and POEMS cannot be enabled at the same time") +endif() + +###################################################### +# packages with special compiler needs or external libs +###################################################### +if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM OR ENABLE_LATTE) + enable_language(Fortran) + include(CheckFortranCompilerFlag) + check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE) +endif() + +if(ENABLE_KOKKOS OR ENABLE_MSCG) + # starting with CMake 3.1 this is all you have to do to enforce C++11 + set(CMAKE_CXX_STANDARD 11) # C++11... + set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... + set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 +endif() + +if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) + find_package(OpenMP REQUIRED) + set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") +endif() + +if(ENABLE_KSPACE) + set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package") + set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2) + if(NOT FFT STREQUAL "KISSFFT") + find_package(${FFT} REQUIRED) + add_definitions(-DFFT_${FFT}) + include_directories(${${FFT}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + endif() + set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") + set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) + if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") + add_definitions(-D${PACK_OPTIMIZATION}) + endif() +endif() + +if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE) + find_package(LAPACK) + if(NOT LAPACK_FOUND) + enable_language(Fortran) + file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) + add_library(linalg STATIC ${LAPACK_SOURCES}) + include(CheckFortranCompilerFlag) + check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE) + if(FC_HAS_NO_SECOND_UNDERSCORE) + target_compile_options(linalg PRIVATE -fno-second-underscore) + endif() + set(LAPACK_LIBRARIES linalg) + endif() +endif() + +if(ENABLE_PYTHON) + find_package(PythonInterp REQUIRED) + find_package(PythonLibs REQUIRED) + add_definitions(-DLMP_PYTHON) + include_directories(${PYTHON_INCLUDE_DIR}) + list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) + if(BUILD_SHARED_LIBS) + if(NOT PYTHON_INSTDIR) + execute_process(COMMAND ${PYTHON_EXECUTABLE} + -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" + OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) + endif() + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) + endif() +endif() + +find_package(JPEG) +if(JPEG_FOUND) + add_definitions(-DLAMMPS_JPEG) + include_directories(${JPEG_INCLUDE_DIR}) + list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES}) +endif() + +find_package(PNG) +find_package(ZLIB) +if(PNG_FOUND AND ZLIB_FOUND) + include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES}) + add_definitions(-DLAMMPS_PNG) +endif() + +find_program(GZIP_EXECUTABLE gzip) +find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE) +if(GZIP_FOUND) + add_definitions(-DLAMMPS_GZIP) +endif() + +find_program(FFMPEG_EXECUTABLE ffmpeg) +find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE) +if(FFMPEG_FOUND) + add_definitions(-DLAMMPS_FFMPEG) +endif() + +if(ENABLE_VORONOI) + find_package(VORO REQUIRED) #some distros + include_directories(${VORO_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) +endif() + +if(ENABLE_LATTE) + find_package(LATTE QUIET) + if(NOT LATTE_FOUND) + message(STATUS "LATTE not found - we will build our own") + include(ExternalProject) + ExternalProject_Add(latte_build + URL https://github.com/lanl/LATTE/archive/v1.0.1.tar.gz + URL_MD5 5137e28cb1a64444bd571c98c98a6eee + SOURCE_SUBDIR cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE} + ) + ExternalProject_get_property(latte_build INSTALL_DIR) + set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a) + list(APPEND LAMMPS_DEPS latte_build) + endif() + list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) +endif() + +if(ENABLE_USER-MOLFILE) + add_library(molfile INTERFACE) + target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile) + target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS molfile) +endif() + +if(ENABLE_USER-NETCDF) + find_package(NetCDF REQUIRED) + include_directories(NETCDF_INCLUDE_DIR) + list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY}) + add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) +endif() + +if(ENABLE_USER-SMD) + find_package(Eigen3 REQUIRED) + include_directories(${EIGEN3_INCLUDE_DIR}) +endif() + +if(ENABLE_USER-QUIP) + find_package(QUIP REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) +endif() + +if(ENABLE_USER-QMMM) + find_package(QE REQUIRED) + include_directories(${QE_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) +endif() + +if(ENABLE_USER-VTK) + find_package(VTK REQUIRED NO_MODULE) + include(${VTK_USE_FILE}) + add_definitions(-DLAMMPS_VTK) + list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) +endif() + +if(ENABLE_KIM) + find_package(KIM REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) + include_directories(${KIM_INCLUDE_DIRS}) +endif() + +if(ENABLE_MSCG) + find_package(GSL REQUIRED) + set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) + set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip) + set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src) + if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR}) + if(NOT EXISTS ${MSCG_TARBALL}) + message(STATUS "Downloading ${MSCG_TARBALL}") + file(DOWNLOAD + https://github.com/uchicago-voth/MSCG-release/archive/master.zip + ${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master + endif() + message(STATUS "Unpacking ${MSCG_TARBALL}") + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL} + WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg) + endif() + file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp) + add_library(mscg STATIC ${MSCG_SOURCES}) + list(APPEND LAMMPS_LINK_LIBS mscg) + target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1) + target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR}) + target_link_libraries(mscg ${GSL_LIBRARIES} ${LAPACK_LIBRARIES}) +endif() + +######################################################################## +# Basic system tests (standard libraries, headers, functions, types) # +######################################################################## +include(CheckIncludeFile) +foreach(HEADER math.h) + check_include_file(${HEADER} FOUND_${HEADER}) + if(NOT FOUND_${HEADER}) + message(FATAL_ERROR "Could not find needed header - ${HEADER}") + endif(NOT FOUND_${HEADER}) +endforeach(HEADER) + +set(MATH_LIBRARIES "m" CACHE STRING "math library") +mark_as_advanced( MATH_LIBRARIES ) +include(CheckLibraryExists) +foreach(FUNC sin cos) + check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) + if(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) + message(FATAL_ERROR "Could not find needed math function - ${FUNC}") + endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) +endforeach(FUNC) +list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) + +###################################### +# Generate Basic Style files +###################################### +include(StyleHeaderUtils) +RegisterStyles(${LAMMPS_SOURCE_DIR}) + +############################################## +# add sources of enabled packages +############################################ +foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) + set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) + + # ignore PKG files which were manually installed in src folder + # headers are ignored during RegisterStyles + file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) + file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h) + + foreach(PKG_FILE in ${${PKG}_SOURCES}) + get_filename_component(FNAME ${PKG_FILE} NAME) + list(REMOVE_ITEM LIB_SOURCES ${LAMMPS_SOURCE_DIR}/${FNAME}) + endforeach() + + foreach(PKG_FILE in ${${PKG}_HEADERS}) + get_filename_component(FNAME ${PKG_FILE} NAME) + DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME}) + endforeach() + + if(ENABLE_${PKG}) + # detects styles in package and adds them to global list + RegisterStyles(${${PKG}_SOURCES_DIR}) + + list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) + include_directories(${${PKG}_SOURCES_DIR}) + endif() +endforeach() + +############################################## +# add lib sources of (simple) enabled packages +############################################ +foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD + USER-QMMM) + if(ENABLE_${SIMPLE_LIB}) + string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}") + string(TOLOWER "${PKG_LIB}" PKG_LIB) + file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F + ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.cpp) + add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES}) + list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB}) + if(PKG_LIB STREQUAL awpmd) + target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) + elseif(PKG_LIB STREQUAL h5md) + target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) + elseif(PKG_LIB STREQUAL colvars) + target_compile_options(colvars PRIVATE -DLEPTON) + target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include) + target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) + else() + target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}) + endif() + endif() +endforeach() + +if(ENABLE_USER-AWPMD) + target_link_libraries(awpmd ${LAPACK_LIBRARIES}) +endif() + +if(ENABLE_USER-ATC) + target_link_libraries(atc ${LAPACK_LIBRARIES}) +endif() + +if(ENABLE_USER-H5MD) + find_package(HDF5 REQUIRED) + target_link_libraries(h5md ${HDF5_LIBRARIES}) + target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS}) +endif() + +if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE) + foreach(FSRC ${meam_SOURCES}) + string(REGEX REPLACE "^.*\\." "" FEXT "${FSRC}") + list(FIND CMAKE_Fortran_SOURCE_FILE_EXTENSIONS "${FEXT}" FINDEX) + if(FINDEX GREATER -1) + set_property(SOURCE ${FSRC} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore") + endif() + endforeach() +endif() + +if(ENABLE_REAX AND FC_HAS_NO_SECOND_UNDERSCORE) + target_compile_options(reax PRIVATE -fno-second-underscore) +endif() + + +###################################################################### +# packages which selectively include variants based on enabled styles +# e.g. accelerator packages +###################################################################### +if(ENABLE_USER-OMP) + set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) + set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp + ${USER-OMP_SOURCES_DIR}/thr_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) + set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") + + # detects styles which have USER-OMP version + RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) + + get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) + + list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) + include_directories(${USER-OMP_SOURCES_DIR}) +endif() + +if(ENABLE_KOKKOS) + set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) + set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + add_definitions(-DLMP_KOKKOS) + add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + + set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src + ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + include_directories(${Kokkos_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS kokkos) + + set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) + set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + + # detects styles which have KOKKOS version + RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + + # register kokkos-only styles + RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) + + if(ENABLE_USER-DPD) + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + endif() + + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + + list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) + include_directories(${KOKKOS_PKG_SOURCES_DIR}) +endif() + +if(ENABLE_OPT) + set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) + set(OPT_SOURCES) + set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") + + # detects styles which have OPT version + RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) + + get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) + + list(APPEND LIB_SOURCES ${OPT_SOURCES}) + include_directories(${OPT_SOURCES_DIR}) +endif() + +if(ENABLE_USER-INTEL) + set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL) + set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h + ${USER-INTEL_SOURCES_DIR}/intel_buffers.h + ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp + ${USER-INTEL_SOURCES_DIR}/math_extra_intel.h + ${USER-INTEL_SOURCES_DIR}/nbin_intel.h + ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp + ${USER-INTEL_SOURCES_DIR}/npair_intel.h + ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp + ${USER-INTEL_SOURCES_DIR}/intel_simd.h + ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h) + + set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") + + # detects styles which have USER-INTEL version + RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES) + + get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) + + list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) + include_directories(${USER-INTEL_SOURCES_DIR}) +endif() + +if(ENABLE_GPU) + set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) + set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h + ${GPU_SOURCES_DIR}/fix_gpu.h + ${GPU_SOURCES_DIR}/fix_gpu.cpp) + + set(GPU_API "OpenCL" CACHE STRING "API used by GPU package") + set_property(CACHE GPU_API PROPERTY STRINGS OpenCL CUDA) + + set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size") + set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) + + file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) + file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) + + if(GPU_API STREQUAL "CUDA") + find_package(CUDA REQUIRED) + find_program(BIN2C bin2c) + if(NOT BIN2C) + message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.") + endif() + option(CUDPP_OPT "Enable CUDPP_OPT" ON) + + set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture") + set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60) + + file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu) + list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) + + cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) + + if(CUDPP_OPT) + cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) + file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp) + file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu) + endif() + + cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS + -DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC}) + + cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$:-Xcompiler=-fPIC> + -DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC}) + + foreach(CU_OBJ ${GPU_GEN_OBJS}) + get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) + string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") + add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h + COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h + DEPENDS ${CU_OBJ} + COMMENT "Generating ${CU_NAME}_cubin.h") + list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) + endforeach() + set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") + + + add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) + target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) + target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS}) + target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT) + if(CUDPP_OPT) + target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) + target_compile_definitions(gpu PRIVATE -DUSE_CUDPP) + endif() + + list(APPEND LAMMPS_LINK_LIBS gpu) + + add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) + target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR) + target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) + target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS}) + + + elseif(GPU_API STREQUAL "OpenCL") + find_package(OpenCL REQUIRED) + set(OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning") + set_property(CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC) + + include(OpenCLUtils) + set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h) + + file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) + list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu) + + foreach(GPU_KERNEL ${GPU_LIB_CU}) + get_filename_component(basename ${GPU_KERNEL} NAME_WE) + string(SUBSTRING ${basename} 4 -1 KERNEL_NAME) + GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL}) + list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h) + endforeach() + + GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu) + GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu) + list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h) + + add_library(gpu STATIC ${GPU_LIB_SOURCES}) + target_link_libraries(gpu ${OpenCL_LIBRARIES}) + target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS}) + target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT) + target_compile_definitions(gpu PRIVATE -DUSE_OPENCL) + + list(APPEND LAMMPS_LINK_LIBS gpu) + + add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) + target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL) + target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES}) + target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS}) + endif() + + # GPU package + FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX) + + set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") + + # detects styles which have GPU version + RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES) + + get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) + + list(APPEND LIB_SOURCES ${GPU_SOURCES}) + include_directories(${GPU_SOURCES_DIR}) +endif() + +###################################################### +# Generate style headers based on global list of +# styles registered during package selection +###################################################### +set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) + +GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) + +include_directories(${LAMMPS_SOURCE_DIR}) +include_directories(${LAMMPS_STYLE_HEADERS_DIR}) + +########################################### +# Actually add executable and lib to build +############################################ +add_library(lammps ${LIB_SOURCES}) +target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) +if(LAMMPS_DEPS) + add_dependencies(lammps ${LAMMPS_DEPS}) +endif() +set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE}) +if(BUILD_SHARED_LIBS) + set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) + install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) + install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) + configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY) + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) +endif() + +add_executable(lmp ${LMP_SOURCES}) +target_link_libraries(lmp lammps) +set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE}) +install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) +if(ENABLE_TESTING) + add_test(ShowHelp lmp${LAMMPS_MACHINE} -help) +endif() + +################################## +# Print package summary +################################## +foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES}) + if(ENABLE_${PKG}) + message(STATUS "Building package: ${PKG}") + endif() +endforeach() + +string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) +message(STATUS "<<< Build configuration >>> + Build type ${CMAKE_BUILD_TYPE} + Install path ${CMAKE_INSTALL_PREFIX} + Compilers and Flags: + C++ Compiler ${CMAKE_CXX_COMPILER} + Type ${CMAKE_CXX_COMPILER_ID} + C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") +get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES) +if(LANGUAGES MATCHES ".*Fortran.*") + message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER} + Type ${CMAKE_Fortran_COMPILER_ID} + Fortran Flags ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}") +endif() +message(STATUS "Linker flags: + Executable ${CMAKE_EXE_LINKER_FLAGS}") +if(BUILD_SHARED_LIBS) + message(STATUS "Shared libries ${CMAKE_SHARED_LINKER_FLAGS}") +else() + message(STATUS "Static libries ${CMAKE_STATIC_LINKER_FLAGS}") +endif() +message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}") + diff --git a/cmake/Modules/FindFFTW2.cmake b/cmake/Modules/FindFFTW2.cmake new file mode 100644 index 0000000000..c77e6cf8e9 --- /dev/null +++ b/cmake/Modules/FindFFTW2.cmake @@ -0,0 +1,22 @@ +# - Find fftw2 +# Find the native FFTW2 headers and libraries. +# +# FFTW2_INCLUDE_DIRS - where to find fftw2.h, etc. +# FFTW2_LIBRARIES - List of libraries when using fftw2. +# FFTW2_FOUND - True if fftw2 found. +# + +find_path(FFTW2_INCLUDE_DIR fftw.h) + +find_library(FFTW2_LIBRARY NAMES fftw) + +set(FFTW2_LIBRARIES ${FFTW2_LIBRARY}) +set(FFTW2_INCLUDE_DIRS ${FFTW2_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set FFTW2_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(FFTW2 DEFAULT_MSG FFTW2_LIBRARY FFTW2_INCLUDE_DIR) + +mark_as_advanced(FFTW2_INCLUDE_DIR FFTW2_LIBRARY ) diff --git a/cmake/Modules/FindFFTW3.cmake b/cmake/Modules/FindFFTW3.cmake new file mode 100644 index 0000000000..552bcc4257 --- /dev/null +++ b/cmake/Modules/FindFFTW3.cmake @@ -0,0 +1,25 @@ +# - Find fftw3 +# Find the native FFTW3 headers and libraries. +# +# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc. +# FFTW3_LIBRARIES - List of libraries when using fftw3. +# FFTW3_FOUND - True if fftw3 found. +# + +find_package(PkgConfig) + +pkg_check_modules(PC_FFTW3 fftw3) +find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS}) + +find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS}) + +set(FFTW3_LIBRARIES ${FFTW3_LIBRARY}) +set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR) + +mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY ) diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake new file mode 100644 index 0000000000..a01f817cf6 --- /dev/null +++ b/cmake/Modules/FindKIM.cmake @@ -0,0 +1,22 @@ +# - Find kim +# Find the native KIM headers and libraries. +# +# KIM_INCLUDE_DIRS - where to find kim.h, etc. +# KIM_LIBRARIES - List of libraries when using kim. +# KIM_FOUND - True if kim found. +# + +find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1) + +find_library(KIM_LIBRARY NAMES kim-api-v1) + +set(KIM_LIBRARIES ${KIM_LIBRARY}) +set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR) + +mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY ) diff --git a/cmake/Modules/FindLATTE.cmake b/cmake/Modules/FindLATTE.cmake new file mode 100644 index 0000000000..74d5173bf0 --- /dev/null +++ b/cmake/Modules/FindLATTE.cmake @@ -0,0 +1,18 @@ +# - Find latte +# Find the native LATTE libraries. +# +# LATTE_LIBRARIES - List of libraries when using latte. +# LATTE_FOUND - True if latte found. +# + +find_library(LATTE_LIBRARY NAMES latte) + +set(LATTE_LIBRARIES ${LATTE_LIBRARY}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set LATTE_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(LATTE DEFAULT_MSG LATTE_LIBRARY) + +mark_as_advanced(LATTE_LIBRARY) diff --git a/cmake/Modules/FindMKL.cmake b/cmake/Modules/FindMKL.cmake new file mode 100644 index 0000000000..4246062103 --- /dev/null +++ b/cmake/Modules/FindMKL.cmake @@ -0,0 +1,22 @@ +# - Find mkl +# Find the native MKL headers and libraries. +# +# MKL_INCLUDE_DIRS - where to find mkl.h, etc. +# MKL_LIBRARIES - List of libraries when using mkl. +# MKL_FOUND - True if mkl found. +# + +find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include) + +find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64) + +set(MKL_LIBRARIES ${MKL_LIBRARY}) +set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR) + +mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY ) diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake new file mode 100644 index 0000000000..a28c959acf --- /dev/null +++ b/cmake/Modules/FindNetCDF.cmake @@ -0,0 +1,118 @@ +# - Find NetCDF +# Find the native NetCDF includes and library +# +# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are +# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are +# +# Your package can require certain interfaces to be FOUND by setting these +# +# NETCDF_CXX - require the C++ interface and link the C++ library +# NETCDF_F77 - require the F77 interface and link the fortran library +# NETCDF_F90 - require the F90 interface and link the fortran library +# +# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or +# more of "CXX;F77;F90". +# +# When interfaces are requested the user has access to interface specific hints: +# +# NETCDF_${LANG}_INCLUDE_DIR - where to search for interface header files +# NETCDF_${LANG}_LIBRARY - where to search for interface libraries +# +# This module returns these variables for the rest of the project to use. +# +# NETCDF_FOUND - True if NetCDF found including required interfaces (see below) +# NETCDF_LIBRARIES - All netcdf related libraries. +# NETCDF_INCLUDE_DIRS - All directories to include. +# NETCDF_HAS_INTERFACES - Whether requested interfaces were found or not. +# NETCDF_${LANG}_INCLUDE_DIRS/NETCDF_${LANG}_LIBRARIES - C/C++/F70/F90 only interface +# +# Normal usage would be: +# set (NETCDF_F90 "YES") +# find_package (NetCDF REQUIRED) +# target_link_libraries (uses_everthing ${NETCDF_LIBRARIES}) +# target_link_libraries (only_uses_f90 ${NETCDF_F90_LIBRARIES}) + +#search starting from user editable cache var +if (NETCDF_INCLUDE_DIR AND NETCDF_LIBRARY) + # Already in cache, be silent + set (NETCDF_FIND_QUIETLY TRUE) +endif () + +set(USE_DEFAULT_PATHS "NO_DEFAULT_PATH") +if(NETCDF_USE_DEFAULT_PATHS) + set(USE_DEFAULT_PATHS "") +endif() + +find_path (NETCDF_INCLUDE_DIR netcdf.h + HINTS "${NETCDF_DIR}/include") +mark_as_advanced (NETCDF_INCLUDE_DIR) +set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR}) + +find_library (NETCDF_LIBRARY NAMES netcdf + HINTS "${NETCDF_DIR}/lib") +mark_as_advanced (NETCDF_LIBRARY) + +set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY}) + +#start finding requested language components +set (NetCDF_libs "") +set (NetCDF_includes "${NETCDF_INCLUDE_DIR}") + +get_filename_component (NetCDF_lib_dirs "${NETCDF_LIBRARY}" PATH) +set (NETCDF_HAS_INTERFACES "YES") # will be set to NO if we're missing any interfaces + +macro (NetCDF_check_interface lang header libs) + if (NETCDF_${lang}) + #search starting from user modifiable cache var + find_path (NETCDF_${lang}_INCLUDE_DIR NAMES ${header} + HINTS "${NETCDF_INCLUDE_DIR}" + HINTS "${NETCDF_${lang}_ROOT}/include" + ${USE_DEFAULT_PATHS}) + + find_library (NETCDF_${lang}_LIBRARY NAMES ${libs} + HINTS "${NetCDF_lib_dirs}" + HINTS "${NETCDF_${lang}_ROOT}/lib" + ${USE_DEFAULT_PATHS}) + + mark_as_advanced (NETCDF_${lang}_INCLUDE_DIR NETCDF_${lang}_LIBRARY) + + #export to internal varS that rest of project can use directly + set (NETCDF_${lang}_LIBRARIES ${NETCDF_${lang}_LIBRARY}) + set (NETCDF_${lang}_INCLUDE_DIRS ${NETCDF_${lang}_INCLUDE_DIR}) + + if (NETCDF_${lang}_INCLUDE_DIR AND NETCDF_${lang}_LIBRARY) + list (APPEND NetCDF_libs ${NETCDF_${lang}_LIBRARY}) + list (APPEND NetCDF_includes ${NETCDF_${lang}_INCLUDE_DIR}) + else () + set (NETCDF_HAS_INTERFACES "NO") + message (STATUS "Failed to find NetCDF interface for ${lang}") + endif () + endif () +endmacro () + +list (FIND NetCDF_FIND_COMPONENTS "CXX" _nextcomp) +if (_nextcomp GREATER -1) + set (NETCDF_CXX 1) +endif () +list (FIND NetCDF_FIND_COMPONENTS "F77" _nextcomp) +if (_nextcomp GREATER -1) + set (NETCDF_F77 1) +endif () +list (FIND NetCDF_FIND_COMPONENTS "F90" _nextcomp) +if (_nextcomp GREATER -1) + set (NETCDF_F90 1) +endif () +NetCDF_check_interface (CXX netcdfcpp.h netcdf_c++) +NetCDF_check_interface (F77 netcdf.inc netcdff) +NetCDF_check_interface (F90 netcdf.mod netcdff) + +#export accumulated results to internal varS that rest of project can depend on +list (APPEND NetCDF_libs "${NETCDF_C_LIBRARIES}") +set (NETCDF_LIBRARIES ${NetCDF_libs}) +set (NETCDF_INCLUDE_DIRS ${NetCDF_includes}) + +# handle the QUIETLY and REQUIRED arguments and set NETCDF_FOUND to TRUE if +# all listed variables are TRUE +include (FindPackageHandleStandardArgs) +find_package_handle_standard_args (NetCDF + DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES) diff --git a/cmake/Modules/FindQE.cmake b/cmake/Modules/FindQE.cmake new file mode 100644 index 0000000000..4484bd4db2 --- /dev/null +++ b/cmake/Modules/FindQE.cmake @@ -0,0 +1,29 @@ +# - Find quantum-espresso +# Find the native QE headers and libraries. +# +# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc. +# QE_LIBRARIES - List of libraries when using quantum-espresso. +# QE_FOUND - True if quantum-espresso found. +# + +find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include) + +find_library(QECOUPLE_LIBRARY NAMES qecouple) +find_library(PW_LIBRARY NAMES pw) +find_library(QEMOD_LIBRARY NAMES qemod) +find_library(QEFFT_LIBRARY NAMES qefft) +find_library(QELA_LIBRARY NAMES qela) +find_library(CLIB_LIBRARY NAMES clib) +find_library(IOTK_LIBRARY NAMES iotk) + + +set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY}) +set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR) + +mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY) diff --git a/cmake/Modules/FindQUIP.cmake b/cmake/Modules/FindQUIP.cmake new file mode 100644 index 0000000000..4ee1baf4f8 --- /dev/null +++ b/cmake/Modules/FindQUIP.cmake @@ -0,0 +1,18 @@ +# - Find quip +# Find the native QUIP libraries. +# +# QUIP_LIBRARIES - List of libraries when using fftw3. +# QUIP_FOUND - True if fftw3 found. +# + +find_library(QUIP_LIBRARY NAMES quip) + +set(QUIP_LIBRARIES ${QUIP_LIBRARY}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY) + +mark_as_advanced(QUIP_LIBRARY) diff --git a/cmake/Modules/FindVORO.cmake b/cmake/Modules/FindVORO.cmake new file mode 100644 index 0000000000..b0cccbcd1d --- /dev/null +++ b/cmake/Modules/FindVORO.cmake @@ -0,0 +1,22 @@ +# - Find voro++ +# Find the native VORO headers and libraries. +# +# VORO_INCLUDE_DIRS - where to find voro++.hh, etc. +# VORO_LIBRARIES - List of libraries when using voro++. +# VORO_FOUND - True if voro++ found. +# + +find_path(VORO_INCLUDE_DIR voro++.hh PATH_SUFFIXES voro++) + +find_library(VORO_LIBRARY NAMES voro++) + +set(VORO_LIBRARIES ${VORO_LIBRARY}) +set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR) + +mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY ) diff --git a/cmake/Modules/OpenCLUtils.cmake b/cmake/Modules/OpenCLUtils.cmake new file mode 100644 index 0000000000..5c147a685c --- /dev/null +++ b/cmake/Modules/OpenCLUtils.cmake @@ -0,0 +1,18 @@ +function(GenerateOpenCLHeader varname outfile files) + message("Creating ${outfile}...") + file(WRITE ${outfile} "const char * ${varname} = \n") + math(EXPR ARG_END "${ARGC}-1") + + foreach(IDX RANGE 2 ${ARG_END}) + list(GET ARGV ${IDX} filename) + file(READ ${filename} content) + string(REGEX REPLACE "\\s*//[^\n]*\n" "" content "${content}") + string(REGEX REPLACE "\\\\" "\\\\\\\\" content "${content}") + string(REGEX REPLACE "\"" "\\\\\"" content "${content}") + string(REGEX REPLACE "([^\n]+)\n" "\"\\1\\\\n\"\n" content "${content}") + string(REGEX REPLACE "\n+" "\n" content "${content}") + file(APPEND ${outfile} "${content}") + endforeach() + + file(APPEND ${outfile} ";\n") +endfunction(GenerateOpenCLHeader) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake new file mode 100644 index 0000000000..c6f580f463 --- /dev/null +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -0,0 +1,183 @@ +function(FindStyleHeaders path style_class file_pattern headers) + file(GLOB files "${path}/${file_pattern}*.h") + get_property(hlist GLOBAL PROPERTY ${headers}) + + foreach(file_name ${files}) + file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) + if(is_style) + list(APPEND hlist ${file_name}) + endif() + endforeach() + set_property(GLOBAL PROPERTY ${headers} "${hlist}") +endfunction(FindStyleHeaders) + +function(AddStyleHeader path headers) + get_property(hlist GLOBAL PROPERTY ${headers}) + list(APPEND hlist ${path}) + set_property(GLOBAL PROPERTY ${headers} "${hlist}") +endfunction(AddStyleHeader) + +function(FindStyleHeadersExt path style_class extension headers sources) + get_property(hlist GLOBAL PROPERTY ${headers}) + get_property(slist GLOBAL PROPERTY ${sources}) + set(ext_list) + get_filename_component(abs_path "${path}" ABSOLUTE) + + foreach(file_name ${hlist}) + get_filename_component(basename ${file_name} NAME_WE) + set(ext_file_name "${abs_path}/${basename}_${extension}.h") + if(EXISTS "${ext_file_name}") + file(STRINGS ${ext_file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) + if(is_style) + list(APPEND ext_list ${ext_file_name}) + + set(source_file_name "${abs_path}/${basename}_${extension}.cpp") + if(EXISTS "${source_file_name}") + list(APPEND slist ${source_file_name}) + endif() + endif() + endif() + endforeach() + + list(APPEND hlist ${ext_list}) + set_property(GLOBAL PROPERTY ${headers} "${hlist}") + set_property(GLOBAL PROPERTY ${sources} "${slist}") +endfunction(FindStyleHeadersExt) + +function(CreateStyleHeader path filename) + math(EXPR N "${ARGC}-2") + + set(temp "") + if(N GREATER 0) + math(EXPR ARG_END "${ARGC}-1") + + foreach(IDX RANGE 2 ${ARG_END}) + list(GET ARGV ${IDX} FNAME) + get_filename_component(FNAME ${FNAME} NAME) + set(temp "${temp}#include \"${FNAME}\"\n") + endforeach() + endif() + message(STATUS "Generating ${filename}...") + file(WRITE "${path}/${filename}.tmp" "${temp}" ) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") +endfunction(CreateStyleHeader) + +function(GenerateStyleHeader path property style) + get_property(files GLOBAL PROPERTY ${property}) + #message("${property} = ${files}") + CreateStyleHeader("${path}" "style_${style}.h" ${files}) +endfunction(GenerateStyleHeader) + +function(RegisterNBinStyles search_path) + FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor +endfunction(RegisterNBinStyles) + +function(RegisterNPairStyles search_path) + FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor +endfunction(RegisterNPairStyles) + +function(RegisterNBinStyle path) + AddStyleHeader(${path} NBIN) +endfunction(RegisterNBinStyle) + +function(RegisterNPairStyle path) + AddStyleHeader(${path} NPAIR) +endfunction(RegisterNPairStyle) + +function(RegisterStyles search_path) + FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force + FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid + FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body + FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force + FindStyleHeaders(${search_path} COMMAND_CLASS "" COMMAND ) # command ) # input + FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify + FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force + FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump + FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify + FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force + FindStyleHeaders(${search_path} INTEGRATE_CLASS "" INTEGRATE ) # integrate ) # update + FindStyleHeaders(${search_path} KSPACE_CLASS "" KSPACE ) # kspace ) # force + FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update + FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor + FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor + FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor + FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor + FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force + FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump + FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain +endfunction(RegisterStyles) + +function(RemovePackageHeader headers pkg_header) + get_property(hlist GLOBAL PROPERTY ${headers}) + list(REMOVE_ITEM hlist ${pkg_header}) + set_property(GLOBAL PROPERTY ${headers} "${hlist}") +endfunction(RemovePackageHeader) + +function(DetectAndRemovePackageHeader fname) + RemovePackageHeader(ANGLE ${fname}) + RemovePackageHeader(ATOM_VEC ${fname}) + RemovePackageHeader(BODY ${fname}) + RemovePackageHeader(BOND ${fname}) + RemovePackageHeader(COMMAND ${fname}) + RemovePackageHeader(COMPUTE ${fname}) + RemovePackageHeader(DIHEDRAL ${fname}) + RemovePackageHeader(DUMP ${fname}) + RemovePackageHeader(FIX ${fname}) + RemovePackageHeader(IMPROPER ${fname}) + RemovePackageHeader(INTEGRATE ${fname}) + RemovePackageHeader(KSPACE ${fname}) + RemovePackageHeader(MINIMIZE ${fname}) + RemovePackageHeader(NBIN ${fname}) + RemovePackageHeader(NPAIR ${fname}) + RemovePackageHeader(NSTENCIL ${fname}) + RemovePackageHeader(NTOPO ${fname}) + RemovePackageHeader(PAIR ${fname}) + RemovePackageHeader(READER ${fname}) + RemovePackageHeader(REGION ${fname}) +endfunction(DetectAndRemovePackageHeader) + +function(RegisterStylesExt search_path extension sources) + FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources}) + FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources}) + FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources}) + FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources}) + FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources}) + FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources}) + FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources}) + FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources}) + FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources}) + FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources}) + FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources}) + FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources}) + FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources}) + FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources}) + FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources}) + FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources}) + FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources}) + FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources}) + FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources}) + FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources}) +endfunction(RegisterStylesExt) + +function(GenerateStyleHeaders output_path) + GenerateStyleHeader(${output_path} ANGLE angle ) # force + GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid + GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body + GenerateStyleHeader(${output_path} BOND bond ) # force + GenerateStyleHeader(${output_path} COMMAND command ) # input + GenerateStyleHeader(${output_path} COMPUTE compute ) # modify + GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force + GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump + GenerateStyleHeader(${output_path} FIX fix ) # modify + GenerateStyleHeader(${output_path} IMPROPER improper ) # force + GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update + GenerateStyleHeader(${output_path} KSPACE kspace ) # force + GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update + GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor + GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor + GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor + GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor + GenerateStyleHeader(${output_path} PAIR pair ) # force + GenerateStyleHeader(${output_path} READER reader ) # read_dump + GenerateStyleHeader(${output_path} REGION region ) # domain +endfunction(GenerateStyleHeaders) diff --git a/cmake/README.md b/cmake/README.md new file mode 100644 index 0000000000..cc67cceb52 --- /dev/null +++ b/cmake/README.md @@ -0,0 +1,19 @@ +cmake-buildsystem +----------------- + +To use the cmake build system instead of the make-driven one, do: +``` +cmake /path/to/lammps/source/cmake +``` +(please note the cmake directory as the very end) + +To enable package, e.g. GPU do +``` +cmake /path/to/lammps/source/cmake -DENABLE_GPU=ON +``` + +cmake has many many options, do get an overview use the curses-based cmake interface, ccmake: +``` +ccmake /path/to/lammps/source/cmake +``` +(Don't forget to press "g" for generate once you are done with configuring) diff --git a/cmake/gpu/lal_pppm_d.cu b/cmake/gpu/lal_pppm_d.cu new file mode 100644 index 0000000000..a49a535013 --- /dev/null +++ b/cmake/gpu/lal_pppm_d.cu @@ -0,0 +1,4 @@ +#define grdtyp double +#define grdtyp4 double4 + +#include "lal_pppm.cu" diff --git a/cmake/gpu/lal_pppm_f.cu b/cmake/gpu/lal_pppm_f.cu new file mode 100644 index 0000000000..e7f5116fa0 --- /dev/null +++ b/cmake/gpu/lal_pppm_f.cu @@ -0,0 +1,4 @@ +#define grdtyp float +#define grdtyp4 float4 + +#include "lal_pppm.cu" diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in new file mode 100644 index 0000000000..c5e1701782 --- /dev/null +++ b/cmake/pkgconfig/liblammps.pc.in @@ -0,0 +1,18 @@ +# pkg-config file for lammps +# https://people.freedesktop.org/~dbn/pkg-config-guide.html +# Usage: cc `pkg-config --cflags --libs liblammps` -o myapp myapp.c +# after you added @CMAKE_INSTALL_FULL_LIBDIR@/pkg-config to PKG_CONFIG_PATH, +# e.g. export PKG_CONFIG_PATH=@CMAKE_INSTALL_FULL_LIBDIR@/pkgconfig + +prefix=@CMAKE_INSTALL_FULL_PREFIX@ +libdir=@CMAKE_INSTALL_FULL_LIBDIR@ +includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@ + +Name: liblammps@LAMMPS_MACHINE@ +Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library +URL: http://lammps.sandia.gov +Version: +Requires: +Libs: -L${libdir} -llammps@LAMMPS_MACHINE@ +Libs.private: -lm +Cflags: -I${includedir} @LAMMPS_API_DEFINES@ diff --git a/doc/Makefile b/doc/Makefile index 2274ca5550..6e6f36a378 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -20,7 +20,8 @@ ifeq ($(shell which virtualenv >/dev/null 2>&1; echo $$?), 0) HAS_VIRTUALENV = YES endif -SOURCES=$(wildcard src/*.txt) +SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') +SOURCES=$(filter-out src/lammps_commands.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) .PHONY: help clean-all clean epub html pdf old venv spelling anchor_check @@ -55,7 +56,7 @@ html: $(OBJECTS) $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ cp -r src/* $(RSTDIR)/ ;\ - sphinx-build -j 8 -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ + sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ echo "############################################" ;\ doc_anchor_check src/*.txt ;\ echo "############################################" ;\ @@ -91,7 +92,7 @@ epub: $(OBJECTS) @(\ . $(VENV)/bin/activate ;\ cp -r src/* $(RSTDIR)/ ;\ - sphinx-build -j 8 -b epub -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ + sphinx-build $(SPHINXEXTRA) -b epub -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ deactivate ;\ ) @mv epub/LAMMPS.epub . @@ -159,7 +160,7 @@ $(VENV): @( \ virtualenv -p $(PYTHON) $(VENV); \ . $(VENV)/bin/activate; \ - pip install Sphinx==1.5.6; \ + pip install Sphinx; \ pip install sphinxcontrib-images; \ deactivate;\ ) diff --git a/doc/src/Eqs/angle_class2_p6.jpg b/doc/src/Eqs/angle_class2_p6.jpg new file mode 100644 index 0000000000..c096f6922c Binary files /dev/null and b/doc/src/Eqs/angle_class2_p6.jpg differ diff --git a/doc/src/Eqs/angle_cosine_buck6d.jpg b/doc/src/Eqs/angle_cosine_buck6d.jpg new file mode 100644 index 0000000000..69b668c086 Binary files /dev/null and b/doc/src/Eqs/angle_cosine_buck6d.jpg differ diff --git a/doc/src/Eqs/bond_gromos.jpg b/doc/src/Eqs/bond_gromos.jpg new file mode 100644 index 0000000000..479e6b2d3b Binary files /dev/null and b/doc/src/Eqs/bond_gromos.jpg differ diff --git a/doc/src/Eqs/bond_gromos.tex b/doc/src/Eqs/bond_gromos.tex new file mode 100644 index 0000000000..2cd8c39535 --- /dev/null +++ b/doc/src/Eqs/bond_gromos.tex @@ -0,0 +1,10 @@ +\documentclass[12pt]{article} +\pagestyle{empty} + +\begin{document} + +$$ + E = K (r^2 - r_0^2)^2 +$$ + +\end{document} diff --git a/doc/src/Eqs/fix_mvv_dpd.jpg b/doc/src/Eqs/fix_mvv_dpd.jpg new file mode 100644 index 0000000000..b5f39bb470 Binary files /dev/null and b/doc/src/Eqs/fix_mvv_dpd.jpg differ diff --git a/doc/src/Eqs/fix_mvv_dpd.tex b/doc/src/Eqs/fix_mvv_dpd.tex new file mode 100644 index 0000000000..685d527763 --- /dev/null +++ b/doc/src/Eqs/fix_mvv_dpd.tex @@ -0,0 +1,21 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + v(t+\frac{\Delta t}{2}) = v(t) + \frac{\Delta t}{2}\cdot a(t), +$$ + +$$ + r(t+\Delta t) = r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}), +$$ + +$$ + a(t+\Delta t) = \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right], +$$ + +$$ + v(t+\Delta t) = v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t+\Delta t) +$$ + +\end{document} diff --git a/doc/src/Eqs/fix_rhok.jpg b/doc/src/Eqs/fix_rhok.jpg new file mode 100644 index 0000000000..829a866be4 Binary files /dev/null and b/doc/src/Eqs/fix_rhok.jpg differ diff --git a/doc/src/Eqs/fix_rhok.tex b/doc/src/Eqs/fix_rhok.tex new file mode 100644 index 0000000000..a468dfedc9 --- /dev/null +++ b/doc/src/Eqs/fix_rhok.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\begin{document} + +\begin{eqnarray*} + U &=& \frac{1}{2} K (|\rho_{\vec{k}}| - a)^2 \\ + \rho_{\vec{k}} &=& \sum_j^N \exp(-i\vec{k} \cdot \vec{r}_j )/\sqrt{N} \\ + \vec{k} &=& (2\pi n_x /L_x , 2\pi n_y /L_y , 2\pi n_z/L_z ) +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/improper_inversion_harmonic.jpg b/doc/src/Eqs/improper_inversion_harmonic.jpg new file mode 100644 index 0000000000..793311e8ad Binary files /dev/null and b/doc/src/Eqs/improper_inversion_harmonic.jpg differ diff --git a/doc/src/Eqs/pair_buck6d.jpg b/doc/src/Eqs/pair_buck6d.jpg new file mode 100644 index 0000000000..ca7f071b03 Binary files /dev/null and b/doc/src/Eqs/pair_buck6d.jpg differ diff --git a/doc/src/Eqs/pair_buck6d.txt b/doc/src/Eqs/pair_buck6d.txt new file mode 100644 index 0000000000..4888444d8c --- /dev/null +++ b/doc/src/Eqs/pair_buck6d.txt @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +\begin{eqnarray*} + E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\ +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/pair_coul_gauss.jpg b/doc/src/Eqs/pair_coul_gauss.jpg new file mode 100644 index 0000000000..c286650eb2 Binary files /dev/null and b/doc/src/Eqs/pair_coul_gauss.jpg differ diff --git a/doc/src/Eqs/pair_edpd_force.jpg b/doc/src/Eqs/pair_edpd_force.jpg new file mode 100644 index 0000000000..fabb6f772e Binary files /dev/null and b/doc/src/Eqs/pair_edpd_force.jpg differ diff --git a/doc/src/Eqs/pair_edpd_force.tex b/doc/src/Eqs/pair_edpd_force.tex new file mode 100644 index 0000000000..f6a0ca0d3c --- /dev/null +++ b/doc/src/Eqs/pair_edpd_force.tex @@ -0,0 +1,33 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \mathbf{F}_{ij}^{C} = \alpha_{ij}{\omega_{C}}(r_{ij})\mathbf{e}_{ij}, +$$ + +$$ + \mathbf{F}_{ij}^{D} = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij}, +$$ + +$$ + \mathbf{F}_{ij}^{R} = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij}, +$$ + +$$ + \omega_{C}(r) = 1 - r/r_c, +$$ + +$$ + \alpha_{ij} = A\cdot k_B(T_i + T_j)/2, +$$ + +$$ + \omega_{D}(r) = \omega^2_{R}(r) = (1-r/r_c)^s, +$$ + +$$ + \sigma_{ij}^2 = 4\gamma k_B T_i T_j/(T_i + T_j), +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_edpd_gov.jpg b/doc/src/Eqs/pair_edpd_gov.jpg new file mode 100644 index 0000000000..10b303a218 Binary files /dev/null and b/doc/src/Eqs/pair_edpd_gov.jpg differ diff --git a/doc/src/Eqs/pair_edpd_gov.tex b/doc/src/Eqs/pair_edpd_gov.tex new file mode 100644 index 0000000000..782cdec99e --- /dev/null +++ b/doc/src/Eqs/pair_edpd_gov.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \frac{\mathrm{d}^2 \mathbf{r}_i}{\mathrm{d} t^2}= + \frac{\mathrm{d} \mathbf{v}_i}{\mathrm{d} t} + =\mathbf{F}_{i}=\sum_{i\neq j}(\mathbf{F}_{ij}^{C}+\mathbf{F}_{ij}^{D}+\mathbf{F}_{ij}^{R}), +$$ + +$$ + C_v\frac{\mathrm{d} T_i}{\mathrm{d} t}= q_{i} = \sum_{i\neq j}(q_{ij}^{C}+q_{ij}^{V}+q_{ij}^{R}), +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_edpd_heat.jpg b/doc/src/Eqs/pair_edpd_heat.jpg new file mode 100644 index 0000000000..b9256a1d13 Binary files /dev/null and b/doc/src/Eqs/pair_edpd_heat.jpg differ diff --git a/doc/src/Eqs/pair_edpd_heat.tex b/doc/src/Eqs/pair_edpd_heat.tex new file mode 100644 index 0000000000..241a1bad64 --- /dev/null +++ b/doc/src/Eqs/pair_edpd_heat.tex @@ -0,0 +1,29 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + q_i^C = \sum_{j \ne i} k_{ij} \omega_{CT}(r_{ij}) \left( \frac{1}{T_i} - \frac{1}{T_j} \right), +$$ + +$$ + q_i^V = \frac{1}{2 C_v}\sum_{j \ne i}{ \left\{ \omega_D(r_{ij})\left[\gamma_{ij} \left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right)^2 - \frac{\left( \sigma _{ij} \right)^2}{m}\right] - \sigma _{ij} \omega_R(r_{ij})\left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right){\xi_{ij}} \right\} }, +$$ + +$$ + q_i^R = \sum_{j \ne i} \beta _{ij} \omega_{RT}(r_{ij}) d {t^{ - 1/2}} \xi_{ij}^e, +$$ + +$$ + \omega_{CT}(r)=\omega_{RT}^2(r)=\left(1-r/r_{ct}\right)^{s_T}, +$$ + +$$ + k_{ij}=C_v^2\kappa(T_i + T_j)^2/4k_B, +$$ + +$$ + \beta_{ij}^2=2k_Bk_{ij}, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_edpd_kappa.jpg b/doc/src/Eqs/pair_edpd_kappa.jpg new file mode 100644 index 0000000000..158974d374 Binary files /dev/null and b/doc/src/Eqs/pair_edpd_kappa.jpg differ diff --git a/doc/src/Eqs/pair_edpd_kappa.tex b/doc/src/Eqs/pair_edpd_kappa.tex new file mode 100644 index 0000000000..ac5ca9f740 --- /dev/null +++ b/doc/src/Eqs/pair_edpd_kappa.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \kappa = \frac{315k_B\upsilon }{2\pi \rho C_v r_{ct}^5}\frac{1}{Pr}, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_mdpd_force.jpg b/doc/src/Eqs/pair_mdpd_force.jpg new file mode 100644 index 0000000000..9b0e573b79 Binary files /dev/null and b/doc/src/Eqs/pair_mdpd_force.jpg differ diff --git a/doc/src/Eqs/pair_mdpd_force.tex b/doc/src/Eqs/pair_mdpd_force.tex new file mode 100644 index 0000000000..b5c8d9be4a --- /dev/null +++ b/doc/src/Eqs/pair_mdpd_force.tex @@ -0,0 +1,17 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \mathbf{F}_{ij}^C = Aw_c(r_{ij})\mathbf{e}_{ij} + B(\rho_i+\rho_j)w_d(r_{ij})\mathbf{e}_{ij}, +$$ + +$$ + \mathbf{F}_{ij}^{D} = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij}, +$$ + +$$ + \mathbf{F}_{ij}^{R} = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij}, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_tdpd_flux.jpg b/doc/src/Eqs/pair_tdpd_flux.jpg new file mode 100644 index 0000000000..9da788ae9b Binary files /dev/null and b/doc/src/Eqs/pair_tdpd_flux.jpg differ diff --git a/doc/src/Eqs/pair_tdpd_flux.tex b/doc/src/Eqs/pair_tdpd_flux.tex new file mode 100644 index 0000000000..f753f16acf --- /dev/null +++ b/doc/src/Eqs/pair_tdpd_flux.tex @@ -0,0 +1,21 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + Q_{ij}^D = -\kappa_{ij} w_{DC}(r_{ij}) \left( C_i - C_j \right), +$$ + +$$ + Q_{ij}^R = \epsilon_{ij}\left( C_i + C_j \right) w_{RC}(r_{ij}) \xi_{ij}, +$$ + +$$ + w_{DC}(r_{ij})=w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^{\rm power\_{cc}}, +$$ + +$$ + \epsilon_{ij}^2 = m_s^2\kappa_{ij}\rho, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_tdpd_force.jpg b/doc/src/Eqs/pair_tdpd_force.jpg new file mode 100644 index 0000000000..f6feb35397 Binary files /dev/null and b/doc/src/Eqs/pair_tdpd_force.jpg differ diff --git a/doc/src/Eqs/pair_tdpd_force.tex b/doc/src/Eqs/pair_tdpd_force.tex new file mode 100644 index 0000000000..49edff9700 --- /dev/null +++ b/doc/src/Eqs/pair_tdpd_force.tex @@ -0,0 +1,29 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \mathbf{F}_{ij}^{C} = A{\omega_{C}}(r_{ij})\mathbf{e}_{ij}, +$$ + +$$ + \mathbf{F}_{ij}^{D} = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij}, +$$ + +$$ + \mathbf{F}_{ij}^{R} = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij}, +$$ + +$$ + \omega_{C}(r) = 1 - r/r_c, +$$ + +$$ + \omega_{D}(r) = \omega^2_{R}(r) = (1-r/r_c)^{\rm power\_f}, +$$ + +$$ + \sigma^2 = 2\gamma k_B T, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_tdpd_gov.jpg b/doc/src/Eqs/pair_tdpd_gov.jpg new file mode 100644 index 0000000000..0ed793a132 Binary files /dev/null and b/doc/src/Eqs/pair_tdpd_gov.jpg differ diff --git a/doc/src/Eqs/pair_tdpd_gov.tex b/doc/src/Eqs/pair_tdpd_gov.tex new file mode 100644 index 0000000000..e4b5f5790a --- /dev/null +++ b/doc/src/Eqs/pair_tdpd_gov.tex @@ -0,0 +1,13 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \frac{\mathrm{d}^2 \mathbf{r}_i}{\mathrm{d} t^2} = \frac{\mathrm{d} \mathbf{v}_i}{\mathrm{d} t}=\mathbf{F}_{i}=\sum_{i\neq j}(\mathbf{F}_{ij}^{C}+\mathbf{F}_{ij}^{D}+\mathbf{F}_{ij}^{R}), +$$ + +$$ + \frac{\mathrm{d} C_{i}}{\mathrm{d} t}= Q_{i} = \sum_{i\neq j}(Q_{ij}^{D}+Q_{ij}^{R}) + Q_{i}^{S}, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_ufm.jpg b/doc/src/Eqs/pair_ufm.jpg new file mode 100644 index 0000000000..40273da680 Binary files /dev/null and b/doc/src/Eqs/pair_ufm.jpg differ diff --git a/doc/src/Eqs/pair_ufm.tex b/doc/src/Eqs/pair_ufm.tex new file mode 100644 index 0000000000..8a6dde5520 --- /dev/null +++ b/doc/src/Eqs/pair_ufm.tex @@ -0,0 +1,14 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + E = -\varepsilon\, \ln{\left[1-\exp{\left(-r^{2}/\sigma^{2}\right)}\right]} \qquad r < r_c +$$ + +$$ + \varepsilon = p\,k_B\,T +$$ + +\end{document} + diff --git a/doc/src/JPG/bow_tutorial_01.png b/doc/src/JPG/bow_tutorial_01.png new file mode 100755 index 0000000000..2060927250 Binary files /dev/null and b/doc/src/JPG/bow_tutorial_01.png differ diff --git a/doc/src/JPG/bow_tutorial_01_small.png b/doc/src/JPG/bow_tutorial_01_small.png new file mode 100755 index 0000000000..a31ad22501 Binary files /dev/null and b/doc/src/JPG/bow_tutorial_01_small.png 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-21,7 +21,7 @@

LAMMPS Documentation :c,h3 -24 Jul 2017 version :c,h4 +8 Mar 2018 version :c,h4 Version info: :h4 @@ -79,7 +79,7 @@ bug reports and feature requests are mainly coordinated through the "LAMMPS project on GitHub."_https://github.com/lammps/lammps The lammps.org domain, currently hosting "public continuous integration testing"_https://ci.lammps.org/job/lammps/ and "precompiled Linux -RPM and Windows installer packages"_http://rpm.lammps.org is located +RPM and Windows installer packages"_http://packages.lammps.org is located at Temple University and managed by Richard Berger, richard.berger at temple.edu. @@ -176,11 +176,11 @@ END_RST --> 5.1 "Measuring performance"_acc_1 :ulb,b 5.2 "Algorithms and code options to boost performace"_acc_2 :b 5.3 "Accelerator packages with optimized styles"_acc_3 :b - 5.3.1 "GPU package"_accelerate_gpu.html :ulb,b + 5.3.1 "GPU package"_accelerate_gpu.html :b 5.3.2 "USER-INTEL package"_accelerate_intel.html :b 5.3.3 "KOKKOS package"_accelerate_kokkos.html :b 5.3.4 "USER-OMP package"_accelerate_omp.html :b - 5.3.5 "OPT package"_accelerate_opt.html :ule,b + 5.3.5 "OPT package"_accelerate_opt.html :b 5.4 "Comparison of various accelerator packages"_acc_4 :ule,b "How-to discussions"_Section_howto.html :l 6.1 "Restarting a simulation"_howto_1 :ulb,b diff --git a/doc/src/PDF/USER-CGDNA-overview.pdf b/doc/src/PDF/USER-CGDNA-overview.pdf index cada7eaebf..e329877bc2 100644 Binary files a/doc/src/PDF/USER-CGDNA-overview.pdf and b/doc/src/PDF/USER-CGDNA-overview.pdf differ diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index a14d93cd69..2d28758819 100644 Binary files a/doc/src/PDF/colvars-refman-lammps.pdf and b/doc/src/PDF/colvars-refman-lammps.pdf differ diff --git a/doc/src/Section_accelerate.txt b/doc/src/Section_accelerate.txt index 8812358886..bb0c93b8aa 100644 --- a/doc/src/Section_accelerate.txt +++ b/doc/src/Section_accelerate.txt @@ -233,8 +233,8 @@ set any needed options for the package via "-pk" "command-line switch"_Section_s use accelerated styles in your input via "-sf" "command-line switch"_Section_start.html#start_6 or "suffix"_suffix.html command | lmp_machine -in in.script -sf gpu :tb(c=2,s=|) -Note that the first 4 steps can be done as a single command, using the -src/Make.py tool. This tool is discussed in "Section +Note that the first 4 steps can be done as a single command with +suitable make command invocations. This is discussed in "Section 4"_Section_packages.html of the manual, and its use is illustrated in the individual accelerator sections. Typically these steps only need to be done once, to create an executable that uses one diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index f1eb225fe5..faf254f93d 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -532,7 +532,8 @@ package"_Section_start.html#start_3. "dump vtk"_dump_vtk.html, "group2ndx"_group2ndx.html, "ndx2group"_group2ndx.html, -"temper/grem"_temper_grem.html :tb(c=3,ea=c) +"temper/grem"_temper_grem.html, +"temper/npt"_temper_npt.html :tb(c=3,ea=c) :line @@ -579,6 +580,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "halt"_fix_halt.html, "heat"_fix_heat.html, "indent"_fix_indent.html, +"latte"_fix_latte.html, "langevin (k)"_fix_langevin.html, "lineforce"_fix_lineforce.html, "momentum (k)"_fix_momentum.html, @@ -617,8 +619,9 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "pour"_fix_pour.html, "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, -"property/atom"_fix_property_atom.html, -"python"_fix_python.html, +"property/atom (k)"_fix_property_atom.html, +"python/invoke"_fix_python_invoke.html, +"python/move"_fix_python_move.html, "qeq/comb (o)"_fix_qeq_comb.html, "qeq/dynamic"_fix_qeq.html, "qeq/fire"_fix_qeq.html, @@ -635,10 +638,10 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "rigid/nve (o)"_fix_rigid.html, "rigid/nvt (o)"_fix_rigid.html, "rigid/small (o)"_fix_rigid.html, -"rigid/small/nph (o)"_fix_rigid.html, -"rigid/small/npt (o)"_fix_rigid.html, -"rigid/small/nve (o)"_fix_rigid.html, -"rigid/small/nvt (o)"_fix_rigid.html, +"rigid/small/nph"_fix_rigid.html, +"rigid/small/npt"_fix_rigid.html, +"rigid/small/nve"_fix_rigid.html, +"rigid/small/nvt"_fix_rigid.html, "setforce (k)"_fix_setforce.html, "shake"_fix_shake.html, "spring"_fix_spring.html, @@ -666,7 +669,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "wall/harmonic"_fix_wall.html, "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, -"wall/lj93"_fix_wall.html, +"wall/lj93 (k)"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, @@ -681,13 +684,14 @@ package"_Section_start.html#start_3. "atc"_fix_atc.html, "ave/correlate/long"_fix_ave_correlate_long.html, "colvars"_fix_colvars.html, -"dpd/energy"_fix_dpd_energy.html, +"dpd/energy (k)"_fix_dpd_energy.html, "drude"_fix_drude.html, "drude/transform/direct"_fix_drude_transform.html, "drude/transform/reverse"_fix_drude_transform.html, +"edpd/source"_fix_dpd_source.html, "eos/cv"_fix_eos_cv.html, "eos/table"_fix_eos_table.html, -"eos/table/rx"_fix_eos_table_rx.html, +"eos/table/rx (k)"_fix_eos_table_rx.html, "filter/corotate"_fix_filter_corotate.html, "flow/gauss"_fix_flow_gauss.html, "gle"_fix_gle.html, @@ -704,6 +708,9 @@ package"_Section_start.html#start_3. "meso"_fix_meso.html, "manifoldforce"_fix_manifoldforce.html, "meso/stationary"_fix_meso_stationary.html, +"mvv/dpd"_fix_mvv_dpd.html, +"mvv/edpd"_fix_mvv_dpd.html, +"mvv/tdpd"_fix_mvv_dpd.html, "nve/dot"_fix_nve_dot.html, "nve/dotc/langevin"_fix_nve_dotc_langevin.html, "nve/manifold/rattle"_fix_nve_manifold_rattle.html, @@ -714,17 +721,20 @@ package"_Section_start.html#start_3. "nve/eff"_fix_nve_eff.html, "nvt/eff"_fix_nh_eff.html, "nvt/sllod/eff"_fix_nvt_sllod_eff.html, +"npt/uef"_fix_nh_uef.html, +"nvt/uef"_fix_nh_uef.html, "phonon"_fix_phonon.html, "pimd"_fix_pimd.html, "qbmsst"_fix_qbmsst.html, "qeq/reax (ko)"_fix_qeq_reax.html, "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, -"reax/c/bonds"_fix_reax_bonds.html, -"reax/c/species"_fix_reaxc_species.html, -"rx"_fix_rx.html, +"reax/c/bonds (k)"_fix_reax_bonds.html, +"reax/c/species (k)"_fix_reaxc_species.html, +"rhok"_fix_rhok.html, +"rx (k)"_fix_rx.html, "saed/vtk"_fix_saed_vtk.html, -"shardlow"_fix_shardlow.html, +"shardlow (k)"_fix_shardlow.html, "smd"_fix_smd.html, "smd/adjust/dt"_fix_smd_adjust_dt.html, "smd/integrate/tlsph"_fix_smd_integrate_tlsph.html, @@ -732,6 +742,7 @@ package"_Section_start.html#start_3. "smd/move/triangulated/surface"_fix_smd_move_triangulated_surface.html, "smd/setvel"_fix_smd_setvel.html, "smd/wall/surface"_fix_smd_wall_surface.html, +"tdpd/source"_fix_dpd_source.html, "temp/rescale/eff"_fix_temp_rescale_eff.html, "ti/spring"_fix_ti_spring.html, "ttm/mod"_fix_ttm.html, @@ -750,6 +761,7 @@ package"_Section_accelerate.html. This is indicated by additional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. +"aggregate/atom"_compute_cluster_atom.html, "angle"_compute_angle.html, "angle/local"_compute_angle_local.html, "angmom/chunk"_compute_angmom_chunk.html, @@ -775,6 +787,7 @@ KOKKOS, o = USER-OMP, t = OPT. "erotate/sphere"_compute_erotate_sphere.html, "erotate/sphere/atom"_compute_erotate_sphere_atom.html, "event/displace"_compute_event_displace.html, +"fragment/atom"_compute_cluster_atom.html, "global/atom"_compute_global_atom.html, "group/group"_compute_group_group.html, "gyration"_compute_gyration.html, @@ -836,6 +849,7 @@ package"_Section_start.html#start_3. "cnp/atom"_compute_cnp_atom.html, "dpd"_compute_dpd.html, "dpd/atom"_compute_dpd_atom.html, +"edpd/temp/atom"_compute_edpd_temp_atom.html, "fep"_compute_fep.html, "force/tally"_compute_tally.html, "heat/flux/tally"_compute_tally.html, @@ -846,6 +860,7 @@ package"_Section_start.html#start_3. "meso/t/atom"_compute_meso_t_atom.html, "pe/tally"_compute_tally.html, "pe/mol/tally"_compute_tally.html, +"pressure/uef"_compute_pressure_uef.html, "saed"_compute_saed.html, "smd/contact/radius"_compute_smd_contact_radius.html, "smd/damage"_compute_smd_damage.html, @@ -868,11 +883,13 @@ package"_Section_start.html#start_3. "smd/ulsph/stress"_compute_smd_ulsph_stress.html, "smd/vol"_compute_smd_vol.html, "stress/tally"_compute_tally.html, +"tdpd/cc/atom"_compute_tdpd_cc_atom.html, "temp/drude"_compute_temp_drude.html, "temp/eff"_compute_temp_eff.html, "temp/deform/eff"_compute_temp_deform_eff.html, "temp/region/eff"_compute_temp_region_eff.html, "temp/rotate"_compute_temp_rotate.html, +"temp/uef"_compute_temp_uef.html, "xrd"_compute_xrd.html :tb(c=6,ea=c) :line @@ -890,10 +907,10 @@ KOKKOS, o = USER-OMP, t = OPT. "none"_pair_none.html, "zero"_pair_zero.html, "hybrid"_pair_hybrid.html, -"hybrid/overlay"_pair_hybrid.html, +"hybrid/overlay (k)"_pair_hybrid.html, "adp (o)"_pair_adp.html, -"airebo (o)"_pair_airebo.html, -"airebo/morse (o)"_pair_airebo.html, +"airebo (oi)"_pair_airebo.html, +"airebo/morse (oi)"_pair_airebo.html, "beck (go)"_pair_beck.html, "body"_pair_body.html, "bop"_pair_bop.html, @@ -904,11 +921,12 @@ KOKKOS, o = USER-OMP, t = OPT. "born/coul/long/cs"_pair_born.html, "born/coul/msm (o)"_pair_born.html, "born/coul/wolf (go)"_pair_born.html, +"born/coul/wolf/cs"_pair_born.html, "brownian (o)"_pair_brownian.html, "brownian/poly (o)"_pair_brownian.html, -"buck (gkio)"_pair_buck.html, -"buck/coul/cut (gkio)"_pair_buck.html, -"buck/coul/long (gkio)"_pair_buck.html, +"buck (giko)"_pair_buck.html, +"buck/coul/cut (giko)"_pair_buck.html, +"buck/coul/long (giko)"_pair_buck.html, "buck/coul/long/cs"_pair_buck.html, "buck/coul/msm (o)"_pair_buck.html, "buck/long/coul/long (o)"_pair_buck_long.html, @@ -923,12 +941,13 @@ KOKKOS, o = USER-OMP, t = OPT. "coul/msm"_pair_coul.html, "coul/streitz"_pair_coul.html, "coul/wolf (ko)"_pair_coul.html, -"dpd (go)"_pair_dpd.html, +"coul/wolf/cs"_pair_coul.html, +"dpd (gio)"_pair_dpd.html, "dpd/tstat (go)"_pair_dpd.html, "dsmc"_pair_dsmc.html, -"eam (gkiot)"_pair_eam.html, -"eam/alloy (gkot)"_pair_eam.html, -"eam/fs (gkot)"_pair_eam.html, +"eam (gikot)"_pair_eam.html, +"eam/alloy (gikot)"_pair_eam.html, +"eam/fs (gikot)"_pair_eam.html, "eim (o)"_pair_eim.html, "gauss (go)"_pair_gauss.html, "gayberne (gio)"_pair_gayberne.html, @@ -942,7 +961,7 @@ KOKKOS, o = USER-OMP, t = OPT. "kim"_pair_kim.html, "lcbop"_pair_lcbop.html, "line/lj"_pair_line_lj.html, -"lj/charmm/coul/charmm (ko)"_pair_charmm.html, +"lj/charmm/coul/charmm (iko)"_pair_charmm.html, "lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html, "lj/charmm/coul/long (giko)"_pair_charmm.html, "lj/charmm/coul/msm"_pair_charmm.html, @@ -959,6 +978,7 @@ KOKKOS, o = USER-OMP, t = OPT. "lj/cut/coul/long (gikot)"_pair_lj.html, "lj/cut/coul/long/cs"_pair_lj.html, "lj/cut/coul/msm (go)"_pair_lj.html, +"lj/cut/coul/wolf (o)"_pair_lj.html, "lj/cut/dipole/cut (go)"_pair_dipole.html, "lj/cut/dipole/long"_pair_dipole.html, "lj/cut/tip4p/cut (o)"_pair_lj.html, @@ -990,24 +1010,25 @@ KOKKOS, o = USER-OMP, t = OPT. "polymorphic"_pair_polymorphic.html, "python"_pair_python.html, "reax"_pair_reax.html, -"rebo (o)"_pair_airebo.html, +"rebo (oi)"_pair_airebo.html, "resquared (go)"_pair_resquared.html, -"snap"_pair_snap.html, +"snap (k)"_pair_snap.html, "soft (go)"_pair_soft.html, -"sw (gkio)"_pair_sw.html, +"sw (giko)"_pair_sw.html, "table (gko)"_pair_table.html, -"tersoff (gkio)"_pair_tersoff.html, +"tersoff (giko)"_pair_tersoff.html, "tersoff/mod (gko)"_pair_tersoff_mod.html, "tersoff/mod/c (o)"_pair_tersoff_mod.html, "tersoff/zbl (gko)"_pair_tersoff_zbl.html, "tip4p/cut (o)"_pair_coul.html, "tip4p/long (o)"_pair_coul.html, "tri/lj"_pair_tri_lj.html, +"ufm (got)"_pair_ufm.html, "vashishta (ko)"_pair_vashishta.html, "vashishta/table (o)"_pair_vashishta.html, -"yukawa (go)"_pair_yukawa.html, +"yukawa (gok)"_pair_yukawa.html, "yukawa/colloid (go)"_pair_yukawa_colloid.html, -"zbl (go)"_pair_zbl.html :tb(c=4,ea=c) +"zbl (gok)"_pair_zbl.html :tb(c=4,ea=c) These are additional pair styles in USER packages, which can be used if "LAMMPS is built with the appropriate @@ -1020,12 +1041,14 @@ package"_Section_start.html#start_3. "coul/diel (o)"_pair_coul_diel.html, "coul/long/soft (o)"_pair_lj_soft.html, "dpd/fdt"_pair_dpd_fdt.html, -"dpd/fdt/energy"_pair_dpd_fdt.html, +"dpd/fdt/energy (k)"_pair_dpd_fdt.html, "eam/cd (o)"_pair_eam.html, "edip (o)"_pair_edip.html, "edip/multi"_pair_edip.html, +"edpd"_pair_meso.html, "eff/cut"_pair_eff.html, -"exp6/rx"_pair_exp6_rx.html, +"exp6/rx (k)"_pair_exp6_rx.html, +"extep"_pair_extep.html, "gauss/cut"_pair_gauss.html, "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "lennard/mdf"_pair_mdf.html, @@ -1041,6 +1064,8 @@ package"_Section_start.html#start_3. "lj/sdk (gko)"_pair_sdk.html, "lj/sdk/coul/long (go)"_pair_sdk.html, "lj/sdk/coul/msm (o)"_pair_sdk.html, +"mdpd"_pair_meso.html, +"mdpd/rhosum"_pair_meso.html, "meam/c"_pair_meam.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, @@ -1049,7 +1074,7 @@ package"_Section_start.html#start_3. "morse/smooth/linear"_pair_morse.html, "morse/soft"_pair_morse.html, "multi/lucy"_pair_multi_lucy.html, -"multi/lucy/rx"_pair_multi_lucy_rx.html, +"multi/lucy/rx (k)"_pair_multi_lucy_rx.html, "oxdna/coaxstk"_pair_oxdna.html, "oxdna/excv"_pair_oxdna.html, "oxdna/hbond"_pair_oxdna.html, @@ -1066,6 +1091,7 @@ package"_Section_start.html#start_3. "smd/triangulated/surface"_pair_smd_triangulated_surface.html, "smd/ulsph"_pair_smd_ulsph.html, "smtbq"_pair_smtbq.html, +"snap (k)"_pair_snap.html, "sph/heatconduction"_pair_sph_heatconduction.html, "sph/idealgas"_pair_sph_idealgas.html, "sph/lj"_pair_sph_lj.html, @@ -1073,7 +1099,8 @@ package"_Section_start.html#start_3. "sph/taitwater"_pair_sph_taitwater.html, "sph/taitwater/morris"_pair_sph_taitwater_morris.html, "srp"_pair_srp.html, -"table/rx"_pair_table_rx.html, +"table/rx (k)"_pair_table_rx.html, +"tdpd"_pair_meso.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, "tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c) @@ -1096,6 +1123,7 @@ KOKKOS, o = USER-OMP, t = OPT. "class2 (ko)"_bond_class2.html, "fene (iko)"_bond_fene.html, "fene/expand (o)"_bond_fene_expand.html, +"gromos (o)"_bond_gromos.html, "harmonic (ko)"_bond_harmonic.html, "morse (o)"_bond_morse.html, "nonlinear (o)"_bond_nonlinear.html, @@ -1162,7 +1190,7 @@ USER-OMP, t = OPT. "none"_dihedral_none.html, "zero"_dihedral_zero.html, "hybrid"_dihedral_hybrid.html, -"charmm (ko)"_dihedral_charmm.html, +"charmm (iko)"_dihedral_charmm.html, "charmmfsw"_dihedral_charmm.html, "class2 (ko)"_dihedral_class2.html, "harmonic (io)"_dihedral_harmonic.html, @@ -1175,7 +1203,7 @@ used if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. "cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html, -"fourier (o)"_dihedral_fourier.html, +"fourier (io)"_dihedral_fourier.html, "nharmonic (o)"_dihedral_nharmonic.html, "quadratic (o)"_dihedral_quadratic.html, "spherical (o)"_dihedral_spherical.html, @@ -1198,7 +1226,7 @@ USER-OMP, t = OPT. "hybrid"_improper_hybrid.html, "class2 (ko)"_improper_class2.html, "cvff (io)"_improper_cvff.html, -"harmonic (ko)"_improper_harmonic.html, +"harmonic (iko)"_improper_harmonic.html, "umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c) These are additional improper styles in USER packages, which can be @@ -1226,7 +1254,7 @@ USER-OMP, t = OPT. "ewald/disp"_kspace_style.html, "msm (o)"_kspace_style.html, "msm/cg (o)"_kspace_style.html, -"pppm (go)"_kspace_style.html, +"pppm (gok)"_kspace_style.html, "pppm/cg (o)"_kspace_style.html, "pppm/disp (i)"_kspace_style.html, "pppm/disp/tip4p"_kspace_style.html, diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt index 408c01d52c..f5829f92fb 100644 --- a/doc/src/Section_errors.txt +++ b/doc/src/Section_errors.txt @@ -7886,8 +7886,8 @@ keyword to allow for additional bonds to be formed :dd {New bond exceeded special list size in fix bond/create} :dt -See the "special_bonds extra" command -(or the "read_data extra/special/per/atom" command) +See the "read_data extra/special/per/atom" command +(or the "create_box extra/special/per/atom" command) for info on how to leave space in the special bonds list to allow for additional bonds to be formed. :dd @@ -9666,8 +9666,8 @@ you are running. :dd {Special list size exceeded in fix bond/create} :dt -See the special_bonds extra command -(or the read_data extra/special/per/atom command) +See the "read_data extra/special/per/atom" command +(or the "create_box extra/special/per/atom" command) for info on how to leave space in the special bonds list to allow for additional bonds to be formed. :dd diff --git a/doc/src/Section_example.txt b/doc/src/Section_example.txt index 26dc3b9698..f8b39be173 100644 --- a/doc/src/Section_example.txt +++ b/doc/src/Section_example.txt @@ -49,6 +49,7 @@ Lists of both kinds of directories are given below. Lowercase directories :h4 accelerate: run with various acceleration options (OpenMP, GPU, Phi) +airebo: polyethylene with AIREBO potential balance: dynamic load balancing, 2d system body: body particles, 2d system cmap: CMAP 5-body contributions to CHARMM force field diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index 6d699fe24b..f4396cce7d 100644 --- a/doc/src/Section_howto.txt +++ b/doc/src/Section_howto.txt @@ -454,7 +454,7 @@ NOTE: By default, for 2d systems, granular particles are still modeled as 3d spheres, not 2d discs (circles), meaning their moment of inertia will be the same as in 3d. If you wish to model granular particles in 2d as 2d discs, see the note on this topic in "Section -6.2"_Section_howto.html#howto_2, where 2d simulations are disussed. +6.2"_Section_howto.html#howto_2, where 2d simulations are discussed. :line @@ -2859,8 +2859,8 @@ The nature of the atoms (core, Drude particle or non-polarizable) is specified via the "fix drude"_fix_drude.html command. The special list of neighbors is automatically refactored to account for the equivalence of core and Drude particles as regards special 1-2 to 1-4 -screening. It may be necessary to use the {extra} keyword of the -"special_bonds"_special_bonds.html command. If using "fix +screening. It may be necessary to use the {extra/special/per/atom} +keyword of the "read_data"_read_data.html command. If using "fix shake"_fix_shake.html, make sure no Drude particle is in this fix group. diff --git a/doc/src/Section_intro.txt b/doc/src/Section_intro.txt index bfb6ef3901..604df6c1ae 100644 --- a/doc/src/Section_intro.txt +++ b/doc/src/Section_intro.txt @@ -507,11 +507,15 @@ we'll be pleased to add them to the "Movies"_http://lammps.sandia.gov/movies.html pages of the LAMMPS WWW site. -The core group of LAMMPS developers is at Sandia National Labs: +The primary LAMMPS developers are at Sandia National Labs and Temple University: Steve Plimpton, sjplimp at sandia.gov Aidan Thompson, athomps at sandia.gov -Paul Crozier, pscrozi at sandia.gov :ul +Stan Moore, stamoor at sandia.gov +Axel Kohlmeyer, akohlmey at gmail.com :ul + +Past primary developers include Paul Crozier and Mark Stevens, +both at Sandia, and Ray Shan, now at Materials Design. The following folks are responsible for significant contributions to the code, or other aspects of the LAMMPS development effort. Many of @@ -519,19 +523,20 @@ the packages they have written are somewhat unique to LAMMPS and the code would not be as general-purpose as it is without their expertise and efforts. -Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CGSDK and USER-OMP packages +Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CGSDK, USER-OMP, USER-COLVARS, USER-MOLFILE, USER-QMMM, USER-TALLY, and COMPRESS packages Roy Pollock (LLNL), Ewald and PPPM solvers -Mike Brown (ORNL), brownw at ornl.gov, GPU package +Mike Brown (ORNL), brownw at ornl.gov, GPU and USER-INTEL package Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD -Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package +Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA and KOKKOS packages Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF -Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package :ul +Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SMD and USER-SPH packages +Colin Denniston (U Western Ontario), cdennist at uwo.ca, USER-LB package :ul As discussed in "Section 13"_Section_history.html, LAMMPS originated as a cooperative project between DOE labs and industrial diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index 6afcb2758d..efbe5a4305 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -25,6 +25,17 @@ There are two kinds of packages in LAMMPS, standard and user packages: "Table of standard packages"_#table_standard "Table of user packages"_#table_user :ul +Either of these kinds of packages may work as is, may require some +additional code compiled located in the lib folder, or may require +an external library to be downloaded, compiled, installed, and LAMMPS +configured to know about its location and additional compiler flags. +You can often do the build of the internal or external libraries +in one step by typing "make lib-name args='...'" from the src dir, +with appropriate arguments included in args='...'. If you just type +"make lib-name" you should see a help message about supported flags +and some examples. For more details about this, please study the +tables below and the sections about the individual packages. + Standard packages are supported by the LAMMPS developers and are written in a syntax and style consistent with the rest of LAMMPS. This means the developers will answer questions about them, debug and @@ -34,7 +45,9 @@ LAMMPS. User packages have been contributed by users, and begin with the "user" prefix. If they are a single command (single file), they are typically in the user-misc package. User packages don't necessarily -meet the requirements of the standard packages. If you have problems +meet the requirements of the standard packages. This means the +developers will try to keep things working and usually can answer +technical questions about compiling the package. If you have problems using a feature provided in a user package, you may need to contact the contributor directly to get help. Information on how to submit additions you make to LAMMPS as single files or as a standard or user @@ -78,11 +91,12 @@ Package, Description, Doc page, Example, Library "COMPRESS"_#COMPRESS, I/O compression, "dump */gz"_dump.html, -, sys "CORESHELL"_#CORESHELL, adiabatic core/shell model, "Section 6.6.25"_Section_howto.html#howto_25, coreshell, - "DIPOLE"_#DIPOLE, point dipole particles, "pair_style dipole/cut"_pair_dipole.html, dipole, - -"GPU"_#GPU, GPU-enabled styles, "Section 5.3.1"_accelerate_gpu.html, WWW bench, int +"GPU"_#GPU, GPU-enabled styles, "Section 5.3.1"_accelerate_gpu.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, int "GRANULAR"_#GRANULAR, granular systems, "Section 6.6.6"_Section_howto.html#howto_6, pour, - -"KIM"_#KIM, openKIM wrapper, "pair_style kim"_pair_kim.html, kim, ext -"KOKKOS"_#KOKKOS, Kokkos-enabled styles, "Section 5.3.3"_accelerate_kokkos.html, WWW bench, - +"KIM"_#KIM, OpenKIM wrapper, "pair_style kim"_pair_kim.html, kim, ext +"KOKKOS"_#KOKKOS, Kokkos-enabled styles, "Section 5.3.3"_accelerate_kokkos.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - "KSPACE"_#KSPACE, long-range Coulombic solvers, "kspace_style"_kspace_style.html, peptide, - +"LATTE"_#LATTE, quantum DFTB forces via LATTE, "fix latte"_fix_latte.html, latte, ext "MANYBODY"_#MANYBODY, many-body potentials, "pair_style tersoff"_pair_tersoff.html, shear, - "MC"_#MC, Monte Carlo options, "fix gcmc"_fix_gcmc.html, -, - "MEAM"_#MEAM, modified EAM potential, "pair_style meam"_pair_meam.html, meam, int @@ -90,7 +104,7 @@ Package, Description, Doc page, Example, Library "MOLECULE"_#MOLECULE, molecular system force fields, "Section 6.6.3"_Section_howto.html#howto_3, peptide, - "MPIIO"_#MPIIO, MPI parallel I/O dump and restart, "dump"_dump.html, -, - "MSCG"_#MSCG, multi-scale coarse-graining wrapper, "fix mscg"_fix_mscg.html, mscg, ext -"OPT"_#OPT, optimized pair styles, "Section 5.3.5"_accelerate_opt.html, WWW bench, - +"OPT"_#OPT, optimized pair styles, "Section 5.3.5"_accelerate_opt.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - "PERI"_#PERI, Peridynamics models, "pair_style peri"_pair_peri.html, peri, - "POEMS"_#POEMS, coupled rigid body motion, "fix poems"_fix_poems.html, rigid, int "PYTHON"_#PYTHON, embed Python code in an input script, "python"_python.html, python, sys @@ -99,10 +113,9 @@ Package, Description, Doc page, Example, Library "REPLICA"_#REPLICA, multi-replica methods, "Section 6.6.5"_Section_howto.html#howto_5, tad, - "RIGID"_#RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, - "SHOCK"_#SHOCK, shock loading methods, "fix msst"_fix_msst.html, -, - -"SNAP"_#SNAP, quantum-fitted potential, "pair snap"_pair_snap.html, snap, - +"SNAP"_#SNAP, quantum-fitted potential, "pair_style snap"_pair_snap.html, snap, - "SRD"_#SRD, stochastic rotation dynamics, "fix srd"_fix_srd.html, srd, - -"VORONOI"_#VORONOI, Voronoi tesselation, "compute voronoi/atom"_compute_voronoi_atom.html, -, ext -:tb(ea=c,ca1=l) +"VORONOI"_#VORONOI, Voronoi tesselation, "compute voronoi/atom"_compute_voronoi_atom.html, -, ext :tb(ea=c,ca1=l) [USER packages] :link(table_user),p @@ -118,15 +131,17 @@ Package, Description, Doc page, Example, Library "USER-EFF"_#USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, - "USER-FEP"_#USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, - "USER-H5MD"_#USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, -, ext -"USER-INTEL"_#USER-INTEL, optimized Intel CPU and KNL styles,"Section 5.3.2"_accelerate_intel.html, WWW bench, - +"USER-INTEL"_#USER-INTEL, optimized Intel CPU and KNL styles,"Section 5.3.2"_accelerate_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - "USER-LB"_#USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, - "USER-MANIFOLD"_#USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, - "USER-MEAMC"_#USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, - +"USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - +"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOFplus force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext "USER-NETCDF"_#USER-NETCDF, dump output via NetCDF,"dump netcdf"_dump_netcdf.html, -, ext -"USER-OMP"_#USER-OMP, OpenMP-enabled styles,"Section 5.3.4"_accelerate_omp.html, WWW bench, - +"USER-OMP"_#USER-OMP, OpenMP-enabled styles,"Section 5.3.4"_accelerate_omp.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - "USER-PHONON"_#USER-PHONON, phonon dynamical matrix,"fix phonon"_fix_phonon.html, USER/phonon, - "USER-QMMM"_#USER-QMMM, QM/MM coupling,"fix qmmm"_fix_qmmm.html, USER/qmmm, ext "USER-QTB"_#USER-QTB, quantum nuclear effects,"fix qtb"_fix_qtb.html "fix qbmsst"_fix_qbmsst.html, qtb, - @@ -136,8 +151,8 @@ Package, Description, Doc page, Example, Library "USER-SMTBQ"_#USER-SMTBQ, second moment tight binding QEq potential,"pair_style smtbq"_pair_smtbq.html, USER/smtbq, - "USER-SPH"_#USER-SPH, smoothed particle hydrodynamics,"SPH User Guide"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, - "USER-TALLY"_#USER-TALLY, pairwise tally computes,"compute XXX/tally"_compute_tally.html, USER/tally, - -"USER-VTK"_#USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, -, ext -:tb(ea=c,ca1=l) +"USER-UEF"_#USER-UEF, extensional flow,"fix nvt/uef"_fix_nh_uef.html, USER/uef, - +"USER-VTK"_#USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, -, ext :tb(ea=c,ca1=l) :line :line @@ -229,7 +244,7 @@ COLLOID package :link(COLLOID),h4 [Contents:] -Coarse-grained finite-size colloidal particles. Pair stayle and fix +Coarse-grained finite-size colloidal particles. Pair styles and fix wall styles for colloidal interactions. Includes the Fast Lubrication Dynamics (FLD) method for hydrodynamic interactions, which is a simplified approximation to Stokesian dynamics. @@ -364,9 +379,12 @@ GPU package :link(GPU),h4 [Contents:] Dozens of pair styles and a version of the PPPM long-range Coulombic -solver optimized for NVIDIA GPUs. All such styles have a "gpu" as a -suffix in their style name. "Section 5.3.1"_accelerate_gpu.html gives -details of what hardware and Cuda software is required on your system, +solver optimized for GPUs. All such styles have a "gpu" as a +suffix in their style name. The GPU code can be compiled with either +CUDA or OpenCL, however the OpenCL variants are no longer actively +maintained and only the CUDA versions are regularly tested. +"Section 5.3.1"_accelerate_gpu.html gives details of what +hardware and GPU software is required on your system, and details on how to build and use this package. Its styles can be invoked at run time via the "-sf gpu" or "-suffix gpu" "command-line switches"_Section_start.html#start_6. See also the "KOKKOS"_#KOKKOS @@ -378,32 +396,41 @@ package, which has GPU-enabled styles. [Install or un-install:] Before building LAMMPS with this package, you must first build the GPU -library in lib/gpu from a set of provided C and Cuda files. You can +library in lib/gpu from a set of provided C and CUDA files. You can do this manually if you prefer; follow the instructions in -lib/gpu/README. You can also do it in one step from the lammps/src +lib/gpu/README. Please note, that the GPU library uses MPI calls, so +you have to make certain to use the same MPI library (or the STUBS +library) settings as the main LAMMPS code. That same applies to the +-DLAMMPS_BIGBIG, -DLAMMPS_SMALLBIG, or -DLAMMPS_SMALLSMALL define. + +You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/gpu/Install.py script with the specified args: -make lib-gpu # print help message -make lib-gpu args="-m" # build GPU library with default Makefile.linux -make lib-gpu args="-i xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision -make lib-gpu args="-i xk7 -p single -o xk7.single -m" # ditto, also build GPU library +make lib-gpu # print help message +make lib-gpu args="-b" # build GPU library with default Makefile.linux +make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision +make lib-gpu args="-m mpi -p mixed -b" # build GPU library with mixed precision using settings in Makefile.mpi :pre -Note that this procedure starts with one of the existing -Makefile.machine files in lib/gpu. It allows you to alter 4 important -settings in that Makefile, via the -h, -a, -p, -e switches, -and save the new Makefile, if desired: +Note that this procedure through the '-m machine' flag starts with one of +the existing Makefile.machine files in lib/gpu. For your convenience, +machine makefiles for "mpi" and "serial" are provided, which have the +same settings as the corresponding machine makefiles in the main LAMMPS +source folder. In addition you can alter 4 important settings in that +Makefile, via the -h, -a, -p, -e switches, and also save a copy of the +new Makefile, if desired: -CUDA_HOME = where NVIDIA Cuda software is installed on your system +CUDA_HOME = where NVIDIA CUDA software is installed on your system CUDA_ARCH = what GPU hardware you have (see help message for details) CUDA_PRECISION = precision (double, mixed, single) EXTRAMAKE = which Makefile.lammps.* file to copy to Makefile.lammps :ul -If the library build is successful, 2 files should be created: -lib/gpu/libgpu.a and lib/gpu/Makefile.lammps. The latter has settings -that enable LAMMPS to link with Cuda libraries. If the settings in -Makefile.lammps for your machine are not correct, the LAMMPS build -will fail. +If the library build is successful, at least 3 files should be created: +lib/gpu/libgpu.a, lib/gpu/nvc_get_devices, and lib/gpu/Makefile.lammps. +The latter has settings that enable LAMMPS to link with CUDA libraries. +If the settings in Makefile.lammps for your machine are not correct, +the LAMMPS build will fail, and lib/gpu/Makefile.lammps may need to +be edited. You can then install/un-install the package and build LAMMPS in the usual manner: @@ -499,11 +526,13 @@ in lib/kim/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/kim/Install.py script with the specified args. -make lib-kim # print help message -make lib-kim args="-b . none" # install KIM API lib with only example models -make lib-kim args="-b . Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model -make lib-kim args="-b . OpenKIM" # install KIM API lib with all models -make lib-kim args="-a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver :pre +make lib-kim # print help message +make lib-kim args="-b " # (re-)install KIM API lib with only example models +make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model +make lib-kim args="-b -a everything" # install KIM API lib with all models +make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver +make lib-kim args="-p /usr/local/kim-api" # use an existing KIM API installation at the provided location +make lib-kim args="-p /usr/local/kim-api -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre Note that in LAMMPS lingo, a KIM model driver is a pair style (e.g. EAM or Tersoff). A KIM model is a pair style for a particular @@ -547,7 +576,7 @@ KOKKOS package :link(KOKKOS),h4 Dozens of atom, pair, bond, angle, dihedral, improper, fix, compute styles adapted to compile using the Kokkos library which can convert -them to OpenMP or Cuda code so that they run efficiently on multicore +them to OpenMP or CUDA code so that they run efficiently on multicore CPUs, KNLs, or GPUs. All the styles have a "kk" as a suffix in their style name. "Section 5.3.3"_accelerate_kokkos.html gives details of what hardware and software is required on your system, and how to @@ -577,28 +606,28 @@ files for examples. For multicore CPUs using OpenMP: KOKKOS_DEVICES = OpenMP -KOKKOS_ARCH = HSW # HSW = Haswell, SNB = SandyBridge, BDW = Broadwell, etc +KOKKOS_ARCH = HSW # HSW = Haswell, SNB = SandyBridge, BDW = Broadwell, etc :pre For Intel KNLs using OpenMP: KOKKOS_DEVICES = OpenMP -KOKKOS_ARCH = KNL +KOKKOS_ARCH = KNL :pre -For NVIDIA GPUs using Cuda: +For NVIDIA GPUs using CUDA: KOKKOS_DEVICES = Cuda KOKKOS_ARCH = Pascal60,Power8 # P100 hosted by an IBM Power8, etc -KOKKOS_ARCH = Kepler37,Power8 # K80 hosted by an IBM Power8, etc +KOKKOS_ARCH = Kepler37,Power8 # K80 hosted by an IBM Power8, etc :pre For GPUs, you also need these 2 lines in your Makefile.machine before the CC line is defined, in this case for use with OpenMPI mpicxx. The 2 lines define a nvcc wrapper compiler, which will use nvcc for -compiling Cuda files or use a C++ compiler for non-Kokkos, non-Cuda +compiling CUDA files or use a C++ compiler for non-Kokkos, non-CUDA files. KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper -CC = mpicxx +CC = mpicxx :pre Once you have an appropriate Makefile.machine, you can install/un-install the package and build LAMMPS in the usual manner. @@ -669,6 +698,66 @@ bench/in.rhodo :ul :line +LATTE package :link(LATTE),h4 + +[Contents:] + +A fix command which wraps the LATTE DFTB code, so that molecular +dynamics can be run with LAMMPS using density-functional tight-binding +quantum forces calculated by LATTE. + +More information on LATTE can be found at this web site: +"https://github.com/lanl/LATTE"_latte_home. A brief technical +description is given with the "fix latte"_fix_latte.html command. + +:link(latte_home,https://github.com/lanl/LATTE) + +[Authors:] Christian Negre (LANL) and Steve Plimpton (Sandia). LATTE +itself is developed at Los Alamos National Laboratory by Marc +Cawkwell, Anders Niklasson, and Christian Negre. + +[Install or un-install:] + +Before building LAMMPS with this package, you must first download and +build the LATTE library. You can do this manually if you prefer; +follow the instructions in lib/latte/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invokes the lib/latte/Install.py script with the specified +args: + +make lib-latte # print help message +make lib-latte args="-b" # download and build in lib/latte/LATTE-master +make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte +make lib-latte args="-b -m gfortran" # download and build in lib/latte and + # copy Makefile.lammps.gfortran to Makefile.lammps +:pre + +Note that 3 symbolic (soft) links, "includelink" and "liblink" and +"filelink.o", are created in lib/latte to point into the LATTE home dir. +When LAMMPS builds in src it will use these links. You should +also check that the Makefile.lammps file you create is appropriate +for the compiler you use on your system to build LATTE. + +You can then install/un-install the package and build LAMMPS in the +usual manner: + +make yes-latte +make machine :pre + +make no-latte +make machine :pre + +[Supporting info:] + +src/LATTE: filenames -> commands +src/LATTE/README +lib/latte/README +"fix latte"_fix_latte.html +examples/latte +"LAMMPS-LATTE tutorial"_https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS :ul + +:line + MANYBODY package :link(MANYBODY),h4 [Contents:] @@ -734,6 +823,12 @@ MEAM package :link(MEAM),h4 A pair style for the modified embedded atom (MEAM) potential. +Please note that the MEAM package has been superseded by the +"USER-MEAMC"_#USER-MEAMC package, which is a direct translation +of the MEAM package to C++. USER-MEAMC contains additional +optimizations making it run faster than MEAM on most machines, +while providing the identical features and USER interface. + [Author:] Greg Wagner (Northwestern U) while at Sandia. [Install or un-install:] @@ -744,9 +839,10 @@ follow the instructions in lib/meam/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/meam/Install.py script with the specified args: -make lib-meam # print help message -make lib-meam args="-m gfortran" # build with GNU Fortran compiler -make lib-meam args="-m ifort" # build with Intel ifort compiler :pre +make lib-meam # print help message +make lib-meam args="-m mpi" # build with default Fortran compiler compatible with your MPI library +make lib-meam args="-m serial" # build with compiler compatible with "make serial" (GNU Fortran) +make lib-meam args="-m ifort" # build with Intel Fortran compiler using Makefile.ifort :pre The build should produce two files: lib/meam/libmeam.a and lib/meam/Makefile.lammps. The latter is copied from an existing @@ -789,6 +885,9 @@ A variety of compute, fix, pair, dump styles with specialized capabilities that don't align with other packages. Do a directory listing, "ls src/MISC", to see the list of commands. +NOTE: the MISC package contains styles that require using the +-restrict flag, when compiling with Intel compilers. + [Install or un-install:] make yes-misc @@ -886,7 +985,7 @@ MSCG package :link(mscg),h4 [Contents:] A "fix mscg"_fix_mscg.html command which can parameterize a -Mulit-Scale Coarse-Graining (MSCG) model using the open-source "MS-CG +Multi-Scale Coarse-Graining (MSCG) model using the open-source "MS-CG library"_mscg_home. :link(mscg_home,https://github.com/uchicago-voth/MSCG-release) @@ -902,9 +1001,9 @@ University of Chicago. Before building LAMMPS with this package, you must first download and build the MS-CG library. Building the MS-CG library and using it from -LAMMPS requires a C++11 compatible compiler, and that LAPACK and GSL -(GNU Scientific Library) libraries be installed on your machine. See -the lib/mscg/README and MSCG/Install files for more details. +LAMMPS requires a C++11 compatible compiler and that the GSL +(GNU Scientific Library) headers and libraries are installed on your +machine. See the lib/mscg/README and MSCG/Install files for more details. Assuming these libraries are in place, you can do the download and build of MS-CG manually if you prefer; follow the instructions in @@ -912,15 +1011,16 @@ lib/mscg/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/mscg/Install.py script with the specified args: -make lib-mscg # print help message -make lib-mscg args="-g -b -l" # download and build in default lib/mscg/MSCG-release-master -make lib-mscg args="-h . MSCG -g -b -l" # download and build in lib/mscg/MSCG -make lib-mscg args="-h ~ MSCG -g -b -l" # download and build in ~/mscg :pre +make lib-mscg # print help message +make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make serial" +make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make mpi" +make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release :pre -Note that the final -l switch is to create 2 symbolic (soft) links, -"includelink" and "liblink", in lib/mscg to point to the MS-CG src -dir. When LAMMPS builds it will use these links. You should not need -to edit the lib/mscg/Makefile.lammps file. +Note that 2 symbolic (soft) links, "includelink" and "liblink", will be created in lib/mscg +to point to the MS-CG src/installation dir. When LAMMPS is built in src it will use these links. +You should not need to edit the lib/mscg/Makefile.lammps file. You can then install/un-install the package and build LAMMPS in the usual manner: @@ -966,11 +1066,11 @@ make no-opt make machine :pre NOTE: The compile flag "-restrict" must be used to build LAMMPS with -the OPT package. It should be added to the CCFLAGS line of your -Makefile.machine. See Makefile.opt in src/MAKE/OPTIONS for an -example. +the OPT package when using Intel compilers. It should be added to +the CCFLAGS line of your Makefile.machine. See Makefile.opt in +src/MAKE/OPTIONS for an example. -CCFLAGS: add -restrict :ul +CCFLAGS: add -restrict for Intel compilers :ul [Supporting info:] @@ -1039,9 +1139,10 @@ follow the instructions in lib/poems/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/poems/Install.py script with the specified args: -make lib-poems # print help message -make lib-poems args="-m g++" # build with GNU g++ compiler -make lib-poems args="-m icc" # build with Intel icc compiler :pre +make lib-poems # print help message +make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") +make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") +make lib-poems args="-m icc" # build with Intel icc compiler :pre The build should produce two files: lib/poems/libpoems.a and lib/poems/Makefile.lammps. The latter is copied from an existing @@ -1151,9 +1252,10 @@ follow the instructions in lib/reax/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/reax/Install.py script with the specified args: -make lib-reax # print help message -make lib-reax args="-m gfortran" # build with GNU Fortran compiler -make lib-reax args="-m ifort" # build with Intel ifort compiler :pre +make lib-reax # print help message +make lib-reax args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") +make lib-reax args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") +make lib-reax args="-m ifort" # build with Intel ifort compiler :pre The build should produce two files: lib/reax/libreax.a and lib/reax/Makefile.lammps. The latter is copied from an existing @@ -1304,7 +1406,7 @@ make machine :pre [Supporting info:] src/SNAP: filenames -> commands -"pair snap"_pair_snap.html +"pair_style snap"_pair_snap.html "compute sna/atom"_compute_sna_atom.html "compute snad/atom"_compute_sna_atom.html "compute snav/atom"_compute_sna_atom.html @@ -1370,15 +1472,15 @@ one step from the lammps/src dir, using a command like these, which simply invoke the lib/voronoi/Install.py script with the specified args: -make lib-voronoi # print help message -make lib-voronoi args="-g -b -l" # download and build in default lib/voronoi/voro++-0.4.6 -make lib-voronoi args="-h . voro++ -g -b -l" # download and build in lib/voronoi/voro++ -make lib-voronoi args="-h ~ voro++ -g -b -l" # download and build in ~/voro++ :pre +make lib-voronoi # print help message +make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- +make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ +make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 :pre -Note that the final -l switch is to create 2 symbolic (soft) links, -"includelink" and "liblink", in lib/voronoi to point to the Voro++ src -dir. When LAMMPS builds it will use these links. You should not need -to edit the lib/voronoi/Makefile.lammps file. +Note that 2 symbolic (soft) links, "includelink" and "liblink", are +created in lib/voronoi to point to the Voro++ src dir. When LAMMPS +builds in src it will use these links. You should not need to edit +the lib/voronoi/Makefile.lammps file. You can then install/un-install the package and build LAMMPS in the usual manner: @@ -1420,7 +1522,8 @@ from the lammps/src dir, using a command like these, which simply invoke the lib/atc/Install.py script with the specified args: make lib-atc # print help message -make lib-atc args="-m g++" # build with GNU g++ compiler +make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") +make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") make lib-atc args="-m icc" # build with Intel icc compiler :pre The build should produce two files: lib/atc/libatc.a and @@ -1437,8 +1540,10 @@ can either exist on your system, or you can use the files provided in lib/linalg. In the latter case you also need to build the library in lib/linalg with a command like these: -make lib-linalg # print help message -make lib-atc args="-m gfortran" # build with GNU Fortran compiler +make lib-linalg # print help message +make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") +make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") +make lib-linalg args="-m gfortran" # build with GNU Fortran compiler :pre You can then install/un-install the package and build LAMMPS in the usual manner: @@ -1478,9 +1583,10 @@ follow the instructions in lib/awpmd/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/awpmd/Install.py script with the specified args: -make lib-awpmd # print help message -make lib-awpmd args="-m g++" # build with GNU g++ compiler -make lib-awpmd args="-m icc" # build with Intel icc compiler :pre +make lib-awpmd # print help message +make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") +make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") +make lib-awpmd args="-m icc" # build with Intel icc compiler :pre The build should produce two files: lib/awpmd/libawpmd.a and lib/awpmd/Makefile.lammps. The latter is copied from an existing @@ -1496,8 +1602,10 @@ these can either exist on your system, or you can use the files provided in lib/linalg. In the latter case you also need to build the library in lib/linalg with a command like these: -make lib-linalg # print help message -make lib-atc args="-m gfortran" # build with GNU Fortran compiler +make lib-linalg # print help message +make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") +make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") +make lib-linalg args="-m gfortran" # build with GNU Fortran compiler :pre You can then install/un-install the package and build LAMMPS in the usual manner: @@ -1512,7 +1620,7 @@ make machine :pre src/USER-AWPMD: filenames -> commands src/USER-AWPMD/README -"pair awpmd/cut"_pair_awpmd.html +"pair_style awpmd/cut"_pair_awpmd.html examples/USER/awpmd :ul :line @@ -1590,9 +1698,11 @@ Restraints. A "fix colvars"_fix_colvars.html command is implemented which wraps a COLVARS library, which implements these methods. simulations. -[Authors:] Axel Kohlmeyer (Temple U). The COLVARS library was written -by Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and -Jerome Henin (LISM, CNRS, Marseille, France). +[Authors:] The COLVARS library is written and maintained by +Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) +and Jerome Henin (LISM, CNRS, Marseille, France), originally for +the NAMD MD code, but with portability in mind. Axel Kohlmeyer +(Temple U) provided the interface to LAMMPS. [Install or un-install:] @@ -1604,7 +1714,9 @@ which simply invoke the lib/colvars/Install.py script with the specified args: make lib-colvars # print help message -make lib-colvars args="-m g++" # build with GNU g++ compiler :pre +make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") +make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") +make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled :pre The build should produce two files: lib/colvars/libcolvars.a and lib/colvars/Makefile.lammps. The latter is copied from an existing @@ -1670,7 +1782,7 @@ coarse-grained DPD-based models for energetic, reactive molecular crystalline materials. It includes many pair styles specific to these systems, including for reactive DPD, where each particle has internal state for multiple species and a coupled set of chemical reaction ODEs -are integrated each timestep. Highly accurate time intergrators for +are integrated each timestep. Highly accurate time integrators for isothermal, isoenergetic, isobaric and isenthalpic conditions are included. These enable long timesteps via the Shardlow splitting algorithm. @@ -1697,12 +1809,12 @@ src/USER-DPD: filenames -> commands "fix eos/table/rx"_fix_eos_table_rx.html "fix shardlow"_fix_shardlow.html "fix rx"_fix_rx.html -"pair table/rx"_pair_table_rx.html -"pair dpd/fdt"_pair_dpd_fdt.html -"pair dpd/fdt/energy"_pair_dpd_fdt.html -"pair exp6/rx"_pair_exp6_rx.html -"pair multi/lucy"_pair_multi_lucy.html -"pair multi/lucy/rx"_pair_multi_lucy_rx.html +"pair_style table/rx"_pair_table_rx.html +"pair_style dpd/fdt"_pair_dpd_fdt.html +"pair_style dpd/fdt/energy"_pair_dpd_fdt.html +"pair_style exp6/rx"_pair_exp6_rx.html +"pair_style multi/lucy"_pair_multi_lucy.html +"pair_style multi/lucy/rx"_pair_multi_lucy_rx.html examples/USER/dpd :ul :line @@ -1737,8 +1849,8 @@ src/USER-DRUDE/README "fix drude"_fix_drude.html "fix drude/transform/*"_fix_drude_transform.html "compute temp/drude"_compute_temp_drude.html -"pair thole"_pair_thole.html -"pair lj/cut/thole/long"_pair_thole.html +"pair_style thole"_pair_thole.html +"pair_style lj/cut/thole/long"_pair_thole.html examples/USER/drude tools/drude :ul @@ -1776,8 +1888,8 @@ src/USER-EFF/README "fix npt/eff"_fix_nh_eff.html "fix langevin/eff"_fix_langevin_eff.html "compute temp/eff"_compute_temp_eff.html -"pair eff/cut"_pair_eff.html -"pair eff/inline"_pair_eff.html +"pair_style eff/cut"_pair_eff.html +"pair_style eff/inline"_pair_eff.html examples/USER/eff tools/eff/README tools/eff @@ -1892,7 +2004,12 @@ Also see the "KOKKOS"_#KOKKOS, "OPT"_#OPT, and "USER-OMP"_#USER-OMP packages, which have styles optimized for CPUs and KNLs. You need to have an Intel compiler, version 14 or higher to take full -advantage of this package. +advantage of this package. While compilation with GNU compilers is +supported, performance will be suboptimal. + +NOTE: the USER-INTEL package contains styles that require using the +-restrict flag, when compiling with Intel compilers. + [Author:] Mike Brown (Intel). @@ -1909,17 +2026,17 @@ For CPUs: OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \ - -fno-alias -ansi-alias -restrict $(OPTFLAGS) +-fno-alias -ansi-alias -restrict $(OPTFLAGS) LINKFLAGS = -g -qopenmp $(OPTFLAGS) -LIB = -ltbbmalloc -ltbbmalloc_proxy +LIB = -ltbbmalloc -ltbbmalloc_proxy :pre For KNLs: OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \ - -fno-alias -ansi-alias -restrict $(OPTFLAGS) +-fno-alias -ansi-alias -restrict $(OPTFLAGS) LINKFLAGS = -g -qopenmp $(OPTFLAGS) -LIB = -ltbbmalloc +LIB = -ltbbmalloc :pre Once you have an appropriate Makefile.machine, you can install/un-install the package and build LAMMPS in the usual manner. @@ -2102,11 +2219,85 @@ make machine :pre src/USER-MEAMC: filenames -> commands src/USER-MEAMC/README -"pair meam/c"_pair_meam.html +"pair_style meam/c"_pair_meam.html examples/meam :ul :line +USER-MESO package :link(USER-MESO),h4 + +[Contents:] + +Several extensions of the the dissipative particle dynamics (DPD) +method. Specifically, energy-conserving DPD (eDPD) that can model +non-isothermal processes, many-body DPD (mDPD) for simulating +vapor-liquid coexistence, and transport DPD (tDPD) for modeling +advection-diffusion-reaction systems. The equations of motion of these +DPD extensions are integrated through a modified velocity-Verlet (MVV) +algorithm. + +[Author:] Zhen Li (Division of Applied Mathematics, Brown University) + +[Install or un-install:] + +make yes-user-meso +make machine :pre + +make no-user-meso +make machine :pre + +[Supporting info:] + +src/USER-MESO: filenames -> commands +src/USER-MESO/README +"atom_style edpd"_atom_style.html +"pair_style edpd"_pair_meso.html +"pair_style mdpd"_pair_meso.html +"pair_style tdpd"_pair_meso.html +"fix mvv/dpd"_fix_mvv_dpd.html +examples/USER/meso +http://lammps.sandia.gov/movies.html#mesodpd :ul + +:line + +USER-MOFFF package :link(USER-MOFFF),h4 + +[Contents:] + +Pair, angle and improper styles needed to employ the MOF-FF +force field by Schmid and coworkers with LAMMPS. +MOF-FF is a first principles derived force field with the primary aim +to simulate MOFs and related porous framework materials, using spherical +Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B +2013, 250, 1128-1141. +For the usage of MOF-FF see the example in the example directory as +well as the "MOF+"_MOFplus website. + +:link(MOFplus,https://www.mofplus.org/content/show/MOF-FF) + +[Author:] Hendrik Heenen (Technical U of Munich), +Rochus Schmid (Ruhr-University Bochum). + +[Install or un-install:] + +make yes-user-mofff +make machine :pre + +make no-user-mofff +make machine :pre + +[Supporting info:] + +src/USER-MOFFF: filenames -> commands +src/USER-MOFFF/README +"pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html +"angle_style class2"_angle_class2.html +"angle_style cosine/buck6d"_angle_cosine_buck6d.html +"improper_style inversion/harmonic"_improper_inversion_harmonic.html +examples/USER/mofff :ul + +:line + USER-MOLFILE package :link(USER-MOLFILE),h4 [Contents:] @@ -2224,11 +2415,15 @@ CPUs. [Author:] Axel Kohlmeyer (Temple U). -NOTE: The compile flags "-restrict" and "-fopenmp" must be used to -build LAMMPS with the USER-OMP package, as well as the link flag -"-fopenmp". They should be added to the CCFLAGS and LINKFLAGS lines -of your Makefile.machine. See src/MAKE/OPTIONS/Makefile.omp for an -example. +NOTE: To enable multi-threading support the compile flag "-fopenmp" +and the link flag "-fopenmp" (for GNU compilers, you have to look up +the equivalent flags for other compilers) must be used to build LAMMPS. +When using Intel compilers, also the "-restrict" flag is required. +The USER-OMP package can be compiled without enabling OpenMP; then +all code will be compiled as serial and the only improvement over the +regular styles are some data access optimization. These flags should +be added to the CCFLAGS and LINKFLAGS lines of your Makefile.machine. +See src/MAKE/OPTIONS/Makefile.omp for an example. Once you have an appropriate Makefile.machine, you can install/un-install the package and build LAMMPS in the usual manner: @@ -2241,7 +2436,7 @@ make machine :pre make no-user-omp make machine :pre -CCFLAGS: add -fopenmp and -restrict +CCFLAGS: add -fopenmp (and -restrict when using Intel compilers) LINKFLAGS: add -fopenmp :ul [Supporting info:] @@ -2310,12 +2505,14 @@ without changes to LAMMPS itself. Before building LAMMPS with this package, you must first build the QMMM library in lib/qmmm. You can do this manually if you prefer; -follow the first two steps explained in lib/colvars/README. You can +follow the first two steps explained in lib/qmmm/README. You can also do it in one step from the lammps/src dir, using a command like -these, which simply invoke the lib/colvars/Install.py script with the +these, which simply invoke the lib/qmmm/Install.py script with the specified args: make lib-qmmm # print help message +make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") +make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler :pre The build should produce two files: lib/qmmm/libqmmm.a and @@ -2337,7 +2534,7 @@ make machine :pre NOTE: The LAMMPS executable these steps produce is not yet functional for a QM/MM simulation. You must also build Quantum ESPRESSO and -create a new executable which links LAMMPS and Quanutm ESPRESSO +create a new executable which links LAMMPS and Quantum ESPRESSO together. These are steps 3 and 4 described in the lib/qmmm/README file. @@ -2396,7 +2593,7 @@ developed by the Cambridge University group. :link(quip,https://github.com/libAtoms/QUIP) -To use this package you must have the QUIP libAatoms library available +To use this package you must have the QUIP libAtoms library available on your system. [Author:] Albert Bartok (Cambridge University) @@ -2492,15 +2689,13 @@ follow the instructions in lib/smd/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/smd/Install.py script with the specified args: -make lib-smd # print help message -make lib-smd args="-g -l" # download in default lib/smd/eigen-eigen-* -make lib-smd args="-h . eigen -g -l" # download in lib/smd/eigen -make lib-smd args="-h ~ eigen -g -l" # download and build in ~/eigen :pre +make lib-smd # print help message +make lib-smd args="-b" # download and build in default lib/smd/eigen-eigen-... +make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 :pre -Note that the final -l switch is to create a symbolic (soft) link -named "includelink" in lib/smd to point to the Eigen dir. When LAMMPS -builds it will use this link. You should not need to edit the -lib/smd/Makefile.lammps file. +Note that a symbolic (soft) link named "includelink" is created in +lib/smd to point to the Eigen dir. When LAMMPS builds it will use +this link. You should not need to edit the lib/smd/Makefile.lammps file. You can then install/un-install the package and build LAMMPS in the usual manner: @@ -2616,13 +2811,44 @@ examples/USER/tally :ul :line +USER-UEF package :link(USER-UEF),h4 + +[Contents:] + +A fix style for the integration of the equations of motion under +extensional flow with proper boundary conditions, as well as several +supporting compute styles and an output option. + +[Author:] David Nicholson (MIT). + +[Install or un-install:] + +make yes-user-uef +make machine :pre + +make no-user-uef +make machine :pre + +[Supporting info:] + +src/USER-UEF: filenames -> commands +src/USER-UEF/README +"fix nvt/uef"_fix_nh_uef.html +"fix npt/uef"_fix_nh_uef.html +"compute pressure/uef"_compute_pressure_uef.html +"compute temp/uef"_compute_temp_uef.html +"dump cfg/uef"_dump_cfg_uef.html +examples/uef :ul + +:line + USER-VTK package :link(USER-VTK),h4 [Contents:] -A "dump vtk"_dump_vtk.html command which outputs -snapshot info in the "VTK format"_vtk, enabling visualization by -"Paraview"_paraview or other visuzlization packages. +A "dump vtk"_dump_vtk.html command which outputs snapshot info in the +"VTK format"_vtk, enabling visualization by "Paraview"_paraview or +other visualization packages. :link(vtk,http://www.vtk.org) :link(paraview,http://www.paraview.org) diff --git a/doc/src/Section_python.txt b/doc/src/Section_python.txt index f4b6bdad97..26e1c84c09 100644 --- a/doc/src/Section_python.txt +++ b/doc/src/Section_python.txt @@ -123,7 +123,7 @@ code directly from an input script: "python"_python.html "variable python"_variable.html -"fix python"_fix_python.html +"fix python/invoke"_fix_python_invoke.html "pair_style python"_pair_python.html :ul The "python"_python.html command which can be used to define and @@ -165,7 +165,7 @@ doc page for its python-style variables for more info, including examples of Python code you can write for both pure Python operations and callbacks to LAMMPS. -The "fix python"_fix_python.html command can execute +The "fix python/invoke"_fix_python_invoke.html command can execute Python code at selected timesteps during a simulation run. The "pair_style python"_pair_python command allows you to define diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt index c798005f5e..6473c346dc 100644 --- a/doc/src/Section_start.txt +++ b/doc/src/Section_start.txt @@ -79,7 +79,7 @@ This section has the following sub-sections: Read this first :h5,link(start_2_1) -If you want to avoid building LAMMPS yourself, read the preceeding +If you want to avoid building LAMMPS yourself, read the preceding section about options available for downloading and installing executables. Details are discussed on the "download"_download page. @@ -252,14 +252,13 @@ re-compile, after typing "make clean" (which will describe different clean options). The LMP_INC variable is used to include options that turn on ifdefs -within the LAMMPS code. The options that are currently recogized are: +within the LAMMPS code. The options that are currently recognized are: -DLAMMPS_GZIP -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG -DLAMMPS_MEMALIGN --DLAMMPS_XDR -DLAMMPS_SMALLBIG -DLAMMPS_BIGBIG -DLAMMPS_SMALLSMALL @@ -308,11 +307,6 @@ has to be aligned on larger than default byte boundaries (e.g. 16 bytes instead of 8 bytes on x86 type platforms) for optimal performance. -If you use -DLAMMPS_XDR, the build will include XDR compatibility -files for doing particle dumps in XTC format. This is only necessary -if your platform does have its own XDR files available. See the -Restrictions section of the "dump"_dump.html command for details. - Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG. These settings refer to use of 4-byte (small) vs 8-byte (big) integers @@ -363,7 +357,7 @@ installed on your platform. If MPI is installed on your system in the usual place (under /usr/local), you also may not need to specify these 3 variables, assuming /usr/local is in your path. On some large parallel machines which use "modules" for their compile/link -environements, you may simply need to include the correct module in +environments, you may simply need to include the correct module in your build environment, before building LAMMPS. Or the parallel machine may have a vendor-provided MPI which the compiler has no trouble finding. @@ -431,7 +425,7 @@ use the KISS library described above. You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables, so the compiler and linker can find the needed FFT header and library files. Note that on some large parallel machines which use "modules" -for their compile/link environements, you may simply need to include +for their compile/link environments, you may simply need to include the correct module in your build environment. Or the parallel machine may have a vendor-provided FFT library which the compiler has no trouble finding. See the src/MAKE/OPTIONS/Makefile.fftw file for an @@ -470,7 +464,7 @@ precision. The FFT_INC variable also allows for a -DFFT_SINGLE setting that will use single-precision FFTs with PPPM, which can speed-up long-range -calulations, particularly in parallel or on GPUs. Fourier transform +calculations, particularly in parallel or on GPUs. Fourier transform and related PPPM operations are somewhat insensitive to floating point truncation errors and thus do not always need to be performed in double precision. Using the -DFFT_SINGLE setting trades off a little @@ -483,7 +477,7 @@ with support for single-precision, as explained above. For FFTW3 you also need to include -lfftw3f with the FFT_LIB setting, in addition to -lfftw3. For FFTW2, you also need to specify -DFFT_SIZE with the FFT_INC setting and -lsfftw with the FFT_LIB setting (in place of --lfftw). Similarly, if FFTW2 has been preinstalled with an explicit +-lfftw). Similarly, if FFTW2 has been pre-installed with an explicit double-precision library (libdfftw.a and not the default libfftw.a), then you can specify -DFFT_SIZE (and not -DFFT_SINGLE), and specify -ldfftw to use double-precision FFTs. @@ -536,7 +530,7 @@ You should get the executable lmp_foo when the build is complete. :line -Errors that can occur when making LAMMPS: h5 :link(start_2_3) +Errors that can occur when making LAMMPS :h5 :link(start_2_3) If an error occurs when building LAMMPS, the compiler or linker will state very explicitly what the problem is. The error message should @@ -587,8 +581,7 @@ Typing "make clean-all" or "make clean-machine" will delete *.o object files created when LAMMPS is built, for either all builds or for a particular machine. -Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or --DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h6 +Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h6 As explained above, any of these 3 settings can be specified on the LMP_INC line in your low-level src/MAKE/Makefile.foo. @@ -659,22 +652,29 @@ utilities. For Cygwin and the MinGW cross-compilers, suitable makefiles are provided in src/MAKE/MACHINES. When using other compilers, like Visual C++ or Intel compilers for Windows, you may have to implement -your own build system. Since none of the current LAMMPS core developers -has significant experience building executables on Windows, we are -happy to distribute contributed instructions and modifications, but -we cannot provide support for those. +your own build system. Due to differences between the Windows OS +and Windows system libraries to Unix-like environments like Linux +or MacOS, when compiling for Windows a few adjustments may be needed: + +Do [not] set the -DLAMMPS_MEMALIGN define (see LMP_INC makefile variable) +Add -lwsock32 -lpsapi to the linker flags (see LIB makefile variable) +Try adding -static-libgcc or -static or both to the linker flags when your LAMMPS executable complains about missing .dll files :ul + +Since none of the current LAMMPS core developers has significant +experience building executables on Windows, we are happy to distribute +contributed instructions and modifications to improve the situation, +but we cannot provide support for those. With the so-called "Anniversary Update" to Windows 10, there is a Ubuntu Linux subsystem available for Windows, that can be installed and then used to compile/install LAMMPS as if you are running on a Ubuntu Linux system instead of Windows. -As an alternative, you can download "daily builds" (and some older -versions) of the installer packages from -"rpm.lammps.org/windows.html"_http://rpm.lammps.org/windows.html. -These executables are built with most optional packages and the -download includes documentation, potential files, some tools and -many examples, but no source code. +As an alternative, you can download pre-compiled installer packages from +"packages.lammps.org/windows.html"_http://packages.lammps.org/windows.html. +These executables are built with most optional packages included and the +download includes documentation, potential files, some tools and many +examples, but no source code. :line @@ -708,7 +708,7 @@ list various make commands that can be used to manage packages. If you use a command in a LAMMPS input script that is part of a package, you must have built LAMMPS with that package, else you will get an error that the style is invalid or the command is unknown. -Every command's doc page specfies if it is part of a package. You can +Every command's doc page specifies if it is part of a package. You can type lmp_machine -h :pre @@ -803,6 +803,10 @@ currently installed. For those that are installed, it will list any files that are different in the src directory and package sub-directory. +Typing "make package-installed" or "make pi" will list which packages are +currently installed, without listing the status of packages that are not +installed. + Typing "make package-update" or "make pu" will overwrite src files with files from the package sub-directories if the package is installed. It should be used after a patch has been applied, since @@ -853,7 +857,7 @@ details for each package. [External libraries:] Packages in the tables "Section 4"_Section_packages.html with an "ext" -in the last column link to exernal libraries whose source code is not +in the last column link to external libraries whose source code is not included with LAMMPS. You must first download and install the library before building LAMMPS with that package installed. E.g. the voronoi package links to the freely available "Voro++ library"_voro_home2. You @@ -909,12 +913,12 @@ src/MAKE/OPTIONS, which include the settings. Note that the USER-INTEL and KOKKOS packages can use settings that build LAMMPS for different hardware. The USER-INTEL package can be compiled for Intel CPUs and KNLs; the KOKKOS package builds for CPUs (OpenMP), GPUs -(Cuda), and Intel KNLs. +(CUDA), and Intel KNLs. Makefile.intel_cpu Makefile.intel_phi Makefile.kokkos_omp -Makefile.kokkos_cuda +Makefile.kokkos_cuda_mpi Makefile.kokkos_phi Makefile.omp Makefile.opt :ul @@ -957,7 +961,7 @@ src/MAKE/Makefile.foo and perform the build in the directory Obj_shared_foo. This is so that each file can be compiled with the -fPIC flag which is required for inclusion in a shared library. The build will create the file liblammps_foo.so which another application -can link to dyamically. It will also create a soft link liblammps.so, +can link to dynamically. It will also create a soft link liblammps.so, which will point to the most recently built shared library. This is the file the Python wrapper loads by default. @@ -1087,7 +1091,7 @@ LAMMPS to be built with one or more of its optional packages. :line On a Windows box, you can skip making LAMMPS and simply download an -installer package from "here"_http://rpm.lammps.org/windows.html +installer package from "here"_http://packages.lammps.org/windows.html For running the non-MPI executable, follow these steps: @@ -1099,18 +1103,27 @@ the [in.lj] input from the bench folder. (e.g. by typing: cd "Documents"). :l At the command prompt, type "lmp_serial -in in.lj", replacing [in.lj] with the name of your LAMMPS input script. :l + +The serial executable includes support for multi-threading +parallelization from the styles in the USER-OMP packages. + +To run with, e.g. 4 threads, type "lmp_serial -in in.lj -pk omp 4 -sf omp" :ule -For the MPI version, which allows you to run LAMMPS under Windows on -multiple processors, follow these steps: +For the MPI version, which allows you to run LAMMPS under Windows with +the more general message passing parallel library (LAMMPS has been +designed from ground up to use MPI efficiently), follow these steps: -Download and install -"MPICH2"_http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads -for Windows. :ulb,l +Download and install a compatible MPI library binary package: +for 32-bit Windows +"mpich2-1.4.1p1-win-ia32.msi"_download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi +and for 64-bit Windows +"mpich2-1.4.1p1-win-x86-64.msi"_download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi +:ulb,l The LAMMPS Windows installer packages will automatically adjust your path for the default location of this MPI package. After the installation -of the MPICH software, it needs to be integrated into the system. +of the MPICH2 software, it needs to be integrated into the system. For this you need to start a Command Prompt in {Administrator Mode} (right click on the icon and select it). Change into the MPICH2 installation directory, then into the subdirectory [bin] and execute @@ -1129,7 +1142,7 @@ or mpiexec -np 4 lmp_mpi -in in.lj :pre -replacing in.lj with the name of your LAMMPS input script. For the latter +replacing [in.lj] with the name of your LAMMPS input script. For the latter case, you may be prompted to enter your password. :l In this mode, output may not immediately show up on the screen, so if @@ -1141,6 +1154,11 @@ something like: lmp_mpi -in in.lj :pre +And the parallel executable also includes OpenMP multi-threading, which +can be combined with MPI using something like: + +mpiexec -localonly 2 lmp_mpi -in in.lj -pk omp 2 -sf omp :pre + :ule :line @@ -1309,8 +1327,8 @@ LAMMPS is compiled with CUDA=yes. numa Nm :pre This option is only relevant when using pthreads with hwloc support. -In this case Nm defines the number of NUMA regions (typicaly sockets) -on a node which will be utilizied by a single MPI rank. By default Nm +In this case Nm defines the number of NUMA regions (typically sockets) +on a node which will be utilized by a single MPI rank. By default Nm = 1. If this option is used the total number of worker-threads per MPI rank is threads*numa. Currently it is always almost better to assign at least one MPI rank per NUMA region, and leave numa set to @@ -1374,7 +1392,7 @@ replica runs on on one or a few processors. Note that with MPI installed on a machine (e.g. your desktop), you can run on more (virtual) processors than you have physical processors. -To run multiple independent simulatoins from one input script, using +To run multiple independent simulations from one input script, using multiple partitions, see "Section 6.4"_Section_howto.html#howto_4 of the manual. World- and universe-style "variables"_variable.html are useful in this context. @@ -1653,7 +1671,7 @@ The first section provides a global loop timing summary. The {loop time} is the total wall time for the section. The {Performance} line is provided for convenience to help predicting the number of loop continuations required and for comparing performance with other, -similar MD codes. The {CPU use} line provides the CPU utilzation per +similar MD codes. The {CPU use} line provides the CPU utilization per MPI task; it should be close to 100% times the number of OpenMP threads (or 1 of no OpenMP). Lower numbers correspond to delays due to file I/O or insufficient thread utilization. diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index d95c4f0cd4..e85c0d818f 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -48,6 +48,7 @@ own sub-directories with their own Makefiles and/or README files. "chain"_#chain "colvars"_#colvars "createatoms"_#createatoms +"doxygen"_#doxygen "drude"_#drude "eam database"_#eamdb "eam generate"_#eamgn @@ -110,14 +111,21 @@ back-and-forth between the CHARMM MD code and LAMMPS. They are intended to make it easy to use CHARMM as a builder and as a post-processor for LAMMPS. Using charmm2lammps.pl, you can convert a PDB file with associated CHARMM info, including CHARMM force field -data, into its LAMMPS equivalent. Using lammps2pdb.pl you can convert -LAMMPS atom dumps into PDB files. +data, into its LAMMPS equivalent. Support for the CMAP correction of +CHARMM22 and later is available as an option. This tool can also add +solvent water molecules and Na+ or Cl- ions to the system. +Using lammps2pdb.pl you can convert LAMMPS atom dumps into PDB files. See the README file in the ch2lmp sub-directory for more information. These tools were created by Pieter in't Veld (pjintve at sandia.gov) and Paul Crozier (pscrozi at sandia.gov) at Sandia. +CMAP support added and tested by Xiaohu Hu (hux2 at ornl.gov) and +Robert A. Latour (latourr at clemson.edu), David Hyde-Volpe, and +Tigran Abramyan, (Clemson University) and +Chris Lorenz (chris.lorenz at kcl.ac.uk), King's College London. + :line chain tool :h4,link(chain) @@ -172,6 +180,18 @@ The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov. :line +doxygen tool :h4,link(doxygen) + +The tools/doxygen directory contains a shell script called +doxygen.sh which can generate a call graph and API lists using +the "Doxygen software"_http://doxygen.org. + +See the included README file for details. + +The tool is authored by Nandor Tamaskovics, numericalfreedom at googlemail.com. + +:line + drude tool :h4,link(drude) The tools/drude directory contains a Python script called diff --git a/doc/src/USER/atc/man_add_molecule.html b/doc/src/USER/atc/man_add_molecule.html index 99270c7276..8d9625e1bd 100644 --- a/doc/src/USER/atc/man_add_molecule.html +++ b/doc/src/USER/atc/man_add_molecule.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC add_molecule

-syntax

+

fix_modify AtC add_molecule

+syntax

fix_modify_AtC add_molecule <small|large> <TAG> <GROUP_NAME>

    @@ -35,21 +33,21 @@ syntax
  • <GROUP_NAME> = name of group that tracking will be applied to
-

-examples

+

+examples

group WATERGROUP type 1 2
fix_modify AtC add_molecule small water WATERGROUP

-

-description

+

+description

Associates a tag with all molecules corresponding to a specified group.

-

-restrictions

-

-related

-

-default

+

+restrictions

+

+related

+

+default

No defaults for this command.

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_add_species.html b/doc/src/USER/atc/man_add_species.html index 95192034d9..9beded1b16 100644 --- a/doc/src/USER/atc/man_add_species.html +++ b/doc/src/USER/atc/man_add_species.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC add_species

-syntax

+

fix_modify AtC add_species

+syntax

fix_modify_AtC add_species <TAG> <group|type> <ID>

    @@ -35,21 +33,21 @@ syntax
  • <ID> = name of group or type number
-

-examples

+

+examples

fix_modify AtC add_species gold type 1
group GOLDGROUP type 1
fix_modify AtC add_species gold group GOLDGROUP

-

-description

+

+description

Associates a tag with all atoms of a specified type or within a specified group.

-

-restrictions

-

-related

-

-default

+

+restrictions

+

+related

+

+default

No defaults for this command.

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atom_element_map.html b/doc/src/USER/atc/man_atom_element_map.html index 3073c0f920..6725170928 100644 --- a/doc/src/USER/atc/man_atom_element_map.html +++ b/doc/src/USER/atc/man_atom_element_map.html @@ -7,42 +7,40 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC atom_element_map

-syntax

+

fix_modify AtC atom_element_map

+syntax

fix_modify AtC atom_element_map <eulerian|lagrangian> <frequency>

  • frequency (int) : frequency of updating atom-to-continuum maps based on the current configuration - only for eulerian
-

-examples

+

+examples

fix_modify atc atom_element_map eulerian 100

-

-description

+

+description

Changes frame of reference from eulerian to lagrangian and sets the frequency for which the map from atoms to elements is reformed and all the attendant data is recalculated.

-

-restrictions

+

+restrictions

Cannot change map type after initialization.

-

-related

-

-default

+

+related

+

+default

lagrangian

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atom_weight.html b/doc/src/USER/atc/man_atom_weight.html index 18b0dcae6e..28bc90fa01 100644 --- a/doc/src/USER/atc/man_atom_weight.html +++ b/doc/src/USER/atc/man_atom_weight.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC atom_weight

-syntax

+

fix_modify AtC atom_weight

+syntax

fix_modify AtC atom_weight <method> <arguments>

  • <method> =
    @@ -36,22 +34,22 @@ syntax read_in: list of values for atoms are read-in from specified file
-

-examples

+

+examples

fix_modify atc atom_weight constant myatoms 11.8
fix_modify atc atom_weight lattice
fix_modify atc atom_weight read-in atm_wt_file.txt

-

-description

+

+description

Command for assigning the value of atomic weights used for atomic integration in atom-continuum coupled simulations.

-

-restrictions

+

+restrictions

Use of lattice option requires a lattice type and parameter is already specified.

-

-related

-

-default

+

+related

+

+default

lattice

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_atomic_charge.html b/doc/src/USER/atc/man_atomic_charge.html index 718f8a433f..ef787f53ac 100644 --- a/doc/src/USER/atc/man_atomic_charge.html +++ b/doc/src/USER/atc/man_atomic_charge.html @@ -7,41 +7,39 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC atomic_charge

-syntax

+

fix_modify AtC atomic_charge

+syntax

fix_modify AtC <include | omit> atomic_charge

  • <include | omit> = switch to activiate/deactiviate inclusion of intrinsic atomic charge in ATC
-

-examples

+

+examples

fix_modify atc compute include atomic_charge

-

-description

+

+description

Determines whether AtC tracks the total charge as a finite element field

-

-restrictions

+

+restrictions

Required for: electrostatics

-

-related

-

-default

+

+related

+

+default

if the atom charge is defined, default is on, otherwise default is off

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary.html b/doc/src/USER/atc/man_boundary.html index 3e877355f1..61596d3b31 100644 --- a/doc/src/USER/atc/man_boundary.html +++ b/doc/src/USER/atc/man_boundary.html @@ -7,38 +7,36 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC boundary

-syntax

+

fix_modify AtC boundary

+syntax

fix_modify AtC boundary type <atom-type-id>

  • <atom-type-id> = type id for atoms that represent a ficticious boundary internal to the FE mesh
-

-examples

+

+examples

fix_modify AtC boundary type ghost_atoms

-

-description

+

+description

Command to define the atoms that represent the ficticious boundary internal to the FE mesh. For fully overlapped MD/FE domains with periodic boundary conditions no boundary atoms should be defined.

-

-restrictions

-

-default

+

+restrictions

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_dynamics.html b/doc/src/USER/atc/man_boundary_dynamics.html index 87696b8b43..40b82f3f61 100644 --- a/doc/src/USER/atc/man_boundary_dynamics.html +++ b/doc/src/USER/atc/man_boundary_dynamics.html @@ -7,36 +7,34 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC boundary_dynamics

-syntax

+

fix_modify AtC boundary_dynamics

+syntax

fix_modify AtC boundary_dynamics < on | damped_harmonic | prescribed | coupled | none > [args]

-

-description

+

+description

Sets different schemes for controlling boundary atoms. On will integrate the boundary atoms using the velocity-verlet algorithm. Damped harmonic uses a mass/spring/dashpot for the boundary atoms with added arguments of the damping and spring constants followed by the ratio of the boundary type mass to the desired mass. Prescribed forces the boundary atoms to follow the finite element displacement. Coupled does the same.

-

-restrictions

+

+restrictions

Boundary atoms must be specified. When using swaps between internal and boundary atoms, the initial configuration must have already correctly partitioned the two.

-

-related

-

-default

+

+related

+

+default

prescribed on

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_faceset.html b/doc/src/USER/atc/man_boundary_faceset.html index 2e96330d6c..7eb950f78e 100644 --- a/doc/src/USER/atc/man_boundary_faceset.html +++ b/doc/src/USER/atc/man_boundary_faceset.html @@ -7,38 +7,36 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC boundary_faceset

-syntax

+

fix_modify AtC boundary_faceset

+syntax

fix_modify AtC boundary_faceset <is | add> [args]

-

-examples

+

+examples

fix_modify AtC boundary_faceset is obndy

-

-description

+

+description

This command species the faceset name when using a faceset to compute the MD/FE boundary fluxes. The faceset must already exist.

-

-restrictions

+

+restrictions

This is only valid when fe_md_boundary is set to faceset.

-

-related

-

-default

+

+related

+

+default

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_boundary_integral.html b/doc/src/USER/atc/man_boundary_integral.html index 3e78f12963..0663dba176 100644 --- a/doc/src/USER/atc/man_boundary_integral.html +++ b/doc/src/USER/atc/man_boundary_integral.html @@ -7,43 +7,41 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC output boundary_integral

-syntax

+

fix_modify AtC output boundary_integral

+syntax

fix_modify AtC output boundary_integral [field] faceset [name]

  • field (string) : name of hardy field
  • name (string) : name of faceset
-

-examples

+

+examples

fix_modify AtC output boundary_integral stress faceset loop1

-

-description

+

+description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

-

-restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

-

-related

-

-default

+

+restrictions

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

+related

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_consistent_fe_initialization.html b/doc/src/USER/atc/man_consistent_fe_initialization.html index f4c33f5076..a731b09116 100644 --- a/doc/src/USER/atc/man_consistent_fe_initialization.html +++ b/doc/src/USER/atc/man_consistent_fe_initialization.html @@ -7,41 +7,39 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC consistent_fe_initialization

-syntax

+

fix_modify AtC consistent_fe_initialization

+syntax

fix_modify AtC consistent_fe_initialization <on | off>

  • <on|off> = switch to activiate/deactiviate the initial setting of FE intrinsic field to match the projected MD field
-

-examples

+

+examples

fix_modify atc consistent_fe_initialization on

-

-description

+

+description

Determines whether AtC initializes FE intrinsic fields (e.g., temperature) to match the projected MD values. This is particularly useful for fully overlapping simulations.

-

-restrictions

+

+restrictions

Can be used with: thermal, two_temperature. Cannot be used with time filtering on. Does not include boundary nodes.

-

-related

-

-default

+

+related

+

+default

Default is off

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_contour_integral.html b/doc/src/USER/atc/man_contour_integral.html index c321605e88..690f0fcc98 100644 --- a/doc/src/USER/atc/man_contour_integral.html +++ b/doc/src/USER/atc/man_contour_integral.html @@ -7,44 +7,42 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC output contour_integral

-syntax

+

fix_modify AtC output contour_integral

+syntax

fix_modify AtC output contour_integral [field] faceset [name] <axis [x | y | z ]>

  • field (string) : name of hardy field
  • name (string) : name of faceset
  • axis (string) : x or y or z
-

-examples

+

+examples

fix_modify AtC output contour_integral stress faceset loop1

-

-description

+

+description

Calculates a surface integral of the given field dotted with the outward normal of the faces and puts output in the "GLOBALS" file

-

-restrictions

-

Must be used with the hardy/field type of AtC fix ( see fix atc command )

-

-related

-

-default

+

+restrictions

+

Must be used with the hardy/field type of AtC fix ( see fix atc command )

+

+related

+

+default

none

Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_control.html b/doc/src/USER/atc/man_control.html index af0236f30e..900952ba0b 100644 --- a/doc/src/USER/atc/man_control.html +++ b/doc/src/USER/atc/man_control.html @@ -7,24 +7,22 @@ +
+ LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
+ +
+ + -
-

fix_modify AtC control

-syntax

+

fix_modify AtC control

+syntax

fix_modify AtC control <physics_type> <solution_parameter>


@@ -46,22 +44,22 @@ syntax
  • tolerance (float) = relative tolerance to which matrix equations will be solved
    • -

    -examples

    +

    +examples

    fix_modify AtC control thermal max_iterations 10
    fix_modify AtC control momentum tolerance 1.e-5

    -

    -description

    +

    +description

    Sets the numerical parameters for the matrix solvers used in the specified control algorithm. Many solution approaches require iterative solvers, and these methods enable users to provide the maximum number of iterations and the relative tolerance.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific controllers : thermal, momentum
    They are ignored if a lumped solution is requested

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    max_iterations is the number of rows in the matrix
    tolerance is 1.e-10

    diff --git a/doc/src/USER/atc/man_control_momentum.html b/doc/src/USER/atc/man_control_momentum.html index 805c12567a..8f4f486595 100644 --- a/doc/src/USER/atc/man_control_momentum.html +++ b/doc/src/USER/atc/man_control_momentum.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control momentum

    -syntax

    +

    fix_modify AtC control momentum

    +syntax

    fix_modify AtC control momentum none

    fix_modify AtC control momentum rescale <frequency>
    @@ -44,21 +42,21 @@ syntax

  • face_set_id (string) = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation
    • -

    -examples

    +

    +examples

    fix_modify AtC control momentum glc_velocity
    fix_modify AtC control momentum flux faceset bndy_faces

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    only to be used with specific transfers : elastic
    rescale not valid with time filtering activated

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_control_thermal.html b/doc/src/USER/atc/man_control_thermal.html index 301297f306..eab186f715 100644 --- a/doc/src/USER/atc/man_control_thermal.html +++ b/doc/src/USER/atc/man_control_thermal.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control thermal

    -syntax

    +

    fix_modify AtC control thermal

    +syntax

    fix_modify AtC control thermal <control_type> <optional_args>

    • control_type (string) = none | rescale | hoover | flux
      @@ -46,25 +44,25 @@ syntax
    • face_set_id (string), optional = id of boundary face set, if not specified (or not possible when the atomic domain does not line up with mesh boundaries) defaults to an atomic-quadrature approximate evaulation, does not work with interpolate
    -

    -examples

    +

    +examples

    fix_modify AtC control thermal none
    fix_modify AtC control thermal rescale 10
    fix_modify AtC control thermal hoover
    fix_modify AtC control thermal flux
    fix_modify AtC control thermal flux faceset bndy_faces

    -

    -description

    +

    +description

    Sets the energy exchange mechansim from the finite elements to the atoms, managed through a control algorithm. Rescale computes a scale factor for each atom to match the finite element temperature. Hoover is a Gaussian least-constraint isokinetic thermostat enforces that the nodal restricted atomic temperature matches the finite element temperature. Flux is a similar mode, but rather adds energy to the atoms based on conservation of energy. Hoover and flux allows the prescription of sources or fixed temperatures on the atoms.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers : thermal (rescale, hoover, flux), two_temperature (flux)
    rescale not valid with time filtering activated

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none
    rescale frequency is 1
    flux boundary_integration_type is interpolate

    diff --git a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html index 8a511019f9..a337a495e0 100644 --- a/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html +++ b/doc/src/USER/atc/man_control_thermal_correction_max_iterations.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control thermal correction_max_iterations

    -syntax

    +

    fix_modify AtC control thermal correction_max_iterations

    +syntax

    fix_modify AtC control thermal correction_max_iterations <max_iterations>

    • max_iterations (int) = maximum number of iterations that will be used by iterative matrix solvers
    -

    -examples

    +

    +examples

    fix_modify AtC control thermal correction_max_iterations 10

    -

    -description

    +

    +description

    Sets the maximum number of iterations to compute the 2nd order in time correction term for lambda with the fractional step method. The method uses the same tolerance as the controller's matrix solver.

    -

    -restrictions

    +

    +restrictions

    only for use with thermal physics using the fractional step method.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    correction_max_iterations is 20

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_decomposition.html b/doc/src/USER/atc/man_decomposition.html index 15725073d3..d54a201034 100644 --- a/doc/src/USER/atc/man_decomposition.html +++ b/doc/src/USER/atc/man_decomposition.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC decomposition

    -syntax

    +

    fix_modify AtC decomposition

    +syntax

    fix_modify AtC decomposition <type>

    • <type> =
      @@ -32,20 +30,20 @@ syntax distributed_memory: only owned nodal information on processor
    -

    -examples

    +

    +examples

    fix_modify atc decomposition distributed_memory

    -

    -description

    +

    +description

    Command for assigning the distribution of work and memory for parallel runs.

    -

    -restrictions

    +

    +restrictions

    replicated_memory is appropriate for simulations were the number of nodes << number of atoms

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    replicated_memory

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_electron_integration.html b/doc/src/USER/atc/man_electron_integration.html index b14c14d86d..ab454c16d2 100644 --- a/doc/src/USER/atc/man_electron_integration.html +++ b/doc/src/USER/atc/man_electron_integration.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC extrinsic electron_integration

    -syntax

    +

    fix_modify AtC extrinsic electron_integration

    +syntax

    fix_modify AtC extrinsic electron_integration <integration_type> <num_subcyle_steps(optional)>

      @@ -32,20 +30,20 @@ syntax
    • num_subcycle_steps (int), optional = number of subcycle steps for the electron time integration
    -

    -examples

    +

    +examples

    fix_modify AtC extrinsic electron_integration implicit
    fix_modify AtC extrinsic electron_integration explicit 100

    -

    -description

    +

    +description

    Switches between integration scheme for the electron temperature. The number of subcyling steps used to integrate the electron temperature 1 LAMMPS timestep can be manually adjusted to capture fast electron dynamics.

    -

    -restrictions

    -

    For use only with two_temperature type of AtC fix ( see fix atc command )
    +

    +restrictions

    +

    For use only with two_temperature type of AtC fix ( see fix atc command )

    -

    -default

    +

    +default

    implicit
    subcycle_steps = 1

    diff --git a/doc/src/USER/atc/man_equilibrium_start.html b/doc/src/USER/atc/man_equilibrium_start.html index 3723cf98bf..d01253c4b3 100644 --- a/doc/src/USER/atc/man_equilibrium_start.html +++ b/doc/src/USER/atc/man_equilibrium_start.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC equilibrium_start

    -syntax

    +

    fix_modify AtC equilibrium_start

    +syntax

    fix_modify AtC equilibrium_start <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc equilibrium_start on

    -

    -description

    +

    +description

    Starts filtered calculations assuming they start in equilibrium, i.e. perfect finite element force balance.

    -

    -restrictions

    +

    +restrictions

    only needed before filtering is begun

    -

    -related

    +

    +related

    see fix_modify AtC filter

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_extrinsic_exchange.html b/doc/src/USER/atc/man_extrinsic_exchange.html index 8f6533ad64..4f1f5962d9 100644 --- a/doc/src/USER/atc/man_extrinsic_exchange.html +++ b/doc/src/USER/atc/man_extrinsic_exchange.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC extrinsic exchange

    -syntax

    +

    fix_modify AtC extrinsic exchange

    +syntax

    fix_modify AtC extrinsic exchange <on|off>

    -

    -examples

    +

    +examples

    fix_modify AtC extrinsic exchange on

    -

    -description

    +

    +description

    Switches energy exchange between the MD system and electron system on and off

    -

    -restrictions

    +

    +restrictions

    Only valid for use with two_temperature type of AtC fix.

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +related

    +

    see fix atc command

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fe_md_boundary.html b/doc/src/USER/atc/man_fe_md_boundary.html index 06bca2b337..e517dd4855 100644 --- a/doc/src/USER/atc/man_fe_md_boundary.html +++ b/doc/src/USER/atc/man_fe_md_boundary.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fe_md_boundary

    -syntax

    +

    fix_modify AtC fe_md_boundary

    +syntax

    fix_modify AtC fe_md_boundary <faceset | interpolate | no_boundary> [args]

    -

    -examples

    +

    +examples

    fix_modify atc fe_md_boundary interpolate

    -

    -description

    +

    +description

    Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed.

    -

    -restrictions

    +

    +restrictions

    If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset.

    -

    -related

    +

    +related

    see for how to specify the faceset name.

    -

    -default

    +

    +default

    Interpolate.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fem_mesh.html b/doc/src/USER/atc/man_fem_mesh.html index 2abd84d6ce..b8ba584816 100644 --- a/doc/src/USER/atc/man_fem_mesh.html +++ b/doc/src/USER/atc/man_fem_mesh.html @@ -1,24 +1,45 @@ - - + + + + ATC: fix_modify AtC fem create mesh - - - -

    fix_modify AtC fem create mesh

    -syntax

    + + + + +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + + +
    + +

    fix_modify AtC fem create mesh

    +syntax

    fix_modify AtC fem create mesh <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>
    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    -examples

    - fix_modify AtC fem create mesh 10 1 1 feRegion p p p

    -description

    -Creates a uniform mesh in a rectangular region

    -restrictions

    -creates only uniform rectangular grids in a rectangular region

    -related

    -

    -default

    -none
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  +

    +examples

    +

    fix_modify AtC fem create mesh 10 1 1 feRegion p p p
    +

    +

    +description

    +

    Creates a uniform mesh in a rectangular region

    +

    +restrictions

    +

    creates only uniform rectangular grids in a rectangular region

    +

    +related

    +

    +default

    +none +
    Generated on Mon Aug 17 09:35:16 2009 for ATC by  doxygen 1.3.9.1
    diff --git a/doc/src/USER/atc/man_filter_scale.html b/doc/src/USER/atc/man_filter_scale.html index 975f87e949..7a871f5c81 100644 --- a/doc/src/USER/atc/man_filter_scale.html +++ b/doc/src/USER/atc/man_filter_scale.html @@ -7,45 +7,43 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC filter scale

    -syntax

    +

    fix_modify AtC filter scale

    +syntax

    fix_modify AtC filter scale <scale>

    • scale (real) = characteristic time scale of the filter
    -

    -examples

    +

    +examples

    fix_modify AtC filter scale 10.0

    -

    -description

    +

    +description

    Filters the MD dynamics to construct a more appropriate continuous field. Equilibrating first filters the time derivatives without changing the dynamics to provide a better initial condition to the filtered dynamics

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter fix_modify AtC filter type

    -

    -default

    +

    +default

    0.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_filter_type.html b/doc/src/USER/atc/man_filter_type.html index 8d9dbd3d12..2711d128e9 100644 --- a/doc/src/USER/atc/man_filter_type.html +++ b/doc/src/USER/atc/man_filter_type.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC filter type

    -syntax

    +

    fix_modify AtC filter type

    +syntax

    fix_modify AtC filter type <exponential | step | no_filter>

    -

    -examples

    +

    +examples

    fix_modify AtC filter type exponential

    -

    -description

    +

    +description

    Specifies the type of time filter used.

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter fix_modify AtC filter scale

    -

    -default

    +

    +default

    No default.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_atc.html b/doc/src/USER/atc/man_fix_atc.html index e710c28ed2..7cc6cfea5b 100644 --- a/doc/src/USER/atc/man_fix_atc.html +++ b/doc/src/USER/atc/man_fix_atc.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix atc command

    -syntax

    +

    fix atc command

    +syntax

    fix <fixID> <group> atc <type> <parameter_file>

    • fixID = name of fix
      • @@ -38,15 +36,15 @@ syntax
    • parameter_file = name of the file with material parameters.
      note: Neither hardy nor field requires a parameter file
    -

    -examples

    +

    +examples

    fix AtC internal atc thermal Ar_thermal.dat
    fix AtC internal atc two_temperature Ar_ttm.mat
    fix AtC internal atc hardy
    fix AtC internal atc field

    -

    -description

    +

    +description

    This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the /post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.

    The following coupling example is typical, but non-exhaustive:

    @@ -134,16 +132,16 @@ description

    Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes The finite element method , Dover 2003, for the basics of FE simulation.

    -

    -restrictions

    +

    +restrictions

    Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.

    Currently,

    • the coupling is restricted to thermal physics
    • the FE computations are done in serial on each processor.
    -

    -related

    +

    +related

    fix_modify commands for setup:

    Note: a set of example input files with the attendant material files are included with this package

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_flux.html b/doc/src/USER/atc/man_fix_flux.html index d8369a8785..42815def6b 100644 --- a/doc/src/USER/atc/man_fix_flux.html +++ b/doc/src/USER/atc/man_fix_flux.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fix_flux

    -syntax

    +

    fix_modify AtC fix_flux

    +syntax

    fix_modify AtC fix_flux <field> <face_set> <value | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <face_set> = name of set of element faces
    -

    -examples

    +

    +examples

    fix_modify atc fix_flux temperature faceSet 10.0

    -

    -description

    +

    +description

    Command for fixing normal fluxes e.g. heat_flux. This command only prescribes the normal component of the physical flux, e.g. heat (energy) flux. The units are in AtC units, i.e. derived from the LAMMPS length, time, and mass scales.

    -

    -restrictions

    +

    +restrictions

    Only normal fluxes (Neumann data) can be prescribed.

    -

    -related

    +

    +related

    see fix_modify AtC unfix_flux

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_fix_nodes.html b/doc/src/USER/atc/man_fix_nodes.html index cf5c93590a..03cf86eb92 100644 --- a/doc/src/USER/atc/man_fix_nodes.html +++ b/doc/src/USER/atc/man_fix_nodes.html @@ -7,46 +7,44 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fix

    -syntax

    +

    fix_modify AtC fix

    +syntax

    fix_modify AtC fix <field> <nodeset> <constant | function>

    • <field> = field name valid for type of physics
    • <nodeset> = name of set of nodes to apply boundary condition
    • <constant | function> = value or name of function followed by its parameters
    -

    -examples

    +

    +examples

    fix_modify AtC fix temperature groupNAME 10.
    fix_modify AtC fix temperature groupNAME 0 0 0 10.0 0 0 1.0

    -

    -description

    +

    +description

    Creates a constraint on the values of the specified field at specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -related

    +

    +related

    see fix_modify AtC unfix

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_computes.html b/doc/src/USER/atc/man_hardy_computes.html index c16550742b..b45b7dfb01 100644 --- a/doc/src/USER/atc/man_hardy_computes.html +++ b/doc/src/USER/atc/man_hardy_computes.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC computes

    -syntax

    +

    fix_modify AtC computes

    +syntax

    fix_modify AtC computes <add | delete> [per-atom compute id] <volume | number>

      @@ -35,8 +33,8 @@ syntax
    • volume | number (keyword) = field created is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions
    -

    -examples

    +

    +examples

    compute virial all stress/atom
    fix_modify AtC computes add virial volume
    fix_modify AtC computes delete virial
    @@ -44,20 +42,20 @@ examples compute centrosymmetry all centro/atom
    fix_modify AtC computes add centrosymmetry number

    -

    -description

    +

    +description

    Calculates continuum fields corresponding to specified per-atom computes created by LAMMPS

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )
    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )
    Per-atom compute must be specified before corresponding continuum field can be requested

    -

    -related

    +

    +related

    See manual page for compute

    -

    -default

    +

    +default

    No defaults exist for this command

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_fields.html b/doc/src/USER/atc/man_hardy_fields.html index 1f55fd5e37..17903aabd0 100644 --- a/doc/src/USER/atc/man_hardy_fields.html +++ b/doc/src/USER/atc/man_hardy_fields.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC fields

    -syntax

    +

    fix_modify AtC fields

    +syntax

    fix_modify AtC fields <all | none>
    fix_modify AtC fields <add | delete> <list_of_fields>

    @@ -56,24 +54,24 @@ syntax type_concentration: volume fraction of a specific atom type
    -

    -examples

    +

    +examples

    fix_modify AtC fields add velocity temperature

    -

    -description

    +

    +description

    Allows modification of the fields calculated and output by the transfer class. The commands are cumulative, e.g.
    fix_modify AtC fields none
    followed by
    fix_modify AtC fields add velocity temperature
    will only output the velocity and temperature fields.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

    -

    -related

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.

    +

    +related

    See fix_modify AtC gradients , fix_modify AtC rates and fix_modify AtC computes

    -

    -default

    +

    +default

    By default, no fields are output

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_gradients.html b/doc/src/USER/atc/man_hardy_gradients.html index 708fecbca1..00935f0ae2 100644 --- a/doc/src/USER/atc/man_hardy_gradients.html +++ b/doc/src/USER/atc/man_hardy_gradients.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC gradients

    -syntax

    +

    fix_modify AtC gradients

    +syntax

    fix_modify AtC gradients <add | delete> <list_of_fields>

      @@ -33,21 +31,21 @@ syntax
    • fields (keyword) =
      gradients can be calculated for all fields listed in fix_modify AtC fields
    -

    -examples

    +

    +examples

    fix_modify AtC gradients add temperature velocity stress
    fix_modify AtC gradients delete velocity

    -

    -description

    +

    +description

    Requests calculation and ouput of gradients of the fields from the transfer class. These gradients will be with regard to spatial or material coordinate for eulerian or lagrangian analysis, respectively, as specified by atom_element_map (see fix_modify AtC atom_element_map )

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    No gradients are calculated by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_kernel.html b/doc/src/USER/atc/man_hardy_kernel.html index 3d81b367dd..f97037784c 100644 --- a/doc/src/USER/atc/man_hardy_kernel.html +++ b/doc/src/USER/atc/man_hardy_kernel.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC kernel

    -syntax

    +

    fix_modify AtC kernel

    +syntax

    fix_modify AtC kernel <type> <parameters>

    • type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, quartic_bar, quartic_cylinder, quartic_sphere
      @@ -40,22 +38,22 @@ syntax quartic_sphere = radius (double)
    -

    -examples

    +

    +examples

    fix_modify AtC kernel cell 1.0 1.0 1.0
    fix_modify AtC kernel quartic_sphere 10.0

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    Must be used with the hardy AtC fix
    For bar kernel types, half-width oriented along x-direction
    For cylinder kernel types, cylindrical axis is assumed to be in z-direction
    - ( see fix atc command )

    -

    -related

    -

    -default

    + ( see fix atc command )

    +

    +related

    +

    +default

    No default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_hardy_on_the_fly.html b/doc/src/USER/atc/man_hardy_on_the_fly.html index d140cf6840..79c1006c97 100644 --- a/doc/src/USER/atc/man_hardy_on_the_fly.html +++ b/doc/src/USER/atc/man_hardy_on_the_fly.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC on_the_fly

    -syntax

    +

    fix_modify AtC on_the_fly

    +syntax

    fix_modify AtC on_the_fly <bond | kernel> <optional on | off>
    - bond | kernel (keyword) = specifies on-the-fly calculation of bond or kernel matrix elements

    @@ -32,24 +30,24 @@ syntax
  • on | off (keyword) = activate or discontinue on-the-fly mode
    • -

    -examples

    +

    +examples

    fix_modify AtC on_the_fly bond on
    fix_modify AtC on_the_fly kernel
    fix_modify AtC on_the_fly kernel off

    -

    -description

    +

    +description

    Overrides normal mode of pre-calculating and storing bond pair-to-node a nd kernel atom-to-node matrices. If activated, will calculate elements of t hese matrices during repeated calls of field computations (i.e. "on-the-fly") and not store them for future use.
    on flag is optional - if omitted, on_the_fly will be activated for the s pecified matrix. Can be deactivated using off flag.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    By default, on-the-fly calculation is not active (i.e. off). However, code does a memory allocation check to determine if it can store all needed bond and kernel matrix ele ments. If this allocation fails, on-the-fly is activated.

    diff --git a/doc/src/USER/atc/man_hardy_rates.html b/doc/src/USER/atc/man_hardy_rates.html index ab0315cb65..e51cbc9873 100644 --- a/doc/src/USER/atc/man_hardy_rates.html +++ b/doc/src/USER/atc/man_hardy_rates.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC rates

    -syntax

    +

    fix_modify AtC rates

    +syntax

    fix_modify AtC rates <add | delete> <list_of_fields>

      @@ -33,22 +31,22 @@ syntax
    • fields (keyword) =
      rates can be calculated for all fields listed in fix_modify AtC fields
    -

    -examples

    +

    +examples

    fix_modify AtC rates add temperature velocity stress
    fix_modify AtC rates delete stress

    -

    -description

    +

    +description

    Requests calculation and ouput of rates (time derivatives) of the fields from the transfer class. For eulerian analysis (see fix_modify AtC atom_element_map ), these rates are the partial time derivatives of the nodal fields, not the full (material) time derivatives.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    No rates are calculated by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_initial.html b/doc/src/USER/atc/man_initial.html index c0a0be3852..41ae06eb8c 100644 --- a/doc/src/USER/atc/man_initial.html +++ b/doc/src/USER/atc/man_initial.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC initial

    -syntax

    +

    fix_modify AtC initial

    +syntax

    fix_modify AtC initial <field> <nodeset> <constant | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <nodeset> = name of set of nodes to apply initial condition
    • <constant | function> = value or name of function followed by its parameters
    -

    -examples

    +

    +examples

    fix_modify atc initial temperature groupNAME 10.

    -

    -description

    +

    +description

    Sets the initial values for the specified field at the specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_atom_integrate.html b/doc/src/USER/atc/man_internal_atom_integrate.html index b15bf71aad..dfa19474e5 100644 --- a/doc/src/USER/atc/man_internal_atom_integrate.html +++ b/doc/src/USER/atc/man_internal_atom_integrate.html @@ -7,30 +7,28 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC internal_atom_integrate

    -syntax

    +

    fix_modify AtC internal_atom_integrate

    +syntax

    fix_modify AtC internal_atom_integrate <on | off> fix_modify AtC internal_atom_integrate on

    -

    -description

    +

    +description

    Has AtC perform time integration for the atoms in the group on which it operates. This does not include boundary atoms.

    -

    -default

    +

    +default

    on for coupling methods, off for post-processors off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_element_set.html b/doc/src/USER/atc/man_internal_element_set.html index 31bee57860..849e8f0671 100644 --- a/doc/src/USER/atc/man_internal_element_set.html +++ b/doc/src/USER/atc/man_internal_element_set.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC internal_element_set

    -syntax

    +

    fix_modify AtC internal_element_set

    +syntax

    fix_modify AtC internal_element_set <element-set-name>

    • <element-set-name> = name of element set defining internal region, or off
    -

    -examples

    +

    +examples

    fix_modify AtC internal_element_set myElementSet fix_modify AtC internal_element_set off

    -

    -description

    +

    +description

    Enables AtC to base the region for internal atoms to be an element set. If no ghost atoms are used, all the AtC atoms must be constrained to remain in this element set by the user, e.g., with walls. If boundary atoms are used in conjunction with Eulerian atom maps AtC will partition all atoms of a boundary or internal type to be of type internal if they are in the internal region or to be of type boundary otherwise.

    -

    -restrictions

    +

    +restrictions

    If boundary atoms are used in conjunction with Eulerian atom maps, the Eulerian reset frequency must be an integer multiple of the Lammps reneighbor frequency

    -

    -related

    +

    +related

    see atom_element_map_type and boundary

    -

    -default

    +

    +default

    off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_internal_quadrature.html b/doc/src/USER/atc/man_internal_quadrature.html index 172187c298..7f10e17076 100644 --- a/doc/src/USER/atc/man_internal_quadrature.html +++ b/doc/src/USER/atc/man_internal_quadrature.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC internal_quadrature

    -syntax

    +

    fix_modify AtC internal_quadrature

    +syntax

    fix_modify atc internal_quadrature <on | off> [region]

    -

    -examples

    +

    +examples

    fix_modify atc internal_quadrature off

    -

    -description

    +

    +description

    Command to use or not use atomic quadrature on internal elements fully filled with atoms. By turning the internal quadrature off these elements do not contribute to the governing PDE and the fields at the internal nodes follow the weighted averages of the atomic data.

    -

    -optional

    +

    +optional

    Optional region tag specifies which finite element nodes will be treated as being within the MD region. This option is only valid with internal_quadrature off.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_kernel_function.html b/doc/src/USER/atc/man_kernel_function.html index 08ec827dec..92db590198 100644 --- a/doc/src/USER/atc/man_kernel_function.html +++ b/doc/src/USER/atc/man_kernel_function.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC kernel

    -syntax

    +

    fix_modify AtC kernel

    +syntax

    fix_modify AtC kernel <type> <parameters>

    • type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, quartic_bar, quartic_cylinder, quartic_sphere
      @@ -40,21 +38,21 @@ syntax quartic_sphere = radius (double)
    -

    -examples

    +

    +examples

    fix_modify AtC kernel cell 1.0 1.0 1.0 fix_modify AtC kernel quartic_sphere 10.0

    -

    -description

    -

    -restrictions

    +

    +description

    +

    +restrictions

    Must be used with the hardy AtC fix
    For bar kernel types, half-width oriented along x-direction
    For cylinder kernel types, cylindrical axis is assumed to be in z-direction
    - ( see fix atc command )

    -

    -related

    -

    -default

    + ( see fix atc command )

    +

    +related

    +

    +default

    No default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_localized_lambda.html b/doc/src/USER/atc/man_localized_lambda.html index 5dadb9d730..fd845d0a71 100644 --- a/doc/src/USER/atc/man_localized_lambda.html +++ b/doc/src/USER/atc/man_localized_lambda.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control localized_lambda

    -syntax

    +

    fix_modify AtC control localized_lambda

    +syntax

    fix_modify AtC control localized_lambda <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control localized_lambda on

    -

    -description

    +

    +description

    Turns on localization algorithms for control algorithms to restrict the influence of FE coupling or boundary conditions to a region near the boundary of the MD region. Control algorithms will not affect atoms in elements not possessing faces on the boundary of the region. Flux-based control is localized via row-sum lumping while quantity control is done by solving a truncated matrix equation.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Default is off.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_lumped_lambda_solve.html b/doc/src/USER/atc/man_lumped_lambda_solve.html index bb3f8cfde8..ade780ddee 100644 --- a/doc/src/USER/atc/man_lumped_lambda_solve.html +++ b/doc/src/USER/atc/man_lumped_lambda_solve.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control lumped_lambda_solve

    -syntax

    +

    fix_modify AtC control lumped_lambda_solve

    +syntax

    fix_modify AtC control lumped_lambda_solve <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control lumped_lambda_solve on

    -

    -description

    +

    +description

    Command to use or not use lumped matrix for lambda solve

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mask_direction.html b/doc/src/USER/atc/man_mask_direction.html index 01ca9d192b..31c18b4f1f 100644 --- a/doc/src/USER/atc/man_mask_direction.html +++ b/doc/src/USER/atc/man_mask_direction.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC control mask_direction

    -syntax

    +

    fix_modify AtC control mask_direction

    +syntax

    fix_modify AtC control mask_direction <direction> <on|off>

    -

    -examples

    +

    +examples

    fix_modify atc control mask_direction 0 on

    -

    -description

    +

    +description

    Command to mask out certain dimensions from the atomic regulator

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mass_matrix.html b/doc/src/USER/atc/man_mass_matrix.html index 5f543fc20c..140b745f09 100644 --- a/doc/src/USER/atc/man_mass_matrix.html +++ b/doc/src/USER/atc/man_mass_matrix.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mass_matrix

    -syntax

    +

    fix_modify AtC mass_matrix

    +syntax

    fix_modify AtC mass_matrix <fe | md_fe>

    • <fe | md_fe> = activiate/deactiviate using the FE mass matrix in the MD region
    -

    -examples

    +

    +examples

    fix_modify atc mass_matrix fe

    -

    -description

    +

    +description

    Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency.

    -

    -restrictions

    +

    +restrictions

    Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Default is off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_material.html b/doc/src/USER/atc/man_material.html index 9867e90f77..c31ab4938d 100644 --- a/doc/src/USER/atc/man_material.html +++ b/doc/src/USER/atc/man_material.html @@ -7,39 +7,37 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC material

    -syntax

    +

    fix_modify AtC material

    +syntax

    fix_modify AtC material [elementset_name] [material_id]

    -

    -examples

    +

    +examples

    fix_modify AtC material gap_region 2

    -

    -description

    +

    +description

    Sets the material model in elementset_name to be of type material_id.

    -

    -restrictions

    +

    +restrictions

    The element set must already be created and the material must be specified in the material file given the the atc fix on construction

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    All elements default to the first material in the material file.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_add_to_nodeset.html b/doc/src/USER/atc/man_mesh_add_to_nodeset.html index cf5ad52f60..25a5c2cdae 100644 --- a/doc/src/USER/atc/man_mesh_add_to_nodeset.html +++ b/doc/src/USER/atc/man_mesh_add_to_nodeset.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh add_to_nodeset

    -syntax

    +

    fix_modify AtC mesh add_to_nodeset

    +syntax

    fix_modify AtC mesh add_to_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id of FE nodeset to be added to
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains the desired nodes to be added
    -

    -examples

    +

    +examples

    fix_modify AtC mesh add_to_nodeset lbc -11.9 -11 -12 12 -12 12

    -

    -description

    +

    +description

    Command to add nodes to an already existing FE nodeset.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create.html b/doc/src/USER/atc/man_mesh_create.html index efaf7f4307..a7ee112614 100644 --- a/doc/src/USER/atc/man_mesh_create.html +++ b/doc/src/USER/atc/man_mesh_create.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create

    -syntax

    +

    fix_modify AtC mesh create

    +syntax

    fix_modify AtC mesh create <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>

      @@ -32,21 +30,21 @@ syntax
    • region-id = id of region that is to be meshed
    • f p p = periodicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create 10 1 1 feRegion p p p

    -

    -description

    +

    +description

    Creates a uniform mesh in a rectangular region

    -

    -restrictions

    +

    +restrictions

    Creates only uniform rectangular grids in a rectangular region

    -

    -related

    +

    +related

    fix_modify AtC mesh quadrature

    -

    -default

    +

    +default

    When created, mesh defaults to gauss2 (2-point Gaussian) quadrature. Use "mesh quadrature" command to change quadrature style.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_elementset.html b/doc/src/USER/atc/man_mesh_create_elementset.html index 51bdae4faa..2ac383a974 100644 --- a/doc/src/USER/atc/man_mesh_create_elementset.html +++ b/doc/src/USER/atc/man_mesh_create_elementset.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_elementset

    -syntax

    +

    fix_modify AtC mesh create_elementset

    +syntax

    fix_modify AtC create_elementset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id to assign to the collection of FE element
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains only the desired elements
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_elementset middle -4.1 4.1 -100 100 -100 1100

    -

    -description

    +

    +description

    Command to assign an id to a set of FE elements to be used subsequently in defining material and mesh-based operations.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_faceset_box.html b/doc/src/USER/atc/man_mesh_create_faceset_box.html index 163a6b442c..e62a827a78 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_box.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_box.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_faceset box

    -syntax

    +

    fix_modify AtC mesh create_faceset box

    +syntax

    fix_modify AtC mesh create_faceset <id> box <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> <in|out> [units]

    • <id> = id to assign to the collection of FE faces
      • @@ -32,19 +30,19 @@ syntax
    • <in|out> = "in" gives inner faces to the box, "out" gives the outer faces to the box
    • units = option to specify real as opposed to lattice units
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 out

    -

    -description

    +

    +description

    Command to assign an id to a set of FE faces.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    The default options are units = lattice and the use of outer faces

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_faceset_plane.html b/doc/src/USER/atc/man_mesh_create_faceset_plane.html index 3ca1108d1a..b1969cb79d 100644 --- a/doc/src/USER/atc/man_mesh_create_faceset_plane.html +++ b/doc/src/USER/atc/man_mesh_create_faceset_plane.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_faceset plane

    -syntax

    +

    fix_modify AtC mesh create_faceset plane

    +syntax

    fix_modify AtC mesh create_faceset <id> plane <x|y|z> <val1> <x|y|z> <lval2> <uval2> [units]

    • <id> = id to assign to the collection of FE faces
      • @@ -32,19 +30,19 @@ syntax
    • <val1>,<lval2>,<uval2> = plane is specified as the x|y|z=val1 plane bounded by the segments x|y|z = [lval2,uval2]
    • units = option to specify real as opposed to lattice units
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_faceset xyplane plane y 0 x -4 0

    -

    -description

    +

    +description

    Command to assign an id to a set of FE faces.

    -

    -restrictions

    +

    +restrictions

    Only viable for rectangular grids.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    The default option is units = lattice.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_create_nodeset.html b/doc/src/USER/atc/man_mesh_create_nodeset.html index 9d5d155654..39bfffd119 100644 --- a/doc/src/USER/atc/man_mesh_create_nodeset.html +++ b/doc/src/USER/atc/man_mesh_create_nodeset.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh create_nodeset

    -syntax

    +

    fix_modify AtC mesh create_nodeset

    +syntax

    fix_modify AtC mesh create_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>

    • <id> = id to assign to the collection of FE nodes
    • <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> = coordinates of the bounding box that contains only the desired nodes
    -

    -examples

    +

    +examples

    fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12

    -

    -description

    +

    +description

    Command to assign an id to a set of FE nodes to be used subsequently in defining boundary conditions.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Coordinates are assumed to be in lattice units.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_delete_elements.html b/doc/src/USER/atc/man_mesh_delete_elements.html index cc269c8e65..60a2fe59a1 100644 --- a/doc/src/USER/atc/man_mesh_delete_elements.html +++ b/doc/src/USER/atc/man_mesh_delete_elements.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh delete_elements

    -syntax

    +

    fix_modify AtC mesh delete_elements

    +syntax

    fix_modify AtC mesh delete_elements <element_set>

    • <element_set> = name of an element set
    -

    -examples

    +

    +examples

    fix_modify AtC delete_elements gap

    -

    -description

    +

    +description

    Deletes a group of elements from the mesh.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html index 45d03fc986..d05429ebab 100644 --- a/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html +++ b/doc/src/USER/atc/man_mesh_nodeset_to_elementset.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh nodeset_to_elementset

    -syntax

    +

    fix_modify AtC mesh nodeset_to_elementset

    +syntax

    fix_modify AtC nodeset_to_elementset <nodeset_id> <elementset_id> <max/min>

    • <nodeset_id> = id of desired nodeset from which to create elementset
    • <elementset_id> = id to assign to the collection of FE element
    • <max/min> = flag to choose either the maximal or minimal elementset
    -

    -examples

    +

    +examples

    fix_modify AtC mesh nodeset_to_elementset myNodeset myElementset min

    -

    -description

    +

    +description

    Command to create an elementset from an existing nodeset. Either the minimal element set of elements with all nodes in the set, or maximal element set with all elements with at least one node in the set, can be created

    -

    -restrictions

    +

    +restrictions

    None.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Unless specified, the maximal element set is created

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_output.html b/doc/src/USER/atc/man_mesh_output.html index be1b4c194f..f768a29c41 100644 --- a/doc/src/USER/atc/man_mesh_output.html +++ b/doc/src/USER/atc/man_mesh_output.html @@ -7,39 +7,37 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh output

    -syntax

    +

    fix_modify AtC mesh output

    +syntax

    fix_modify AtC mesh output <file_prefix>

    -

    -examples

    +

    +examples

    fix_modify AtC mesh output meshData

    -

    -description

    +

    +description

    Command to output mesh and associated data: nodesets, facesets, and elementsets. This data is only output once upon initialization since currently the mesh is static. Creates (binary, "gold" format) Ensight output of mesh data.

    -

    -restrictions

    +

    +restrictions

    none

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_quadrature.html b/doc/src/USER/atc/man_mesh_quadrature.html index d5291d99db..46487fdce7 100644 --- a/doc/src/USER/atc/man_mesh_quadrature.html +++ b/doc/src/USER/atc/man_mesh_quadrature.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh quadrature

    -syntax

    +

    fix_modify AtC mesh quadrature

    +syntax

    fix_modify AtC mesh quadrature <quad>

    • quad = one of <nodal|gauss1|gauss2|gauss3|face> --- when a mesh is created it defaults to gauss2, use this call to change it after the fact
    -

    -examples

    +

    +examples

    fix_modify AtC mesh quadrature face

    -

    -description

    +

    +description

    (Re-)assigns the quadrature style for the existing mesh.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    fix_modify AtC mesh create

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_read.html b/doc/src/USER/atc/man_mesh_read.html index a497a2ed04..e0571ccf88 100644 --- a/doc/src/USER/atc/man_mesh_read.html +++ b/doc/src/USER/atc/man_mesh_read.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh read

    -syntax

    +

    fix_modify AtC mesh read

    +syntax

    fix_modify AtC mesh read <filename> <f|p> <f|p> <f|p>

    • filename = name of file containing mesh to be read
    • f p p = periodicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC mesh read myComponent.mesh p p p
    fix_modify AtC mesh read myOtherComponent.exo

    -

    -description

    +

    +description

    Reads a mesh from a text or exodus file, and assigns periodic boundary conditions if needed.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    periodicity flags are false by default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_mesh_write.html b/doc/src/USER/atc/man_mesh_write.html index 21754a1e68..756cf49922 100644 --- a/doc/src/USER/atc/man_mesh_write.html +++ b/doc/src/USER/atc/man_mesh_write.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC mesh write

    -syntax

    +

    fix_modify AtC mesh write

    +syntax

    fix_modify AtC mesh write <filename>

    • filename = name of file to write mesh
    -

    -examples

    +

    +examples

    fix_modify AtC mesh write myMesh.mesh

    -

    -description

    +

    +description

    Writes a mesh to a text file.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_momentum_time_integration.html b/doc/src/USER/atc/man_momentum_time_integration.html index 3b987f70ef..60fbfcd888 100644 --- a/doc/src/USER/atc/man_momentum_time_integration.html +++ b/doc/src/USER/atc/man_momentum_time_integration.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC time_integration (momentum)

    -syntax

    +

    fix_modify AtC time_integration (momentum)

    +syntax

    fix_modify AtC time_integration <descriptor>

      @@ -33,24 +31,24 @@ syntax

    various time integration methods for the finite elements

    -

    -description

    +

    +description

    verlet - atomic velocity update with 2nd order Verlet, nodal temperature update with 2nd order Verlet, kinetostats based on controlling force
    fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal momentum update, 2nd order Verlet for continuum and exact 2nd order Verlet for atomic contributions, kinetostats based on controlling discrete momentum changes
    gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, kinetostats based on controlling power

    -

    -examples

    +

    +examples

    fix_modify atc time_integration verlet
    fix_modify atc time_integration fractional_step

    -

    -description

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +description

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output.html b/doc/src/USER/atc/man_output.html index 3129ff30c9..aec1d5d55a 100644 --- a/doc/src/USER/atc/man_output.html +++ b/doc/src/USER/atc/man_output.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC output

    -syntax

    +

    fix_modify AtC output

    +syntax

    fix_modify AtC output <filename_prefix> <frequency> [text | full_text | binary | vector_components | tensor_components ] fix_modify AtC output index [step | time ]

    • filename_prefix (string) = prefix for data files
      • @@ -37,23 +35,23 @@ syntax tensor_components = outputs tensor as scalar components (use this for Paraview)
    -

    -examples

    +

    +examples

    fix_modify AtC output heatFE 100
    fix_modify AtC output hardyFE 1 text tensor_components
    fix_modify AtC output hardyFE 10 text binary tensor_components
    fix_modify AtC output index step

    -

    -description

    +

    +description

    Creates text and/or binary (Ensight, "gold" format) output of nodal/mesh data which is transfer/physics specific. Output indexed by step or time is possible.

    -

    -restrictions

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +restrictions

    +

    +related

    +

    see fix atc command

    +

    +default

    no default format output indexed by time

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output_elementset.html b/doc/src/USER/atc/man_output_elementset.html index be259388ba..54079027c5 100644 --- a/doc/src/USER/atc/man_output_elementset.html +++ b/doc/src/USER/atc/man_output_elementset.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC output elementset

    -syntax

    +

    fix_modify AtC output elementset

    +syntax

    fix_modify AtC output volume_integral <eset_name> <field> {`

    • set_name (string) = name of elementset to be integrated over
    • fieldname (string) = name of field to integrate csum = creates nodal sum over nodes in specified nodeset
    -

    -examples

    +

    +examples

    fix_modify AtC output eset1 mass_density

    -

    -description

    +

    +description

    Performs volume integration of specified field over elementset and outputs resulting variable values to GLOBALS file.

    -

    -restrictions

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +restrictions

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_output_nodeset.html b/doc/src/USER/atc/man_output_nodeset.html index db76c8008e..2fc6e02681 100644 --- a/doc/src/USER/atc/man_output_nodeset.html +++ b/doc/src/USER/atc/man_output_nodeset.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC output nodeset

    -syntax

    +

    fix_modify AtC output nodeset

    +syntax

    fix_modify AtC output nodeset <nodeset_name> <operation>

    • nodeset_name (string) = name of nodeset to be operated on
      • @@ -32,20 +30,20 @@ syntax sum = creates nodal sum over nodes in specified nodeset
    -

    -examples

    +

    +examples

    fix_modify AtC output nodeset nset1 sum

    -

    -description

    +

    +description

    Performs operation over the nodes belonging to specified nodeset and outputs resulting variable values to GLOBALS file.

    -

    -restrictions

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +restrictions

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_pair_interactions.html b/doc/src/USER/atc/man_pair_interactions.html index d46dcb1234..2cb2cb6113 100644 --- a/doc/src/USER/atc/man_pair_interactions.html +++ b/doc/src/USER/atc/man_pair_interactions.html @@ -7,40 +7,38 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC pair_interactions/bond_interactions

    -syntax

    +

    fix_modify AtC pair_interactions/bond_interactions

    +syntax

    fix_modify AtC pair_interactions <on|off>
    fix_modify AtC bond_interactions <on|off>

    -

    -examples

    +

    +examples

    fix_modify AtC bond_interactions on

    -

    -description

    +

    +description

    include bonds and/or pairs in the stress and heat flux computations

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    pair interactions: on, bond interactions: off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_poisson_solver.html b/doc/src/USER/atc/man_poisson_solver.html index d69d74db1a..b6fabbb27c 100644 --- a/doc/src/USER/atc/man_poisson_solver.html +++ b/doc/src/USER/atc/man_poisson_solver.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC poisson_solver

    -syntax

    +

    fix_modify AtC poisson_solver

    +syntax

    fix_modify AtC poisson_solver mesh create <nx> <ny> <nz> <region-id> <f|p> <f|p> <f|p>

    • nx ny nz = number of elements in x, y, z
    • region-id = id of region that is to be meshed
    • f p p = perioidicity flags for x, y, z
    -

    -examples

    +

    +examples

    fix_modify AtC poisson_solver mesh create 10 1 1 feRegion p p p

    -

    -description

    +

    +description

    Creates a uniform mesh in a rectangular region

    -

    -restrictions

    +

    +restrictions

    creates only uniform rectangular grids in a rectangular region

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_read_restart.html b/doc/src/USER/atc/man_read_restart.html index 96168fccc7..5fc21282f6 100644 --- a/doc/src/USER/atc/man_read_restart.html +++ b/doc/src/USER/atc/man_read_restart.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC read_restart

    -syntax

    +

    fix_modify AtC read_restart

    +syntax

    fix_modify AtC read_restart [file_name]

    -

    -examples

    +

    +examples

    fix_modify AtC read_restart ATC_state

    -

    -description

    +

    +description

    Reads the current state of the fields from a named text-based restart file.

    -

    -restrictions

    +

    +restrictions

    The restart file only contains fields and their time derivatives. The reference positions of the atoms and the commands that initialize the fix are not saved e.g. an identical mesh containing the same atoms will have to be recreated.

    -

    -related

    +

    +related

    see write_restart fix_modify AtC write_restart

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_molecule.html b/doc/src/USER/atc/man_remove_molecule.html index 054291efda..e6ad418de6 100644 --- a/doc/src/USER/atc/man_remove_molecule.html +++ b/doc/src/USER/atc/man_remove_molecule.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC remove_molecule

    -syntax

    +

    fix_modify AtC remove_molecule

    +syntax

    fix_modify_AtC remove_molecule <TAG>

    • <TAG> = tag for tracking a molecule type
    -

    -examples

    +

    +examples

    fix_modify AtC remove_molecule water

    -

    -description

    +

    +description

    Removes tag designated for tracking a specified set of molecules.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    No defaults for this command.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_source.html b/doc/src/USER/atc/man_remove_source.html index d1d249eb76..acea7a5607 100644 --- a/doc/src/USER/atc/man_remove_source.html +++ b/doc/src/USER/atc/man_remove_source.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC remove_source

    -syntax

    +

    fix_modify AtC remove_source

    +syntax

    fix_modify AtC remove_source <field> <element_set>

    • <field> = field name valid for type of physics
    • <element_set> = name of set of elements
    -

    -examples

    +

    +examples

    fix_modify atc remove_source temperature groupNAME

    -

    -description

    +

    +description

    Remove a domain source.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in element_set name

    -

    -related

    +

    +related

    see fix_modify AtC source

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_remove_species.html b/doc/src/USER/atc/man_remove_species.html index ba94a52658..561364518f 100644 --- a/doc/src/USER/atc/man_remove_species.html +++ b/doc/src/USER/atc/man_remove_species.html @@ -7,44 +7,42 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC remove_species

    -syntax

    +

    fix_modify AtC remove_species

    +syntax

    fix_modify_AtC delete_species <TAG>

    • <TAG> = tag for tracking a species
    -

    -examples

    +

    +examples

    fix_modify AtC remove_species gold

    -

    -description

    +

    +description

    Removes tag designated for tracking a specified species.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    No defaults for this command.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_reset_atomic_reference_positions.html b/doc/src/USER/atc/man_reset_atomic_reference_positions.html index cb82f61bbb..88e6748001 100644 --- a/doc/src/USER/atc/man_reset_atomic_reference_positions.html +++ b/doc/src/USER/atc/man_reset_atomic_reference_positions.html @@ -7,39 +7,37 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC reset_atomic_reference_positions

    -syntax

    +

    fix_modify AtC reset_atomic_reference_positions

    +syntax

    fix_modify AtC reset_atomic_reference_positions

    -

    -examples

    +

    +examples

    fix_modify atc reset_atomic_reference_positions

    -

    -description

    +

    +description

    Resets the atomic positions ATC uses to perform point to field operations. In can be used to use perfect lattice sites in ATC but a thermalized or deformed lattice in LAMMPS.

    -

    -restrictions

    +

    +restrictions

    -

    -related

    +

    +related

    -

    -default

    +

    +default

    Default is off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_reset_time.html b/doc/src/USER/atc/man_reset_time.html index 35d75ccb97..a6429bf6d6 100644 --- a/doc/src/USER/atc/man_reset_time.html +++ b/doc/src/USER/atc/man_reset_time.html @@ -7,55 +7,53 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC reset_time

    -syntax

    +

    fix_modify AtC reset_time

    +syntax

    fix_modify AtC reset_time

    -

    -examples

    +

    +examples

    fix_modify atc reset_time 0.0

    -

    -description

    +

    +description

    Resets the simulation time counter.

    -

    -restrictions

    -

    -related

    -

    -default

    -

    -syntax

    +

    +restrictions

    +

    +related

    +

    +default

    +

    +syntax

    fix_modify AtC kernel_bandwidth

    -

    -examples

    +

    +examples

    fix_modify atc reset_time 8

    -

    -description

    +

    +description

    Sets a maximum parallel bandwidth for the kernel functions during parallel communication. If the command is not issued, the default will be to assume the bandwidth of the kernel matrix corresponds to the number of sampling locations.

    -

    -restrictions

    +

    +restrictions

    Only is used if kernel functions are being used.

    -

    -related

    -

    -default

    +

    +related

    +

    +default

    Number of sample locations.

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_sample_frequency.html b/doc/src/USER/atc/man_sample_frequency.html index 13f468b222..4e48c4bb29 100644 --- a/doc/src/USER/atc/man_sample_frequency.html +++ b/doc/src/USER/atc/man_sample_frequency.html @@ -7,42 +7,40 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC sample_frequency

    -syntax

    +

    fix_modify AtC sample_frequency

    +syntax

    fix_modify AtC sample_frequency [freq]

    • freq (int) : frequency to sample field in number of steps
    -

    -examples

    +

    +examples

    fix_modify AtC sample_frequency 10

    -

    -description

    +

    +description

    Specifies a frequency at which fields are computed for the case where time filters are being applied.

    -

    -restrictions

    -

    Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

    -

    -related

    +

    +restrictions

    +

    Must be used with the hardy/field AtC fix ( see fix atc command ) and is only relevant when time filters are being used.

    +

    +related

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_set.html b/doc/src/USER/atc/man_set.html index d104e535b6..cf775c9b36 100644 --- a/doc/src/USER/atc/man_set.html +++ b/doc/src/USER/atc/man_set.html @@ -7,46 +7,44 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC set

    -syntax

    +

    fix_modify AtC set

    +syntax

    fix_modify AtC set reference_potential_energy <value_or_filename(optional)>

    • value (double) : optional user specified zero point for PE in native LAMMPS energy units
    • filename (string) : optional user specified string for file of nodal PE values to be read-in
    -

    -examples

    +

    +examples

    fix_modify AtC set reference_potential_energy
    fix_modify AtC set reference_potential_energy -0.05
    fix_modify AtC set reference_potential_energy myPEvalues

    -

    -description

    +

    +description

    Used to set various quantities for the post-processing algorithms. It sets the zero point for the potential energy density using the value provided for all nodes, or from the current configuration of the lattice if no value is provided, or values provided within the specified filename.

    -

    -restrictions

    -

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    -

    -related

    -

    -default

    +

    +restrictions

    +

    Must be used with the hardy/field type of AtC fix ( see fix atc command )

    +

    +related

    +

    +default

    Defaults to lammps zero point i.e. isolated atoms

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_source.html b/doc/src/USER/atc/man_source.html index 833b2a866f..c7239f2c41 100644 --- a/doc/src/USER/atc/man_source.html +++ b/doc/src/USER/atc/man_source.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC source

    -syntax

    +

    fix_modify AtC source

    +syntax

    fix_modify AtC source <field> <element_set> <value | function>

    • <field> = field name valid for type of physics
    • <element_set> = name of set of elements
    -

    -examples

    +

    +examples

    fix_modify atc source temperature middle temporal_ramp 10. 0.

    -

    -description

    +

    +description

    Add domain sources to the mesh. The units are consistent with LAMMPS's units for mass, length and time and are defined by the PDE being solved, e.g. for thermal transfer the balance equation is for energy and source is energy per time.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in element_set name

    -

    -related

    +

    +related

    see fix_modify AtC remove_source

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_source_integration.html b/doc/src/USER/atc/man_source_integration.html index 70f62d2e57..3f43340af8 100644 --- a/doc/src/USER/atc/man_source_integration.html +++ b/doc/src/USER/atc/man_source_integration.html @@ -7,36 +7,34 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC source_integration

    -syntax

    +

    fix_modify AtC source_integration

    +syntax

    fix_modify AtC source_integration < fe | atom>

    -

    -examples

    +

    +examples

    fix_modify atc source_integration atom

    -

    -description

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +description

    +

    +restrictions

    +

    +related

    +

    +default

    Default is fe

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_temperature_definition.html b/doc/src/USER/atc/man_temperature_definition.html index f4fb21471c..a07ba29cab 100644 --- a/doc/src/USER/atc/man_temperature_definition.html +++ b/doc/src/USER/atc/man_temperature_definition.html @@ -7,37 +7,35 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC temperature_definition

    -syntax

    +

    fix_modify AtC temperature_definition

    +syntax

    fix_modify AtC temperature_definition <kinetic|total>

    -

    -examples

    +

    +examples

    fix_modify atc temperature_definition kinetic

    -

    -description

    +

    +description

    Change the definition for the atomic temperature used to create the finite element temperature. The kinetic option is based only on the kinetic energy of the atoms while the total option uses the total energy (kinetic + potential) of an atom.

    -

    -restrictions

    +

    +restrictions

    This command is only valid when using thermal coupling. Also, while not a formal restriction, the user should ensure that associating a potential energy with each atom makes physical sense for the total option to be meaningful.

    -

    -default

    +

    +default

    kinetic

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_thermal_time_integration.html b/doc/src/USER/atc/man_thermal_time_integration.html index c2f636134f..fe293138be 100644 --- a/doc/src/USER/atc/man_thermal_time_integration.html +++ b/doc/src/USER/atc/man_thermal_time_integration.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC time_integration (thermal)

    -syntax

    +

    fix_modify AtC time_integration (thermal)

    +syntax

    fix_modify AtC time_integration <descriptor>

      @@ -33,23 +31,23 @@ syntax

    various time integration methods for the finite elements

    -

    -description

    +

    +description

    gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, thermostats based on controlling power
    fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal temperature update, 3/4 Gear for continuum and 2 Verlet for atomic contributions, thermostats based on controlling discrete energy changes

    -

    -examples

    +

    +examples

    fix_modify atc time_integration gear
    fix_modify atc time_integration fractional_step

    -

    -description

    -

    -related

    -

    see fix atc command

    -

    -default

    +

    +description

    +

    +related

    +

    see fix atc command

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_time_filter.html b/doc/src/USER/atc/man_time_filter.html index ec70fed871..732eaa3a36 100644 --- a/doc/src/USER/atc/man_time_filter.html +++ b/doc/src/USER/atc/man_time_filter.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC filter

    -syntax

    +

    fix_modify AtC filter

    +syntax

    fix_modify AtC filter <on | off | equilibrate>

      @@ -32,22 +30,22 @@ syntax
    • equilibrate = runs dynamics without filtering but initializes filtered quantities
    -

    -examples

    +

    +examples

    fix_modify atc transfer filter on

    -

    -description

    +

    +description

    Filters the MD dynamics to construct a more appropriate continuous field. Equilibrating first filters the time derivatives without changing the dynamics to provide a better initial condition to the filtered dynamics

    -

    -restrictions

    +

    +restrictions

    only for be used with specific transfers: thermal, two_temperature

    -

    -related

    +

    +related

    fix_modify AtC filter scale
    fix_modify AtC equilibrium_start

    -

    -default

    +

    +default

    off

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_track_displacement.html b/doc/src/USER/atc/man_track_displacement.html index 8f729cffe3..f5410816d7 100644 --- a/doc/src/USER/atc/man_track_displacement.html +++ b/doc/src/USER/atc/man_track_displacement.html @@ -7,38 +7,36 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC track_displacement

    -syntax

    +

    fix_modify AtC track_displacement

    +syntax

    fix_modify AtC track_displacement <on/off>

    -

    -examples

    +

    +examples

    fix_modify atc track_displacement on

    -

    -description

    +

    +description

    Determines whether displacement is tracked or not. For solids problems this is a useful quantity, but for fluids it is not relevant.

    -

    -restrictions

    +

    +restrictions

    Some constitutive models require the displacement field

    -

    -default

    +

    +default

    on

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_unfix_flux.html b/doc/src/USER/atc/man_unfix_flux.html index b2a19a7fd0..95e1f4be5a 100644 --- a/doc/src/USER/atc/man_unfix_flux.html +++ b/doc/src/USER/atc/man_unfix_flux.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC unfix_flux

    -syntax

    +

    fix_modify AtC unfix_flux

    +syntax

    fix_modify AtC fix_flux <field> <face_set> <value | function>

    • <field> = field name valid for type of physics, temperature | electron_temperature
    • <face_set> = name of set of element faces
    -

    -examples

    +

    +examples

    fix_modify atc unfix_flux temperature faceSet

    -

    -description

    +

    +description

    Command for removing prescribed normal fluxes e.g. heat_flux, stress.

    -

    -restrictions

    -

    -related

    +

    +restrictions

    +

    +related

    see fix_modify AtC unfix_flux

    -

    -default

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_unfix_nodes.html b/doc/src/USER/atc/man_unfix_nodes.html index 498d549f9e..78495c928a 100644 --- a/doc/src/USER/atc/man_unfix_nodes.html +++ b/doc/src/USER/atc/man_unfix_nodes.html @@ -7,43 +7,41 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC unfix

    -syntax

    +

    fix_modify AtC unfix

    +syntax

    fix_modify AtC unfix <field> <nodeset>

    • <field> = field name valid for type of physics
    • <nodeset> = name of set of nodes
    -

    -examples

    +

    +examples

    fix_modify AtC unfix temperature groupNAME

    -

    -description

    +

    +description

    Removes constraint on field values for specified nodes.

    -

    -restrictions

    +

    +restrictions

    keyword 'all' reserved in nodeset name

    -

    -related

    +

    +related

    see fix_modify AtC fix

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_write_atom_weights.html b/doc/src/USER/atc/man_write_atom_weights.html index 939506a28e..8a0e5b62a8 100644 --- a/doc/src/USER/atc/man_write_atom_weights.html +++ b/doc/src/USER/atc/man_write_atom_weights.html @@ -7,24 +7,22 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC write_atom_weights

    -syntax

    +

    fix_modify AtC write_atom_weights

    +syntax

    fix_modify AtC write_atom_weights <filename> <frequency>

    • <filename> = name of file that atomic weights are written to
      @@ -32,19 +30,19 @@ syntax
    • <frequency> = how often writes will occur
    -

    -examples

    +

    +examples

    fix_modify atc write_atom_weights atm_wt_file.txt 10

    -

    -description

    +

    +description

    Command for writing the values of atomic weights to a specified file.

    -

    -restrictions

    -

    -related

    -

    -default

    +

    +restrictions

    +

    +related

    +

    +default

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/USER/atc/man_write_restart.html b/doc/src/USER/atc/man_write_restart.html index 6ea350d5e8..6dca57673b 100644 --- a/doc/src/USER/atc/man_write_restart.html +++ b/doc/src/USER/atc/man_write_restart.html @@ -7,41 +7,39 @@ +
    + LAMMPS Website     + LAMMPS Manual     + USER-AtC Manual     + Commands +
    + +
    + + -
    -

    fix_modify AtC write_restart

    -syntax

    +

    fix_modify AtC write_restart

    +syntax

    fix_modify AtC write_restart [file_name]

    -

    -examples

    +

    +examples

    fix_modify AtC write_restart restart.mydata

    -

    -description

    +

    +description

    Dumps the current state of the fields to a named text-based restart file. This done when the command is invoked and not repeated, unlike the similar lammps command.

    -

    -restrictions

    +

    +restrictions

    The restart file only contains fields and their time derivatives. The reference positions of the atoms and the commands that initialize the fix are not saved e.g. an identical mesh containing the same atoms will have to be recreated.

    -

    -related

    +

    +related

    see read_restart fix_modify AtC read_restart

    -

    -default

    +

    +default

    none

    Generated on 21 Aug 2013 for ATC by  diff --git a/doc/src/accelerate_gpu.txt b/doc/src/accelerate_gpu.txt index 68e9fa477a..816a31c788 100644 --- a/doc/src/accelerate_gpu.txt +++ b/doc/src/accelerate_gpu.txt @@ -62,7 +62,7 @@ respectively to your input script. [Required hardware/software:] To use this package, you currently need to have an NVIDIA GPU and -install the NVIDIA Cuda software on your system: +install the NVIDIA CUDA software on your system: Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/0/information Go to http://www.nvidia.com/object/cuda_get.html @@ -74,13 +74,8 @@ Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) t This requires two steps (a,b): build the GPU library, then build LAMMPS with the GPU package. -You can do both these steps in one line, using the src/Make.py script, -described in "Section 4"_Section_packages.html of the manual. -Type "Make.py -h" for help. If run from the src directory, this -command will create src/lmp_gpu using src/MAKE/Makefile.mpi as the -starting Makefile.machine: - -Make.py -p gpu -gpu mode=single arch=31 -o gpu -a lib-gpu file mpi :pre +You can do both these steps in one line as described in +"Section 4"_Section_packages.html of the manual. Or you can follow these two (a,b) steps: @@ -90,7 +85,7 @@ The GPU library is in lammps/lib/gpu. Select a Makefile.machine (in lib/gpu) appropriate for your system. You should pay special attention to 3 settings in this makefile. -CUDA_HOME = needs to be where NVIDIA Cuda software is installed on your system +CUDA_HOME = needs to be where NVIDIA CUDA software is installed on your system CUDA_ARCH = needs to be appropriate to your GPUs CUDA_PREC = precision (double, mixed, single) you desire :ul diff --git a/doc/src/accelerate_intel.txt b/doc/src/accelerate_intel.txt index 74ae9d9a42..71f5185b15 100644 --- a/doc/src/accelerate_intel.txt +++ b/doc/src/accelerate_intel.txt @@ -25,12 +25,14 @@ LAMMPS to run on the CPU cores and coprocessor cores simultaneously. [Currently Available USER-INTEL Styles:] Angle Styles: charmm, harmonic :ulb,l -Bond Styles: fene, harmonic :l +Bond Styles: fene, fourier, harmonic :l Dihedral Styles: charmm, harmonic, opls :l -Fixes: nve, npt, nvt, nvt/sllod :l +Fixes: nve, npt, nvt, nvt/sllod, nve/asphere :l Improper Styles: cvff, harmonic :l -Pair Styles: buck/coul/cut, buck/coul/long, buck, eam, gayberne, -charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, sw, tersoff :l +Pair Styles: airebo, airebo/morse, buck/coul/cut, buck/coul/long, +buck, dpd, eam, eam/alloy, eam/fs, gayberne, lj/charmm/coul/charmm, +lj/charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, +rebo, sw, tersoff :l K-Space Styles: pppm, pppm/disp :l :ule @@ -52,11 +54,12 @@ warmup run (for use with offload benchmarks). :c,image(JPG/user_intel.png) Results are speedups obtained on Intel Xeon E5-2697v4 processors -(code-named Broadwell) and Intel Xeon Phi 7250 processors -(code-named Knights Landing) with "June 2017" LAMMPS built with -Intel Parallel Studio 2017 update 2. Results are with 1 MPI task -per physical core. See {src/USER-INTEL/TEST/README} for the raw -simulation rates and instructions to reproduce. +(code-named Broadwell), Intel Xeon Phi 7250 processors (code-named +Knights Landing), and Intel Xeon Gold 6148 processors (code-named +Skylake) with "June 2017" LAMMPS built with Intel Parallel Studio +2017 update 2. Results are with 1 MPI task per physical core. See +{src/USER-INTEL/TEST/README} for the raw simulation rates and +instructions to reproduce. :line @@ -75,11 +78,16 @@ order of operations compared to LAMMPS without acceleration: Neighbor lists can be created in a different order :ulb,l Bins used for sorting atoms can be oriented differently :l The default stencil order for PPPM is 7. By default, LAMMPS will -calculate other PPPM parameters to fit the desired acuracy with +calculate other PPPM parameters to fit the desired accuracy with this order :l The {newton} setting applies to all atoms, not just atoms shared between MPI tasks :l Vectorization can change the order for adding pairwise forces :l +When using the -DLMP_USE_MKL_RNG define (all included intel optimized +makefiles do) at build time, the random number generator for +dissipative particle dynamics (pair style dpd/intel) uses the Mersenne +Twister generator included in the Intel MKL library (that should be +more robust than the default Masaglia random number generator) :l :ule The precision mode (described below) used with the USER-INTEL @@ -106,7 +114,7 @@ $t should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi :l For some of the simple 2-body potentials without long-range electrostatics, performance and scalability can be better with the "newton off" setting added to the input script :l -For simulations on higher node counts, add "processors * * * grid +For simulations on higher node counts, add "processors * * * grid numa" to the beginning of the input script for better scalability :l If using {kspace_style pppm} in the input script, add "kspace_modify diff ad" for better performance :l @@ -117,8 +125,8 @@ For Intel Xeon Phi CPUs: Runs should be performed using MCDRAM. :ulb,l :ule -For simulations using {kspace_style pppm} on Intel CPUs -supporting AVX-512: +For simulations using {kspace_style pppm} on Intel CPUs supporting +AVX-512: Add "kspace_modify diff ad" to the input script :ulb,l The command-line option should be changed to @@ -225,11 +233,9 @@ source /opt/intel/parallel_studio_xe_2016.3.067/psxevars.sh # or psxevars.csh for C-shell make intel_cpu_intelmpi :pre -Alternatively, the build can be accomplished with the src/Make.py -script, described in "Section 4"_Section_packages.html of the -manual. Type "Make.py -h" for help. For an example: - -Make.py -v -p intel omp -intel cpu -a file intel_cpu_intelmpi :pre +Alternatively this can be done as a single command with +suitable make command invocations. This is discussed in "Section +4"_Section_packages.html of the manual. Note that if you build with support for a Phi coprocessor, the same binary can be used on nodes with or without coprocessors installed. @@ -237,15 +243,17 @@ However, if you do not have coprocessors on your system, building without offload support will produce a smaller binary. The general requirements for Makefiles with the USER-INTEL package -are as follows. "-DLAMMPS_MEMALIGN=64" is required for CCFLAGS. When -using Intel compilers, "-restrict" is required and "-qopenmp" is -highly recommended for CCFLAGS and LINKFLAGS. LIB should include -"-ltbbmalloc". For builds supporting offload, "-DLMP_INTEL_OFFLOAD" -is required for CCFLAGS and "-qoffload" is required for LINKFLAGS. -Other recommended CCFLAG options for best performance are -"-O2 -fno-alias -ansi-alias -qoverride-limits fp-model fast=2 --no-prec-div". The Make.py command will add all of these -automatically. +are as follows. When using Intel compilers, "-restrict" is required +and "-qopenmp" is highly recommended for CCFLAGS and LINKFLAGS. +CCFLAGS should include "-DLMP_INTEL_USELRT" (unless POSIX Threads +are not supported in the build environment) and "-DLMP_USE_MKL_RNG" +(unless Intel Math Kernel Library (MKL) is not available in the build +environment). For Intel compilers, LIB should include "-ltbbmalloc" +or if the library is not available, "-DLMP_INTEL_NO_TBB" can be added +to CCFLAGS. For builds supporting offload, "-DLMP_INTEL_OFFLOAD" is +required for CCFLAGS and "-qoffload" is required for LINKFLAGS. Other +recommended CCFLAG options for best performance are "-O2 -fno-alias +-ansi-alias -qoverride-limits fp-model fast=2 -no-prec-div". NOTE: The vectorization and math capabilities can differ depending on the CPU. For Intel compilers, the "-x" flag specifies the type of @@ -362,10 +370,14 @@ intel"_package.html command that can improve performance when using "PPPM"_kspace_style.html for long-range electrostatics on processors with SMT. It generates an extra pthread for each MPI task. The thread is dedicated to performing some of the PPPM calculations and MPI -communications. On Intel Xeon Phi x200 series CPUs, this will likely -always improve performance, even on a single node. On Intel Xeon -processors, using this mode might result in better performance when -using multiple nodes, depending on the machine. To use this mode, +communications. This feature requires setting the preprocessor flag +-DLMP_INTEL_USELRT in the makefile when compiling LAMMPS. It is unset +in the default makefiles ({Makefile.mpi} and {Makefile.serial}) but +it is set in all makefiles tuned for the USER-INTEL package. On Intel +Xeon Phi x200 series CPUs, the LRT feature will likely improve +performance, even on a single node. On Intel Xeon processors, using +this mode might result in better performance when using multiple nodes, +depending on the specific machine configuration. To enable LRT mode, specify that the number of OpenMP threads is one less than would normally be used for the run and add the "lrt yes" option to the "-pk" command-line suffix or "package intel" command. For example, if a run diff --git a/doc/src/accelerate_kokkos.txt b/doc/src/accelerate_kokkos.txt index 6ccd695841..0c9178d6e4 100644 --- a/doc/src/accelerate_kokkos.txt +++ b/doc/src/accelerate_kokkos.txt @@ -11,339 +11,346 @@ 5.3.3 KOKKOS package :h5 -The KOKKOS package was developed primarily by Christian Trott (Sandia) -with contributions of various styles by others, including Sikandar -Mashayak (UIUC), Stan Moore (Sandia), and Ray Shan (Sandia). The -underlying Kokkos library was written primarily by Carter Edwards, +Kokkos is a templated C++ library that provides abstractions to allow +a single implementation of an application kernel (e.g. a pair style) to run efficiently on +different kinds of hardware, such as GPUs, Intel Xeon Phis, or many-core +CPUs. Kokkos maps the C++ kernel onto different backend languages such as CUDA, OpenMP, or Pthreads. +The Kokkos library also provides data abstractions to adjust (at +compile time) the memory layout of data structures like 2d and +3d arrays to optimize performance on different hardware. For more information on Kokkos, see +"Github"_https://github.com/kokkos/kokkos. Kokkos is part of +"Trilinos"_http://trilinos.sandia.gov/packages/kokkos. The Kokkos library was written primarily by Carter Edwards, Christian Trott, and Dan Sunderland (all Sandia). -The KOKKOS package contains versions of pair, fix, and atom styles +The LAMMPS KOKKOS package contains versions of pair, fix, and atom styles that use data structures and macros provided by the Kokkos library, -which is included with LAMMPS in lib/kokkos. - -The Kokkos library is part of -"Trilinos"_http://trilinos.sandia.gov/packages/kokkos and can also be -downloaded from "Github"_https://github.com/kokkos/kokkos. Kokkos is a -templated C++ library that provides two key abstractions for an -application like LAMMPS. First, it allows a single implementation of -an application kernel (e.g. a pair style) to run efficiently on -different kinds of hardware, such as a GPU, Intel Phi, or many-core -CPU. - -The Kokkos library also provides data abstractions to adjust (at -compile time) the memory layout of basic data structures like 2d and -3d arrays and allow the transparent utilization of special hardware -load and store operations. Such data structures are used in LAMMPS to -store atom coordinates or forces or neighbor lists. The layout is -chosen to optimize performance on different platforms. Again this -functionality is hidden from the developer, and does not affect how -the kernel is coded. - -These abstractions are set at build time, when LAMMPS is compiled with -the KOKKOS package installed. All Kokkos operations occur within the -context of an individual MPI task running on a single node of the -machine. The total number of MPI tasks used by LAMMPS (one or -multiple per compute node) is set in the usual manner via the mpirun -or mpiexec commands, and is independent of Kokkos. +which is included with LAMMPS in /lib/kokkos. The KOKKOS package was developed primarily by Christian Trott (Sandia) +and Stan Moore (Sandia) with contributions of various styles by others, including Sikandar +Mashayak (UIUC), Ray Shan (Sandia), and Dan Ibanez (Sandia). For more information on developing using Kokkos abstractions +see the Kokkos programmers' guide at /lib/kokkos/doc/Kokkos_PG.pdf. Kokkos currently provides support for 3 modes of execution (per MPI -task). These are OpenMP (for many-core CPUs), Cuda (for NVIDIA GPUs), -and OpenMP (for Intel Phi). Note that the KOKKOS package supports -running on the Phi in native mode, not offload mode like the -USER-INTEL package supports. You choose the mode at build time to +task). These are Serial (MPI-only for CPUs and Intel Phi), OpenMP (threading +for many-core CPUs and Intel Phi), and CUDA (for NVIDIA GPUs). You choose the mode at build time to produce an executable compatible with specific hardware. -Here is a quick overview of how to use the KOKKOS package -for CPU acceleration, assuming one or more 16-core nodes. -More details follow. - -use a C++11 compatible compiler -make yes-kokkos -make mpi KOKKOS_DEVICES=OpenMP # build with the KOKKOS package -make kokkos_omp # or Makefile.kokkos_omp already has variable set -Make.py -v -p kokkos -kokkos omp -o mpi -a file mpi # or one-line build via Make.py :pre - -mpirun -np 16 lmp_mpi -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no threads -mpirun -np 2 -ppn 1 lmp_mpi -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task -mpirun -np 2 lmp_mpi -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task -mpirun -np 32 -ppn 4 lmp_mpi -k on t 4 -sf kk -in in.lj # 8 nodes, 4 MPI tasks/node, 4 threads/task :pre - -specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support -include the KOKKOS package and build LAMMPS -enable the KOKKOS package and its hardware options via the "-k on" command-line switch use KOKKOS styles in your input script :ul - -Here is a quick overview of how to use the KOKKOS package for GPUs, -assuming one or more nodes, each with 16 cores and a GPU. More -details follow. - -discuss use of NVCC, which Makefiles to examine - -use a C++11 compatible compiler -KOKKOS_DEVICES = Cuda, OpenMP -KOKKOS_ARCH = Kepler35 -make yes-kokkos -make machine -Make.py -p kokkos -kokkos cuda arch=31 -o kokkos_cuda -a file kokkos_cuda :pre - -mpirun -np 1 lmp_cuda -k on t 6 -sf kk -in in.lj # one MPI task, 6 threads on CPU -mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj # ditto on 4 nodes :pre - -mpirun -np 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj # two MPI tasks, 8 threads per CPU -mpirun -np 32 -ppn 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj # ditto on 16 nodes :pre - -Here is a quick overview of how to use the KOKKOS package -for the Intel Phi: - -use a C++11 compatible compiler -KOKKOS_DEVICES = OpenMP -KOKKOS_ARCH = KNC -make yes-kokkos -make machine -Make.py -p kokkos -kokkos phi -o kokkos_phi -a file mpi :pre - -host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading): -mpirun -np 1 lmp_g++ -k on t 240 -sf kk -in in.lj # 1 MPI task on 1 Phi, 1*240 = 240 -mpirun -np 30 lmp_g++ -k on t 8 -sf kk -in in.lj # 30 MPI tasks on 1 Phi, 30*8 = 240 -mpirun -np 12 lmp_g++ -k on t 20 -sf kk -in in.lj # 12 MPI tasks on 1 Phi, 12*20 = 240 -mpirun -np 96 -ppn 12 lmp_g++ -k on t 20 -sf kk -in in.lj # ditto on 8 Phis :pre - -[Required hardware/software:] - -Kokkos support within LAMMPS must be built with a C++11 compatible -compiler. If using gcc, version 4.7.2 or later is required. - -To build with Kokkos support for CPUs, your compiler must support the -OpenMP interface. You should have one or more multi-core CPUs so that -multiple threads can be launched by each MPI task running on a CPU. - -To build with Kokkos support for NVIDIA GPUs, NVIDIA Cuda software -version 7.5 or later must be installed on your system. See the -discussion for the "GPU"_accelerate_gpu.html package for details of -how to check and do this. - -NOTE: For good performance of the KOKKOS package on GPUs, you must -have Kepler generation GPUs (or later). The Kokkos library exploits -texture cache options not supported by Telsa generation GPUs (or -older). - -To build with Kokkos support for Intel Xeon Phi coprocessors, your -sysmte must be configured to use them in "native" mode, not "offload" -mode like the USER-INTEL package supports. - [Building LAMMPS with the KOKKOS package:] -You must choose at build time whether to build for CPUs (OpenMP), -GPUs, or Phi. +NOTE: Kokkos support within LAMMPS must be built with a C++11 compatible +compiler. This means GCC version 4.7.2 or later, Intel 14.0.4 or later, or +Clang 3.5.2 or later is required. -You can do any of these in one line, using the src/Make.py script, -described in "Section 4"_Section_packages.html of the manual. -Type "Make.py -h" for help. If run from the src directory, these -commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda, and -lmp_kokkos_phi. Note that the OMP and PHI options use -src/MAKE/Makefile.mpi as the starting Makefile.machine. The CUDA -option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda. +The recommended method of building the KOKKOS package is to start with the provided Kokkos +Makefiles in /src/MAKE/OPTIONS/. You may need to modify the KOKKOS_ARCH variable in the Makefile +to match your specific hardware. For example: -The latter two steps can be done using the "-k on", "-pk kokkos" and -"-sf kk" "command-line switches"_Section_start.html#start_6 -respectively. Or the effect of the "-pk" or "-sf" switches can be -duplicated by adding the "package kokkos"_package.html or "suffix -kk"_suffix.html commands respectively to your input script. +for Sandy Bridge CPUs, set KOKKOS_ARCH=SNB +for Broadwell CPUs, set KOKKOS_ARCH=BWD +for K80 GPUs, set KOKKOS_ARCH=Kepler37 +for P100 GPUs and Power8 CPUs, set KOKKOS_ARCH=Pascal60,Power8 :ul +See the [Advanced Kokkos Options] section below for a listing of all KOKKOS_ARCH options. -Or you can follow these steps: +[Compile for CPU-only (MPI only, no threading):] -CPU-only (run all-MPI or with OpenMP threading): +use a C++11 compatible compiler and set KOKKOS_ARCH variable in +/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only as described above. Then do the +following: + +cd lammps/src +make yes-kokkos +make kokkos_mpi_only :pre + +[Compile for CPU-only (MPI plus OpenMP threading):] + +NOTE: To build with Kokkos support for OpenMP threading, your compiler must support the +OpenMP interface. You should have one or more multi-core CPUs so that +multiple threads can be launched by each MPI task running on a CPU. + +use a C++11 compatible compiler and set KOKKOS_ARCH variable in +/src/MAKE/OPTIONS/Makefile.kokkos_omp as described above. Then do the +following: cd lammps/src make yes-kokkos make kokkos_omp :pre -CPU-only (only MPI, no threading): +[Compile for Intel KNL Xeon Phi (Intel Compiler, OpenMPI):] -cd lammps/src -make yes-kokkos -make kokkos_mpi :pre - -Intel Xeon Phi (Intel Compiler, Intel MPI): +use a C++11 compatible compiler and do the following: cd lammps/src make yes-kokkos make kokkos_phi :pre -CPUs and GPUs (with MPICH): +[Compile for CPUs and GPUs (with OpenMPI or MPICH):] + +NOTE: To build with Kokkos support for NVIDIA GPUs, NVIDIA CUDA software +version 7.5 or later must be installed on your system. See the +discussion for the "GPU"_accelerate_gpu.html package for details of +how to check and do this. + +use a C++11 compatible compiler and set KOKKOS_ARCH variable in +/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi for both GPU and CPU as described +above. Then do the following: cd lammps/src make yes-kokkos -make kokkos_cuda_mpich :pre +make kokkos_cuda_mpi :pre -These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the -make command line which requires a GNU-compatible make command. Try +[Alternative Methods of Compiling:] + +Alternatively, the KOKKOS package can be built by specifying Kokkos variables +on the make command line. For example: + +make mpi KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=SNB # set the KOKKOS_DEVICES and KOKKOS_ARCH variable explicitly +make kokkos_cuda_mpi KOKKOS_ARCH=Pascal60,Power8 # set the KOKKOS_ARCH variable explicitly :pre + +Setting the KOKKOS_DEVICES and KOKKOS_ARCH variables on the +make command line requires a GNU-compatible make command. Try "gmake" if your system's standard make complains. NOTE: If you build using make line variables and re-build LAMMPS twice -with different KOKKOS options and the *same* target, e.g. g++ in the -first two examples above, then you *must* perform a "make clean-all" -or "make clean-machine" before each build. This is to force all the +with different KOKKOS options and the *same* target, then you *must* perform a "make clean-all" +or "make clean-machine" before each build. This is to force all the KOKKOS-dependent files to be re-compiled with the new options. -NOTE: Currently, there are no precision options with the KOKKOS -package. All compilation and computation is performed in double -precision. +[Running LAMMPS with the KOKKOS package:] -There are other allowed options when building with the KOKKOS package. -As above, they can be set either as variables on the make command line -or in Makefile.machine. This is the full list of options, including -those discussed above, Each takes a value shown below. The -default value is listed, which is set in the -lib/kokkos/Makefile.kokkos file. +All Kokkos operations occur within the +context of an individual MPI task running on a single node of the +machine. The total number of MPI tasks used by LAMMPS (one or +multiple per compute node) is set in the usual manner via the mpirun +or mpiexec commands, and is independent of Kokkos. E.g. the mpirun +command in OpenMPI does this via its +-np and -npernode switches. Ditto for MPICH via -np and -ppn. -#Default settings specific options -#Options: force_uvm,use_ldg,rdc +[Running on a multi-core CPU:] -KOKKOS_DEVICES, values = {OpenMP}, {Serial}, {Pthreads}, {Cuda}, default = {OpenMP} -KOKKOS_ARCH, values = {KNC}, {SNB}, {HSW}, {Kepler}, {Kepler30}, {Kepler32}, {Kepler35}, {Kepler37}, {Maxwell}, {Maxwell50}, {Maxwell52}, {Maxwell53}, {ARMv8}, {BGQ}, {Power7}, {Power8}, default = {none} -KOKKOS_DEBUG, values = {yes}, {no}, default = {no} -KOKKOS_USE_TPLS, values = {hwloc}, {librt}, default = {none} -KOKKOS_CUDA_OPTIONS, values = {force_uvm}, {use_ldg}, {rdc} :ul +Here is a quick overview of how to use the KOKKOS package +for CPU acceleration, assuming one or more 16-core nodes. -KOKKOS_DEVICE sets the parallelization method used for Kokkos code -(within LAMMPS). KOKKOS_DEVICES=OpenMP means that OpenMP will be -used. KOKKOS_DEVICES=Pthreads means that pthreads will be used. -KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used. - -If KOKKOS_DEVICES=Cuda, then the lo-level Makefile in the src/MAKE -directory must use "nvcc" as its compiler, via its CC setting. For -best performance its CCFLAGS setting should use -O3 and have a -KOKKOS_ARCH setting that matches the compute capability of your NVIDIA -hardware and software installation, e.g. KOKKOS_ARCH=Kepler30. Note -the minimal required compute capability is 2.0, but this will give -significantly reduced performance compared to Kepler generation GPUs -with compute capability 3.x. For the LINK setting, "nvcc" should not -be used; instead use g++ or another compiler suitable for linking C++ -applications. Often you will want to use your MPI compiler wrapper -for this setting (i.e. mpicxx). Finally, the lo-level Makefile must -also have a "Compilation rule" for creating *.o files from *.cu files. -See src/Makefile.cuda for an example of a lo-level Makefile with all -of these settings. - -KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not -migrate during a simulation. KOKKOS_USE_TPLS=hwloc should always be -used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not -necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP -provides alternative methods via environment variables for binding -threads to hardware cores. More info on binding threads to cores is -given in "Section 5.3"_Section_accelerate.html#acc_3. - -KOKKOS_ARCH=KNC enables compiler switches needed when compiling for an -Intel Phi processor. - -KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism -on most Unix platforms. This library is not available on all -platforms. - -KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style -within LAMMPS. KOKKOS_DEBUG=yes enables printing of run-time -debugging information that can be useful. It also enables runtime -bounds checking on Kokkos data structures. - -KOKKOS_CUDA_OPTIONS are additional options for CUDA. - -For more information on Kokkos see the Kokkos programmers' guide here: -/lib/kokkos/doc/Kokkos_PG.pdf. - -[Run with the KOKKOS package from the command line:] - -The mpirun or mpiexec command sets the total number of MPI tasks used -by LAMMPS (one or multiple per compute node) and the number of MPI -tasks used per node. E.g. the mpirun command in MPICH does this via -its -np and -ppn switches. Ditto for OpenMPI via -np and -npernode. - -When using KOKKOS built with host=OMP, you need to choose how many -OpenMP threads per MPI task will be used (via the "-k" command-line -switch discussed below). Note that the product of MPI tasks * OpenMP -threads/task should not exceed the physical number of cores (on a -node), otherwise performance will suffer. - -When using the KOKKOS package built with device=CUDA, you must use -exactly one MPI task per physical GPU. - -When using the KOKKOS package built with host=MIC for Intel Xeon Phi -coprocessor support you need to insure there are one or more MPI tasks -per coprocessor, and choose the number of coprocessor threads to use -per MPI task (via the "-k" command-line switch discussed below). The -product of MPI tasks * coprocessor threads/task should not exceed the -maximum number of threads the coprocessor is designed to run, -otherwise performance will suffer. This value is 240 for current -generation Xeon Phi(TM) chips, which is 60 physical cores * 4 -threads/core. Note that with the KOKKOS package you do not need to -specify how many Phi coprocessors there are per node; each -coprocessors is simply treated as running some number of MPI tasks. +mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no multi-threading +mpirun -np 2 -ppn 1 lmp_kokkos_omp -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task +mpirun -np 2 lmp_kokkos_omp -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task +mpirun -np 32 -ppn 4 lmp_kokkos_omp -k on t 4 -sf kk -in in.lj # 8 nodes, 4 MPI tasks/node, 4 threads/task :pre +To run using the KOKKOS package, use the "-k on", "-sf kk" and "-pk kokkos" "command-line switches"_Section_start.html#start_7 in your mpirun command. You must use the "-k on" "command-line -switch"_Section_start.html#start_6 to enable the KOKKOS package. It +switch"_Section_start.html#start_7 to enable the KOKKOS package. It takes additional arguments for hardware settings appropriate to your -system. Those arguments are "documented -here"_Section_start.html#start_6. The two most commonly used -options are: +system. Those arguments are "documented +here"_Section_start.html#start_7. For OpenMP use: --k on t Nt g Ng :pre - -The "t Nt" option applies to host=OMP (even if device=CUDA) and -host=MIC. For host=OMP, it specifies how many OpenMP threads per MPI -task to use with a node. For host=MIC, it specifies how many Xeon Phi -threads per MPI task to use within a node. The default is Nt = 1. -Note that for host=OMP this is effectively MPI-only mode which may be -fine. But for host=MIC you will typically end up using far less than -all the 240 available threads, which could give very poor performance. - -The "g Ng" option applies to device=CUDA. It specifies how many GPUs -per compute node to use. The default is 1, so this only needs to be -specified is you have 2 or more GPUs per compute node. +-k on t Nt :pre +The "t Nt" option specifies how many OpenMP threads per MPI +task to use with a node. The default is Nt = 1, which is MPI-only mode. +Note that the product of MPI tasks * OpenMP +threads/task should not exceed the physical number of cores (on a +node), otherwise performance will suffer. If hyperthreading is enabled, then +the product of MPI tasks * OpenMP threads/task should not exceed the +physical number of cores * hardware threads. The "-k on" switch also issues a "package kokkos" command (with no additional arguments) which sets various KOKKOS options to default values, as discussed on the "package"_package.html command doc page. -Use the "-sf kk" "command-line switch"_Section_start.html#start_6, -which will automatically append "kk" to styles that support it. Use -the "-pk kokkos" "command-line switch"_Section_start.html#start_6 if -you wish to change any of the default "package kokkos"_package.html -optionns set by the "-k on" "command-line -switch"_Section_start.html#start_6. +The "-sf kk" "command-line switch"_Section_start.html#start_7 +will automatically append the "/kk" suffix to styles that support it. +In this manner no modification to the input script is needed. Alternatively, +one can run with the KOKKOS package by editing the input script as described below. - - -Note that the default for the "package kokkos"_package.html command is +NOTE: The default for the "package kokkos"_package.html command is to use "full" neighbor lists and set the Newton flag to "off" for both -pairwise and bonded interactions. This typically gives fastest -performance. If the "newton"_newton.html command is used in the input -script, it can override the Newton flag defaults. - -However, when running in MPI-only mode with 1 thread per MPI task, it +pairwise and bonded interactions. However, when running on CPUs, it will typically be faster to use "half" neighbor lists and set the Newton flag to "on", just as is the case for non-accelerated pair -styles. You can do this with the "-pk" "command-line -switch"_Section_start.html#start_6. +styles. It can also be faster to use non-threaded communication. +Use the "-pk kokkos" "command-line switch"_Section_start.html#start_7 to +change the default "package kokkos"_package.html +options. See its doc page for details and default settings. Experimenting with +its options can provide a speed-up for specific calculations. For example: -[Or run with the KOKKOS package by editing an input script:] +mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half comm no -in in.lj # Newton on, Half neighbor list, non-threaded comm :pre -The discussion above for the mpirun/mpiexec command and setting -appropriate thread and GPU values for host=OMP or host=MIC or -device=CUDA are the same. +If the "newton"_newton.html command is used in the input +script, it can also override the Newton flag defaults. + +[Core and Thread Affinity:] + +When using multi-threading, it is important for +performance to bind both MPI tasks to physical cores, and threads to +physical cores, so they do not migrate during a simulation. + +If you are not certain MPI tasks are being bound (check the defaults +for your MPI installation), binding can be forced with these flags: + +OpenMPI 1.8: mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ... +Mvapich2 2.0: mpiexec -np 2 --bind-to socket --map-by socket ./lmp_mvapich ... :pre + +For binding threads with KOKKOS OpenMP, use thread affinity +environment variables to force binding. With OpenMP 3.1 (gcc 4.7 or +later, intel 12 or later) setting the environment variable +OMP_PROC_BIND=true should be sufficient. In general, for best performance +with OpenMP 4.0 or better set OMP_PROC_BIND=spread and OMP_PLACES=threads. +For binding threads with the +KOKKOS pthreads option, compile LAMMPS the KOKKOS HWLOC=yes option +as described below. + +[Running on Knight's Landing (KNL) Intel Xeon Phi:] + +Here is a quick overview of how to use the KOKKOS package +for the Intel Knight's Landing (KNL) Xeon Phi: + +KNL Intel Phi chips have 68 physical cores. Typically 1 to 4 cores +are reserved for the OS, and only 64 or 66 cores are used. Each core +has 4 hyperthreads,so there are effectively N = 256 (4*64) or +N = 264 (4*66) cores to run on. The product of MPI tasks * OpenMP threads/task should not exceed this limit, +otherwise performance will suffer. Note that with the KOKKOS package you do not need to +specify how many KNLs there are per node; each +KNL is simply treated as running some number of MPI tasks. + +Examples of mpirun commands that follow these rules are shown below. + +Intel KNL node with 68 cores (272 threads/node via 4x hardware threading): +mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 1 node, 64 MPI tasks/node, 4 threads/task +mpirun -np 66 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 1 node, 66 MPI tasks/node, 4 threads/task +mpirun -np 32 lmp_kokkos_phi -k on t 8 -sf kk -in in.lj # 1 node, 32 MPI tasks/node, 8 threads/task +mpirun -np 512 -ppn 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 8 nodes, 64 MPI tasks/node, 4 threads/task :pre + +The -np setting of the mpirun command sets the number of MPI +tasks/node. The "-k on t Nt" command-line switch sets the number of +threads/task as Nt. The product of these two values should be N, i.e. +256 or 264. + +NOTE: The default for the "package kokkos"_package.html command is +to use "full" neighbor lists and set the Newton flag to "off" for both +pairwise and bonded interactions. When running on KNL, this +will typically be best for pair-wise potentials. For manybody potentials, +using "half" neighbor lists and setting the +Newton flag to "on" may be faster. It can also be faster to use non-threaded communication. +Use the "-pk kokkos" "command-line switch"_Section_start.html#start_7 to +change the default "package kokkos"_package.html +options. See its doc page for details and default settings. Experimenting with +its options can provide a speed-up for specific calculations. For example: + +mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm no -in in.lj # Newton off, full neighbor list, non-threaded comm +mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton on neigh half comm no -in in.reax # Newton on, half neighbor list, non-threaded comm :pre + +NOTE: MPI tasks and threads should be bound to cores as described above for CPUs. + +NOTE: To build with Kokkos support for Intel Xeon Phi coprocessors such as Knight's Corner (KNC), your +system must be configured to use them in "native" mode, not "offload" +mode like the USER-INTEL package supports. + +[Running on GPUs:] + +Use the "-k" "command-line switch"_Section_commands.html#start_7 to +specify the number of GPUs per node. Typically the -np setting +of the mpirun command should set the number of MPI +tasks/node to be equal to the # of physical GPUs on the node. +You can assign multiple MPI tasks to the same GPU with the +KOKKOS package, but this is usually only faster if significant portions +of the input script have not been ported to use Kokkos. Using CUDA MPS +is recommended in this scenario. As above for multi-core CPUs (and no GPU), if N is the number +of physical cores/node, then the number of MPI tasks/node should not exceed N. + +-k on g Ng :pre + +Here are examples of how to use the KOKKOS package for GPUs, +assuming one or more nodes, each with two GPUs: + +mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 2 GPUs/node +mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) :pre + +NOTE: The default for the "package kokkos"_package.html command is +to use "full" neighbor lists and set the Newton flag to "off" for both +pairwise and bonded interactions, along with threaded communication. +When running on Maxwell or Kepler GPUs, this will typically be best. For Pascal GPUs, +using "half" neighbor lists and setting the +Newton flag to "on" may be faster. For many pair styles, setting the neighbor binsize +equal to the ghost atom cutoff will give speedup. +Use the "-pk kokkos" "command-line switch"_Section_start.html#start_7 to +change the default "package kokkos"_package.html +options. See its doc page for details and default settings. Experimenting with +its options can provide a speed-up for specific calculations. For example: + +mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos binsize 2.8 -in in.lj # Set binsize = neighbor ghost cutoff +mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighborlist, set binsize = neighbor ghost cutoff :pre + +NOTE: For good performance of the KOKKOS package on GPUs, you must +have Kepler generation GPUs (or later). The Kokkos library exploits +texture cache options not supported by Telsa generation GPUs (or +older). + +NOTE: When using a GPU, you will achieve the best performance if your +input script does not use fix or compute styles which are not yet +Kokkos-enabled. This allows data to stay on the GPU for multiple +timesteps, without being copied back to the host CPU. Invoking a +non-Kokkos fix or compute, or performing I/O for +"thermo"_thermo_style.html or "dump"_dump.html output will cause data +to be copied back to the CPU incurring a performance penalty. + +NOTE: To get an accurate timing breakdown between time spend in pair, +kspace, etc., you must set the environment variable CUDA_LAUNCH_BLOCKING=1. +However, this will reduce performance and is not recommended for production runs. + +[Run with the KOKKOS package by editing an input script:] + +Alternatively the effect of the "-sf" or "-pk" switches can be +duplicated by adding the "package kokkos"_package.html or "suffix +kk"_suffix.html commands to your input script. + +The discussion above for building LAMMPS with the KOKKOS package, the mpirun/mpiexec command, and setting +appropriate thread are the same. You must still use the "-k on" "command-line -switch"_Section_start.html#start_6 to enable the KOKKOS package, and +switch"_Section_start.html#start_7 to enable the KOKKOS package, and specify its additional arguments for hardware options appropriate to your system, as documented above. -Use the "suffix kk"_suffix.html command, or you can explicitly add a +You can use the "suffix kk"_suffix.html command, or you can explicitly add a "kk" suffix to individual styles in your input script, e.g. pair_style lj/cut/kk 2.5 :pre You only need to use the "package kokkos"_package.html command if you wish to change any of its option defaults, as set by the "-k on" -"command-line switch"_Section_start.html#start_6. +"command-line switch"_Section_start.html#start_7. + +[Using OpenMP threading and CUDA together (experimental):] + +With the KOKKOS package, both OpenMP multi-threading and GPUs can be used +together in a few special cases. In the Makefile, the KOKKOS_DEVICES variable must +include both "Cuda" and "OpenMP", as is the case for /src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi + +KOKKOS_DEVICES=Cuda,OpenMP :pre + +The suffix "/kk" is equivalent to "/kk/device", and for Kokkos CUDA, +using the "-sf kk" in the command line gives the default CUDA version everywhere. +However, if the "/kk/host" suffix is added to a specific style in the input +script, the Kokkos OpenMP (CPU) version of that specific style will be used instead. +Set the number of OpenMP threads as "t Nt" and the number of GPUs as "g Ng" + +-k on t Nt g Ng :pre + +For example, the command to run with 1 GPU and 8 OpenMP threads is then: + +mpiexec -np 1 lmp_kokkos_cuda_openmpi -in in.lj -k on g 1 t 8 -sf kk :pre + +Conversely, if the "-sf kk/host" is used in the command line and then the +"/kk" or "/kk/device" suffix is added to a specific style in your input script, +then only that specific style will run on the GPU while everything else will +run on the CPU in OpenMP mode. Note that the execution of the CPU and GPU +styles will NOT overlap, except for a special case: + +A kspace style and/or molecular topology (bonds, angles, etc.) running on +the host CPU can overlap with a pair style running on the GPU. First compile +with "--default-stream per-thread" added to CCFLAGS in the Kokkos CUDA Makefile. +Then explicitly use the "/kk/host" suffix for kspace and bonds, angles, etc. +in the input file and the "kk" suffix (equal to "kk/device") on the command line. +Also make sure the environment variable CUDA_LAUNCH_BLOCKING is not set to "1" +so CPU/GPU overlap can occur. [Speed-ups to expect:] @@ -356,7 +363,7 @@ Generally speaking, the following rules of thumb apply: When running on CPUs only, with a single thread per MPI task, performance of a KOKKOS style is somewhere between the standard (un-accelerated) styles (MPI-only mode), and those provided by the -USER-OMP package. However the difference between all 3 is small (less +USER-OMP package. However the difference between all 3 is small (less than 20%). :ulb,l When running on CPUs only, with multiple threads per MPI task, @@ -366,7 +373,7 @@ package. :l When running large number of atoms per GPU, KOKKOS is typically faster than the GPU package. :l -When running on Intel Xeon Phi, KOKKOS is not as fast as +When running on Intel hardware, KOKKOS is not as fast as the USER-INTEL package, which is optimized for that hardware. :l :ule @@ -374,123 +381,78 @@ See the "Benchmark page"_http://lammps.sandia.gov/bench.html of the LAMMPS web site for performance of the KOKKOS package on different hardware. -[Guidelines for best performance:] +[Advanced Kokkos options:] -Here are guidline for using the KOKKOS package on the different -hardware configurations listed above. +There are other allowed options when building with the KOKKOS package. +As above, they can be set either as variables on the make command line +or in Makefile.machine. This is the full list of options, including +those discussed above. Each takes a value shown below. The +default value is listed, which is set in the +/lib/kokkos/Makefile.kokkos file. -Many of the guidelines use the "package kokkos"_package.html command -See its doc page for details and default settings. Experimenting with -its options can provide a speed-up for specific calculations. +KOKKOS_DEVICES, values = {Serial}, {OpenMP}, {Pthreads}, {Cuda}, default = {OpenMP} +KOKKOS_ARCH, values = {KNC}, {SNB}, {HSW}, {Kepler30}, {Kepler32}, {Kepler35}, {Kepler37}, {Maxwell50}, {Maxwell52}, {Maxwell53}, {Pascal60}, {Pascal61}, {ARMv80}, {ARMv81}, {ARMv81}, {ARMv8-ThunderX}, {BGQ}, {Power7}, {Power8}, {Power9}, {KNL}, {BDW}, {SKX}, default = {none} +KOKKOS_DEBUG, values = {yes}, {no}, default = {no} +KOKKOS_USE_TPLS, values = {hwloc}, {librt}, {experimental_memkind}, default = {none} +KOKKOS_CXX_STANDARD, values = {c++11}, {c++1z}, default = {c++11} +KOKKOS_OPTIONS, values = {aggressive_vectorization}, {disable_profiling}, default = {none} +KOKKOS_CUDA_OPTIONS, values = {force_uvm}, {use_ldg}, {rdc}, {enable_lambda}, default = {enable_lambda} :ul -[Running on a multi-core CPU:] +KOKKOS_DEVICES sets the parallelization method used for Kokkos code +(within LAMMPS). KOKKOS_DEVICES=Serial means that no threading will be used. +KOKKOS_DEVICES=OpenMP means that OpenMP threading will be +used. KOKKOS_DEVICES=Pthreads means that pthreads will be used. +KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used. -If N is the number of physical cores/node, then the number of MPI -tasks/node * number of threads/task should not exceed N, and should -typically equal N. Note that the default threads/task is 1, as set by -the "t" keyword of the "-k" "command-line -switch"_Section_start.html#start_6. If you do not change this, no -additional parallelism (beyond MPI) will be invoked on the host -CPU(s). +KOKKOS_ARCH enables compiler switches needed when compiling for a +specific hardware: -You can compare the performance running in different modes: +ARMv80 = ARMv8.0 Compatible CPU +ARMv81 = ARMv8.1 Compatible CPU +ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU +SNB = Intel Sandy/Ivy Bridge CPUs +HSW = Intel Haswell CPUs +BDW = Intel Broadwell Xeon E-class CPUs +SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512) +KNC = Intel Knights Corner Xeon Phi +KNL = Intel Knights Landing Xeon Phi +Kepler30 = NVIDIA Kepler generation CC 3.0 +Kepler32 = NVIDIA Kepler generation CC 3.2 +Kepler35 = NVIDIA Kepler generation CC 3.5 +Kepler37 = NVIDIA Kepler generation CC 3.7 +Maxwell50 = NVIDIA Maxwell generation CC 5.0 +Maxwell52 = NVIDIA Maxwell generation CC 5.2 +Maxwell53 = NVIDIA Maxwell generation CC 5.3 +Pascal60 = NVIDIA Pascal generation CC 6.0 +Pascal61 = NVIDIA Pascal generation CC 6.1 +BGQ = IBM Blue Gene/Q CPUs +Power8 = IBM POWER8 CPUs +Power9 = IBM POWER9 CPUs :ul -run with 1 MPI task/node and N threads/task -run with N MPI tasks/node and 1 thread/task -run with settings in between these extremes :ul +KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not +migrate during a simulation. KOKKOS_USE_TPLS=hwloc should always be +used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not +necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP +provides alternative methods via environment variables for binding +threads to hardware cores. More info on binding threads to cores is +given in "Section 5.3"_Section_accelerate.html#acc_3. -Examples of mpirun commands in these modes are shown above. +KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism +on most Unix platforms. This library is not available on all +platforms. -When using KOKKOS to perform multi-threading, it is important for -performance to bind both MPI tasks to physical cores, and threads to -physical cores, so they do not migrate during a simulation. +KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style +within LAMMPS. KOKKOS_DEBUG=yes enables printing of run-time +debugging information that can be useful. It also enables runtime +bounds checking on Kokkos data structures. -If you are not certain MPI tasks are being bound (check the defaults -for your MPI installation), binding can be forced with these flags: +KOKKOS_CXX_STANDARD and KOKKOS_OPTIONS are typically not changed when building LAMMPS. -OpenMPI 1.8: mpirun -np 2 -bind-to socket -map-by socket ./lmp_openmpi ... -Mvapich2 2.0: mpiexec -np 2 -bind-to socket -map-by socket ./lmp_mvapich ... :pre - -For binding threads with the KOKKOS OMP option, use thread affinity -environment variables to force binding. With OpenMP 3.1 (gcc 4.7 or -later, intel 12 or later) setting the environment variable -OMP_PROC_BIND=true should be sufficient. For binding threads with the -KOKKOS pthreads option, compile LAMMPS the KOKKOS HWLOC=yes option -(see "this section"_Section_packages.html#KOKKOS of the manual for -details). - -[Running on GPUs:] - -Insure the -arch setting in the machine makefile you are using, -e.g. src/MAKE/Makefile.cuda, is correct for your GPU hardware/software. -(see "this section"_Section_packages.html#KOKKOS of the manual for -details). - -The -np setting of the mpirun command should set the number of MPI -tasks/node to be equal to the # of physical GPUs on the node. - -Use the "-k" "command-line switch"_Section_commands.html#start_6 to -specify the number of GPUs per node, and the number of threads per MPI -task. As above for multi-core CPUs (and no GPU), if N is the number -of physical cores/node, then the number of MPI tasks/node * number of -threads/task should not exceed N. With one GPU (and one MPI task) it -may be faster to use less than all the available cores, by setting -threads/task to a smaller value. This is because using all the cores -on a dual-socket node will incur extra cost to copy memory from the -2nd socket to the GPU. - -Examples of mpirun commands that follow these rules are shown above. - -NOTE: When using a GPU, you will achieve the best performance if your -input script does not use any fix or compute styles which are not yet -Kokkos-enabled. This allows data to stay on the GPU for multiple -timesteps, without being copied back to the host CPU. Invoking a -non-Kokkos fix or compute, or performing I/O for -"thermo"_thermo_style.html or "dump"_dump.html output will cause data -to be copied back to the CPU. - -You cannot yet assign multiple MPI tasks to the same GPU with the -KOKKOS package. We plan to support this in the future, similar to the -GPU package in LAMMPS. - -You cannot yet use both the host (multi-threaded) and device (GPU) -together to compute pairwise interactions with the KOKKOS package. We -hope to support this in the future, similar to the GPU package in -LAMMPS. - -[Running on an Intel Phi:] - -Kokkos only uses Intel Phi processors in their "native" mode, i.e. -not hosted by a CPU. - -As illustrated above, build LAMMPS with OMP=yes (the default) and -MIC=yes. The latter insures code is correctly compiled for the Intel -Phi. The OMP setting means OpenMP will be used for parallelization on -the Phi, which is currently the best option within Kokkos. In the -future, other options may be added. - -Current-generation Intel Phi chips have either 61 or 57 cores. One -core should be excluded for running the OS, leaving 60 or 56 cores. -Each core is hyperthreaded, so there are effectively N = 240 (4*60) or -N = 224 (4*56) cores to run on. - -The -np setting of the mpirun command sets the number of MPI -tasks/node. The "-k on t Nt" command-line switch sets the number of -threads/task as Nt. The product of these 2 values should be N, i.e. -240 or 224. Also, the number of threads/task should be a multiple of -4 so that logical threads from more than one MPI task do not run on -the same physical core. - -Examples of mpirun commands that follow these rules are shown above. +KOKKOS_CUDA_OPTIONS are additional options for CUDA. The LAMMPS KOKKOS package must be compiled +with the {enable_lambda} option when using GPUs. [Restrictions:] -As noted above, if using GPUs, the number of MPI tasks per compute -node should equal to the number of GPUs per compute node. In the -future Kokkos will support assigning multiple MPI tasks to a single -GPU. - -Currently Kokkos does not support AMD GPUs due to limits in the -available backend programming models. Specifically, Kokkos requires -extensive C++ support from the Kernel language. This is expected to -change in the future. +Currently, there are no precision options with the KOKKOS +package. All compilation and computation is performed in double +precision. diff --git a/doc/src/accelerate_omp.txt b/doc/src/accelerate_omp.txt index 81b7a5adc2..fa7bef1a52 100644 --- a/doc/src/accelerate_omp.txt +++ b/doc/src/accelerate_omp.txt @@ -23,8 +23,7 @@ one or more 16-core nodes. More details follow. use -fopenmp with CCFLAGS and LINKFLAGS in Makefile.machine make yes-user-omp make mpi # build with USER-OMP package, if settings added to Makefile.mpi -make omp # or Makefile.omp already has settings -Make.py -v -p omp -o mpi -a file mpi # or one-line build via Make.py :pre +make omp # or Makefile.omp already has settings :pre lmp_mpi -sf omp -pk omp 16 < in.script # 1 MPI task, 16 threads mpirun -np 4 lmp_mpi -sf omp -pk omp 4 -in in.script # 4 MPI tasks, 4 threads/task @@ -40,14 +39,11 @@ each MPI task running on a CPU. The lines above illustrate how to include/build with the USER-OMP package in two steps, using the "make" command. Or how to do it with -one command via the src/Make.py script, described in "Section -4"_Section_packages.html of the manual. Type "Make.py -h" for -help. +one command as described in "Section 4"_Section_packages.html of the manual. Note that the CCFLAGS and LINKFLAGS settings in Makefile.machine must include "-fopenmp". Likewise, if you use an Intel compiler, the -CCFLAGS setting must include "-restrict". The Make.py command will -add these automatically. +CCFLAGS setting must include "-restrict". [Run with the USER-OMP package from the command line:] diff --git a/doc/src/accelerate_opt.txt b/doc/src/accelerate_opt.txt index 5a2a5eac0a..845264b522 100644 --- a/doc/src/accelerate_opt.txt +++ b/doc/src/accelerate_opt.txt @@ -21,8 +21,7 @@ Here is a quick overview of how to use the OPT package. More details follow. make yes-opt -make mpi # build with the OPT package -Make.py -v -p opt -o mpi -a file mpi # or one-line build via Make.py :pre +make mpi # build with the OPT package :pre lmp_mpi -sf opt -in in.script # run in serial mpirun -np 4 lmp_mpi -sf opt -in in.script # run in parallel :pre @@ -35,13 +34,10 @@ None. The lines above illustrate how to build LAMMPS with the OPT package in two steps, using the "make" command. Or how to do it with one command -via the src/Make.py script, described in "Section -4"_Section_packages.html of the manual. Type "Make.py -h" for -help. +as described in "Section 4"_Section_packages.html of the manual. Note that if you use an Intel compiler to build with the OPT package, the CCFLAGS setting in your Makefile.machine must include "-restrict". -The Make.py command will add this automatically. [Run with the OPT package from the command line:] diff --git a/doc/src/angle_class2.txt b/doc/src/angle_class2.txt index 71a508d691..d4330139c9 100644 --- a/doc/src/angle_class2.txt +++ b/doc/src/angle_class2.txt @@ -9,6 +9,7 @@ angle_style class2 command :h3 angle_style class2/omp command :h3 angle_style class2/kk command :h3 +angle_style class2/p6 command :h3 [Syntax:] @@ -102,11 +103,29 @@ more instructions on how to use the accelerated styles effectively. :line +The {class2/p6} angle style uses the {class2} potential expanded to sixth order: + +:c,image(Eqs/angle_class2_p6.jpg) + +In this expanded term 6 coefficients for the Ea formula need to be set: + +theta0 (degrees) +K2 (energy/radian^2) +K3 (energy/radian^3) +K4 (energy/radian^4) +K5 (energy/radian^5) +K6 (energy/radian^6) :ul + +The bond-bond and bond-angle terms remain unchanged. + +:line + [Restrictions:] This angle style can only be used if LAMMPS was built with the CLASS2 -package. See the "Making LAMMPS"_Section_start.html#start_3 section -for more info on packages. +package. For the {class2/p6} style LAMMPS needs to be built with the +USER-MOFFF package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. [Related commands:] diff --git a/doc/src/angle_cosine_buck6d.txt b/doc/src/angle_cosine_buck6d.txt new file mode 100644 index 0000000000..7182ffecc8 --- /dev/null +++ b/doc/src/angle_cosine_buck6d.txt @@ -0,0 +1,65 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +angle_style cosine/buck6d command :h3 + +[Syntax:] + +angle_style cosine/buck6d :pre + +[Examples:] + +angle_style cosine/buck6d +angle_coeff 1 cosine/buck6d 1.978350 4 180.000000 :pre + +[Description:] + +The {cosine/buck6d} angle style uses the potential + +:c,image(Eqs/angle_cosine_buck6d.jpg) + +where K is the energy constant, n is the periodic multiplicity and +Theta0 is the equilibrium angle. + +The coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands in the following order: + +K (energy) +n +Theta0 (degrees) :ul + +Theta0 is specified in degrees, but LAMMPS converts it to radians +internally. + +Additional to the cosine term the {cosine/buck6d} angle style computes +the short range (vdW) interaction belonging to the +"pair_buck6d"_pair_buck6d_coul_gauss.html between the end atoms of +the angle. For this reason this angle style only works in combination +with the "pair_buck6d"_pair_buck6d_coul_gauss.html styles and needs +the "special_bonds"_special_bonds.html 1-3 interactions to be weighted +0.0 to prevent double counting. + +:line + +[Restrictions:] + +{cosine/buck6d} can only be used in combination with the +"pair_buck6d"_pair_buck6d_coul_gauss.html style and with a +"special_bonds"_special_bonds.html 0.0 weighting of 1-3 interactions. + +This angle style can only be used if LAMMPS was built with the +USER-MOFFF package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none diff --git a/doc/src/angles.txt b/doc/src/angles.txt index ff1f68d45a..3e91ba9917 100644 --- a/doc/src/angles.txt +++ b/doc/src/angles.txt @@ -8,6 +8,7 @@ Angle Styles :h1 angle_charmm angle_class2 angle_cosine + angle_cosine_buck6d angle_cosine_delta angle_cosine_periodic angle_cosine_shift diff --git a/doc/src/atom_modify.txt b/doc/src/atom_modify.txt index d5c82f16ac..1dc0fa6bfb 100644 --- a/doc/src/atom_modify.txt +++ b/doc/src/atom_modify.txt @@ -16,7 +16,7 @@ atom_modify keyword values ... :pre one or more keyword/value pairs may be appended :ulb,l keyword = {id} or {map} or {first} or {sort} :l {id} value = {yes} or {no} - {map} value = {array} or {hash} + {map} value = {yes} or {array} or {hash} {first} value = group-ID = group whose atoms will appear first in internal atom lists {sort} values = Nfreq binsize Nfreq = sort atoms spatially every this many time steps @@ -25,8 +25,8 @@ keyword = {id} or {map} or {first} or {sort} :l [Examples:] -atom_modify map hash -atom_modify map array sort 10000 2.0 +atom_modify map yes +atom_modify map hash sort 10000 2.0 atom_modify first colloid :pre [Description:] @@ -62,29 +62,33 @@ switch. This is described in "Section 2.2"_Section_start.html#start_2 of the manual. If atom IDs are not used, they must be specified as 0 for all atoms, e.g. in a data or restart file. -The {map} keyword determines how atom ID lookup is done for molecular -atom styles. Lookups are performed by bond (angle, etc) routines in -LAMMPS to find the local atom index associated with a global atom ID. +The {map} keyword determines how atoms with specific IDs are found +when required. An example are the bond (angle, etc) methods which +need to find the local index of an atom with a specific global ID +which is a bond (angle, etc) partner. LAMMPS performs this operation +efficiently by creating a "map", which is either an {array} or {hash} +table, as descibed below. -When the {array} value is used, each processor stores a lookup table -of length N, where N is the largest atom ID in the system. This is a +When the {map} keyword is not specified in your input script, LAMMPS +only creates a map for "atom_styles"_atom_style.html for molecular +systems which have permanent bonds (angles, etc). No map is created +for atomic systems, since it is normally not needed. However some +LAMMPS commands require a map, even for atomic systems, and will +generate an error if one does not exist. The {map} keyword thus +allows you to force the creation of a map. The {yes} value will +create either an {array} or {hash} style map, as explained in the next +paragraph. The {array} and {hash} values create an atom-style or +hash-style map respectively. + +For an {array}-style map, each processor stores a lookup table of +length N, where N is the largest atom ID in the system. This is a fast, simple method for many simulations, but requires too much memory -for large simulations. The {hash} value uses a hash table to perform -the lookups. This can be slightly slower than the {array} method, but -its memory cost is proportional to the number of atoms owned by a -processor, i.e. N/P when N is the total number of atoms in the system -and P is the number of processors. - -When this setting is not specified in your input script, LAMMPS -creates a map, if one is needed, as an array or hash. See the -discussion of default values below for how LAMMPS chooses which kind -of map to build. Note that atomic systems do not normally need to -create a map. However, even in this case some LAMMPS commands will -create a map to find atoms (and then destroy it), or require a -permanent map. An example of the former is the "velocity loop -all"_velocity.html command, which uses a map when looping over all -atoms and insuring the same velocity values are assigned to an atom -ID, no matter which processor owns it. +for large simulations. For a {hash}-style map, a hash table is +created on each processor, which finds an atom ID in constant time +(independent of the global number of atom IDs). It can be slightly +slower than the {array} map, but its memory cost is proportional to +the number of atoms owned by a processor, i.e. N/P when N is the total +number of atoms in the system and P is the number of processors. The {first} keyword allows a "group"_group.html to be specified whose atoms will be maintained as the first atoms in each processor's list diff --git a/doc/src/atom_style.txt b/doc/src/atom_style.txt index 077636dfd1..49d9dde791 100644 --- a/doc/src/atom_style.txt +++ b/doc/src/atom_style.txt @@ -13,17 +13,19 @@ atom_style command :h3 atom_style style args :pre style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \ - {dpd} or {electron} or {ellipsoid} or {full} or {line} or {meso} or \ - {molecular} or {peri} or {smd} or {sphere} or {tri} or \ - {template} or {hybrid} :ulb,l + {dpd} or {edpd} or {mdpd} or {tdpd} or {electron} or {ellipsoid} or \ + {full} or {line} or {meso} or {molecular} or {peri} or {smd} or \ + {sphere} or {tri} or {template} or {hybrid} :ulb,l args = none for any style except the following - {body} args = bstyle bstyle-args - bstyle = style of body particles - bstyle-args = additional arguments specific to the bstyle - see the "body"_body.html doc page for details - {template} args = template-ID - template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command - {hybrid} args = list of one or more sub-styles, each with their args :pre + {body} args = bstyle bstyle-args + bstyle = style of body particles + bstyle-args = additional arguments specific to the bstyle + see the "body"_body.html doc page for details + {tdpd} arg = Nspecies + Nspecies = # of chemical species + {template} arg = template-ID + template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command + {hybrid} args = list of one or more sub-styles, each with their args :pre accelerated styles (with same args) = {angle/kk} or {atomic/kk} or {bond/kk} or {charge/kk} or {full/kk} or {molecular/kk} :l :ule @@ -36,7 +38,8 @@ atom_style full atom_style body nparticle 2 10 atom_style hybrid charge bond atom_style hybrid charge body nparticle 2 5 -atom_style template myMols :pre +atom_style template myMols +atom_style tdpd 2 :pre [Description:] @@ -74,6 +77,9 @@ quantities. {charge} | charge | atomic system with charges | {dipole} | charge and dipole moment | system with dipolar particles | {dpd} | internal temperature and internal energies | DPD particles | +{edpd} | temperature and heat capacity | eDPD particles | +{mdpd} | density | mDPD particles | +{tdpd} | chemical concentration | tDPD particles | {electron} | charge and spin and eradius | electronic force field | {ellipsoid} | shape, quaternion, angular momentum | aspherical particles | {full} | molecular + charge | bio-molecules | @@ -145,6 +151,19 @@ properties with internal temperature (dpdTheta), internal conductive energy (uCond), internal mechanical energy (uMech), and internal chemical energy (uChem). +The {edpd} style is for energy-conserving dissipative particle +dynamics (eDPD) particles which store a temperature (edpd_temp), and +heat capacity(edpd_cv). + +The {mdpd} style is for many-body dissipative particle dynamics (mDPD) +particles which store a density (rho) for considering +density-dependent many-body interactions. + +The {tdpd} style is for transport dissipative particle dynamics (tDPD) +particles which store a set of chemical concentration. An integer +"cc_species" is required to specify the number of chemical species +involved in a tDPD system. + The {meso} style is for smoothed particle hydrodynamics (SPH) particles which store a density (rho), energy (e), and heat capacity (cv). @@ -284,6 +303,11 @@ force fields"_pair_eff.html. The {dpd} style is part of the USER-DPD package for dissipative particle dynamics (DPD). +The {edpd}, {mdpd}, and {tdpd} styles are part of the USER-MESO package +for energy-conserving dissipative particle dynamics (eDPD), many-body +dissipative particle dynamics (mDPD), and transport dissipative particle +dynamics (tDPD), respectively. + The {meso} style is part of the USER-SPH package for smoothed particle hydrodynamics (SPH). See "this PDF guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS. diff --git a/doc/src/body.txt b/doc/src/body.txt index d44f82d4cc..344e5b1d65 100644 --- a/doc/src/body.txt +++ b/doc/src/body.txt @@ -6,7 +6,7 @@ :line -Body particles :h3 +Body particles :h1 [Overview:] @@ -261,7 +261,7 @@ For images created by the "dump image"_dump_image.html command, if the polygon consisting of N line segments. Note that the line segments are drawn between the N vertices, which does not correspond exactly to the physical extent of the body (because the "pair_style -rounded/polygon"_pair_body_rounded_polygon.cpp defines finite-size +rounded/polygon"_pair_body_rounded_polygon.html defines finite-size spheres at those point and the line segments between the spheres are tangent to the spheres). The drawn diameter of each line segment is determined by the {bflag1} parameter for the {body} keyword. The diff --git a/doc/src/bond_gromos.txt b/doc/src/bond_gromos.txt new file mode 100644 index 0000000000..cc3ff75878 --- /dev/null +++ b/doc/src/bond_gromos.txt @@ -0,0 +1,73 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +bond_style gromos command :h3 +bond_style gromos/omp command :h3 + +[Syntax:] + +bond_style gromos :pre + +[Examples:] + +bond_style gromos +bond_coeff 5 80.0 1.2 :pre + +[Description:] + +The {gromos} bond style uses the potential + +:c,image(Eqs/bond_gromos.jpg) + +where r0 is the equilibrium bond distance. Note that the usual 1/4 +factor is included in K. + +The following coefficients must be defined for each bond type via the +"bond_coeff"_bond_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +K (energy/distance^4) +r0 (distance) :ul + +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + +[Restrictions:] + +This bond style can only be used if LAMMPS was built with the +MOLECULE package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"bond_coeff"_bond_coeff.html, "delete_bonds"_delete_bonds.html + +[Default:] none diff --git a/doc/src/bonds.txt b/doc/src/bonds.txt index 169d56ecbe..d33515eb88 100644 --- a/doc/src/bonds.txt +++ b/doc/src/bonds.txt @@ -8,6 +8,7 @@ Bond Styles :h1 bond_class2 bond_fene bond_fene_expand + bond_gromos bond_harmonic bond_harmonic_shift bond_harmonic_shift_cut diff --git a/doc/src/commands.txt b/doc/src/commands.txt index 7889ea5e7a..5fb06f2011 100644 --- a/doc/src/commands.txt +++ b/doc/src/commands.txt @@ -32,6 +32,7 @@ Commands :h1 dimension displace_atoms dump + dump_cfg_uef dump_h5md dump_image dump_modify @@ -92,6 +93,7 @@ Commands :h1 tad temper temper_grem + temper_npt thermo thermo_modify thermo_style diff --git a/doc/src/compute.txt b/doc/src/compute.txt index eed190aeb2..c06735d28e 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -169,6 +169,7 @@ by users which are included in the LAMMPS distribution. The list of these with links to the individual styles are given in the compute section of "this page"_Section_commands.html#cmd_5. +"aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom "angle/local"_compute_bond_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk "body/local"_compute_body_local.html - attributes of body sub-particles @@ -191,6 +192,7 @@ section of "this page"_Section_commands.html#cmd_5. "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles "erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle "event/displace"_compute_event_displace.html - detect event on atom displacement +"fragment/atom"_compute_cluster_atom.html - fragment ID for each atom "group/group"_compute_group_group.html - energy/force between two groups of atoms "gyration"_compute_gyration.html - radius of gyration of group of atoms "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk diff --git a/doc/src/compute_cluster_atom.txt b/doc/src/compute_cluster_atom.txt index 147d06c2a8..94113de5f2 100644 --- a/doc/src/compute_cluster_atom.txt +++ b/doc/src/compute_cluster_atom.txt @@ -7,37 +7,62 @@ :line compute cluster/atom command :h3 +compute fragment/atom command :h3 +compute aggregate/atom command :h3 [Syntax:] -compute ID group-ID cluster/atom cutoff :pre +compute ID group-ID cluster/atom cutoff +compute ID group-ID fragment/atom +compute ID group-ID aggregate/atom cutoff :pre ID, group-ID are documented in "compute"_compute.html command -cluster/atom = style name of this compute command +{cluster/atom} or {fragment/atom} or {aggregate/atom} = style name of this compute command cutoff = distance within which to label atoms as part of same cluster (distance units) :ul [Examples:] -compute 1 all cluster/atom 1.0 :pre +compute 1 all cluster/atom 3.5 +compute 1 all fragment/atom :pre +compute 1 all aggregate/atom 3.5 :pre [Description:] -Define a computation that assigns each atom a cluster ID. +Define a computation that assigns each atom a cluster, fragment, +or aggregate ID. A cluster is defined as a set of atoms, each of which is within the cutoff distance from one or more other atoms in the cluster. If an atom has no neighbors within the cutoff distance, then it is a 1-atom -cluster. The ID of every atom in the cluster will be the smallest -atom ID of any atom in the cluster. +cluster. + +A fragment is similarly defined as a set of atoms, each of +which has an explicit bond (i.e. defined via a "data file"_read_data.html, +the "create_bonds"_create_bonds.html command, or through fixes like +"fix bond/create"_fix_bond_create.html, "fix bond/swap"_fix_bond_swap.html, +or "fix bond/break"_fix_bond_break.html). The cluster ID or fragment ID +of every atom in the cluster will be set to the smallest atom ID of any atom +in the cluster or fragment, respectively. + +An aggregate is defined by combining the rules for clusters and +fragments, i.e. a set of atoms, where each of it is within the cutoff +distance from one or more atoms within a fragment that is part of +the same cluster. This measure can be used to track molecular assemblies +like micelles. Only atoms in the compute group are clustered and assigned cluster -IDs. Atoms not in the compute group are assigned a cluster ID = 0. +IDs. Atoms not in the compute group are assigned a cluster ID = 0. +For fragments, only bonds where [both] atoms of the bond are included +in the compute group are assigned to fragments, so that only fragments +are detected where [all] atoms are in the compute group. Thus atoms +may be included in the compute group, yes still have a fragment ID of 0. -The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (i.e. each time a snapshot of atoms -is dumped). Thus it can be inefficient to compute/dump this quantity -too frequently or to have multiple compute/dump commands, each of a -{cluster/atom} style. +For computes {cluster/atom} and {aggregate/atom} the neighbor list needed +to compute this quantity is constructed each time the calculation is +performed (i.e. each time a snapshot of atoms is dumped). Thus it can be +inefficient to compute/dump this quantity too frequently or to have +multiple compute/dump commands, each of a {cluster/atom} or +{aggregate/atom} style. NOTE: If you have a bonded system, then the settings of "special_bonds"_special_bonds.html command can remove pairwise diff --git a/doc/src/compute_dihedral_local.txt b/doc/src/compute_dihedral_local.txt index 91370a947a..865e86fddb 100644 --- a/doc/src/compute_dihedral_local.txt +++ b/doc/src/compute_dihedral_local.txt @@ -27,8 +27,8 @@ compute 1 all dihedral/local phi :pre Define a computation that calculates properties of individual dihedral interactions. The number of datums generated, aggregated across all -processors, equals the number of angles in the system, modified by the -group parameter as explained below. +processors, equals the number of dihedral angles in the system, modified +by the group parameter as explained below. The value {phi} is the dihedral angle, as defined in the diagram on the "dihedral_style"_dihedral_style.html doc page. diff --git a/doc/src/compute_edpd_temp_atom.txt b/doc/src/compute_edpd_temp_atom.txt new file mode 100644 index 0000000000..5b8c8ebd67 --- /dev/null +++ b/doc/src/compute_edpd_temp_atom.txt @@ -0,0 +1,62 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute edpd/temp/atom command :h3 + +[Syntax:] + +compute ID group-ID edpd/temp/atom :pre + +ID, group-ID are documented in "compute"_compute.html command +edpd/temp/atom = style name of this compute command :ul + +[Examples:] + +compute 1 all edpd/temp/atom :pre + +[Description:] + +Define a computation that calculates the per-atom temperature +for each eDPD particle in a group. + +The temperature is a local temperature derived from the internal energy +of each eDPD particle based on the local equilibrium hypothesis. +For more details please see "(Espanol1997)"_#Espanol1997 and +"(Li2014)"_#Li2014a. + +[Output info:] + +This compute calculates a per-atom vector, which can be accessed by +any command that uses per-atom values from a compute as input. See +"Section 6.15"_Section_howto.html#howto_15 for an overview of +LAMMPS output options. + +The per-atom vector values will be in temperature "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_style edpd"_pair_meso.html + +[Default:] none + +:line + +:link(Espanol1997) +[(Espanol1997)] Espanol, Europhys Lett, 40(6): 631-636 (1997). DOI: +10.1209/epl/i1997-00515-8 + +:link(Li2014a) +[(Li2014)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: +113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003. + diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt index 70c7ef68f7..adf11dcfcf 100644 --- a/doc/src/compute_orientorder_atom.txt +++ b/doc/src/compute_orientorder_atom.txt @@ -67,7 +67,7 @@ parameters. This is followed by that number of integers giving the degree of each order parameter. Because {Q}2 and all odd-degree order parameters are zero for atoms in cubic crystals (see "Steinhardt"_#Steinhardt), the default order parameters are {Q}4, -{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn}=12, {Q}4 +{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn} =12, {Q}4 = sqrt(7/3)/8 = 0.19094.... The numerical values of all order parameters up to {Q}12 for a range of commonly encountered high-symmetry structures are given in Table I of "Mickel et diff --git a/doc/src/compute_pressure_uef.txt b/doc/src/compute_pressure_uef.txt new file mode 100644 index 0000000000..5b252b369d --- /dev/null +++ b/doc/src/compute_pressure_uef.txt @@ -0,0 +1,61 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute pressure/uef command :h3 + +[Syntax:] + +compute ID group-ID pressure/uef temp-ID keyword ... :pre + +ID, group-ID are documented in "compute"_compute.html command +pressure/uef = style name of this compute command +temp-ID = ID of compute that calculates temperature, can be NULL if not needed +zero or more keywords may be appended +keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul + +[Examples:] + +compute 1 all pressure/uef my_temp_uef +compute 2 all pressure/uef my_temp_uef virial :pre + +[Description:] + +This command is used to compute the pressure tensor in +the reference frame of the applied flow field when +"fix nvt/uef"_fix_nh_uef.html" or +"fix npt/uef"_fix_nh_uef.html" is used. +It is not necessary to use this command to compute the scalar +value of the pressure. A "compute pressure"_compute_pressure.html +may be used for that purpose. + +The keywords and output information are documented in +"compute_pressure"_compute_pressure.html. + +[Restrictions:] + +This fix is part of the USER-UEF package. It is only enabled if +LAMMPS was built with that package. See the +"Making LAMMPS"_Section_start.html#start_3 section for more info. + +This command can only be used when "fix nvt/uef"_fix_nh_uef.html +or "fix npt/uef"_fix_nh_uef.html is active. + +The kinetic contribution to the pressure tensor +will be accurate only when +the compute specified by {temp-ID} is a +"compute temp/uef"_compute_temp_uef.html. + +[Related commands:] + +"compute pressure"_compute_pressure.html, +"fix nvt/uef"_fix_nh_uef.html, +"compute temp/uef"_compute_temp_uef.html + +[Default:] none + + diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt index defd98d520..1c3787e696 100644 --- a/doc/src/compute_sna_atom.txt +++ b/doc/src/compute_sna_atom.txt @@ -224,7 +224,7 @@ block contains six sub-blocks corresponding to the {xx}, {yy}, {zz}, notation. Each of these sub-blocks contains one column for each bispectrum component, the same as for compute {sna/atom} -For example, if {K}=30 and ntypes=1, the number of columns in the per-atom +For example, if {K} =30 and ntypes=1, the number of columns in the per-atom arrays generated by {sna/atom}, {snad/atom}, and {snav/atom} are 30, 90, and 180, respectively. With {quadratic} value=1, the numbers of columns are 930, 2790, and 5580, respectively. diff --git a/doc/src/compute_tdpd_cc_atom.txt b/doc/src/compute_tdpd_cc_atom.txt new file mode 100644 index 0000000000..a6a12dc52c --- /dev/null +++ b/doc/src/compute_tdpd_cc_atom.txt @@ -0,0 +1,60 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute tdpd/cc/atom command :h3 + +[Syntax:] + +compute ID group-ID tdpd/cc/atom index :pre + +ID, group-ID are documented in "compute"_compute.html command +tdpd/cc/atom = style name of this compute command +index = index of chemical species (1 to Nspecies) :ul + +[Examples:] + +compute 1 all tdpd/cc/atom 2 :pre + +[Description:] + +Define a computation that calculates the per-atom chemical +concentration of a specified species for each tDPD particle in a +group. + +The chemical concentration of each species is defined as the number of +molecules carried by a tDPD particle for dilute solution. For more +details see "(Li2015)"_#Li2015a. + +[Output info:] + +This compute calculates a per-atom vector, which can be accessed by +any command that uses per-atom values from a compute as input. See +"Section 6.15"_Section_howto.html#howto_15 for an overview of +LAMMPS output options. + +The per-atom vector values will be in the units of chemical species +per unit mass. + +[Restrictions:] + +This compute is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_style tdpd"_pair_meso.html + +[Default:] none + +:line + +:link(Li2015a) +[(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: +014101 (2015). DOI: 10.1063/1.4923254 + diff --git a/doc/src/compute_temp_uef.txt b/doc/src/compute_temp_uef.txt new file mode 100644 index 0000000000..acd3a6218d --- /dev/null +++ b/doc/src/compute_temp_uef.txt @@ -0,0 +1,52 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute temp/uef command :h3 + +[Syntax:] + +compute ID group-ID temp/uef :pre + +ID, group-ID are documented in "compute"_compute.html command +temp/uef = style name of this compute command :ul + +[Examples:] + +compute 1 all temp/uef +compute 2 sel temp/uef :pre + +[Description:] + +This command is used to compute the kinetic energy tensor in +the reference frame of the applied flow field when +"fix nvt/uef"_fix_nh_uef.html" or +"fix npt/uef"_fix_nh_uef.html" is used. +It is not necessary to use this command to compute the scalar +value of the temperature. A "compute temp"_compute_temp.html +may be used for that purpose. + +Output information for this command can be found in the +documentation for "compute temp"_compute_temp.html. + +[Restrictions:] + +This fix is part of the USER-UEF package. It is only enabled if +LAMMPS was built with that package. See the +"Making LAMMPS"_Section_start.html#start_3 section for more info. + +This command can only be used when "fix nvt/uef"_fix_nh_uef.html +or "fix npt/uef"_fix_nh_uef.html is active. + +[Related commands:] + +"compute temp"_compute_temp.html, +"fix nvt/uef"_fix_nh_uef.html, +"compute pressure/uef"_compute_pressure_uef.html + + +[Default:] none diff --git a/doc/src/compute_voronoi_atom.txt b/doc/src/compute_voronoi_atom.txt index d084fcee66..a280b2b151 100644 --- a/doc/src/compute_voronoi_atom.txt +++ b/doc/src/compute_voronoi_atom.txt @@ -217,7 +217,7 @@ This compute is part of the VORONOI package. It is only enabled if LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. -It also requiers you have a copy of the Voro++ library built and +It also requires you have a copy of the Voro++ library built and installed on your system. See instructions on obtaining and installing the Voro++ software in the src/VORONOI/README file. diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 5a6ca66c46..1b64e2e5b4 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -30,6 +30,7 @@ Computes :h1 compute_displace_atom compute_dpd compute_dpd_atom + compute_edpd_temp_atom compute_erotate_asphere compute_erotate_rigid compute_erotate_sphere @@ -64,6 +65,7 @@ Computes :h1 compute_pe_atom compute_plasticity_atom compute_pressure + compute_pressure_uef compute_property_atom compute_property_chunk compute_property_local @@ -95,6 +97,7 @@ Computes :h1 compute_sna_atom compute_stress_atom compute_tally + compute_tdpd_cc_atom compute_temp compute_temp_asphere compute_temp_body @@ -112,6 +115,7 @@ Computes :h1 compute_temp_region_eff compute_temp_rotate compute_temp_sphere + compute_temp_uef compute_ti compute_torque_chunk compute_vacf diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt index 7182f001d4..37e7cc1892 100644 --- a/doc/src/create_atoms.txt +++ b/doc/src/create_atoms.txt @@ -37,9 +37,9 @@ keyword = {mol} or {basis} or {insert} or {remap} or {var} or {set} or {units} : {set} values = dim name dim = {x} or {y} or {z} name = name of variable to set with x, y, or z atom position - {rotate} values = Rx Ry Rz theta - Rx,Ry,Rz = rotation vector for single molecule + {rotate} values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) + Rx,Ry,Rz = rotation vector for single molecule {units} value = {lattice} or {box} {lattice} = the geometry is defined in lattice units {box} = the geometry is defined in simulation box units :pre @@ -233,28 +233,30 @@ the sinusoid would appear to be "smoother". Also note the use of the converts lattice spacings to distance. Click on the image for a larger version. +dimension 2 variable x equal 100 variable y equal 25 lattice hex 0.8442 region box block 0 $x 0 $y -0.5 0.5 create_box 1 box :pre -variable xx equal 0.0 -variable yy equal 0.0 +variable xx internal 0.0 +variable yy internal 0.0 variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" -create_atoms 1 box var v set x xx set y yy :pre +create_atoms 1 box var v set x xx set y yy +write_dump all atom sinusoid.lammpstrj :pre :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) -The {rotate} keyword can be used with the {single} style, when adding -a single molecule to specify the orientation at which the molecule is -inserted. The axis of rotation is determined by the rotation vector -(Rx,Ry,Rz) that goes through the insertion point. The specified -{theta} determines the angle of rotation around that axis. Note that -the direction of rotation for the atoms around the rotation axis is -consistent with the right-hand rule: if your right-hand's thumb points -along {R}, then your fingers wrap around the axis in the direction of -rotation. +The {rotate} keyword can only be used with the {single} style and +when adding a single molecule. It allows to specify the orientation +at which the molecule is inserted. The axis of rotation is +determined by the rotation vector (Rx,Ry,Rz) that goes through the +insertion point. The specified {theta} determines the angle of +rotation around that axis. Note that the direction of rotation for +the atoms around the rotation axis is consistent with the right-hand +rule: if your right-hand's thumb points along {R}, then your fingers +wrap around the axis in the direction of rotation. The {units} keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the {single} diff --git a/doc/src/create_bonds.txt b/doc/src/create_bonds.txt index 5a87852169..6af69214d3 100644 --- a/doc/src/create_bonds.txt +++ b/doc/src/create_bonds.txt @@ -18,7 +18,7 @@ style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l group2-ID = ID of second group, bonds will be between atoms in the 2 groups btype = bond type of created bonds rmin = minimum distance between pair of atoms to bond together - rmax = minimum distance between pair of atoms to bond together + rmax = maximum distance between pair of atoms to bond together {single/bond} args = btype batom1 batom2 btype = bond type of new bond batom1,batom2 = atom IDs for two atoms in bond diff --git a/doc/src/dihedral_fourier.txt b/doc/src/dihedral_fourier.txt index da892b59da..0accbb22bf 100644 --- a/doc/src/dihedral_fourier.txt +++ b/doc/src/dihedral_fourier.txt @@ -7,6 +7,7 @@ :line dihedral_style fourier command :h3 +dihedral_style fourier/intel command :h3 dihedral_style fourier/omp command :h3 [Syntax:] diff --git a/doc/src/dump.txt b/doc/src/dump.txt index 69a00eb473..1e6acc67e6 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -45,7 +45,7 @@ args = list of arguments for a particular style :l {xyz/gz} args = none {xyz/mpiio} args = none :pre -{custom} or {custom/gz} or {custom/mpiio} args = list of atom attributes :l +{custom} or {custom/gz} or {custom/mpiio} or {netcdf} or {netcdf/mpiio} args = list of atom attributes :l possible attributes = id, mol, proc, procp1, type, element, mass, x, y, z, xs, ys, zs, xu, yu, zu, xsu, ysu, zsu, ix, iy, iz, @@ -649,20 +649,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. The {xtc} style is part of the MISC package. It is only enabled if LAMMPS was built with that package. See the "Making -LAMMPS"_Section_start.html#start_3 section for more info. This is -because some machines may not support the low-level XDR data format -that XTC files are written with, which will result in a compile-time -error when a low-level include file is not found. Putting this style -in a package makes it easy to exclude from a LAMMPS build for those -machines. However, the MISC package also includes two compatibility -header files and associated functions, which should be a suitable -substitute on machines that do not have the appropriate native header -files. This option can be invoked at build time by adding --DLAMMPS_XDR to the CCFLAGS variable in the appropriate low-level -Makefile, e.g. src/MAKE/Makefile.foo. This compatibility mode has -been tested successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L -machines and should also work on IBM BG/P, and Windows XP/Vista/7 -machines. +LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] diff --git a/doc/src/dump_cfg_uef.txt b/doc/src/dump_cfg_uef.txt new file mode 100644 index 0000000000..e257f9c4f1 --- /dev/null +++ b/doc/src/dump_cfg_uef.txt @@ -0,0 +1,53 @@ + "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +dump cfg/uef command :h3 + +[Syntax:] + +dump ID group-ID cfg/uef N file mass type xs ys zs args :pre + +ID = user-assigned name for the dump :ulb,l +group-ID = ID of the group of atoms to be dumped :l +N = dump every this many timesteps :l +file = name of file to write dump info to :l +args = same as args for "dump custom"_dump.html :pre + +:ule + +[Examples:] + +dump 1 all cfg/uef 10 dump.*.cfg mass type xs ys zs +dump 2 all cfg/uef 100 dump.*.cfg mass type xs ys zs id c_stress :pre + +[Description:] + +This command is used to dump atomic coordinates in the +reference frame of the applied flow field when +"fix nvt/uef"_fix_nh_uef.html or +"fix npt/uef"_fix_nh_uef.html or is used. Only the atomic +coordinates and frame-invariant scalar quantities +will be in the flow frame. If velocities are selected +as output, for example, they will not be in the same +reference frame as the atomic positions. + +[Restrictions:] + +This fix is part of the USER-UEF package. It is only enabled if +LAMMPS was built with that package. See the +"Making LAMMPS"_Section_start.html#start_3 section for more info. + +This command can only be used when "fix nvt/uef"_fix_nh_uef.html +or "fix npt/uef"_fix_nh_uef.html is active. + +[Related commands:] + +"dump"_dump.html, +"fix nvt/uef"_fix_nh_uef.html + +[Default:] none diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index 2ea1da3db3..db727c2d4f 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -15,8 +15,9 @@ dump_modify dump-ID keyword values ... :pre dump-ID = ID of dump to modify :ulb,l one or more keyword/value pairs may be appended :l these keywords apply to various dump styles :l -keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l - {append} arg = {yes} or {no} or {at} N +keyword = {append} or {at} or {buffer} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l + {append} arg = {yes} or {no} + {at} arg = N N = index of frame written upon first dump {buffer} arg = {yes} or {no} {element} args = E1 E2 ... EN, where N = # of atom types @@ -141,13 +142,18 @@ and {dcd}. It also applies only to text output files, not to binary or gzipped or image/movie files. If specified as {yes}, then dump snapshots are appended to the end of an existing dump file. If specified as {no}, then a new dump file will be created which will -overwrite an existing file with the same name. If the {at} option is present -({netcdf} only), then the frame to append to can be specified. Negative values -are counted from the end of the file. This keyword can only take effect if the -dump_modify command is used after the "dump"_dump.html command, but before the -first command that causes dump snapshots to be output, e.g. a "run"_run.html or -"minimize"_minimize.html command. Once the dump file has been opened, this -keyword has no further effect. +overwrite an existing file with the same name. + +:line + +The {at} keyword only applies to the {netcdf} dump style. It can only +be used if the {append yes} keyword is also used. The {N} argument is +the index of which frame to append to. A negative value can be +specified for {N}, which means a frame counted from the end of the +file. The {at} keyword can only be used if the dump_modify command is +before the first command that causes dump snapshots to be output, +e.g. a "run"_run.html or "minimize"_minimize.html command. Once the +dump file has been opened, this keyword has no further effect. :line diff --git a/doc/src/dump_netcdf.txt b/doc/src/dump_netcdf.txt index 63568137a6..70111a36a8 100644 --- a/doc/src/dump_netcdf.txt +++ b/doc/src/dump_netcdf.txt @@ -25,7 +25,8 @@ args = list of atom attributes, same as for "dump_style custom"_dump.html :l,ule dump 1 all netcdf 100 traj.nc type x y z vx vy vz dump_modify 1 append yes at -1 thermo yes -dump 1 all netcdf/mpiio 1000 traj.nc id type x y z :pre +dump 1 all netcdf/mpiio 1000 traj.nc id type x y z +dump 1 all netcdf 1000 traj.*.nc id type x y z :pre [Description:] @@ -73,4 +74,3 @@ section for more info. [Related commands:] "dump"_dump.html, "dump_modify"_dump_modify.html, "undump"_undump.html - diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 464eab3169..e54a918cd0 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -193,6 +193,7 @@ of "this page"_Section_commands.html#cmd_5. "halt"_fix_halt.html - terminate a dynamics run or minimization "heat"_fix_heat.html - add/subtract momentum-conserving heat "indent"_fix_indent.html - impose force due to an indenter +"latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code "langevin"_fix_langevin.html - Langevin temperature control "lineforce"_fix_lineforce.html - constrain atoms to move in a line "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms diff --git a/doc/src/fix_addforce.txt b/doc/src/fix_addforce.txt index 1cc0a15332..b2ac95eabb 100644 --- a/doc/src/fix_addforce.txt +++ b/doc/src/fix_addforce.txt @@ -139,6 +139,11 @@ forces added by this fix in a consistent manner. I.e. there is a decrease in potential energy when atoms move in the direction of the added force. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the added forces on atoms to the +system's virial as part of "thermodynamic output"_thermo_style.html. +The default is {virial no} + The "fix_modify"_fix_modify.html {respa} option is supported by this fix. This allows to set at which level of the "r-RESPA"_run_style.html integrator the fix is adding its forces. Default is the outermost diff --git a/doc/src/fix_atc.txt b/doc/src/fix_atc.txt index 75a82f063a..49014f0591 100644 --- a/doc/src/fix_atc.txt +++ b/doc/src/fix_atc.txt @@ -90,13 +90,11 @@ likewise for this post-processing example: run 1000 :pre the mesh's linear interpolation functions can be used as the localization function - by using the field option: +by using the field option: fix AtC internal atc field - fix_modify AtC mesh create 1 1 1 box p p p - - ... + ... :pre Note coupling and post-processing can be combined in the same simulations using separate fixes. @@ -108,11 +106,10 @@ No information about this fix is written to "binary restart files"_restart.html. [Restrictions:] -Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. +Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. In addition, currently: -Currently, -- the coupling is restricted to thermal physics -- the FE computations are done in serial on each processor. :ul +the coupling is restricted to thermal physics :ulb,l +the FE computations are done in serial on each processor. :l,ule [Related commands:] diff --git a/doc/src/fix_bond_create.txt b/doc/src/fix_bond_create.txt index a44c3103dd..c0045ac0f0 100644 --- a/doc/src/fix_bond_create.txt +++ b/doc/src/fix_bond_create.txt @@ -150,10 +150,9 @@ atoms. Note that adding a single bond always adds a new 1st neighbor but may also induce *many* new 2nd and 3rd neighbors, depending on the molecular topology of your system. The "extra special per atom" parameter must typically be set to allow for the new maximum total -size (1st + 2nd + 3rd neighbors) of this per-atom list. There are 3 +size (1st + 2nd + 3rd neighbors) of this per-atom list. There are 2 ways to do this. See the "read_data"_read_data.html or -"create_box"_create_box.html or "special_bonds extra" commands for -details. +"create_box"_create_box.html commands for details. NOTE: Even if you do not use the {atype}, {dtype}, or {itype} keywords, the list of topological neighbors is updated for atoms diff --git a/doc/src/fix_cmap.txt b/doc/src/fix_cmap.txt index 2b14a20c1d..f8de2b4efe 100644 --- a/doc/src/fix_cmap.txt +++ b/doc/src/fix_cmap.txt @@ -97,6 +97,11 @@ The "fix_modify"_fix_modify.html {energy} option is supported by this fix to add the potential "energy" of the CMAP interactions system's potential energy as part of "thermodynamic output"_thermo_style.html. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the interaction between atoms to +the system's virial as part of "thermodynamic output"_thermo_style.html. +The default is {virial yes} + This fix computes a global scalar which can be accessed by various "output commands"_Section_howto.html#howto_15. The scalar is the potential energy discussed above. The scalar value calculated by this @@ -115,6 +120,10 @@ quantity being minimized), you MUST enable the [Restrictions:] +To function as expected this fix command must be issued {before} a +"read_data"_read_data.html command but {after} a +"read_restart"_read_restart.html command. + This fix can only be used if LAMMPS was built with the MOLECULE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. diff --git a/doc/src/fix_controller.txt b/doc/src/fix_controller.txt index cd4d6adfdf..cfb26138fd 100644 --- a/doc/src/fix_controller.txt +++ b/doc/src/fix_controller.txt @@ -83,7 +83,7 @@ the following dynamic equation: :c,image(Eqs/fix_controller1.jpg) where {c} is the continuous time analog of the control variable, -{e}={pvar}-{setpoint} is the error in the process variable, and +{e} ={pvar}-{setpoint} is the error in the process variable, and {alpha}, {Kp}, {Ki}, and {Kd} are constants set by the corresponding keywords described above. The discretized version of this equation is: @@ -106,10 +106,10 @@ the value of {alpha} to reflect this, while leaving {Kp}, {Ki}, and When choosing the values of the four constants, it is best to first pick a value and sign for {alpha} that is consistent with the magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp} -should then be tested over a large positive range keeping {Ki}={Kd}=0. +should then be tested over a large positive range keeping {Ki} = {Kd} =0. A good value for {Kp} will produce a fast response in {pvar}, without overshooting the {setpoint}. For many applications, proportional -feedback is sufficient, and so {Ki}={Kd}=0 can be used. In cases where +feedback is sufficient, and so {Ki} = {Kd} =0 can be used. In cases where there is a substantial lag time in the response of {pvar} to a change in {cvar}, this can be counteracted by increasing {Kd}. In situations where {pvar} plateaus without reaching {setpoint}, this can be diff --git a/doc/src/fix_deform.txt b/doc/src/fix_deform.txt index 63d872eded..c870c73bdc 100644 --- a/doc/src/fix_deform.txt +++ b/doc/src/fix_deform.txt @@ -86,11 +86,16 @@ Change the volume and/or shape of the simulation box during a dynamics run. Orthogonal simulation boxes have 3 adjustable parameters (x,y,z). Triclinic (non-orthogonal) simulation boxes have 6 adjustable parameters (x,y,z,xy,xz,yz). Any or all of them can be -adjusted independently and simultaneously by this command. This fix -can be used to perform non-equilibrium MD (NEMD) simulations of a -continuously strained system. See the "fix +adjusted independently and simultaneously by this command. + +This fix can be used to perform non-equilibrium MD (NEMD) simulations +of a continuously strained system. See the "fix nvt/sllod"_fix_nvt_sllod.html and "compute -temp/deform"_compute_temp_deform.html commands for more details. +temp/deform"_compute_temp_deform.html commands for more details. Note +that simulation of a continuously extended system (extensional flow) +can be modeled using the "USER-UEF +package"_Section_packages.html#USER-UEF and its "fix +commands"_fix_nh_uef.html. For the {x}, {y}, {z} parameters, the associated dimension cannot be shrink-wrapped. For the {xy}, {yz}, {xz} parameters, the associated diff --git a/doc/src/fix_dpd_energy.txt b/doc/src/fix_dpd_energy.txt index ed49e5a671..1c10d954d6 100644 --- a/doc/src/fix_dpd_energy.txt +++ b/doc/src/fix_dpd_energy.txt @@ -7,6 +7,7 @@ :line fix dpd/energy command :h3 +fix dpd/energy/kk command :h3 [Syntax:] @@ -46,6 +47,29 @@ examples/USER/dpd directory. :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/fix_dpd_source.txt b/doc/src/fix_dpd_source.txt new file mode 100644 index 0000000000..b6decc657c --- /dev/null +++ b/doc/src/fix_dpd_source.txt @@ -0,0 +1,101 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix edpd/source command :h3 +fix tdpd/source command :h3 + +[Syntax:] + +fix ID group-ID edpd/source keyword values ... +fix ID group-ID tdpd/source cc_index keyword values ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +edpd/source or tdpd/source = style name of this fix command :l +index (only specified for tdpd/source) = index of chemical species (1 to Nspecies) :l +keyword = {sphere} or {cuboid} :l + {sphere} values = cx,cy,cz,radius,source + cx,cy,cz = x,y,z center of spherical domain (distance units) + radius = radius of a spherical domain (distance units) + source = heat source or concentration source (flux units, see below) + {cuboid} values = cx,cy,cz,dLx,dLy,dLz,source + cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units) + dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units) + source = heat source or concentration source (flux units, see below) :pre +:ule + +[Examples:] + +fix 1 all edpd/source sphere 0.0 0.0 0.0 5.0 0.01 +fix 1 all edpd/source cuboid 0.0 0.0 0.0 20.0 10.0 10.0 -0.01 +fix 1 all tdpd/source 1 sphere 5.0 0.0 0.0 5.0 0.01 +fix 1 all tdpd/source 2 cuboid 0.0 0.0 0.0 20.0 10.0 10.0 0.01 :pre + +[Description:] + +Fix {edpd/source} adds a heat source as an external heat flux to each +atom in a spherical or cuboid domain, where the {source} is in units +of energy/time. Fix {tdpd/source} adds an external concentration +source of the chemical species specified by {index} as an external +concentration flux for each atom in a spherical or cuboid domain, +where the {source} is in units of mole/volume/time. + +This command can be used to give an additional heat/concentration +source term to atoms in a simulation, such as for a simulation of a +heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014b) +or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015b), as +an analog of a periodic Poiseuille flow problem. + +If the {sphere} keyword is used, the {cx,cy,cz,radius} defines a +spherical domain to apply the source flux to. + +If the {cuboid} keyword is used, the {cx,cy,cz,dLx,dLy,dLz} defines a +cuboid domain to apply the source flux to. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various "output +commands"_Section_howto.html#howto_15. No parameter of this fix can +be used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This fix is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +Fix {edpd/source} must be used with the "pair_style +edpd"_pair_meso.html command. Fix {tdpd/source} must be used with the +"pair_style tdpd"_pair_meso.html command. + +[Related commands:] + +"pair_style edpd"_pair_meso.html, "pair_style tdpd"_pair_meso.html, +"compute edpd/temp/atom"_compute_edpd_temp_atom.html, "compute +tdpd/cc/atom"_compute_tdpd_cc_atom.html + +[Default:] none + +:line + +:link(Li2014b) +[(Li2014)] Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis, +"Energy-conserving dissipative particle dynamics with +temperature-dependent properties", J. Comput. Phys., 265: 113-127 +(2014). DOI: 10.1016/j.jcp.2014.02.003 + +:link(Li2015b) +[(Li2015)] Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis, +"Transport dissipative particle dynamics model for mesoscopic +advection-diffusion-reaction problems", J. Chem. Phys., 143: 014101 +(2015). DOI: 10.1063/1.4923254 diff --git a/doc/src/fix_efield.txt b/doc/src/fix_efield.txt index 9e3d7797d8..5d2b86fe4b 100644 --- a/doc/src/fix_efield.txt +++ b/doc/src/fix_efield.txt @@ -124,6 +124,11 @@ can include the forces added by this fix in a consistent manner. I.e. there is a decrease in potential energy when atoms move in the direction of the added force due to the electric field. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the added forces on atoms to the +system's virial as part of "thermodynamic output"_thermo_style.html. +The default is {virial no} + The "fix_modify"_fix_modify.html {respa} option is supported by this fix. This allows to set at which level of the "r-RESPA"_run_style.html integrator the fix adding its forces. Default is the outermost level. diff --git a/doc/src/fix_eos_table_rx.txt b/doc/src/fix_eos_table_rx.txt index e5e4f772f6..0c87874347 100644 --- a/doc/src/fix_eos_table_rx.txt +++ b/doc/src/fix_eos_table_rx.txt @@ -7,6 +7,7 @@ :line fix eos/table/rx command :h3 +fix eos/table/rx/kk command :h3 [Syntax:] @@ -152,6 +153,29 @@ no 0.93 0.00 0.000 -1.76 :pre :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/fix_external.txt b/doc/src/fix_external.txt index 25158be0db..b28d33446f 100644 --- a/doc/src/fix_external.txt +++ b/doc/src/fix_external.txt @@ -131,6 +131,11 @@ forces added by this fix in a consistent manner. I.e. there is a decrease in potential energy when atoms move in the direction of the added force. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the interactions computed by the +external program to the system's virial as part of "thermodynamic +output"_thermo_style.html. The default is {virial yes} + This fix computes a global scalar which can be accessed by various "output commands"_Section_howto.html#howto_15. The scalar is the potential energy discussed above. The scalar stored by this fix diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt index 405738276f..38f0fb95ce 100644 --- a/doc/src/fix_gcmc.txt +++ b/doc/src/fix_gcmc.txt @@ -26,16 +26,20 @@ zero or more keyword/value pairs may be appended to args :l keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group}, {grouptype}, {intra_energy}, {tfac_insert}, or {overlap_cutoff} {mol} value = template-ID template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command + {mcmoves} values = Patomtrans Pmoltrans Pmolrotate + Patomtrans = proportion of atom translation MC moves + Pmoltrans = proportion of molecule translation MC moves + Pmolrotate = proportion of molecule rotation MC moves {rigid} value = fix-ID fix-ID = ID of "fix rigid/small"_fix_rigid.html command {shake} value = fix-ID fix-ID = ID of "fix shake"_fix_shake.html command {region} value = region-ID - region-ID = ID of region where MC moves are allowed + region-ID = ID of region where GCMC exchanges and MC moves are allowed {maxangle} value = maximum molecular rotation angle (degrees) {pressure} value = pressure of the gas reservoir (pressure units) {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless) - {full_energy} = compute the entire system energy when performing MC moves + {full_energy} = compute the entire system energy when performing GCMC exchanges and MC moves {charge} value = charge of inserted atoms (charge units) {group} value = group-ID group-ID = group-ID for inserted atoms (string) @@ -56,35 +60,43 @@ fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk :pre [Description:] This fix performs grand canonical Monte Carlo (GCMC) exchanges of -atoms or molecules of the given type with an imaginary ideal gas +atoms or molecules with an imaginary ideal gas reservoir at the specified T and chemical potential (mu) as discussed -in "(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html +in "(Frenkel)"_#Frenkel. It also +attempts Monte Carlo (MC) moves (translations and molecule +rotations) within the simulation cell or +region. If used with the "fix nvt"_fix_nh.html command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed. Specific uses include computing isotherms in microporous materials, or computing vapor-liquid coexistence curves. -Every N timesteps the fix attempts a number of GCMC exchanges -(insertions or deletions) of gas atoms or molecules of the given type -between the simulation cell and the imaginary reservoir. It also -attempts a number of Monte Carlo moves (translations and molecule -rotations) of gas of the given type within the simulation cell or -region. The average number of attempted GCMC exchanges is X. The -average number of attempted MC moves is M. M should typically be +Every N timesteps the fix attempts both GCMC exchanges +(insertions or deletions) and MC moves of gas atoms or molecules. +On those timesteps, the average number of attempted GCMC exchanges is X, +while the average number of attempted MC moves is M. +For GCMC exchanges of either molecular or atomic gasses, +these exchanges can be either deletions or insertions, +with equal probability. + +The possible choices for MC moves are translation of an atom, +translation of a molecule, and rotation of a molecule. +The relative amounts of each are determined by the optional +{mcmoves} keyword (see below). +The default behavior is as follows. +If the {mol} keyword is used, only molecule translations +and molecule rotations are performed with equal probability. +Conversely, if the {mol} keyword is not used, only atom +translations are performed. +M should typically be chosen to be approximately equal to the expected number of gas atoms or molecules of the given type within the simulation cell or region, -which will result in roughly one MC translation per atom or molecule +which will result in roughly one MC move per atom or molecule per MC cycle. -For MC moves of molecular gasses, rotations and translations are each -attempted with 50% probability. For MC moves of atomic gasses, -translations are attempted 100% of the time. For MC exchanges of -either molecular or atomic gasses, deletions and insertions are each -attempted with 50% probability. - -All inserted particles are always assigned to two groups: the default -group "all" and the group specified in the fix gcmc command (which can -also be "all"). In addition, particles are also added to any groups +All inserted particles are always added to two groups: the default +group "all" and the fix group specified in the fix command. +In addition, particles are also added to any groups specified by the {group} and {grouptype} keywords. If inserted particles are individual atoms, they are assigned the atom type given by the type argument. If they are molecules, the type argument has no @@ -92,9 +104,15 @@ effect and must be set to zero. Instead, the type of each atom in the inserted molecule is specified in the file read by the "molecule"_molecule.html command. -This fix cannot be used to perform MC insertions of gas atoms or -molecules other than the exchanged type, but MC deletions, -translations, and rotations can be performed on any atom/molecule in +NOTE: Care should be taken to apply fix gcmc only to +a group that contains only those atoms and molecules +that you wish to manipulate using Monte Carlo. +Hence it is generally not a good idea to specify +the default group "all" in the fix command, although it is allowed. + +This fix cannot be used to perform GCMC insertions of gas atoms or +molecules other than the exchanged type, but GCMC deletions, +and MC translations, and rotations can be performed on any atom/molecule in the fix group. All atoms in the simulation cell can be moved using regular time integration translations, e.g. via "fix nvt"_fix_nh.html, resulting in a hybrid GCMC+MD simulation. A smaller-than-usual @@ -150,8 +168,8 @@ about this point. Individual atoms are inserted, unless the {mol} keyword is used. It specifies a {template-ID} previously defined using the "molecule"_molecule.html command, which reads a file that defines the -molecule. The coordinates, atom types, charges, etc, as well as any -bond/angle/etc and special neighbor information for the molecule can +molecule. The coordinates, atom types, charges, etc., as well as any +bonding and special neighbor information for the molecule can be specified in the molecule file. See the "molecule"_molecule.html command for details. The only settings required to be in this file are the coordinates and types of atoms in the molecule. @@ -162,7 +180,7 @@ error when it tries to find bonded neighbors. LAMMPS will warn you if any of the atoms eligible for deletion have a non-zero molecule ID, but does not check for this at the time of deletion. -If you wish to insert molecules via the {mol} keyword, that will be +If you wish to insert molecules using the {mol} keyword that will be treated as rigid bodies, use the {rigid} keyword, specifying as its value the ID of a separate "fix rigid/small"_fix_rigid.html command which also appears in your input script. @@ -178,6 +196,15 @@ their bonds or angles constrained via SHAKE, use the {shake} keyword, specifying as its value the ID of a separate "fix shake"_fix_shake.html command which also appears in your input script. +Optionally, users may specify the relative amounts of different MC +moves using the {mcmoves} keyword. The values {Patomtrans}, +{Pmoltrans}, {Pmolrotate} specify the average proportion of +atom translations, molecule translations, and molecule rotations, +respectively. The values must be non-negative integers or real +numbers, with at least one non-zero value. For example, (10,30,0) +would result in 25% of the MC moves being atomic translations, 75% +molecular translations, and no molecular rotations. + Optionally, users may specify the maximum rotation angle for molecular rotations using the {maxangle} keyword and specifying the angle in degrees. Rotations are performed by generating a random point on the @@ -188,19 +215,19 @@ to the unit vector defined by the point on the unit sphere. The same procedure is used for randomly rotating molecules when they are inserted, except that the maximum angle is 360 degrees. -Note that fix GCMC does not use configurational bias MC or any other +Note that fix gcmc does not use configurational bias MC or any other kind of sampling of intramolecular degrees of freedom. Inserted molecules can have different orientations, but they will all have the same intramolecular configuration, which was specified in the molecule command input. For atomic gasses, inserted atoms have the specified atom type, but -deleted atoms are any atoms that have been inserted or that belong to -the user-specified fix group. For molecular gasses, exchanged +deleted atoms are any atoms that have been inserted or that already +belong to the fix group. For molecular gasses, exchanged molecules use the same atom types as in the template molecule supplied by the user. In both cases, exchanged atoms/molecules are assigned to -two groups: the default group "all" and the group specified in the fix -gcmc command (which can also be "all"). +two groups: the default group "all" and the fix group +(which can also be "all"). The chemical potential is a user-specified input parameter defined as: @@ -241,13 +268,16 @@ which case the user-specified chemical potential is ignored. The user may also specify the fugacity coefficient phi using the {fugacity_coeff} keyword, which defaults to unity. -The {full_energy} option means that fix GCMC will compute the total -potential energy of the entire simulated system. The total system -energy before and after the proposed GCMC move is then used in the +The {full_energy} option means that the fix calculates the total +potential energy of the entire simulated system, instead of just +the energy of the part that is changed. The total system +energy before and after the proposed GCMC exchange or MC move +is then used in the Metropolis criterion to determine whether or not to accept the -proposed GCMC move. By default, this option is off, in which case only -partial energies are computed to determine the difference in energy -that would be caused by the proposed GCMC move. +proposed change. By default, this option is off, +in which case only +partial energies are computed to determine the energy difference +due to the proposed change. The {full_energy} option is needed for systems with complicated potential energy calculations, including the following: @@ -263,10 +293,11 @@ In these cases, LAMMPS will automatically apply the {full_energy} keyword and issue a warning message. When the {mol} keyword is used, the {full_energy} option also includes -the intramolecular energy of inserted and deleted molecules. If this +the intramolecular energy of inserted and deleted molecules, whereas +this energy is not included when {full_energy} is not used. If this is not desired, the {intra_energy} keyword can be used to define an amount of energy that is subtracted from the final energy when a -molecule is inserted, and added to the initial energy when a molecule +molecule is inserted, and subtracted from the initial energy when a molecule is deleted. For molecules that have a non-zero intramolecular energy, this will ensure roughly the same behavior whether or not the {full_energy} option is used. @@ -291,7 +322,8 @@ include: "efield"_fix_efield.html, "gravity"_fix_gravity.html, "temp/berendsen"_fix_temp_berendsen.html, "temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html. For that energy to be included in the total potential energy of the -system (the quantity used when performing GCMC moves), you MUST enable +system (the quantity used when performing GCMC exchange and MC moves), +you MUST enable the "fix_modify"_fix_modify.html {energy} option for that fix. The doc pages for individual "fix"_fix.html commands specify if this should be done. @@ -305,9 +337,14 @@ about simulating non-neutral systems with kspace on. Use of this fix typically will cause the number of atoms to fluctuate, therefore, you will want to use the -"compute_modify"_compute_modify.html command to insure that the +"compute_modify dynamic/dof"_compute_modify.html command to insure that the current number of atoms is used as a normalizing factor each time -temperature is computed. Here is the necessary command: +temperature is computed. A simple example of this is: + +compute_modify thermo_temp dynamic yes :pre + +A more complicated example is listed earlier on this page +in the context of NVT dynamics. NOTE: If the density of the cell is initially very small or zero, and increases to a much larger density after a period of equilibration, @@ -327,17 +364,9 @@ assigning an infinite positive energy to all new configurations that place any pair of atoms closer than the specified overlap cutoff distance. -compute_modify thermo_temp dynamic yes :pre - -If LJ units are used, note that a value of 0.18292026 is used by this -fix as the reduced value for Planck's constant. This value was -derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 * -epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and -mass = 39.948 amu. - -The {group} keyword assigns all inserted atoms to the +The {group} keyword adds all inserted atoms to the "group"_group.html of the group-ID value. The {grouptype} keyword -assigns all inserted atoms of the specified type to the +adds all inserted atoms of the specified type to the "group"_group.html of the group-ID value. [Restart, fix_modify, output, run start/stop, minimize info:] @@ -384,7 +413,8 @@ Can be run in parallel, but aspects of the GCMC part will not scale well in parallel. Only usable for 3D simulations. When using fix gcmc in combination with fix shake or fix rigid, -only gcmc exchange moves are supported. +only GCMC exchange moves are supported, so the argument +{M} must be zero. Note that very lengthy simulations involving insertions/deletions of billions of gas molecules may run out of atom or molecule IDs and @@ -409,7 +439,9 @@ the user for each subsequent fix gcmc command. [Default:] The option defaults are mol = no, maxangle = 10, overlap_cutoff = 0.0, -fugacity_coeff = 1, and full_energy = no, +fugacity_coeff = 1.0, intra_energy = 0.0, tfac_insert = 1.0. +(Patomtrans, Pmoltrans, Pmolrotate) = (1, 0, 0) for mol = no and +(0, 1, 1) for mol = yes. full_energy = no, except for the situations where full_energy is required, as listed above. diff --git a/doc/src/fix_halt.txt b/doc/src/fix_halt.txt index ced489a54c..08043eb5fb 100644 --- a/doc/src/fix_halt.txt +++ b/doc/src/fix_halt.txt @@ -64,10 +64,10 @@ not performed once every {N} steps by this command. Instead it is performed (typically) only a small number of times and the elapsed times are used to predict when the end-of-the-run will be. Both of these attributes can be useful when performing benchmark calculations -for a desired length of time with minmimal overhead. For example, if +for a desired length of time with minimal overhead. For example, if a run is performing 1000s of timesteps/sec, the overhead for syncing the timer frequently across a large number of processors may be -non-negligble. +non-negligible. Equal-style variables evaluate to a numeric value. See the "variable"_variable.html command for a description. They calculate @@ -125,7 +125,7 @@ to the screen and logfile when the halt condition is triggered. If {message} is set to yes, a one line message with the values that triggered the halt is printed. If {message} is set to no, no message is printed; the run simply exits. The latter may be desirable for -post-processing tools that extract thermodyanmic information from log +post-processing tools that extract thermodynamic information from log files. [Restart, fix_modify, output, run start/stop, minimize info:] diff --git a/doc/src/fix_latte.txt b/doc/src/fix_latte.txt new file mode 100644 index 0000000000..4edd610546 --- /dev/null +++ b/doc/src/fix_latte.txt @@ -0,0 +1,210 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix latte command :h3 + +[Syntax:] + +fix ID group-ID latte peID :pre + +ID, group-ID are documented in "fix"_fix.html command +latte = style name of this fix command +peID = NULL or ID of compute used to calculate per-atom energy :ul + +[Examples:] + +fix dftb all latte NULL :pre + +[Description:] + +This fix style is a wrapper on the self-consistent charge transfer +density functional based tight binding (DFTB) code LATTE. If you +download and build LATTE, it can be called as a library by LAMMPS via +this fix to run dynamics or perform energy minimization using DFTB +forces and energies computed by LATTE. + +LATTE is principally developed and supported by Marc Cawkwell and +co-workers at Los Alamos National Laboratory (LANL). See the full +list of contributors in the src/LATTE/README file. + +To use this fix, the LATTE program needs to be compiled as a library +and linked with LAMMPS. LATTE can be downloaded (or cloned) from +"https://github.com/lanl/LATTE"_https://github.com/lanl/LATTE. +Instructions on how to download and build LATTE on your system can be +found in the lib/latte/README. Note that you can also use the "make +lib-latte" command from the LAMMPS src directory to automate this +process. + +Once LAMMPS is built with the LATTE package, you can run the example +input scripts for molecular dynamics or energy minimization that are +found in examples/latte. + +A step-by-step tutorial can be follwed at: "LAMMPS-LATTE +tutorial"_https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS + +The {peID} argument is not yet supported by fix latte, so it must be +specified as NULL. Eventually it will be used to enable LAMMPS to +calculate a Coulomb potential as an alternative to LATTE performing +the calculation. + +:line + +LATTE is a code for performing self-consistent charge transfer +tight-binding (SC-TB) calculations of total energies and the forces +acting on atoms in molecules and solids. This tight-binding method is +becoming more and more popular and widely used in chemistry, +biochemistry, material science, etc. + +The SC-TB formalism is derived from an expansion of the Kohn-Sham +density functional to second order in charge fluctuations about a +reference charge of overlapping atom-centered densities and bond +integrals are parameterized using a Slater-Koster tight-binding +approach. This procedure, which usually is referred to as the DFTB +method has been described in detail by ("Elstner"_#Elstner) and +("Finnis"_#Finnis2) and coworkers. + +The work of the LATTE developers follows that of Elstner closely with +respect to the physical model. However, the development of LATTE is +geared principally toward large-scale, long duration, microcanonical +quantum-based Born-Oppenheimer molecular dynamics (QMD) simulations. +One of the main bottlenecks of an electronic structure calculation is +the solution of the generalized eigenvalue problem which scales with +the cube of the system size O(N^3). + +The Theoretical and Computer sciences divisions at Los Alamos National +Laboratory have accumulated large experience addressing this issue by +calculating the density matrix directly instead of using +diagonalization. We typically use a recursive sparse Fermi-operator +expansion using second-order spectral projection functions +(SP2-algorithm), which was introduced by Niklasson in 2002 +("Niklasson2002"_#Niklasson2002), ("Rubensson"_#Rubensson), +("Mniszewski"_#Mniszewski). When the matrices involved in the +recursive expansion are sufficiently sparse, the calculation of the +density matrix scales linearly as a function of the system size O(N). + +Another important feature is the extended Lagrangian framework for +Born-Oppenheimer molecular dynamics (XL-BOMD) +("Niklasson2008"_#Niklasson2008) ("Niklasson2014"_#Niklasson2014), +("Niklasson2017"_#Niklasson2017) that allows for a drastic reduction +or even a complete removal of the iterative self-consistent field +optimization. Often only a single density matrix calculation per +molecular dynamics time step is required, yet total energy stability +is well maintained. The SP2 and XL-BOMD techniques enables stable +linear scaling MD simulations with a very small computational +overhead. This opens a number of opportunities in many different +areas of chemistry and materials science, as we now can simulate +larger system sizes and longer time scales +("Cawkwell2012"_#Cawkwell2012), ("Negre2016"_#Negre2016). + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. + +The "fix_modify"_fix_modify.html {energy} option is supported by this +fix to add the potential energy computed by LATTE to the system's +potential energy as part of "thermodynamic output"_thermo_style.html. + +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the LATTE DFTB contribution to the system's virial as part +of "thermodynamic output"_thermo_style.html. The default is {virial +yes} + +This fix computes a global scalar which can be accessed by various +"output commands"_Section_howto.html#howto_15. The scalar is the +potential energy discussed above. The scalar value calculated by this +fix is "extensive". + +No parameter of this fix can be used with the {start/stop} keywords of +the "run"_run.html command. + +The DFTB forces computed by LATTE via this fix are imposed during an +energy minimization, invoked by the "minimize"_minimize.html command. + +NOTE: If you want the potential energy associated with the DFTB +forces to be included in the total potential energy of the system (the +quantity being minimized), you MUST enable the +"fix_modify"_fix_modify.html {energy} option for this fix. + +[Restrictions:] + +This fix is part of the LATTE package. It is only enabled if LAMMPS +was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You must use metal units, as set by the "units"_units command to use +this fix. + +LATTE does not currently compute per-atom energy or per-atom virial +contributions. So they will not show up as part of the calculations +performed by the "compute pe/atom"_compute_pe_atom.html or "compute +stress/atom"_compute_stress_atom.html commands. + +Currently, LAMMPS must be run in serial or as a single MPI task, to +use this fix. This is typically not a bottleneck, since LATTE will be +doing 99% or more of the work to compute quantum-accurate forces. + +NOTE: NEB calculations can be done using this fix using multiple +replicas and running LAMMPS in parallel. However, each replica must +be run on a single MPI task. For details, see the "neb"_neb.html +command and -partition command-line explained in "Section +2.6"_Section_start.html#start_6 of the manual. + +[Related commands:] none + +[Default:] none + +:line + +:link(Elstner) +[(Elstner)] M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, +M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, +7260 (1998). + +:link(Elstner1) +[(Elstner)] M. Elstner, D. Poresag, G. Jungnickel, J. Elsner, +M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, +7260 (1998). + +:link(Finnis2) +[(Finnis)] M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van +Schilfgarde, Phys. Rev. Lett., 81, 5149 (1998). + +:link(Mniszewski) +[(Mniszewski)] S. M. Mniszewski, M. J. Cawkwell, M. E. Wall, +J. Mohd-Yusof, N. Bock, T. C. Germann, and A. M. N. Niklasson, +J. Chem. Theory Comput., 11, 4644 (2015). + +:link(Niklasson2002) +[(Niklasson2002)] A. M. N. Niklasson, Phys. Rev. B, 66, 155115 (2002). + +:link(Rubensson) +[(Rubensson)] E. H. Rubensson, A. M. N. Niklasson, SIAM +J. Sci. Comput. 36 (2), 147-170, (2014). + +:link(Niklasson2008) +[(Niklasson2008)] A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 +(2008). + +:link(Niklasson2014) +[(Niklasson2014)] A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys., +141, 164123, (2014). + +:link(Niklasson2017) +[(Niklasson2017)] A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017). + +:link(Cawkwell2012) +[(Cawkwell2012)] A. M. N. Niklasson, M. J. Cawkwell, Phys. Rev. B, 86 +(17), 174308 (2012). + +:link(Negre2016) +[(Negre2016)] C. F. A. Negre, S. M. Mniszewski, M. J. Cawkwell, +N. Bock, M. E. Wall, and A. M. N. Niklasson, J. Chem. Theory Comp., +12, 3063 (2016). diff --git a/doc/src/fix_modify.txt b/doc/src/fix_modify.txt index 4e31092888..1c7dcf77a5 100644 --- a/doc/src/fix_modify.txt +++ b/doc/src/fix_modify.txt @@ -14,10 +14,11 @@ fix_modify fix-ID keyword value ... :pre fix-ID = ID of the fix to modify :ulb,l one or more keyword/value pairs may be appended :l -keyword = {temp} or {press} or {energy} or {respa} or {dynamic/dof} :l +keyword = {temp} or {press} or {energy} or {virial} or {respa} or {dynamic/dof} :l {temp} value = compute ID that calculates a temperature {press} value = compute ID that calculates a pressure {energy} value = {yes} or {no} + {virial} value = {yes} or {no} {respa} value = {1} to {max respa level} or {0} (for outermost level) {dynamic/dof} value = {yes} or {no} yes/no = do or do not recompute the number of degrees of freedom (DOF) contributing to the temperature :pre @@ -52,11 +53,10 @@ define their own compute by default, as described in their documentation. Thus this option allows the user to override the default method for computing P. -For fixes that calculate a contribution to the potential energy of the -system, the {energy} keyword will include that contribution in -thermodynamic output of potential energy. This is because the {energy -yes} setting must be specified to include the fix's global or per-atom -energy in the calculation performed by the "compute +The {energy} keyword can be used with fixes that support it. +{energy yes} adds a contribution to the potential energy of the +system. The fix's global and per-atom +energy is included in the calculation performed by the "compute pe"_compute_pe.html or "compute pe/atom"_compute_pe_atom.html commands. See the "thermo_style"_thermo_style.html command for info on how potential energy is output. For fixes that tally a global @@ -69,6 +69,25 @@ are using it when performing an "energy minimization"_minimize.html and if you want the energy and forces it produces to be part of the optimization criteria. +The {virial} keyword can be used with fixes that support it. +{virial yes} adds a contribution to the virial of the +system. The fix's global and per-atom +virial is included in the calculation performed by the "compute +pressure"_compute_pressure.html or +"compute stress/atom"_compute_stress_atom.html +commands. See the "thermo_style"_thermo_style.html command for info +on how pressure is output. + +NOTE: You must specify the {virial yes} setting for a fix if you +are doing "box relaxation"_fix_box_relax.html and +if you want virial contribution of the fix to be part of the +relaxation criteria, although this seems unlikely. + +NOTE: This option is only supported by fixes that explicitly say +so. For some of these (e.g. the +"fix shake"_fix_shake.html command) the default setting is +{virial yes}, for others it is {virial no}. + For fixes that set or modify forces, it may be possible to select at which "r-RESPA"_run_style.html level the fix operates via the {respa} keyword. The RESPA level at which the fix is active can be selected. @@ -111,4 +130,4 @@ pressure"_compute_pressure.html, "thermo_style"_thermo_style.html [Default:] The option defaults are temp = ID defined by fix, press = ID defined -by fix, energy = no, respa = 0. +by fix, energy = no, virial = different for each fix style, respa = 0. diff --git a/doc/src/fix_msst.txt b/doc/src/fix_msst.txt index 025c733897..310692669a 100644 --- a/doc/src/fix_msst.txt +++ b/doc/src/fix_msst.txt @@ -75,7 +75,7 @@ equations, but is used in calculating the deviation from the Hugoniot. The keyword {beta} is a scaling term that can be added to the MSST ionic equations of motion to account for drift in the conserved quantity during long timescale simulations, similar to a Berendson -thermostat. See "(Reed)"_#Reed and "(Goldman)"_#Goldman for more +thermostat. See "(Reed)"_#Reed and "(Goldman)"_#Goldman2 for more details. The value of {beta} must be between 0.0 and 1.0 inclusive. A value of 0.0 means no contribution, a value of 1.0 means a full contribution. @@ -108,7 +108,7 @@ being driven by DFTB+, a density-functional tight-binding code. If the keyword {dftb} is used with a value of {yes}, then the MSST equations are altered to account for the electron entropy contribution to the Hugonio relations and total energy. See "(Reed2)"_#Reed2 and -"(Goldman)"_#Goldman for details on this contribution. In this case, +"(Goldman)"_#Goldman2 for details on this contribution. In this case, you must define a "fix external"_fix_external.html command in your input script, which is used to callback to DFTB+ during the LAMMPS timestepping. DFTB+ will communicate its info to LAMMPS via that fix. @@ -188,6 +188,6 @@ timestep. :link(Reed2) [(Reed2)] Reed, J. Phys. Chem. C, 116, 2205 (2012). -:link(Goldman) +:link(Goldman2) [(Goldman)] Goldman, Srinivasan, Hamel, Fried, Gaus, and Elstner, J. Phys. Chem. C, 117, 7885 (2013). diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt new file mode 100644 index 0000000000..fb3c6fe888 --- /dev/null +++ b/doc/src/fix_mvv_dpd.txt @@ -0,0 +1,97 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix mvv/dpd command :h3 +fix mvv/edpd command :h3 +fix mvv/tdpd command :h3 + +[Syntax:] + +fix ID group-ID mvv/dpd lambda :pre +fix ID group-ID mvv/edpd lambda :pre +fix ID group-ID mvv/tdpd lambda :pre + +ID, group-ID are documented in "fix"_fix.html command +mvv/dpd, mvv/edpd, mvv/tdpd = style name of this fix command +lambda = (optional) relaxation parameter (unitless) :ul + +[Examples:] + +fix 1 all mvv/dpd +fix 1 all mvv/dpd 0.5 +fix 1 all mvv/edpd +fix 1 all mvv/edpd 0.5 +fix 1 all mvv/tdpd +fix 1 all mvv/tdpd 0.5 :pre + +[Description:] + +Perform time integration using the modified velocity-Verlet (MVV) +algorithm to update position and velocity (fix mvv/dpd), or position, +velocity and temperature (fix mvv/edpd), or position, velocity and +concentration (fix mvv/tdpd) for particles in the group each timestep. + +The modified velocity-Verlet (MVV) algorithm aims to improve the +stability of the time integrator by using an extrapolated version of +the velocity for the force evaluation: + +:c,image(Eqs/fix_mvv_dpd.jpg) + +where the parameter λ depends on the +specific choice of DPD parameters, and needs to be tuned on a +case-by-case basis. Specification of a {lambda} value is optional. +If specified, the setting must be from 0.0 to 1.0. If not specified, +a default value of 0.5 is used, which effectively reproduces the +standard velocity-Verlet (VV) scheme. For more details, see +"Groot"_#Groot2. + +Fix {mvv/dpd} updates the position and velocity of each atom. It can +be used with the "pair_style mdpd"_pair_meso.html command or other +pair styles such as "pair dpd"_pair_dpd.html. + +Fix {mvv/edpd} updates the per-atom temperature, in addition to +position and velocity, and must be used with the "pair_style +edpd"_pair_meso.html command. + +Fix {mvv/tdpd} updates the per-atom chemical concentration, in +addition to position and velocity, and must be used with the +"pair_style tdpd"_pair_meso.html command. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various "output +commands"_Section_howto.html#howto_15. No parameter of this fix can +be used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This fix is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_style mdpd"_pair_meso.html, "pair_style edpd"_pair_meso.html, +"pair_style tdpd"_pair_meso.html + +[Default:] + +The default value for the optional {lambda} parameter is 0.5. + +:line + +:link(Groot2) +[(Groot)] Groot and Warren, J Chem Phys, 107: 4423-4435 (1997). DOI: +10.1063/1.474784 + diff --git a/doc/src/fix_neb.txt b/doc/src/fix_neb.txt index 52d8a7df84..5d18c39d99 100644 --- a/doc/src/fix_neb.txt +++ b/doc/src/fix_neb.txt @@ -93,7 +93,7 @@ intermediate replica with the previous and the next image: Fnudge_parallel = {Kspring} * (|Ri+1 - Ri| - |Ri - Ri-1|) :pre -Note that in this case the specified {Kspring) is in force/distance +Note that in this case the specified {Kspring} is in force/distance units. With a value of {ideal}, the spring force is computed as suggested in @@ -105,7 +105,7 @@ where RD is the "reaction coordinate" see "neb"_neb.html section, and RDideal is the ideal RD for which all the images are equally spaced. I.e. RDideal = (I-1)*meanDist when the climbing replica is off, where I is the replica number). The meanDist is the average distance -between replicas. Note that in this case the specified {Kspring) is +between replicas. Note that in this case the specified {Kspring} is in force units. Note that the {ideal} form of nudging can often be more effective at @@ -113,9 +113,9 @@ keeping the replicas equally spaced. :line -The keyword {perp} specifies if and how a perpendicual nudging force +The keyword {perp} specifies if and how a perpendicular nudging force is computed. It adds a spring force perpendicular to the path in -order to prevent the path from becoming too kinky. It can +order to prevent the path from becoming too strongly kinked. It can significantly improve the convergence of the NEB calculation when the resolution is poor. I.e. when few replicas are used; see "(Maras)"_#Maras1 for details. @@ -138,17 +138,17 @@ By default, no additional forces act on the first and last replicas during the NEB relaxation, so these replicas simply relax toward their respective local minima. By using the key word {end}, additional forces can be applied to the first and/or last replicas, to enable -them to relax toward a MEP while constraining their energy. +them to relax toward a MEP while constraining their energy E to the +target energy ETarget. -The interatomic force Fi for the specified replica becomes: +If ETarget>E, the interatomic force Fi for the specified replica becomes: Fi = -Grad(V) + (Grad(V) dot T' + (E-ETarget)*Kspring3) T', {when} Grad(V) dot T' < 0 Fi = -Grad(V) + (Grad(V) dot T' + (ETarget- E)*Kspring3) T', {when} Grad(V) dot T' > 0 :pre -where E is the current energy of the replica and ETarget is the target -energy. The "spring" constant on the difference in energies is the -specified {Kspring3} value. +The "spring" constant on the difference in energies is the specified +{Kspring3} value. When {estyle} is specified as {first}, the force is applied to the first replica. When {estyle} is specified as {last}, the force is @@ -183,10 +183,9 @@ After converging a NEB calculation using an {estyle} of have a larger energy than the first replica. If this is not the case, the path is probably not a MEP. -Finally, note that if the last replica converges toward a local -minimum which has a larger energy than the energy of the first -replica, a NEB calculation using an {estyle} of {last/efirst} or -{last/efirst/middle} cannot reach final convergence. +Finally, note that the last replica may never reach the target energy +if it is stuck in a local minima which has a larger energy than the +target energy. [Restart, fix_modify, output, run start/stop, minimize info:] diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 8fa30ac222..41d0e6438f 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -393,32 +393,36 @@ thermostatting and barostatting. :line These fixes compute a temperature and pressure each timestep. To do -this, the fix creates its own computes of style "temp" and "pressure", -as if one of these two sets of commands had been issued: +this, the thermostat and barostat fixes create their own computes of +style "temp" and "pressure", as if one of these sets of commands had +been issued: +For fix nvt: compute fix-ID_temp group-ID temp -compute fix-ID_press group-ID pressure fix-ID_temp :pre +For fix npt and fix nph: compute fix-ID_temp all temp compute fix-ID_press all pressure fix-ID_temp :pre -See the "compute temp"_compute_temp.html and "compute -pressure"_compute_pressure.html commands for details. Note that the -IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID -+ underscore + "press". For fix nvt, the group for the new computes -is the same as the fix group. For fix nph and fix npt, the group for -the new computes is "all" since pressure is computed for the entire -system. +For fix nvt, the group for the new temperature compute is the same as +the fix group. For fix npt and fix nph, the group for both the new +temperature and pressure compute is "all" since pressure is computed +for the entire system. In the case of fix nph, the temperature +compute is not used for thermostatting, but just for a kinetic-energy +contribution to the pressure. See the "compute +temp"_compute_temp.html and "compute pressure"_compute_pressure.html +commands for details. Note that the IDs of the new computes are the +fix-ID + underscore + "temp" or fix_ID + underscore + "press". Note that these are NOT the computes used by thermodynamic output (see the "thermo_style"_thermo_style.html command) with ID = {thermo_temp} -and {thermo_press}. This means you can change the attributes of this +and {thermo_press}. This means you can change the attributes of these fix's temperature or pressure via the -"compute_modify"_compute_modify.html command or print this temperature -or pressure during thermodynamic output via the "thermo_style -custom"_thermo_style.html command using the appropriate compute-ID. -It also means that changing attributes of {thermo_temp} or -{thermo_press} will have no effect on this fix. +"compute_modify"_compute_modify.html command. Or you can print this +temperature or pressure during thermodynamic output via the +"thermo_style custom"_thermo_style.html command using the appropriate +compute-ID. It also means that changing attributes of {thermo_temp} +or {thermo_press} will have no effect on this fix. Like other fixes that perform thermostatting, fix nvt and fix npt can be used with "compute commands"_compute.html that calculate a diff --git a/doc/src/fix_nh_uef.txt b/doc/src/fix_nh_uef.txt new file mode 100644 index 0000000000..bde1818371 --- /dev/null +++ b/doc/src/fix_nh_uef.txt @@ -0,0 +1,228 @@ +<"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix nvt/uef command :h3 +fix npt/uef command :h3 + +[Syntax:] + +fix ID group-ID style_name erate edot_x edot_y temp Tstart Tstop Tdamp keyword value ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +style_name = {nvt/uef} or {npt/uef} :l +{Tstart}, {Tstop}, and {Tdamp} are documented in the "fix npt"_fix_nh.html command :l +{edot_x} and {edot_y} are the strain rates in the x and y directions (1/(time units)) :l +one or more keyword/value pairs may be appended :l +keyword = {ext} or {strain} or {iso} or {x} or {y} or {z} or {tchain} or {pchain} or {tloop} or {ploop} or {mtk} + {ext} value = {x} or {y} or {z} or {xy} or {yz} or {xz} = external dimensions + sets the external dimensions used to calculate the scalar pressure + {strain} values = e_x e_y = initial strain + usually not needed, but may be needed to resume a run with a data file. + {iso}, {x}, {y}, {z}, {tchain}, {pchain}, {tloop}, {ploop}, {mtk} keywords + documented by the "fix npt"_fix_nh.html command :pre +:ule + +[Examples:] + +fix uniax_nvt all nvt/uef temp 400 400 100 erate 0.00001 -0.000005 +fix biax_nvt all nvt/uef temp 400 400 100 erate 0.000005 0.000005 +fix uniax_npt all npt/uef temp 400 400 300 iso 1 1 3000 erate 0.00001 -0.000005 ext yz +fix biax_npt all npt/uef temp 400 400 100 erate -0.00001 0.000005 x 1 1 3000 :pre + +[Description:] + +This fix can be used to simulate non-equilibrium molecular dynamics +(NEMD) under diagonal flow fields, including uniaxial and biaxial +flow. Simulations under continuous extensional flow may be carried +out for an indefinite amount of time. It is an implementation of the +boundary conditions from "(Dobson)"_#Dobson, and also uses numerical +lattice reduction as was proposed by "(Hunt)"_#Hunt. The lattice +reduction algorithm is from "(Semaev)"_Semaev. The fix is intended for +simulations of homogeneous flows, and integrates the SLLOD equations +of motion, originally proposed by Hoover and Ladd (see "(Evans and +Morriss)"_#Sllod). Additional detail about this implementation can be +found in "(Nicholson and Rutledge)"_#Nicholson. + +Note that NEMD simulations of a continuously strained system can be +performed using the "fix deform"_fix_deform.html, "fix +nvt/sllod"_fix_nvt_sllod.html, and "compute +temp/deform"_compute_temp_deform.html commands. + +The applied flow field is set by the {eps} keyword. The values +{edot_x} and {edot_y} correspond to the strain rates in the xx and yy +directions. It is implicitly assumed that the flow field is +traceless, and therefore the strain rate in the zz direction is eqal +to -({edot_x} + {edot_y}). + +NOTE: Due to an instability in the SLLOD equations under extension, +"fix momentum"_fix_momentum.html should be used to regularly reset the +linear momentum. + +The boundary conditions require a simulation box that does not have a +consistent alignment relative to the applied flow field. Since LAMMPS +utilizes an upper-triangular simulation box, it is not possible to +express the evolving simulation box in the same coordinate system as +the flow field. This fix keeps track of two coordinate systems: the +flow frame, and the upper triangular LAMMPS frame. The coordinate +systems are related to each other through the QR decomposition, as is +illustrated in the image below. + +:c,image(JPG/uef_frames.jpg) + +During most molecular dynamics operations, the system is represented +in the LAMMPS frame. Only when the positions and velocities are +updated is the system rotated to the flow frame, and it is rotated +back to the LAMMPS frame immediately afterwards. For this reason, all +vector-valued quantities (except for the tensors from +"compute_pressure/uef"_compute_pressure_uef.html and +"compute_temp/uef"_compute_temp_uef.html) will be computed in the +LAMMPS frame. Rotationally invariant scalar quantities like the +temperature and hydrostatic pressure are frame-invariant and will be +computed correctly. Additionally, the system is in the LAMMPS frame +during all of the output steps, and therefore trajectory files made +using the dump command will be in the LAMMPS frame unless the +"dump_cfg/uef"_dump_cfg_uef.html command is used. + +:line + +Temperature control is achieved with the default Nose-Hoover style +thermostat documented in "fix npt"_fix_nh.html. When this fix is +active, only the peculiar velocity of each atom is stored, defined as +the velocity relative to the streaming velocity. This is in contrast +to "fix nvt/sllod"_fix_nvt_sllod.html, which uses a lab-frame +velocity, and removes the contribution from the streaming velocity in +order to compute the temperature. + +Pressure control is achieved using the default Nose-Hoover barostat +documented in "fix npt"_fix_nh.html. There are two ways to control the +pressure using this fix. The first method involves using the {ext} +keyword along with the {iso} pressure style. With this method, the +pressure is controlled by scaling the simulation box isotropically to +achieve the average pressure only in the directions specified by +{ext}. For example, if the {ext} value is set to {xy}, the average +pressure (Pxx+Pyy)/2 will be controlled. + +This example command will control the total hydrostatic pressure under +uniaxial tension: + +fix f1 all npt/uef temp 0.7 0.7 0.5 iso 1 1 5 erate -0.5 -0.5 ext xyz :pre + +This example command will control the average stress in compression +directions, which would typically correspond to free surfaces under +drawing with uniaxial tension: + +fix f2 all npt/uef temp 0.7 0.7 0.5 iso 1 1 5 erate -0.5 -0.5 ext xy :pre + +The second method for pressure control involves setting the normal +stresses using the {x}, {y} , and/or {z} keywords. When using this +method, the same pressure must be specified via {Pstart} and {Pstop} +for all dimensions controlled. Any choice of pressure conditions that +would cause LAMMPS to compute a deviatoric stress are not permissible +and will result in an error. Additionally, all dimensions with +controlled stress must have the same applied strain rate. The {ext} +keyword must be set to the default value ({xyz}) when using this +method. + +For example, the following commands will work: + +fix f3 all npt/uef temp 0.7 0.7 0.5 x 1 1 5 y 1 1 5 erate -0.5 -0.5 +fix f4 all npt/uef temp 0.7 0.7 0.5 z 1 1 5 erate 0.5 0.5 :pre + +The following commands will not work: + +fix f5 all npt/uef temp 0.7 0.7 0.5 x 1 1 5 z 1 1 5 erate -0.5 -0.5 +fix f6 all npt/uef temp 0.7 0.7 0.5 x 1 1 5 z 2 2 5 erate 0.5 0.5 :pre + +:line + +These fix computes a temperature and pressure each timestep. To do +this, it creates its own computes of style "temp/uef" and +"pressure/uef", as if one of these two sets of commands had been +issued: + +compute fix-ID_temp group-ID temp/uef +compute fix-ID_press group-ID pressure/uef fix-ID_temp :pre + +compute fix-ID_temp all temp/uef +compute fix-ID_press all pressure/uef fix-ID_temp :pre + +See the "compute temp/uef"_compute_temp_uef.html and "compute +pressure/uef"_compute_pressure_uef.html commands for details. Note +that the IDs of the new computes are the fix-ID + underscore + "temp" +or fix_ID + underscore + "press". + +[Restart, fix_modify, output, run start/stop, minimize info:] + +The fix writes the state of all the thermostat and barostat variables, +as well as the cumulative strain applied, to "binary restart +files"_restart.html. See the "read_restart"_read_restart.html command +for info on how to re-specify a fix in an input script that reads a +restart file, so that the operation of the fix continues in an +uninterrupted fashion. + +NOTE: It is not necessary to set the {strain} keyword when resuming a +run from a restart file. Only for resuming from data files, which do +not contain the cumulative applied strain, will this keyword be +necessary. + +This fix can be used with the "fix_modify"_fix_modify.html {temp} and +{press} options. The temperature and pressure computes used must be of +type {temp/uef} and {pressure/uef}. + +This fix computes the same global scalar and vecor quantities as "fix +npt"_fix_nh.html. + +The fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This fix is part of the USER-UEF package. It is only enabled if LAMMPS +was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +Due to requirements of the boundary conditions, when the {strain} +keyword is set to zero (or unset), the initial simulation box must be +cubic and have style triclinic. If the box is initially of type ortho, +use "change_box"_change_box.html before invoking the fix. + +NOTE: When resuming from restart files, you may need to use "box tilt +large"_box.html since lammps has internal criteria from lattice +reduction that are not the same as the criteria in the numerical +lattice reduction algorithm. + +[Related commands:] + +"fix nvt"_fix_nh.html, "fix nvt/sllod"_fix_nvt_sllod.html, "compute +temp/uef"_compute_temp_uef.html, "compute +pressure/uef"_compute_pressure_uef.html, "dump +cfg/uef"_dump_cfg_uef.html + +[Default:] + +The default keyword values specific to this fix are exy = xyz, strain += 0 0. The remaining defaults are the same as for {fix +npt}_fix_nh.html except tchain = 1. The reason for this change is +given in "fix nvt/sllod"_fix_nvt_sllod.html. + +:line + +:link(Dobson) +[(Dobson)] Dobson, J Chem Phys, 141, 184103 (2014). + +:link(Hunt) +[(Hunt)] Hunt, Mol Simul, 42, 347 (2016). + +:link(Semaev) +[(Semaev)] Semaev, Cryptography and Lattices, 181 (2001). + +:link(Sllod) +[(Evans and Morriss)] Evans and Morriss, Phys Rev A, 30, 1528 (1984). + +:link(Nicholson) +[(Nicholson and Rutledge)] Nicholson and Rutledge, J Chem Phys, 145, +244903 (2016). diff --git a/doc/src/fix_nve_dot.txt b/doc/src/fix_nve_dot.txt index 7ad51f3768..0e0c8f8ecf 100644 --- a/doc/src/fix_nve_dot.txt +++ b/doc/src/fix_nve_dot.txt @@ -44,7 +44,7 @@ A technical report with more information on this integrator can be found [Restrictions:] These pair styles can only be used if LAMMPS was built with the -USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making +"USER-CGDNA"_#USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. [Related commands:] diff --git a/doc/src/fix_nve_dotc_langevin.txt b/doc/src/fix_nve_dotc_langevin.txt index 5de8e663c4..93d875bca5 100644 --- a/doc/src/fix_nve_dotc_langevin.txt +++ b/doc/src/fix_nve_dotc_langevin.txt @@ -24,7 +24,8 @@ keyword = {angmom} :l [Examples:] -fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10 :pre +fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 78.9375 457145 angmom 10 :pre [Description:] @@ -78,7 +79,9 @@ a Gaussian random number) for speed. :line {Tstart} and {Tstop} have to be constant values, i.e. they cannot -be variables. +be variables. If used together with the oxDNA force field for +coarse-grained simulation of DNA please note that T = 0.1 in oxDNA units +corresponds to T = 300 K. The {damp} parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 0.03 @@ -89,6 +92,10 @@ viscosity of the solvent, i.e. a small relaxation time implies a hi-viscosity solvent and vice versa. See the discussion about gamma and viscosity in the documentation for the "fix viscous"_fix_viscous.html command for more details. +Note that the value 78.9375 in the second example above corresponds +to a diffusion constant, which is about an order of magnitude larger +than realistic ones. This has been used to sample configurations faster +in Brownian dynamics simulations. The random # {seed} must be a positive integer. A Marsaglia random number generator is used. Each processor uses the input seed to @@ -115,12 +122,12 @@ A technical report with more information on this integrator can be found [Restrictions:] These pair styles can only be used if LAMMPS was built with the -USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making +"USER-CGDNA"_#USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. [Related commands:] -"fix nve"_fix_nve.html, "fix langevin"_fix_langevin.html, "fix nve/dot"_fix_nve_dot.html, +"fix nve"_fix_nve.html, "fix langevin"_fix_langevin.html, "fix nve/dot"_fix_nve_dot.html, "bond_style oxdna/fene"_bond_oxdna.html, "bond_style oxdna2/fene"_bond_oxdna.html, "pair_style oxdna/excv"_pair_oxdna.html, "pair_style oxdna2/excv"_pair_oxdna2.html [Default:] none diff --git a/doc/src/fix_property_atom.txt b/doc/src/fix_property_atom.txt index aef534ad25..10bb89c94c 100644 --- a/doc/src/fix_property_atom.txt +++ b/doc/src/fix_property_atom.txt @@ -111,6 +111,10 @@ need to communicate their new values to/from ghost atoms, an operation that can be invoked from within a "pair style"_pair_style.html or "fix"_fix.html or "compute"_compute.html that you write. +NOTE: If this fix is defined [after] the simulation box is created, +a 'run 0' command should be issued to properly initialize the storage +created by this fix. + :line This fix is one of a small number that can be defined in an input @@ -155,7 +159,7 @@ these commands could be used: fix prop all property/atom mol variable cluster atom ((id-1)/10)+1 -set id * mol v_cluster :pre +set atom * mol v_cluster :pre The "atom-style variable"_variable.html will create values for atoms with IDs 31,32,33,...40 that are 4.0,4.1,4.2,...,4.9. When the diff --git a/doc/src/fix_python.txt b/doc/src/fix_python_invoke.txt similarity index 89% rename from doc/src/fix_python.txt rename to doc/src/fix_python_invoke.txt index c6e1ad9dac..787940d9eb 100644 --- a/doc/src/fix_python.txt +++ b/doc/src/fix_python_invoke.txt @@ -6,14 +6,14 @@ :line -fix python command :h3 +fix python/invoke command :h3 [Syntax:] -fix ID group-ID python N callback function_name :pre +fix ID group-ID python/invoke N callback function_name :pre ID, group-ID are ignored by this fix :ulb,l -python = style name of this fix command :l +python/invoke = style name of this fix command :l N = execute every N steps :l callback = {post_force} or {end_of_step} :l {post_force} = callback after force computations on atoms every N time steps @@ -36,8 +36,8 @@ def end_of_step_callback(lammps_ptr): # access LAMMPS state using Python interface """ :pre -fix pf all python 50 post_force post_force_callback -fix eos all python 50 end_of_step end_of_step_callback :pre +fix pf all python/invoke 50 post_force post_force_callback +fix eos all python/invoke 50 end_of_step end_of_step_callback :pre [Description:] diff --git a/doc/src/fix_python_move.txt b/doc/src/fix_python_move.txt new file mode 100644 index 0000000000..f10f607a9b --- /dev/null +++ b/doc/src/fix_python_move.txt @@ -0,0 +1,102 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix python/move command :h3 + +[Syntax:] + +fix python/move pymodule.CLASS :pre + +pymodule.CLASS = use class [CLASS] in module/file [pymodule] to compute how to move atoms + +[Examples:] + +fix 1 all python/move py_nve.NVE +fix 1 all python/move py_nve.NVE_OPT :pre + +[Description:] + +The {python/move} fix style provides a way to define ways how particles +are moved during an MD run from python script code, that is loaded from +a file into LAMMPS and executed at the various steps where other fixes +can be executed. This python script must contain specific python class +definitions. + +This allows to implement complex position updates and also modified +time integration methods. Due to python being an interpreted language, +however, the performance of this fix can be moderately to significantly +slower than the corresponding C++ code. For specific cases, this +performance penalty can be limited through effective use of NumPy. + +:line + +The python module file has to start with the following code: + +from __future__ import print_function +import lammps +import ctypes +import traceback +import numpy as np +# +class LAMMPSFix(object): + def __init__(self, ptr, group_name="all"): + self.lmp = lammps.lammps(ptr=ptr) + self.group_name = group_name +# +class LAMMPSFixMove(LAMMPSFix): + def __init__(self, ptr, group_name="all"): + super(LAMMPSFixMove, self).__init__(ptr, group_name) +# + def init(self): + pass +# + def initial_integrate(self, vflag): + pass +# + def final_integrate(self): + pass +# + def initial_integrate_respa(self, vflag, ilevel, iloop): + pass +# + def final_integrate_respa(self, ilevel, iloop): + pass +# + def reset_dt(self): + pass :pre + +Any classes implementing new atom motion functionality have to be +derived from the [LAMMPSFixMove] class, overriding the available +methods as needed. + +Examples for how to do this are in the {examples/python} folder. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various "output +commands"_Section_howto.html#howto_15. No parameter of this fix can +be used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This pair style is part of the PYTHON package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"fix nve"_fix_nve.html, "fix python/invoke"_fix_python_invoke.html + +[Default:] none + diff --git a/doc/src/fix_qbmsst.txt b/doc/src/fix_qbmsst.txt index 468206a57b..2c116fb0f8 100644 --- a/doc/src/fix_qbmsst.txt +++ b/doc/src/fix_qbmsst.txt @@ -78,7 +78,7 @@ especially when the temperature of the initial state is below the classical limit or there is a great change in the zero point energies between the initial and final states. Theoretical post processing quantum corrections of shock compressed water and methane have been -reported as much as 30% of the temperatures "(Goldman)"_#Goldman. A +reported as much as 30% of the temperatures "(Goldman)"_#Goldman1. A self-consistent method that couples the shock to a quantum thermal bath described by a colored noise Langevin thermostat has been developed by Qi et al "(Qi)"_#Qi and applied to shocked methane. The @@ -212,7 +212,7 @@ T_init=300.0. e0, p0, and v0 are calculated on the first step. :line -:link(Goldman) +:link(Goldman1) [(Goldman)] Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009) :link(Qi) diff --git a/doc/src/fix_qeq.txt b/doc/src/fix_qeq.txt index 22f4766896..194361e990 100644 --- a/doc/src/fix_qeq.txt +++ b/doc/src/fix_qeq.txt @@ -90,9 +90,14 @@ file specified by {qfile}. The file has the following format ... Ntype chi eta gamma zeta qcore :pre -There is one line per atom type with the following parameters. +There have to be parameters given for every atom type. Wildcard entries +are possible using the same syntax as elsewhere in LAMMPS +(i.e., n*m, n*, *m, *). Later entries will overwrite previous ones. +Empty lines or any text following the pound sign (#) are ignored. +Each line starts with the atom type followed by five parameters. Only a subset of the parameters is used by each QEq style as described -below, thus the others can be set to 0.0 if desired. +below, thus the others can be set to 0.0 if desired, but all five +entries per line are required. {chi} = electronegativity in energy units {eta} = self-Coulomb potential in energy units diff --git a/doc/src/fix_rhok.txt b/doc/src/fix_rhok.txt new file mode 100644 index 0000000000..2db920ac4b --- /dev/null +++ b/doc/src/fix_rhok.txt @@ -0,0 +1,56 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix rhok command :h3 + +fix ID group-ID rhok nx ny nz K a :pre + +ID, group-ID are documented in "fix"_fix.html command +nx, ny, nz = k-vektor of collective density field +K = spring constant of bias potential +a = anchor point of bias potential :ul + +[Examples:] + +fix bias all rhok 16 0 0 4.0 16.0 +fix 1 all npt temp 0.8 0.8 4.0 z 2.2 2.2 8.0 +# output of 4 values from fix rhok: U_bias rho_k_RE rho_k_IM |rho_k| +thermo_style custom step temp pzz lz f_bias f_bias\[1\] f_bias\[2\] f_bias\[3\] :pre + +[Description:] + +The fix applies a force to atoms given by the potential + +:c,image(Eqs/fix_rhok.jpg) + +as described in "(Pedersen)"_#Pedersen. + +This field, which biases configurations with long-range order, can be +used to study crystal-liquid interfaces and determine melting +temperatures "(Pedersen)"_#Pedersen. + +An example of using the interface pinning method is located in the +{examples/USER/misc/rhok} directory. + +[Restrictions:] + +This fix is part of the MISC package. It is only enabled if LAMMPS +was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"thermo_style"_thermo_style.html + +[Default:] none + +:line + +:link(Pedersen) +[(Pedersen)] Pedersen, J. Chem. Phys., 139, 104102 (2013). + diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt index 62969112f7..eced602c4b 100644 --- a/doc/src/fix_rigid.txt +++ b/doc/src/fix_rigid.txt @@ -7,11 +7,17 @@ :line fix rigid command :h3 +fix rigid/omp command :h3 fix rigid/nve command :h3 +fix rigid/nve/omp command :h3 fix rigid/nvt command :h3 +fix rigid/nvt/omp command :h3 fix rigid/npt command :h3 +fix rigid/npt/omp command :h3 fix rigid/nph command :h3 +fix rigid/nph/omp command :h3 fix rigid/small command :h3 +fix rigid/small/omp command :h3 fix rigid/nve/small command :h3 fix rigid/nvt/small command :h3 fix rigid/npt/small command :h3 @@ -26,6 +32,9 @@ style = {rigid} or {rigid/nve} or {rigid/nvt} or {rigid/npt} or {rigid/nph} or { bodystyle = {single} or {molecule} or {group} :l {single} args = none {molecule} args = none + {custom} args = {i_propname} or {v_varname} + i_propname = an integer property defined via fix property/atom + v_varname = an atom-style or atomfile-style variable {group} args = N groupID1 groupID2 ... N = # of groups groupID1, groupID2, ... = list of N group IDs :pre @@ -80,7 +89,17 @@ fix 1 rods rigid/npt molecule temp 300.0 300.0 100.0 iso 0.5 0.5 10.0 fix 1 particles rigid/npt molecule temp 1.0 1.0 5.0 x 0.5 0.5 1.0 z 0.5 0.5 1.0 couple xz fix 1 water rigid/nph molecule iso 0.5 0.5 1.0 fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0 :pre - + +variable bodyid atom 1.0*gmask(clump1)+2.0*gmask(clump2)+3.0*gmask(clump3) +fix 1 clump rigid custom v_bodyid :pre + +variable bodyid atomfile bodies.txt +fix 1 clump rigid custom v_bodyid :pre + +fix 0 all property/atom i_bodyid +read_restart data.rigid fix 0 NULL Bodies +fix 1 clump rigid/small custom i_bodyid :pre + [Description:] Treat one or more sets of atoms as independent rigid bodies. This @@ -100,7 +119,7 @@ of a biomolecule such as a protein. Example of small rigid bodies are patchy nanoparticles, such as those modeled in "this paper"_#Zhang1 by Sharon Glotzer's group, clumps of -granular particles, lipid molecules consiting of one or more point +granular particles, lipid molecules consisting of one or more point dipoles connected to other spheroids or ellipsoids, irregular particles built from line segments (2d) or triangles (3d), and coarse-grain models of nano or colloidal particles consisting of a @@ -203,11 +222,11 @@ most one rigid body. Which atoms are in which bodies can be defined via several options. NOTE: With the {rigid/small} styles, which require that {bodystyle} be -specified as {molecule}, you can define a system that has no rigid -bodies initially. This is useful when you are using the {mol} keyword -in conjunction with another fix that is adding rigid bodies on-the-fly -as molecules, such as "fix deposit"_fix_deposit.html or "fix -pour"_fix_pour.html. +specified as {molecule} or {custom}, you can define a system that has +no rigid bodies initially. This is useful when you are using the {mol} +keyword in conjunction with another fix that is adding rigid bodies +on-the-fly as molecules, such as "fix deposit"_fix_deposit.html or +"fix pour"_fix_pour.html. For bodystyle {single} the entire fix group of atoms is treated as one rigid body. This option is only allowed for the {rigid} styles. @@ -222,6 +241,15 @@ molecule ID = 0) surrounding rigid bodies, this may not be what you want. Thus you should be careful to use a fix group that only includes atoms you want to be part of rigid bodies. +Bodystyle {custom} is similar to bodystyle {molecule}, however some +custom properties are used to group atoms into rigid bodies. The +special case for molecule/body ID = 0 is not available. Possible +custom properties are an integer property associated with atoms through +"fix property/atom"_fix_property_atom.html or an atom style variable +or an atomfile style variable. For the latter two, the variable value +will be rounded to an integer and then rigid bodies defined from +those values. + For bodystyle {group}, each of the listed groups is treated as a separate rigid body. Only atoms that are also in the fix group are included in each rigid body. This option is only allowed for the @@ -703,6 +731,11 @@ NVT, NPT, NPH rigid styles to add the energy change induced by the thermostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to keeping the objects rigid to the +system's virial as part of "thermodynamic output"_thermo_style.html. +The default is {virial yes} + The "fix_modify"_fix_modify.html {temp} and {press} options are supported by the 4 NPT and NPH rigid styles to change the computes used to calculate the instantaneous pressure tensor. Note that the 2 diff --git a/doc/src/fix_rx.txt b/doc/src/fix_rx.txt index 6a800f3865..0810a34740 100644 --- a/doc/src/fix_rx.txt +++ b/doc/src/fix_rx.txt @@ -7,6 +7,7 @@ :line fix rx command :h3 +fix rx/kk command :h3 [Syntax:] @@ -182,6 +183,29 @@ read_data data.dpd fix foo_SPECIES NULL Species :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/fix_saed_vtk.txt b/doc/src/fix_saed_vtk.txt index 3523233cee..814e17b8e9 100644 --- a/doc/src/fix_saed_vtk.txt +++ b/doc/src/fix_saed_vtk.txt @@ -37,8 +37,8 @@ keyword = {file} or {ave} or {start} or {file} or {overwrite}:l compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5 compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo :pre -fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed -fix saed/vtk 1 1 1 c_2 file Ni_000.saed :pre +fix 1 all saed/vtk 1 1 1 c_1 file Al2O3_001.saed +fix 2 all saed/vtk 1 1 1 c_2 file Ni_000.saed :pre [Description:] diff --git a/doc/src/fix_shake.txt b/doc/src/fix_shake.txt index c187b17c6c..46452a1f7e 100644 --- a/doc/src/fix_shake.txt +++ b/doc/src/fix_shake.txt @@ -58,7 +58,7 @@ required in order to eliminate velocity components along the bonds In order to formulate individual constraints for SHAKE and RATTLE, focus on a single molecule whose bonds are constrained. Let Ri and Vi be the position and velocity of atom {i} at time {n}, for -{i}=1,...,{N}, where {N} is the number of sites of our reference +{i} =1,...,{N}, where {N} is the number of sites of our reference molecule. The distance vector between sites {i} and {j} is given by :c,image(Eqs/fix_rattle_rij.jpg) @@ -186,6 +186,11 @@ to 1 and recompiling LAMMPS. [Restart, fix_modify, output, run start/stop, minimize info:] +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to keeping the constraints to the +system's virial as part of "thermodynamic output"_thermo_style.html. +The default is {virial yes} + No information about these fixes is written to "binary restart files"_restart.html. None of the "fix_modify"_fix_modify.html options are relevant to these fixes. No global or per-atom quantities are diff --git a/doc/src/fix_shardlow.txt b/doc/src/fix_shardlow.txt index 8354b4c41c..24726d8610 100644 --- a/doc/src/fix_shardlow.txt +++ b/doc/src/fix_shardlow.txt @@ -7,6 +7,7 @@ :line fix shardlow command :h3 +fix shardlow/kk command :h3 [Syntax:] @@ -52,6 +53,29 @@ examples/USER/dpd directory. :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/fix_smd.txt b/doc/src/fix_smd.txt index dca45f4548..cb4a40f0fd 100644 --- a/doc/src/fix_smd.txt +++ b/doc/src/fix_smd.txt @@ -101,6 +101,11 @@ See the "read_restart"_read_restart.html command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the added forces on atoms to the +system's virial as part of "thermodynamic output"_thermo_style.html. +The default is {virial no} + The "fix_modify"_fix_modify.html {respa} option is supported by this fix. This allows to set at which level of the "r-RESPA"_run_style.html integrator the fix is adding its forces. Default is the outermost level. diff --git a/doc/src/fix_smd_integrate_tlsph.txt b/doc/src/fix_smd_integrate_tlsph.txt index 24d319bdb9..17c9c0f400 100644 --- a/doc/src/fix_smd_integrate_tlsph.txt +++ b/doc/src/fix_smd_integrate_tlsph.txt @@ -14,15 +14,12 @@ fix ID group-ID smd/integrate_tlsph keyword values :pre ID, group-ID are documented in "fix"_fix.html command smd/integrate_tlsph = style name of this fix command -zero or more keyword/value pairs may be appended :ul - -keyword = {limit_velocity} :l +zero or more keyword/value pairs may be appended +keyword = {limit_velocity} :ul {limit_velocity} value = max_vel max_vel = maximum allowed velocity :pre -:ule - [Examples:] fix 1 all smd/integrate_tlsph diff --git a/doc/src/fix_smd_integrate_ulsph.txt b/doc/src/fix_smd_integrate_ulsph.txt index 0dfb9451de..28e38c7f97 100644 --- a/doc/src/fix_smd_integrate_ulsph.txt +++ b/doc/src/fix_smd_integrate_ulsph.txt @@ -14,9 +14,8 @@ fix ID group-ID smd/integrate_ulsph keyword :pre ID, group-ID are documented in "fix"_fix.html command smd/integrate_ulsph = style name of this fix command -zero or more keyword/value pairs may be appended :ul - -keyword = adjust_radius or limit_velocity +zero or more keyword/value pairs may be appended +keyword = adjust_radius or limit_velocity :ul adjust_radius values = adjust_radius_factor min_nn max_nn adjust_radius_factor = factor which scale the smooth/kernel radius @@ -28,7 +27,7 @@ limit_velocity values = max_velocity [Examples:] -fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 :pre +fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 fix 1 all smd/integrate_ulsph limit_velocity 1000 :pre [Description:] @@ -38,7 +37,7 @@ See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to using Smooth Mach Dynamics The {adjust_radius} keyword activates dynamic adjustment of the per-particle SPH smoothing kernel radius such that the number of neighbors per particles remains within the interval {min_nn} to {max_nn}. The parameter {adjust_radius_factor} determines the amount of adjustment per timestep. Typical values are -{adjust_radius_factor}=1.02, {min_nn}=15, and {max_nn}=20. +{adjust_radius_factor} =1.02, {min_nn} =15, and {max_nn} =20. The {limit_velocity} keyword will control the velocity, scaling the norm of the velocity vector to max_vel in case it exceeds this velocity limit. diff --git a/doc/src/fix_surface_global.txt b/doc/src/fix_surface_global.txt new file mode 100644 index 0000000000..b470babab7 --- /dev/null +++ b/doc/src/fix_surface_global.txt @@ -0,0 +1,19 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix wall/surface/globale command :h3 + +[Description:] + +This feature is not yet implemented. + +[Related commands:] + +"dump image"_dump_image.html + + diff --git a/doc/src/fix_ti_spring.txt b/doc/src/fix_ti_spring.txt index afb1dcf8ff..191f9e7c6b 100644 --- a/doc/src/fix_ti_spring.txt +++ b/doc/src/fix_ti_spring.txt @@ -34,7 +34,7 @@ by performing a nonequilibrium thermodynamic integration between the solid of interest and an Einstein crystal. A detailed explanation of how to use this command and choose its parameters for optimal performance and accuracy is given in the paper by -"Freitas"_#Freitas. The paper also presents a short summary of the +"Freitas"_#Freitas1. The paper also presents a short summary of the theory of nonequilibrium thermodynamic integrations. The thermodynamic integration procedure is performed by rescaling the @@ -67,13 +67,13 @@ of lambda is kept equal to zero and the fix has no other effect on the dynamics of the system. The processes described above is known as nonequilibrium thermodynamic -integration and is has been shown ("Freitas"_#Freitas) to present a +integration and is has been shown ("Freitas"_#Freitas1) to present a much superior efficiency when compared to standard equilibrium methods. The reason why the switching it is made in both directions (potential to Einstein crystal and back) is to eliminate the dissipated heat due to the nonequilibrium process. Further details about nonequilibrium thermodynamic integration and its implementation -in LAMMPS is available in "Freitas"_#Freitas. +in LAMMPS is available in "Freitas"_#Freitas1. The {function} keyword allows the use of two different lambda paths. Option {1} results in a constant rate of change of lambda with @@ -94,7 +94,7 @@ thermodynamic integration. The use of option {2} is recommended since it results in better accuracy and less dissipation without any increase in computational resources cost. -NOTE: As described in "Freitas"_#Freitas, it is important to keep the +NOTE: As described in "Freitas"_#Freitas1, it is important to keep the center-of-mass fixed during the thermodynamic integration. A nonzero total velocity will result in divergences during the integration due to the fact that the atoms are 'attached' to their equilibrium @@ -156,7 +156,7 @@ The keyword default is function = 1. :line -:link(Freitas) +:link(Freitas1) [(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt index 6d76956620..e814c89a07 100644 --- a/doc/src/fix_wall.txt +++ b/doc/src/fix_wall.txt @@ -7,6 +7,7 @@ :line fix wall/lj93 command :h3 +fix wall/lj93/kk command :h3 fix wall/lj126 command :h3 fix wall/lj1043 command :h3 fix wall/colloid command :h3 @@ -251,6 +252,11 @@ fix to add the energy of interaction between atoms and each wall to the system's potential energy as part of "thermodynamic output"_thermo_style.html. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the interaction between +atoms and each wall to the system's virial as part of "thermodynamic +output"_thermo_style.html. The default is {virial no} + The "fix_modify"_fix_modify.html {respa} option is supported by this fix. This allows to set at which level of the "r-RESPA"_run_style.html integrator the fix is adding its forces. Default is the outermost level. @@ -277,6 +283,31 @@ the total potential energy of the system (the quantity being minimized), you MUST enable the "fix_modify"_fix_modify.html {energy} option for this fix. +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] none [Related commands:] diff --git a/doc/src/fix_wall_ees.txt b/doc/src/fix_wall_ees.txt index a8688e8e41..f141a19405 100644 --- a/doc/src/fix_wall_ees.txt +++ b/doc/src/fix_wall_ees.txt @@ -50,17 +50,17 @@ fix ees_cube all wall/region/ees myCube 1.0 1.0 2.5 :pre Fix {wall/ees} bounds the simulation domain on one or more of its faces with a flat wall that interacts with the ellipsoidal atoms in the group by generating a force on the atom in a direction perpendicular to -the wall and a torque parallel with the wall.  The energy of +the wall and a torque parallel with the wall. The energy of wall-particle interactions E is given by: :c,image(Eqs/fix_wall_ees.jpg) Introduced by Babadi and Ejtehadi in "(Babadi)"_#BabadiEjtehadi. Here, {r} is the distance from the particle to the wall at position {coord}, -and Rc is the {cutoff} distance at which the  particle and wall no -longer interact. Also,  sigma_n is the distance between center of -ellipsoid and the nearest point of its surface to the wall  The energy -of the wall (see the image below). +and Rc is the {cutoff} distance at which the particle and wall no +longer interact. Also, sigma_n is the distance between center of +ellipsoid and the nearest point of its surface to the wall. The energy +of the wall is: :c,image(JPG/fix_wall_ees_image.jpg) @@ -68,21 +68,22 @@ Details of using this command and specifications are the same as fix/wall command. You can also find an example in USER/ees/ under examples/ directory. -The prefactor {epsilon} can be thought of as an -effective Hamaker constant with energy units for the strength of the -ellipsoid-wall interaction.  More specifically, the {epsilon} pre-factor -= 8 * pi^2 * rho_wall * rho_ellipsoid * epsilon -* sigma_a * sigma_b * sigma_c, where epsilon is the LJ parameters for -the constituent LJ particles and sigma_a, sigma_b, and sigma_c are radii -of ellipsoidal particles. Rho_wall and rho_ellipsoid are the number +The prefactor {epsilon} can be thought of as an +effective Hamaker constant with energy units for the strength of the +ellipsoid-wall interaction. More specifically, the {epsilon} pre-factor += 8 * pi^2 * rho_wall * rho_ellipsoid * epsilon +* sigma_a * sigma_b * sigma_c, where epsilon is the LJ parameters for +the constituent LJ particles and sigma_a, sigma_b, and sigma_c are radii +of ellipsoidal particles. Rho_wall and rho_ellipsoid are the number density of the constituent particles, in the wall and ellipsoid respectively, in units of 1/volume. NOTE: You must insure that r is always bigger than sigma_n for -all particles in the group, or LAMMPS will generate an error.  This +all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles touching the wall -position {coord} (r = sigma_n) or with particles penetrating the wall (0 =< r < sigma_n) or with particles on the wrong side of the -wall (r < 0). +position {coord} (r = sigma_n) or with particles penetrating the wall +(0 =< r < sigma_n) or with particles on the wrong side of the +wall (r < 0). Fix {wall/region/ees} treats the surface of the geometric region defined @@ -93,7 +94,7 @@ Other details of this command are the same as for the "fix wall/region"_fix_wall_region.html command. One may also find an example of using this fix in the examples/USER/misc/ees/ directory. -[Restrictions:] +[Restrictions:] This fix is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the "Making diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index ca5335e3fb..9700545dc9 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -15,7 +15,7 @@ fix ID group-ID wall/region region-ID style epsilon sigma cutoff :pre ID, group-ID are documented in "fix"_fix.html command wall/region = style name of this fix command region-ID = region whose boundary will act as wall -style = {lj93} or {lj126} or {colloid} or {harmonic} +style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) sigma = size factor for wall-particle interaction (distance units) cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul @@ -112,6 +112,10 @@ For style {lj126}, the energy E is given by the 12/6 potential: :c,image(Eqs/pair_lj.jpg) +For style {wall/lj1043}, the energy E is given by the 10/4/3 potential: + +:c,image(Eqs/fix_wall_lj1043.jpg) + For style {colloid}, the energy E is given by an integrated form of the "pair_style colloid"_pair_colloid.html potential: @@ -128,49 +132,8 @@ surface no longer interact. The energy of the wall potential is shifted so that the wall-particle interaction energy is 0.0 at the cutoff distance. -For the {lj93} and {lj126} styles, {epsilon} and {sigma} are the usual -Lennard-Jones parameters, which determine the strength and size of the -particle as it interacts with the wall. Epsilon has energy units. -Note that this {epsilon} and {sigma} may be different than any -{epsilon} or {sigma} values defined for a pair style that computes -particle-particle interactions. - -The {lj93} interaction is derived by integrating over a 3d -half-lattice of Lennard-Jones 12/6 particles. The {lj126} interaction -is effectively a harder, more repulsive wall interaction. - -For the {colloid} style, {epsilon} is effectively a Hamaker constant -with energy units for the colloid-wall interaction, {R} is the radius -of the colloid particle, {D} is the distance from the surface of the -colloid particle to the wall (r-R), and {sigma} is the size of a -constituent LJ particle inside the colloid particle. Note that the -cutoff distance Rc in this case is the distance from the colloid -particle center to the wall. - -The {colloid} interaction is derived by integrating over constituent -LJ particles of size {sigma} within the colloid particle and a 3d -half-lattice of Lennard-Jones 12/6 particles of size {sigma} in the -wall. - -For the {wall/harmonic} style, {epsilon} is effectively the spring -constant K, and has units (energy/distance^2). The input parameter -{sigma} is ignored. The minimum energy position of the harmonic -spring is at the {cutoff}. This is a repulsive-only spring since the -interaction is truncated at the {cutoff} - -NOTE: For all of the styles, you must insure that r is always > 0 for -all particles in the group, or LAMMPS will generate an error. This -means you cannot start your simulation with particles on the region -surface (r = 0) or with particles on the wrong side of the region -surface (r < 0). For the {wall/lj93} and {wall/lj126} styles, the -energy of the wall/particle interaction (and hence the force on the -particle) blows up as r -> 0. The {wall/colloid} style is even more -restrictive, since the energy blows up as D = r-R -> 0. This means -the finite-size particles of radius R must be a distance larger than R -from the region surface. The {harmonic} style is a softer potential -and does not blow up as r -> 0, but you must use a large enough -{epsilon} that particles always reamin on the correct side of the -region surface (r > 0). +For a full description of these wall styles, see fix_style +"wall"_fix_wall.html [Restart, fix_modify, output, run start/stop, minimize info:] @@ -182,6 +145,11 @@ fix to add the energy of interaction between atoms and the wall to the system's potential energy as part of "thermodynamic output"_thermo_style.html. +The "fix_modify"_fix_modify.html {virial} option is supported by this +fix to add the contribution due to the interaction between +atoms and each wall to the system's virial as part of "thermodynamic +output"_thermo_style.html. The default is {virial no} + The "fix_modify"_fix_modify.html {respa} option is supported by this fix. This allows to set at which level of the "r-RESPA"_run_style.html integrator the fix is adding its forces. Default is the outermost level. diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 3dc5e77e14..c3fcc06bf1 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -33,6 +33,7 @@ Fixes :h1 fix_drude fix_drude_transform fix_dpd_energy + fix_dpd_source fix_dt_reset fix_efield fix_ehex @@ -58,6 +59,7 @@ Fixes :h1 fix_langevin fix_langevin_drude fix_langevin_eff + fix_latte fix_lb_fluid fix_lb_momentum fix_lb_pc @@ -71,9 +73,11 @@ Fixes :h1 fix_move fix_mscg fix_msst + fix_mvv_dpd fix_neb fix_nh fix_nh_eff + fix_nh_uef fix_nph_asphere fix_nph_body fix_nph_sphere @@ -111,7 +115,8 @@ Fixes :h1 fix_press_berendsen fix_print fix_property_atom - fix_python + fix_python_invoke + fix_python_move fix_qbmsst fix_qeq fix_qeq_comb @@ -122,6 +127,7 @@ Fixes :h1 fix_reaxc_species fix_recenter fix_restrain + fix_rhok fix_rigid fix_rx fix_saed_vtk @@ -142,6 +148,7 @@ Fixes :h1 fix_srd fix_store_force fix_store_state + fix_surface_global fix_temp_berendsen fix_temp_csvr fix_temp_rescale diff --git a/doc/src/group.txt b/doc/src/group.txt index afa218c5a3..dddb0459e3 100644 --- a/doc/src/group.txt +++ b/doc/src/group.txt @@ -13,11 +13,13 @@ group command :h3 group ID style args :pre ID = user-defined name of the group :ulb,l -style = {delete} or {region} or {type} or {id} or {molecule} or {variable} or \ +style = {delete} or {clear} or {empty} or {region} or \ + {type} or {id} or {molecule} or {variable} or \ {include} or {subtract} or {union} or {intersect} or \ {dynamic} or {static} :l {delete} = no args {clear} = no args + {empty} = no args {region} args = region-ID {type} or {id} or {molecule} args = list of one or more atom types, atom IDs, or molecule IDs @@ -41,6 +43,7 @@ style = {delete} or {region} or {type} or {id} or {molecule} or {variable} or \ keyword = {region} or {var} or {every} {region} value = region-ID {var} value = name of variable + {property} value = name of per-atom property {every} value = N = update group every this many timesteps {static} = no args :pre :ule @@ -99,6 +102,10 @@ e.g. using the "run every"_run.html command if a fix or compute or other operation expects the atoms in the group to remain constant, but LAMMPS does not check for this. +The {empty} style creates an empty group, which is useful for commands +like "fix gcmc"_fix_gcmc.html or with complex scripts that add atoms +to a group. + The {region} style puts all atoms in the region volume into the group. Note that this is a static one-time assignment. The atoms remain assigned (or not assigned) to the group even in they later move out of @@ -215,7 +222,11 @@ conditions are applied. If the {region} keyword is used, atoms not in the specified region are removed from the dynamic group. If the {var} keyword is used, the variable name must be an atom-style or atomfile-style variable. The variable is evaluated and atoms whose -per-atom values are 0.0, are removed from the dynamic group. +per-atom values are 0.0, are removed from the dynamic group. If the {property} +keyword is used, the per-atom property name must be a previously defined +per-atom property. The per-atom property is evaluated and atoms whose +values are 0.0 are removed from the dynamic group, otherwise they +are added to the group. The assignment of atoms to a dynamic group is done at the beginning of each run and on every timestep that is a multiple of {N}, which is the diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt new file mode 100644 index 0000000000..34683ca2bb --- /dev/null +++ b/doc/src/improper_inversion_harmonic.txt @@ -0,0 +1,65 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +improper_style inversion/harmonic command :h3 + +[Syntax:] + +improper_style inversion/harmonic :pre + +[Examples:] + +improper_style inversion/harmonic +improper_coeff 1 18.776340 0.000000 :pre + +[Description:] + +The {inversion/harmonic} improper style follows the Wilson-Decius +out-of-plane angle definition and uses an harmonic potential: + +:c,image(Eqs/improper_inversion_harmonic.jpg) + +where K is the force constant and omega is the angle evaluated for +all three axis-plane combinations centered around the atom I. For +the IL axis and the IJK plane omega looks as follows: + +:c,image(Eqs/umbrella.jpg) + +Note that the {inversion/harmonic} angle term evaluation differs to +the "improper_umbrella"_improper_umbrella.html due to the cyclic +evaluation of all possible angles omega. + +The following coefficients must be defined for each improper type via +the "improper_coeff"_improper_coeff.html command as in the example +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +K (energy) +omega0 (degrees) :ul + +If omega0 = 0 the potential term has a minimum for the planar +structure. Otherwise it has two minima at +/- omega0, with a barrier +in between. + +:line + +[Restrictions:] + +This improper style can only be used if LAMMPS was built with the +USER-MOFFF package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"improper_coeff"_improper_coeff.html + +[Default:] none + +:line + diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt index ced6128879..ca6c839c95 100644 --- a/doc/src/impropers.txt +++ b/doc/src/impropers.txt @@ -12,6 +12,7 @@ Improper Styles :h1 improper_fourier improper_harmonic improper_hybrid + improper_inversion_harmonic improper_none improper_ring improper_umbrella diff --git a/doc/src/info.txt b/doc/src/info.txt index 43b430f746..d5b5bd97b9 100644 --- a/doc/src/info.txt +++ b/doc/src/info.txt @@ -12,7 +12,7 @@ info command :h3 info args :pre -args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {styles}, {time}, or {configuration} +args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {coeffs}, {styles}, {time}, or {configuration} {out} values = {screen}, {log}, {append} filename, {overwrite} filename {styles} values = {all}, {angle}, {atom}, {bond}, {compute}, {command}, {dump}, {dihedral}, {fix}, {improper}, {integrate}, {kspace}, {minimize}, {pair}, {region} :ul @@ -81,6 +81,11 @@ The {variables} category prints a list of all currently defined variables, their names, styles, definition and last computed value, if available. +The {coeffs} category prints a list for each defined force style +(pair, bond, angle, dihedral, improper) indicating which of the +corresponding coefficients have been set. This can be very helpful +to debug error messages like "All pair coeffs are not set". + The {styles} category prints the list of styles available in the current LAMMPS binary. It supports one of the following options to control which category of styles is printed out: diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 76b6743657..878e4ad355 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -1,6 +1,5 @@ -#HTMLDOC 1.8.27 --t pdf14 -f "../Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=1 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont helvetica --bodyfont times --headfootsize 11.0 --headfootfont helvetica --charset iso-8859-1 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all --owner-password "" --user-password "" --browserwidth 680 --no-strict --no-overflow - +#HTMLDOC 1.8.28 +-t pdf14 -f "../Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=9 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont Sans --bodyfont Serif --headfootsize 11.0 --headfootfont Sans-Bold --charset iso-8859-15 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all --owner-password "" --user-password "" --browserwidth 680 --no-strict --no-overflow Manual.html Section_intro.html Section_start.html @@ -21,6 +20,8 @@ Section_python.html Section_errors.html Section_history.html +lammps_tutorials.html +tutorial_bash_on_windows.html tutorial_drude.html tutorial_github.html tutorial_pylammps.html @@ -28,6 +29,7 @@ tutorial_pylammps.html body.html manifolds.html +lammps_commands.html angle_coeff.html angle_style.html atom_modify.html @@ -61,6 +63,7 @@ dump_modify.html dump_molfile.html dump_netcdf.html dump_vtk.html +dump_cfg_uef.html echo.html fix.html fix_modify.html @@ -115,6 +118,7 @@ suffix.html tad.html temper.html temper_grem.html +temper_npt.html thermo.html thermo_modify.html thermo_style.html @@ -136,7 +140,6 @@ fix_adapt_fep.html fix_addforce.html fix_addtorque.html fix_append_atoms.html -fix_atc.html fix_atom_swap.html fix_ave_atom.html fix_ave_chunk.html @@ -156,6 +159,7 @@ fix_controller.html fix_deform.html fix_deposit.html fix_dpd_energy.html +fix_dpd_source.html fix_drag.html fix_drude.html fix_drude_transform.html @@ -184,6 +188,7 @@ fix_ipi.html fix_langevin.html fix_langevin_drude.html fix_langevin_eff.html +fix_latte.html fix_lb_fluid.html fix_lb_momentum.html fix_lb_pc.html @@ -197,6 +202,7 @@ fix_momentum.html fix_move.html fix_mscg.html fix_msst.html +fix_mvv_dpd.html fix_neb.html fix_nh.html fix_nh_eff.html @@ -227,6 +233,7 @@ fix_nvt_manifold_rattle.html fix_nvt_sllod.html fix_nvt_sllod_eff.html fix_nvt_sphere.html +fix_nh_uef.html fix_oneway.html fix_orient.html fix_phonon.html @@ -237,7 +244,8 @@ fix_pour.html fix_press_berendsen.html fix_print.html fix_property_atom.html -fix_python.html +fix_python_invoke.html +fix_python_move.html fix_qbmsst.html fix_qeq.html fix_qeq_comb.html @@ -249,6 +257,7 @@ fix_reaxc_species.html fix_recenter.html fix_restrain.html fix_rigid.html +fix_rhok.html fix_rx.html fix_saed_vtk.html fix_setforce.html @@ -268,6 +277,7 @@ fix_spring_self.html fix_srd.html fix_store_force.html fix_store_state.html +fix_surface_global.html fix_temp_berendsen.html fix_temp_csvr.html fix_temp_rescale.html @@ -315,6 +325,7 @@ compute_dipole_chunk.html compute_displace_atom.html compute_dpd.html compute_dpd_atom.html +compute_edpd_temp_atom.html compute_erotate_asphere.html compute_erotate_rigid.html compute_erotate_sphere.html @@ -349,6 +360,7 @@ compute_pe.html compute_pe_atom.html compute_plasticity_atom.html compute_pressure.html +compute_pressure_uef.html compute_property_atom.html compute_property_chunk.html compute_property_local.html @@ -380,6 +392,7 @@ compute_smd_vol.html compute_sna_atom.html compute_stress_atom.html compute_tally.html +compute_tdpd_cc_atom.html compute_temp.html compute_temp_asphere.html compute_temp_body.html @@ -397,6 +410,7 @@ compute_temp_region.html compute_temp_region_eff.html compute_temp_rotate.html compute_temp_sphere.html +compute_temp_uef.html compute_ti.html compute_torque_chunk.html compute_vacf.html @@ -410,11 +424,13 @@ pair_airebo.html pair_awpmd.html pair_beck.html pair_body.html +pair_body_rounded_polygon.html pair_bop.html pair_born.html pair_brownian.html pair_buck.html pair_buck_long.html +pair_buck6d_coul_gauss.html pair_charmm.html pair_class2.html pair_colloid.html @@ -431,6 +447,7 @@ pair_edip.html pair_eff.html pair_eim.html pair_exp6_rx.html +pair_extep.html pair_gauss.html pair_gayberne.html pair_gran.html @@ -457,6 +474,7 @@ pair_mdf.html pair_meam.html pair_meam_spline.html pair_meam_sw_spline.html +pair_meso.html pair_mgpt.html pair_mie.html pair_momb.html @@ -498,6 +516,7 @@ pair_tersoff_mod.html pair_tersoff_zbl.html pair_thole.html pair_tri_lj.html +pair_ufm.html pair_vashishta.html pair_yukawa.html pair_yukawa_colloid.html @@ -507,7 +526,7 @@ pair_zero.html bond_class2.html bond_fene.html bond_fene_expand.html -bond_oxdna.html +bond_gromos.html bond_harmonic.html bond_harmonic_shift.html bond_harmonic_shift_cut.html @@ -515,6 +534,7 @@ bond_hybrid.html bond_morse.html bond_none.html bond_nonlinear.html +bond_oxdna.html bond_quartic.html bond_table.html bond_zero.html @@ -522,6 +542,7 @@ bond_zero.html angle_charmm.html angle_class2.html angle_cosine.html +angle_cosine_buck6d.html angle_cosine_delta.html angle_cosine_periodic.html angle_cosine_shift.html @@ -561,11 +582,13 @@ improper_distance.html improper_fourier.html improper_harmonic.html improper_hybrid.html +improper_inversion_harmonic.html improper_none.html improper_ring.html improper_umbrella.html improper_zero.html +fix_atc.html USER/atc/man_add_molecule.html USER/atc/man_add_species.html USER/atc/man_atom_element_map.html @@ -644,4 +667,3 @@ USER/atc/man_unfix_flux.html USER/atc/man_unfix_nodes.html USER/atc/man_write_atom_weights.html USER/atc/man_write_restart.html - diff --git a/doc/src/lammps_commands.txt b/doc/src/lammps_commands.txt new file mode 100644 index 0000000000..f9c2e7366a --- /dev/null +++ b/doc/src/lammps_commands.txt @@ -0,0 +1,10 @@ + +LAMMPS Commands :h1 + +The following pages contain the detailed documentation of all +LAMMPS commands included in this version of LAMMPS. Generic +commands are listed first (in alphabetical order) followed by +command categories like compute styles or pair styles and so on. + +The documentation for the USER-ATC package fix_modify commands +follow at the very end of this manual. diff --git a/doc/src/lammps_tutorials.txt b/doc/src/lammps_tutorials.txt new file mode 100644 index 0000000000..5ceda65b60 --- /dev/null +++ b/doc/src/lammps_tutorials.txt @@ -0,0 +1,6 @@ + +Tutorials :h2 + +The following pages contain some in-depth tutorials for +selected topics, that did not fit into any other place +in the manual. diff --git a/doc/src/manifolds.txt b/doc/src/manifolds.txt index c9bb1ce57f..36c6caacb7 100644 --- a/doc/src/manifolds.txt +++ b/doc/src/manifolds.txt @@ -6,7 +6,7 @@ :line -Manifolds (surfaces) :h3 +Manifolds (surfaces) :h1 [Overview:] diff --git a/doc/src/neb.txt b/doc/src/neb.txt index 144fe8bdef..56f075c301 100644 --- a/doc/src/neb.txt +++ b/doc/src/neb.txt @@ -322,9 +322,9 @@ the fix neb command. The forward (reverse) energy barrier is the potential energy of the highest replica minus the energy of the first (last) replica. -Supplementary informations for all replicas can be printed out to the -screen and master log.lammps file by adding the verbose keyword. These -informations include the following. The "path angle" (pathangle) for +Supplementary information for all replicas can be printed out to the +screen and master log.lammps file by adding the verbose keyword. This +information include the following. The "path angle" (pathangle) for the replica i which is the angle between the 3N-length vectors (Ri-1 - Ri) and (Ri+1 - Ri) (where Ri is the atomic coordinates of replica i). A "path angle" of 180 indicates that replicas i-1, i and i+1 are @@ -339,8 +339,8 @@ energy gradient of image i. ReplicaForce is the two-norm of the 3N-length force vector (including nudging forces) for replica i. MaxAtomForce is the maximum force component of any atom in replica i. -When a NEB calculation does not converge properly, these suplementary -informations can help understanding what is going wrong. For instance +When a NEB calculation does not converge properly, the suplementary +information can help understanding what is going wrong. For instance when the path angle becomes accute the definition of tangent used in the NEB calculation is questionable and the NEB cannot may diverge "(Maras)"_#Maras2. diff --git a/doc/src/neigh_modify.txt b/doc/src/neigh_modify.txt index 5c149d892d..c4544cb29b 100644 --- a/doc/src/neigh_modify.txt +++ b/doc/src/neigh_modify.txt @@ -109,7 +109,8 @@ atoms in the specified group. This can be useful for models where a large portion of the simulation is particles that do not interact with other particles or with each other via pairwise interactions. The group specified with this option must also be specified via the -"atom_modify first"_atom_modify.html command. +"atom_modify first"_atom_modify.html command. Note that specifying +"all" as the group-ID effectively turns off the {include} option. The {exclude} option turns off pairwise interactions between certain pairs of atoms, by not including them in the neighbor list. These are @@ -213,5 +214,5 @@ space. [Default:] The option defaults are delay = 10, every = 1, check = yes, once = no, -cluster = no, include = all, exclude = none, page = 100000, one = -2000, and binsize = 0.0. +cluster = no, include = all (same as no include option defined), +exclude = none, page = 100000, one = 2000, and binsize = 0.0. diff --git a/doc/src/package.txt b/doc/src/package.txt index 1b9092644f..5c698934e8 100644 --- a/doc/src/package.txt +++ b/doc/src/package.txt @@ -62,7 +62,7 @@ args = arguments specific to the style :l {no_affinity} values = none {kokkos} args = keyword value ... zero or more keyword/value pairs may be appended - keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} + keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} {neigh} value = {full} or {half} full = full neighbor list half = half neighbor list built in thread-safe manner @@ -75,9 +75,10 @@ args = arguments specific to the style :l {binsize} value = size size = bin size for neighbor list construction (distance units) {comm} value = {no} or {host} or {device} - use value for both comm/exchange and comm/forward + use value for comm/exchange and comm/forward and comm/reverse {comm/exchange} value = {no} or {host} or {device} {comm/forward} value = {no} or {host} or {device} + {comm/reverse} value = {no} or {host} or {device} no = perform communication pack/unpack in non-KOKKOS mode host = perform pack/unpack on host (e.g. with OpenMP threading) device = perform pack/unpack on device (e.g. on GPU) @@ -335,7 +336,8 @@ from the USER-INTEL package is not used, then the LRT setting is ignored and no extra threads are generated. Enabling LRT will replace the "run_style"_run_style.html with the {verlet/lrt/intel} style that is identical to the default {verlet} style aside from supporting the -LRT feature. +LRT feature. This feature requires setting the preprocessor flag +-DLMP_INTEL_USELRT in the makefile when compiling LAMMPS. The {balance} keyword sets the fraction of "pair style"_pair_style.html work offloaded to the coprocessor for split @@ -428,17 +430,18 @@ Coulombic solver"_kspace_style.html because the GPU is faster at performing pairwise interactions, then this rule of thumb may give too large a binsize. -The {comm} and {comm/exchange} and {comm/forward} keywords determine +The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} keywords determine whether the host or device performs the packing and unpacking of data when communicating per-atom data between processors. "Exchange" communication happens only on timesteps that neighbor lists are rebuilt. The data is only for atoms that migrate to new processors. -"Forward" communication happens every timestep. The data is for atom +"Forward" communication happens every timestep. "Reverse" communication +happens every timestep if the {newton} option is on. The data is for atom coordinates and any other atom properties that needs to be updated for ghost atoms owned by each processor. The {comm} keyword is simply a short-cut to set the same value -for both the {comm/exchange} and {comm/forward} keywords. +for both the {comm/exchange} and {comm/forward} and {comm/reverse} keywords. The value options for all 3 keywords are {no} or {host} or {device}. A value of {no} means to use the standard non-KOKKOS method of diff --git a/doc/src/pair_airebo.txt b/doc/src/pair_airebo.txt index e66ecb637f..1aa017f278 100644 --- a/doc/src/pair_airebo.txt +++ b/doc/src/pair_airebo.txt @@ -7,10 +7,13 @@ :line pair_style airebo command :h3 +pair_style airebo/intel command :h3 pair_style airebo/omp command :h3 pair_style airebo/morse command :h3 +pair_style airebo/morse/intel command :h3 pair_style airebo/morse/omp command :h3 pair_style rebo command :h3 +pair_style rebo/intel command :h3 pair_style rebo/omp command :h3 [Syntax:] diff --git a/doc/src/pair_body_rounded_polygon.txt b/doc/src/pair_body_rounded_polygon.txt new file mode 100644 index 0000000000..b6dc2e37b5 --- /dev/null +++ b/doc/src/pair_body_rounded_polygon.txt @@ -0,0 +1,19 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style body/rounded/polygon command :h3 + +[Description:] + +Note: This feature is not yet implemented. + +[Related commands:] + +"pair_style body"_pair_body.html + +[Default:] none diff --git a/doc/src/pair_born.txt b/doc/src/pair_born.txt index a3cc744a22..a016f77fa3 100644 --- a/doc/src/pair_born.txt +++ b/doc/src/pair_born.txt @@ -17,6 +17,7 @@ pair_style born/coul/long/omp command :h3 pair_style born/coul/msm command :h3 pair_style born/coul/msm/omp command :h3 pair_style born/coul/wolf command :h3 +pair_style born/coul/wolf/cs command :h3 pair_style born/coul/wolf/gpu command :h3 pair_style born/coul/wolf/omp command :h3 pair_style born/coul/dsf command :h3 @@ -36,7 +37,7 @@ args = list of arguments for a particular style :ul {born/coul/msm} args = cutoff (cutoff2) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) - {born/coul/wolf} args = alpha cutoff (cutoff2) + {born/coul/wolf} or {born/coul/wolf/cs} args = alpha cutoff (cutoff2) alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) @@ -65,6 +66,7 @@ pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre pair_style born/coul/wolf 0.25 10.0 pair_style born/coul/wolf 0.25 10.0 9.0 +pair_style born/coul/wolf/cs 0.25 10.0 9.0 pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre @@ -106,8 +108,9 @@ damped shifted force model as in the "coul/dsf"_pair_coul.html style. Style {born/coul/long/cs} is identical to {born/coul/long} except that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow charges on core and shell particles to be separated by r = -0.0. The same correction is introduced for {born/coul/dsf/cs} style -which is identical to {born/coul/dsf}. +0.0. The same correction is introduced for the {born/coul/dsf/cs} +style which is identical to {born/coul/dsf}. And likewise for +{born/coul/wolf/cs} style which is identical to {born/coul/wolf}. Note that these potentials are related to the "Buckingham potential"_pair_buck.html. diff --git a/doc/src/pair_buck6d_coul_gauss.txt b/doc/src/pair_buck6d_coul_gauss.txt new file mode 100644 index 0000000000..879972772b --- /dev/null +++ b/doc/src/pair_buck6d_coul_gauss.txt @@ -0,0 +1,138 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style buck6d/coul/gauss/dsf :h3 +pair_style buck6d/coul/gauss/long :h3 + +[Syntax:] + +pair_style style args :pre + +style = {buck6d/coul/gauss/dsf} or {buck6d/coul/gauss/long} +args = list of arguments for a particular style :ul + {buck6d/coul/gauss/dsf} args = smooth cutoff (cutoff2) + smooth = smoothing onset within Buckingham cutoff (ratio) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + {buck6d/coul/gauss/long} args = smooth smooth2 cutoff (cutoff2) + smooth = smoothing onset within Buckingham cutoff (ratio) + smooth2 = smoothing onset within Coulombic cutoff (ratio) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre + +[Examples:] + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 +pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 :pre + +pair_style buck6d/coul/gauss/long 0.9000 1.0000 12.0000 +pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 :pre + +[Description:] + +The {buck6d/coul/gauss} styles evaluate vdW and Coulomb +interactions following the MOF-FF force field after +"(Schmid)"_#Schmid. The vdW term of the {buck6d} styles +computes a dispersion damped Buckingham potential: + +:c,image(Eqs/pair_buck6d.jpg) + +where A and C are a force constant, kappa is an ionic-pair dependent +reciprocal length parameter, D is a dispersion correction parameter, +and the cutoff Rc truncates the interaction distance. +The first term in the potential corresponds to the Buckingham +repulsion term and the second term to the dispersion attraction with +a damping correction analog to the Grimme correction used in DFT. +The latter corrects for artifacts occurring at short distances which +become an issue for soft vdW potentials. + +The {buck6d} styles include a smoothing function which is invoked +according to the global smooting parameter within the specified +cutoff. Hereby a parameter of i.e. 0.9 invokes the smoothing +within 90% of the cutoff. No smoothing is applied at a value +of 1.0. For the {gauss/dsf} style this smoothing is only applicable +for the dispersion damped Buckingham potential. For the {gauss/long} +styles the smoothing function can also be invoked for the real +space coulomb interactions which enforce continous energies and +forces at the cutoff. + +Both styles {buck6d/coul/gauss/dsf} and {buck6d/coul/gauss/long} +evaluate a Coulomb potential using spherical Gaussian type charge +distributions which effectively dampen electrostatic ineractions +for high charges at close distances. The electrostatic potential +is thus evaluated as: + +:c,image(Eqs/pair_coul_gauss.jpg) + +where C is an energy-conversion constant, Qi and Qj are the +charges on the 2 atoms, epsilon is the dielectric constant which +can be set by the "dielectric"_dielectric.html command, alpha is +ion pair dependent damping parameter and erf() is the error-function. +The cutoff Rc truncates the interaction distance. + +The style {buck6d/coul/gauss/dsf} computes the Coulomb interaction +via the damped shifted force model described in "(Fennell)"_#Fennell +approximating an Ewald sum similar to the "pair coul/dsf"_pair_coul.html +styles. In {buck6d/coul/gauss/long} an additional damping factor is +applied to the Coulombic term so it can be used in conjunction with the +"kspace_style"_kspace_style.html command and its {ewald} or {pppm} +options. The Coulombic cutoff in this case separates the real and +reciprocal space evaluation of the Ewald sum. + +If one cutoff is specified it is used for both the vdW and Coulomb +terms. If two cutoffs are specified, the first is used as the cutoff +for the vdW terms, and the second is the cutoff for the Coulombic term. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +A (energy units) +rho (distance^-1 units) +C (energy-distance^6 units) +D (distance^14 units) +alpha (distance^-1 units) +cutoff (distance units) :ul + +The second coefficient, rho, must be greater than zero. The latter +coefficient is optional. If not specified, the global vdW cutoff +is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +These pair styles do not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. + +These styles do not support the "pair_modify"_pair_modify.html shift +option for the energy. Instead the smoothing function should be applied +by setting the global smoothing parameter to a value < 1.0. + +These styles write their information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +[Restrictions:] + +These styles are part of the USER-MOFFF package. They are only enabled +if LAMMPS was built with that package. See the +"Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:link(Schmid) +[(Schmid)] S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T.K. Roy and R. Schmid, Phys. Status Solidi B, 6, 1128 (2013). +:link(Fennell) +[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 234104 (2006). diff --git a/doc/src/pair_charmm.txt b/doc/src/pair_charmm.txt index ef4ef41c95..75a8e4bff9 100644 --- a/doc/src/pair_charmm.txt +++ b/doc/src/pair_charmm.txt @@ -7,6 +7,7 @@ :line pair_style lj/charmm/coul/charmm command :h3 +pair_style lj/charmm/coul/charmm/intel command :h3 pair_style lj/charmm/coul/charmm/omp command :h3 pair_style lj/charmm/coul/charmm/implicit command :h3 pair_style lj/charmm/coul/charmm/implicit/omp command :h3 diff --git a/doc/src/pair_coul.txt b/doc/src/pair_coul.txt index 29e5beed3c..4cca5ee0d7 100644 --- a/doc/src/pair_coul.txt +++ b/doc/src/pair_coul.txt @@ -29,6 +29,7 @@ pair_style coul/streitz command :h3 pair_style coul/wolf command :h3 pair_style coul/wolf/kk command :h3 pair_style coul/wolf/omp command :h3 +pair_style coul/wolf/cs command :h3 pair_style tip4p/cut command :h3 pair_style tip4p/long command :h3 pair_style tip4p/cut/omp command :h3 @@ -43,6 +44,7 @@ pair_style coul/long cutoff pair_style coul/long/cs cutoff pair_style coul/long/gpu cutoff pair_style coul/wolf alpha cutoff +pair_style coul/wolf/cs alpha cutoff pair_style coul/streitz cutoff keyword alpha pair_style tip4p/cut otype htype btype atype qdist cutoff pair_style tip4p/long otype htype btype atype qdist cutoff :pre @@ -72,6 +74,7 @@ pair_style coul/msm 10.0 pair_coeff * * :pre pair_style coul/wolf 0.2 9.0 +pair_style coul/wolf/cs 0.2 9.0 pair_coeff * * :pre pair_style coul/streitz 12.0 ewald @@ -202,7 +205,9 @@ interactions outside that distance are computed in reciprocal space. Style {coul/long/cs} is identical to {coul/long} except that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow -charges on core and shell particles to be separated by r = 0.0. +charges on core and shell particles to be separated by r = 0.0. The +same correction is introduced for the {coul/wolf/cs} style which is +identical to {coul/wolf}. Styles {tip4p/cut} and {tip4p/long} implement the coulomb part of the TIP4P water model of "(Jorgensen)"_#Jorgensen3, which introduces diff --git a/doc/src/pair_cs.txt b/doc/src/pair_cs.txt index 64dfc20d47..c1084c6087 100644 --- a/doc/src/pair_cs.txt +++ b/doc/src/pair_cs.txt @@ -9,12 +9,13 @@ pair_style born/coul/long/cs command :h3 pair_style buck/coul/long/cs command :h3 pair_style born/coul/dsf/cs command :h3 +pair_style born/coul/wolf/cs command :h3 [Syntax:] pair_style style args :pre -style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs} +style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs} or {born/coul/wolf/cs} args = list of arguments for a particular style :ul {born/coul/long/cs} args = cutoff (cutoff2) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) @@ -26,6 +27,10 @@ args = list of arguments for a particular style :ul alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (distance units) :pre + {born/coul/wolf/cs} args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) [Examples:] @@ -41,6 +46,10 @@ pair_style born/coul/dsf/cs 0.1 10.0 12.0 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre +pair_style born/coul/wolf/cs 0.25 10.0 12.0 +pair_coeff * * 0.0 1.00 0.00 0.00 0.00 +pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre + [Description:] These pair styles are designed to be used with the adiabatic @@ -73,13 +82,21 @@ the core and shell, epsilon is the dielectric constant and r_min is the minimal distance. The pair style {born/coul/dsf/cs} is identical to the -"pair_style born/coul/dsf"_pair_born.html style, which uses the +"pair_style born/coul/dsf"_pair_born.html style, which uses the damped shifted force model as in "coul/dsf"_pair_coul.html to compute the Coulomb contribution. This approach does not require a long-range solver, thus the only correction is the addition of a minimal distance to avoid the possible r = 0.0 case for a core/shell pair. +The pair style {born/coul/wolf/cs} is identical to the +"pair_style born/coul/wolf"_pair_born.html style, which uses +the Wolf summation as in "coul/wolf"_pair_coul.html to compute +the Coulomb contribution. This approach does not require +a long-range solver, thus the only correction is the addition of a +minimal distance to avoid the possible r = 0.0 case for a +core/shell pair. + [Restrictions:] These pair styles are part of the CORESHELL package. They are only diff --git a/doc/src/pair_dpd.txt b/doc/src/pair_dpd.txt index 9dd204ad2d..9e29e93430 100644 --- a/doc/src/pair_dpd.txt +++ b/doc/src/pair_dpd.txt @@ -8,6 +8,7 @@ pair_style dpd command :h3 pair_style dpd/gpu command :h3 +pair_style dpd/intel command :h3 pair_style dpd/omp command :h3 pair_style dpd/tstat command :h3 pair_style dpd/tstat/gpu command :h3 @@ -36,7 +37,7 @@ pair_coeff 1 1 1.0 1.0 :pre [Description:] Style {dpd} computes a force field for dissipative particle dynamics -(DPD) following the exposition in "(Groot)"_#Groot. +(DPD) following the exposition in "(Groot)"_#Groot1. Style {dpd/tstat} invokes a DPD thermostat on pairwise interactions, which is equivalent to the non-conservative portion of the DPD force @@ -196,7 +197,7 @@ langevin"_fix_langevin.html, "pair_style srp"_pair_srp.html :line -:link(Groot) +:link(Groot1) [(Groot)] Groot and Warren, J Chem Phys, 107, 4423-35 (1997). :link(Afshar) diff --git a/doc/src/pair_dpd_fdt.txt b/doc/src/pair_dpd_fdt.txt index b75e7c323c..867f3f2315 100644 --- a/doc/src/pair_dpd_fdt.txt +++ b/doc/src/pair_dpd_fdt.txt @@ -8,6 +8,7 @@ pair_style dpd/fdt command :h3 pair_style dpd/fdt/energy command :h3 +pair_style dpd/fdt/energy/kk command :h3 [Syntax:] @@ -125,6 +126,29 @@ significantly larger timesteps to be taken. :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] These commands are part of the USER-DPD package. They are only diff --git a/doc/src/pair_eam.txt b/doc/src/pair_eam.txt index ce8495affd..03e77f53ab 100644 --- a/doc/src/pair_eam.txt +++ b/doc/src/pair_eam.txt @@ -14,6 +14,7 @@ pair_style eam/omp command :h3 pair_style eam/opt command :h3 pair_style eam/alloy command :h3 pair_style eam/alloy/gpu command :h3 +pair_style eam/alloy/intel command :h3 pair_style eam/alloy/kk command :h3 pair_style eam/alloy/omp command :h3 pair_style eam/alloy/opt command :h3 @@ -21,6 +22,7 @@ pair_style eam/cd command :h3 pair_style eam/cd/omp command :h3 pair_style eam/fs command :h3 pair_style eam/fs/gpu command :h3 +pair_style eam/fs/intel command :h3 pair_style eam/fs/kk command :h3 pair_style eam/fs/omp command :h3 pair_style eam/fs/opt command :h3 @@ -292,7 +294,7 @@ distribution have a ".cdeam" suffix. Style {eam/fs} computes pairwise interactions for metals and metal alloys using a generalized form of EAM potentials due to Finnis and -Sinclair "(Finnis)"_#Finnis. The total energy Ei of an atom I is +Sinclair "(Finnis)"_#Finnis1. The total energy Ei of an atom I is given by :c,image(Eqs/pair_eam_fs.jpg) @@ -440,7 +442,7 @@ of Physics: Condensed Matter, 16, S2629 (2004). [(Daw)] Daw, Baskes, Phys Rev Lett, 50, 1285 (1983). Daw, Baskes, Phys Rev B, 29, 6443 (1984). -:link(Finnis) +:link(Finnis1) [(Finnis)] Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984). :link(Stukowski) diff --git a/doc/src/pair_exp6_rx.txt b/doc/src/pair_exp6_rx.txt index cbc17d357d..7eafa23543 100644 --- a/doc/src/pair_exp6_rx.txt +++ b/doc/src/pair_exp6_rx.txt @@ -7,6 +7,7 @@ :line pair_style exp6/rx command :h3 +pair_style exp6/rx/kk command :h3 [Syntax:] @@ -147,6 +148,31 @@ This style does not support the pair_modify tail option for adding long-range tail corrections to energy and pressure for the A,C terms in the pair interaction. +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/pair_extep.txt b/doc/src/pair_extep.txt new file mode 100644 index 0000000000..9a784e2501 --- /dev/null +++ b/doc/src/pair_extep.txt @@ -0,0 +1,40 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style extep command :h3 + +[Syntax:] + +pair_style extep :pre + +[Examples:] + +pair_style extep +pair_coeff * * BN.extep B N :pre + +[Description:] + +Style {extep} computes the Extended Tersoff Potential (ExTeP) +interactions as described in "(Los2017)"_#Los2017. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_tersoff" pair_tersoff.html + +[Default:] none + +:line + +:link(Los2017) +[(Los2017)] J. H. Los et al. "Extended Tersoff potential for boron nitride: +Energetics and elastic properties of pristine and defective h-BN", +Phys. Rev. B 96 (184108), 2017. diff --git a/doc/src/pair_hybrid.txt b/doc/src/pair_hybrid.txt index fc1824cf62..d37dedc709 100644 --- a/doc/src/pair_hybrid.txt +++ b/doc/src/pair_hybrid.txt @@ -10,6 +10,7 @@ pair_style hybrid command :h3 pair_style hybrid/omp command :h3 pair_style hybrid/overlay command :h3 pair_style hybrid/overlay/omp command :h3 +pair_style hybrid/overlay/kk command :h3 [Syntax:] diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt index 5a623e5ece..c5d910e27c 100644 --- a/doc/src/pair_kim.txt +++ b/doc/src/pair_kim.txt @@ -27,13 +27,34 @@ pair_coeff * * Ar Ar :pre [Description:] This pair style is a wrapper on the "Knowledge Base for Interatomic -Models (KIM)"_https://openkim.org repository of interatomic potentials, -so that they can be used by LAMMPS scripts. +Models (OpenKIM)"_https://openkim.org repository of interatomic +potentials, so that they can be used by LAMMPS scripts. -In KIM lingo, a potential is a "model" and a model contains both the -analytic formulas that define the potential as well as the parameters -needed to run it for one or more materials, including coefficients and -cutoffs. +Note that in LAMMPS lingo, a KIM model driver is a pair style +(e.g. EAM or Tersoff). A KIM model is a pair style for a particular +element or alloy and set of parameters, e.g. EAM for Cu with a +specific EAM potential file. + +See the current list of "KIM model +drivers"_https://openkim.org/kim-items/model-drivers/alphabetical. + +See the current list of all "KIM +models"_https://openkim.org/kim-items/models/by-model-drivers + +See the list of "example KIM models"_https://openkim.org/kim-api which +are included in the KIM library by default, in the "What is in the KIM +API source package?" section. + +To use this pair style, you must first download and install the KIM +API library from the "OpenKIM website"_https://openkim.org. The "KIM +section of Section packages"_Section_packages.html#KIM has +instructions on how to do this with a simple make command, when +building LAMMPS. + +See the examples/kim dir for an input script that uses a KIM model +(potential) for Lennard-Jones. + +:line The argument {virialmode} determines how the global virial is calculated. If {KIMvirial} is specified, the KIM model performs the diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt index 058d54fb59..e297d479bc 100644 --- a/doc/src/pair_lj.txt +++ b/doc/src/pair_lj.txt @@ -32,6 +32,8 @@ pair_style lj/cut/coul/long/omp command :h3 pair_style lj/cut/coul/msm command :h3 pair_style lj/cut/coul/msm/gpu command :h3 pair_style lj/cut/coul/msm/omp command :h3 +pair_style lj/cut/coul/wolf command :h3 +pair_style lj/cut/coul/wolf/omp command :h3 pair_style lj/cut/tip4p/cut command :h3 pair_style lj/cut/tip4p/cut/omp command :h3 pair_style lj/cut/tip4p/long command :h3 @@ -63,6 +65,10 @@ args = list of arguments for a particular style :ul {lj/cut/coul/msm} args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) + {lj/cut/coul/wolf} args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) + cutoff = global cutoff for LJ (and Coulombic if only 2 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) {lj/cut/tip4p/cut} args = otype htype btype atype qdist cutoff (cutoff2) otype,htype = atom types for TIP4P O and H btype,atype = bond and angle types for TIP4P waters @@ -115,6 +121,10 @@ pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 :pre +pair_style lj/cut/coul/wolf 0.2 5. 10.0 +pair_coeff * * 1.0 1.0 +pair_coeff 1 1 1.0 1.0 2.5 :pre + pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 @@ -179,6 +189,24 @@ that a term is added for the "core/shell model"_Section_howto.html#howto_25 to allow charges on core and shell particles to be separated by r = 0.0. +Style {coul/wolf} adds a Coulombic pairwise interaction via the Wolf +summation method, described in "Wolf"_#Wolf1, given by: + +:c,image(Eqs/pair_coul_wolf.jpg) + +where {alpha} is the damping parameter, and erfc() is the +complementary error-function terms. This potential +is essentially a short-range, spherically-truncated, +charge-neutralized, shifted, pairwise {1/r} summation. With a +manipulation of adding and subtracting a self term (for i = j) to the +first and second term on the right-hand-side, respectively, and a +small enough {alpha} damping parameter, the second term shrinks and +the potential becomes a rapidly-converging real-space summation. With +a long enough cutoff and small enough alpha parameter, the energy and +forces calculated by the Wolf summation method approach those of the +Ewald sum. So it is a means of getting effective long-range +interactions with a short-range potential. + Styles {lj/cut/tip4p/cut} and {lj/cut/tip4p/long} implement the TIP4P water model of "(Jorgensen)"_#Jorgensen2, which introduces a massless site located a short distance away from the oxygen atom along the diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt index 62fa59f406..c7449428bd 100644 --- a/doc/src/pair_meam.txt +++ b/doc/src/pair_meam.txt @@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to specify the path for the potential files. As an example, the potentials/library.meam file has generic MEAM -settings for a variety of elements. The potentials/sic.meam file has +settings for a variety of elements. The potentials/SiC.meam file has specific parameter settings for a Si and C alloy system. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair_coeff command: @@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. +NOTE: If the 2nd filename is NULL, the element names between the two +filenames can appear in any order, e.g. "Si C" or "C Si" in the +example above. However, if the 2nd filename is not NULL (as in the +example above), it contains settings that are Fortran-indexed for the +elements that preceed it. Thus you need to insure you list the +elements between the filenames in an order consistent with how the +values in the 2nd filename are indexed. See details below on the +syntax for settings in the 2nd file. + The MEAM library file provided with LAMMPS has the name potentials/library.meam. It is the "meamf" file used by other MD codes. Aside from blank and comment lines (start with #) which can @@ -164,7 +173,15 @@ keyword(I) = value keyword(I,J) = value keyword(I,J,K) = value :pre -The recognized keywords are as follows: +The indices I, J, K correspond to the elements selected from the +MEAM library file numbered in the order of how those elements were +selected starting from 1. Thus for the example given below + +pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre + +an index of 1 would refer to Si and an index of 2 to C. + +The recognized keywords for the parameter file are as follows: Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr, augt1, gsmooth_factor, re diff --git a/doc/src/pair_meso.txt b/doc/src/pair_meso.txt new file mode 100644 index 0000000000..bcdf717d68 --- /dev/null +++ b/doc/src/pair_meso.txt @@ -0,0 +1,277 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style edpd command :h3 +pair_style mdpd command :h3 +pair_style mdpd/rhosum command :h3 +pair_style tdpd command :h3 + +[Syntax:] + +pair_style style args :pre + +style = {edpd} or {mdpd} or {mdpd/rhosum} or {tdpd} :ulb,l +args = list of arguments for a particular style :l + {edpd} args = cutoff seed + cutoff = global cutoff for eDPD interactions (distance units) + seed = random # seed (integer) (if <= 0, eDPD will use current time as the seed) + {mdpd} args = T cutoff seed + T = temperature (temperature units) + cutoff = global cutoff for mDPD interactions (distance units) + seed = random # seed (integer) (if <= 0, mDPD will use current time as the seed) + {mdpd/rhosum} args = + {tdpd} args = T cutoff seed + T = temperature (temperature units) + cutoff = global cutoff for tDPD interactions (distance units) + seed = random # seed (integer) (if <= 0, tDPD will use current time as the seed) :pre +:ule + +[Examples:] + +pair_style edpd 1.58 9872598 +pair_coeff * * 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 :pre + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 65689 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40.0 25.0 18.0 1.0 0.75 :pre + +pair_style tdpd 1.0 1.58 935662 +pair_coeff * * 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 :pre + +[Description:] + +The {edpd} style computes the pairwise interactions and heat fluxes +for eDPD particles following the formulations in +"(Li2014_JCP)"_#Li2014_JCP and "Li2015_CC"_#Li2015_CC. The time +evolution of an eDPD particle is governed by the conservation of +momentum and energy given by + +:c,image(Eqs/pair_edpd_gov.jpg) + +where the three components of Fi +including the conservative force FijC, dissipative force FijD and random force FijR are expressed as + +:c,image(Eqs/pair_edpd_force.jpg) + +in which the exponent of the weighting function s can be defined as a temperature-dependent +variable. The heat flux between particles accounting for the +collisional heat flux qC, viscous +heat flux qV, and random heat flux +qR are given by + +:c,image(Eqs/pair_edpd_heat.jpg) + +where the mesoscopic heat friction κ is given by + +:c,image(Eqs/pair_edpd_kappa.jpg) + +with υ being the kinematic +viscosity. For more details, see Eq.(15) in "(Li2014_JCP)"_#Li2014_JCP. + +The following coefficients must be defined in eDPD system for each +pair of atom types via the "pair_coeff"_pair_coeff.html command as in +the examples above. + +A (force units) +gamma (force/velocity units) +power_f (positive real) +cutoff (distance units) +kappa (thermal conductivity units) +power_T (positive real) +cutoff_T (distance units) +optional keyword = power or kappa :ul + +The keyword {power} or {kappa} is optional. Both "power" and "kappa" +require 4 parameters c1, c2, +c4, c4 showing the temperature dependence +of the exponent
    s(T) = +power_f*(1+c1*(T-1)+c2*(T-1)2 ++c3*(T-1)3+c4*(T-1)4)
    +and of the mesoscopic heat friction
    +sT(T) = +kappa*(1+c1*(T-1)+c2*(T-1)2 ++c3*(T-1)3+c4*(T-1)4)
    +If the keyword {power} or {kappa} is not specified, the eDPD system +will use constant power_f and kappa, which is independent to +temperature changes. + +:line + +The {mdpd/rhosum} style computes the local particle mass density rho +for mDPD particles by kernel function interpolation. + +The following coefficients must be defined for each pair of atom types +via the "pair_coeff"_pair_coeff.html command as in the examples above. + +cutoff (distance units) :ul + +:line + +The {mdpd} style computes the many-body interactions between mDPD +particles following the formulations in +"(Li2013_POF)"_#Li2013_POF. The dissipative and random forces are in +the form same as the classical DPD, but the conservative force is +local density dependent, which are given by + +:c,image(Eqs/pair_mdpd_force.jpg) + +where the first term in FC with a +negative coefficient A < 0 stands for an attractive force within an +interaction range rc, and the second +term with B > 0 is the density-dependent repulsive force within an +interaction range rd. + +The following coefficients must be defined for each pair of atom types via the +"pair_coeff"_pair_coeff.html command as in the examples above. + +A (force units) +B (force units) +gamma (force/velocity units) +cutoff_c (distance units) +cutoff_d (distance units) :ul + +:line + +The {tdpd} style computes the pairwise interactions and chemical +concentration fluxes for tDPD particles following the formulations in +"(Li2015_JCP)"_#Li2015_JCP. The time evolution of a tDPD particle is +governed by the conservation of momentum and concentration given by + +:c,image(Eqs/pair_tdpd_gov.jpg) + +where the three components of Fi +including the conservative force FijC, dissipative force FijD and random force FijR are expressed as + +:c,image(Eqs/pair_tdpd_force.jpg) + +The concentration flux between two tDPD particles includes the Fickian +flux QijD and random flux +QijR, which are given by + +:c,image(Eqs/pair_tdpd_flux.jpg) + +where the parameters kappa and epsilon determine the strength of the +Fickian and random fluxes. ms +is the mass of a single solute molecule. In general, ms is much smaller than the mass of +a tDPD particle m. For more details, see +"(Li2015_JCP)"_#Li2015_JCP. + +The following coefficients must be defined for each pair of atom types via the +"pair_coeff"_pair_coeff.html command as in the examples above. + +A (force units) +gamma (force/velocity units) +power_f (positive real) +cutoff (distance units) +cutoff_CC (distance units) +kappa_i (diffusivity units) +epsilon_i (diffusivity units) +power_cc_i (positive real) :ul + +The last 3 values must be repeated Nspecies times, so that values for +each of the Nspecies chemical species are specified, as indicated by +the "I" suffix. In the first pair_coeff example above for pair_style +tdpd, Nspecies = 1. In the second example, Nspecies = 2, so 3 +additional coeffs are specified (for species 2). + +:line + +[Example scripts] + +There are example scripts for using all these pair styles in +examples/USER/meso. The example for an eDPD simulation models heat +conduction with source terms analog of periodic Poiseuille flow +problem. The setup follows Fig.12 in "(Li2014_JCP)"_#Li2014_JCP. The +output of the short eDPD simulation (about 2 minutes on a single core) +gives a temperature and density profiles as + +:c,image(JPG/examples_edpd.jpg) + +The example for a mDPD simulation models the oscillations of a liquid +droplet started from a liquid film. The mDPD parameters are adopted +from "(Li2013_POF)"_#Li2013_POF. The short mDPD run (about 2 minutes +on a single core) generates a particle trajectory which can +be visualized as follows. + +:c,image(JPG/examples_mdpd_first.jpg,JPG/examples_mdpd.gif) +:c,image(JPG/examples_mdpd_last.jpg) + +The first image is the initial state of the simulation. If you +click it a GIF movie should play in your browser. The second image +is the final state of the simulation. + +The example for a tDPD simulation computes the effective diffusion +coefficient of a tDPD system using a method analogous to the periodic +Poiseuille flow. The tDPD system is specified with two chemical +species, and the setup follows Fig.1 in +"(Li2015_JCP)"_#Li2015_JCP. The output of the short tDPD simulation +(about one and a half minutes on a single core) gives the +concentration profiles of the two chemical species as + +:c,image(JPG/examples_tdpd.jpg) + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support +mixing. Thus, coefficients for all I,J pairs must be specified explicitly. + +The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support +the "pair_modify"_pair_modify.html shift, table, and tail options. + +The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not write +information to "binary restart files"_restart.html. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +[Restrictions:] + +The pair styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} are part of +the USER-MESO package. It is only enabled if LAMMPS was built with +that package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "fix mvv/dpd"_fix_mvv_dpd.html, +"fix mvv/edpd"_fix_mvv_dpd.html, "fix mvv/tdpd"_fix_mvv_dpd.html, +"fix edpd/source"_fix_dpd_source.html, "fix tdpd/source"_fix_dpd_source.html, +"compute edpd/temp/atom"_compute_edpd_temp_atom.html, +"compute tdpd/cc/atom"_compute_tdpd_cc_atom.html + +[Default:] none + +:line + +:link(Li2014_JCP) +[(Li2014_JCP)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, +265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003. + +:link(Li2015_CC) +[(Li2015_CC)] Li, Tang, Li, Karniadakis, Chem Commun, 51: 11038-11040 +(2015). DOI: 10.1039/C5CC01684C. + +:link(Li2013_POF) +[(Li2013_POF)] Li, Hu, Wang, Ma, Zhou, Phys Fluids, 25: 072103 (2013). +DOI: 10.1063/1.4812366. + +:link(Li2015_JCP) +[(Li2015_JCP)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, +143: 014101 (2015). DOI: 10.1063/1.4923254. diff --git a/doc/src/pair_multi_lucy_rx.txt b/doc/src/pair_multi_lucy_rx.txt index 77ed223e2a..57abcf4a4c 100644 --- a/doc/src/pair_multi_lucy_rx.txt +++ b/doc/src/pair_multi_lucy_rx.txt @@ -7,6 +7,7 @@ :line pair_style multi/lucy/rx command :h3 +pair_style multi/lucy/rx/kk command :h3 [Syntax:] @@ -200,6 +201,29 @@ This pair style can only be used via the {pair} keyword of the :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt index d9734f122d..26a205bcf9 100644 --- a/doc/src/pair_oxdna.txt +++ b/doc/src/pair_oxdna.txt @@ -20,20 +20,24 @@ pair_coeff * * style2 args :pre style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk} :ul -style2 = {oxdna/stk} -args = list of arguments for these two particular styles :ul +style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk} +args = list of arguments for these particular styles :ul - {oxdna2/stk} args = T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 - T = temperature (oxDNA units, 0.1 = 300 K) :pre + {oxdna/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) + T = temperature (oxDNA units, 0.1 = 300 K) + {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) + eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre [Examples:] pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 :pre @@ -44,10 +48,11 @@ for coarse-grained modelling of DNA. The effective interaction between the nucle excluded volume interaction {oxdna/excv}, the stacking {oxdna/stk}, cross-stacking {oxdna/xstk} and coaxial stacking interaction {oxdna/coaxstk} as well as the hydrogen-bonding interaction {oxdna/hbond} between complementary pairs of nucleotides on -opposite strands. +opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths +are supported "(Sulc)"_#Sulc1. -The exact functional form of the pair styles is rather complex, which manifests itself in the 144 coefficients -in the above example. The individual potentials consist of products of modulation factors, +The exact functional form of the pair styles is rather complex. +The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. We refer to "(Ouldridge-DPhil)"_#Ouldridge-DPhil1 and "(Ouldridge)"_#Ouldridge1 @@ -55,9 +60,10 @@ for a detailed description of the oxDNA force field. NOTE: These pair styles have to be used together with the related oxDNA bond style {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of -"bond_style oxdna/fene"_bond_oxdna.html). With one exception the coefficients +"bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model. -The exception is the first coefficient after {oxdna/stk} (T=0.1 in the above example). +Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example) +and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. @@ -86,7 +92,11 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages. :line +:link(Sulc1) +[(Sulc)] P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + :link(Ouldridge-DPhil1) [(Ouldrigde-DPhil)] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). + :link(Ouldridge1) [(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt index 1728a0bc7b..2408c02d10 100644 --- a/doc/src/pair_oxdna2.txt +++ b/doc/src/pair_oxdna2.txt @@ -21,11 +21,15 @@ pair_coeff * * style2 args :pre style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh} :ul -style2 = {oxdna2/stk} or {oxdna2/dh} -args = list of arguments for these two particular styles :ul +style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh} +args = list of arguments for these particular styles :ul - {oxdna2/stk} args = T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna2/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) + {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) + eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) {oxdna2/dh} args = T rhos qeff T = temperature (oxDNA units, 0.1 = 300 K) rhos = salt concentration (mole per litre) @@ -35,10 +39,10 @@ args = list of arguments for these two particular styles :ul pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 :pre @@ -50,7 +54,8 @@ for coarse-grained modelling of DNA. The effective interaction between the nucle excluded volume interaction {oxdna2/excv}, the stacking {oxdna2/stk}, cross-stacking {oxdna2/xstk} and coaxial stacking interaction {oxdna2/coaxstk}, electrostatic Debye-Hueckel interaction {oxdna2/dh} as well as the hydrogen-bonding interaction {oxdna2/hbond} between complementary pairs of nucleotides on -opposite strands. +opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths +are supported "(Sulc)"_#Sulc2. The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, @@ -61,9 +66,10 @@ and "(Ouldridge)"_#Ouldridge2 for a detailed description of the oxDNA2 force fi NOTE: These pair styles have to be used together with the related oxDNA2 bond style {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of -"bond_style oxdna2/fene"_bond_oxdna.html). Almost all coefficients +"bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model. -Exceptions are the first coefficient after {oxdna2/stk} (T=0.1 in the above example) and the coefficients +Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example), +the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. @@ -92,6 +98,9 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages. :line +:link(Sulc2) +[(Sulc)] P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + :link(Snodin) [(Snodin)] B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). diff --git a/doc/src/pair_smd_hertz.txt b/doc/src/pair_smd_hertz.txt index 2a70c598ce..eeaa3387a4 100644 --- a/doc/src/pair_smd_hertz.txt +++ b/doc/src/pair_smd_hertz.txt @@ -28,7 +28,7 @@ The parameter has units of pressure and should equal roughly of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles. The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close -particles can approach each other. Usually, {scale_factor}=1.0. +particles can approach each other. Usually, {scale_factor} =1.0. :line diff --git a/doc/src/pair_smd_triangulated_surface.txt b/doc/src/pair_smd_triangulated_surface.txt index 76d3891a3c..c32bf3a22e 100644 --- a/doc/src/pair_smd_triangulated_surface.txt +++ b/doc/src/pair_smd_triangulated_surface.txt @@ -29,7 +29,7 @@ The parameter has units of pressure and should equal roughly of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close -particles can approach the triangulated surface. Usually, {scale_factor}=1.0. +particles can approach the triangulated surface. Usually, {scale_factor} =1.0. :line diff --git a/doc/src/pair_smd_ulsph.txt b/doc/src/pair_smd_ulsph.txt index 393bbc0665..268fe78d02 100644 --- a/doc/src/pair_smd_ulsph.txt +++ b/doc/src/pair_smd_ulsph.txt @@ -12,8 +12,8 @@ pair_style smd/ulsph command :h3 pair_style smd/ulsph args :pre -these keywords must be given :l -keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} +these keywords must be given :ul +keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} :pre [Examples:] diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index fa90dc34e9..27dcf6082b 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -7,11 +7,11 @@ :line pair_style snap command :h3 +pair_style snap/kk command :h3 [Syntax:] -pair_style snap -:pre +pair_style snap :pre [Examples:] @@ -20,17 +20,16 @@ pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre [Description:] -Pair style {snap} computes interactions -using the spectral neighbor analysis potential (SNAP) -"(Thompson)"_#Thompson20142. Like the GAP framework of Bartok et al. -"(Bartok2010)"_#Bartok20102, "(Bartok2013)"_#Bartok2013 -which uses bispectrum components +Pair style {snap} computes interactions using the spectral +neighbor analysis potential (SNAP) "(Thompson)"_#Thompson20142. +Like the GAP framework of Bartok et al. "(Bartok2010)"_#Bartok20102, +"(Bartok2013)"_#Bartok2013 which uses bispectrum components to characterize the local neighborhood of each atom in a very general way. The mathematical definition of the bispectrum calculation used by SNAP is identical to that used by "compute sna/atom"_compute_sna_atom.html. In SNAP, the total energy is decomposed into a sum over -atom energies. The energy of atom {i } is +atom energies. The energy of atom {i} is expressed as a weighted sum over bispectrum components. :c,image(Eqs/pair_snap.jpg) @@ -173,6 +172,29 @@ This pair style can only be used via the {pair} keyword of the :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This style is part of the SNAP package. It is only enabled if diff --git a/doc/src/pair_table_rx.txt b/doc/src/pair_table_rx.txt index f93af21da4..cd3a7ef31b 100644 --- a/doc/src/pair_table_rx.txt +++ b/doc/src/pair_table_rx.txt @@ -7,6 +7,7 @@ :line pair_style table/rx command :h3 +pair_style table/rx/kk command :h3 [Syntax:] @@ -223,6 +224,29 @@ This pair style can only be used via the {pair} keyword of the :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] This command is part of the USER-DPD package. It is only enabled if diff --git a/doc/src/pair_ufm.txt b/doc/src/pair_ufm.txt new file mode 100644 index 0000000000..88a22864cc --- /dev/null +++ b/doc/src/pair_ufm.txt @@ -0,0 +1,135 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style ufm command :h3 +pair_style ufm/gpu command :h3 +pair_style ufm/omp command :h3 +pair_style ufm/opt command :h3 + +[Syntax:] + +pair_style ufm cutoff :pre + +cutoff = global cutoff for {ufm} interactions (distance units) :ul + +[Examples:] + +pair_style ufm 4.0 +pair_coeff 1 1 100.0 1.0 2.5 +pair_coeff * * 100.0 1.0 :pre + + +pair_style ufm 4.0 +pair_coeff * * 10.0 1.0 +variable prefactor equal ramp(10,100) +fix 1 all adapt 1 pair ufm epsilon * * v_prefactor :pre + +[Description:] + +Style {ufm} computes pairwise interactions using the Uhlenbeck-Ford model (UFM) potential "(Paula Leite2016)"_#PL2 which is given by + +:c,image(Eqs/pair_ufm.jpg) + +where rc is the cutoff, sigma is a distance-scale and epsilon is an energy-scale, i.e., a product of Boltzmann constant kB, temperature T and the Uhlenbeck-Ford p-parameter which is responsible +to control the softness of the interactions "(Paula Leite2017)"_#PL1. +This model is useful as a reference system for fluid-phase free-energy calculations "(Paula Leite2016)"_#PL2. + +The following coefficients must be defined for each pair of atom types +via the "pair_coeff"_pair_coeff.html command as in the examples above, +or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands, or by mixing as described below: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global {ufm} +cutoff is used. + + +The "fix adapt"_fix_adapt.html command can be used to vary epsilon and sigma for this pair style over the course of a simulation, in which case +pair_coeff settings for epsilon and sigma must still be specified, but will be +overridden. For example these commands will vary the prefactor epsilon for +all pairwise interactions from 10.0 at the beginning to 100.0 at the end +of a run: + +variable prefactor equal ramp(10,100) +fix 1 all adapt 1 pair ufm epsilon * * v_prefactor :pre + +NOTE: The thermodynamic integration procedure can be performed with this potential using "fix adapt"_fix_adapt.html. This command will rescale the force on each atom by varying a scale variable, which always starts with value 1.0. The syntax is the same described above, however, changing epsilon to scale. A detailed explanation of how to use this command and perform nonequilibrium thermodynamic integration in LAMMPS is given in the paper by "(Freitas)"_#Freitas2. + +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed in "Section 5"_Section_accelerate.html +of the manual. The accelerated styles take the same arguments and +should produce the same results, except for round-off and precision +issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can +use the "suffix"_suffix.html command in your input script. + +See "Section 5"_Section_accelerate.html of the manual for +more instructions on how to use the accelerated styles effectively. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +For atom type pairs I,J and I != J, the A coefficient and cutoff +distance for this pair style can be mixed. A is always mixed via a +{geometric} rule. The cutoff is mixed according to the pair_modify +mix value. The default mix value is {geometric}. See the +"pair_modify" command for details. + +This pair style support the "pair_modify"_pair_modify.html shift option for the energy of the pair interaction. + +The "pair_modify"_pair_modify.html table and tail are not relevant for this +pair style. + +This pair style does not support the "pair_modify"_pair_modify.html tail option for adding long-range tail corrections to energy and pressure. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "fix adapt"_fix_adapt.html + +[Default:] none + + +:link(PL1) +[(Paula Leite2017)] Paula Leite, Santos-Florez, and de Koning, Phys Rev E, 96, +32115 (2017). + +:link(PL2) +[(Paula Leite2016)] Paula Leite , Freitas, Azevedo, and de Koning, J Chem Phys, 126, +044509 (2016). + +:link(Freitas2) +[(Freitas)] Freitas, Asta, and de Koning, Computational Materials Science, 112, 333 (2016). diff --git a/doc/src/pair_yukawa.txt b/doc/src/pair_yukawa.txt index 61d6bde6a9..e7c063ded9 100644 --- a/doc/src/pair_yukawa.txt +++ b/doc/src/pair_yukawa.txt @@ -9,6 +9,7 @@ pair_style yukawa command :h3 pair_style yukawa/gpu command :h3 pair_style yukawa/omp command :h3 +pair_style yukawa/kk command :h3 [Syntax:] diff --git a/doc/src/pair_zbl.txt b/doc/src/pair_zbl.txt index 5ab672171b..1984cd831f 100644 --- a/doc/src/pair_zbl.txt +++ b/doc/src/pair_zbl.txt @@ -8,6 +8,7 @@ pair_style zbl command :h3 pair_style zbl/gpu command :h3 +pair_style zbl/kk command :h3 pair_style zbl/omp command :h3 [Syntax:] diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 2c1b20f4d3..f99c9d1a4b 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -11,11 +11,13 @@ Pair Styles :h1 pair_awpmd pair_beck pair_body + pair_body_rounded_polygon pair_bop pair_born pair_brownian pair_buck pair_buck_long + pair_buck6d_coul_gauss pair_charmm pair_class2 pair_colloid @@ -32,6 +34,7 @@ Pair Styles :h1 pair_eff pair_eim pair_exp6_rx + pair_extep pair_gauss pair_gayberne pair_gran @@ -58,6 +61,7 @@ Pair Styles :h1 pair_meam pair_meam_spline pair_meam_sw_spline + pair_meso pair_mgpt pair_mie pair_momb @@ -99,6 +103,7 @@ Pair Styles :h1 pair_tersoff_zbl pair_thole pair_tri_lj + pair_ufm pair_vashishta pair_yukawa pair_yukawa_colloid diff --git a/doc/src/print.txt b/doc/src/print.txt index 4c9e5b4d76..77e0c7cfd3 100644 --- a/doc/src/print.txt +++ b/doc/src/print.txt @@ -14,10 +14,11 @@ print string keyword value :pre string = text string to print, which may contain variables :ulb,l zero or more keyword/value pairs may be appended :l -keyword = {file} or {append} or {screen} :l +keyword = {file} or {append} or {screen} or {universe} :l {file} value = filename {append} value = filename - {screen} value = {yes} or {no} :pre + {screen} value = {yes} or {no} + {universe} value = {yes} or {no} :pre :ule [Examples:] @@ -26,6 +27,7 @@ print "Done with equilibration" file info.dat print Vol=$v append info.dat screen no print "The system volume is now $v" print 'The system volume is now $v' +print "NEB calculation 1 complete" screen no universe yes print """ System volume = $v System temperature = $t @@ -49,6 +51,11 @@ it does not exist. If the {screen} keyword is used, output to the screen and logfile can be turned on or off as desired. +If the {universe} keyword is used, output to the global screen and +logfile can be turned on or off as desired. In multi-partition +calculations, the {screen} option and the corresponding output only +apply to the screen and logfile of the individual partition. + If you want the print command to be executed multiple times (with changing variable values), there are 3 options. First, consider using the "fix print"_fix_print.html command, which will print a string @@ -74,4 +81,4 @@ thermodynamic properties, global values calculated by a [Default:] -The option defaults are no file output and screen = yes. +The option defaults are no file output, screen = yes, and universe = no. diff --git a/doc/src/python.txt b/doc/src/python.txt index c6538ded45..1ac2b48528 100644 --- a/doc/src/python.txt +++ b/doc/src/python.txt @@ -406,7 +406,7 @@ cases, LAMMPS has no simple way to check that something illogical is being attempted. The same applies to Python functions called during a simulation run at -each time step using "fix python"_fix_python.html. +each time step using "fix python/invoke"_fix_python_invoke.html. :line @@ -493,6 +493,6 @@ different source files, problems may occur. [Related commands:] -"shell"_shell.html, "variable"_variable.html, "fix python"_fix_python.html +"shell"_shell.html, "variable"_variable.html, "fix python/invoke"_fix_python_invoke.html [Default:] none diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index a8aca53693..fd297e36c1 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -15,10 +15,11 @@ read_data file keyword args ... :pre file = name of data file to read in :ulb,l zero or more keyword/arg pairs may be appended :l keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l - {add} arg = {append} or {Nstart} or {merge} - append = add new atoms with IDs appended to current IDs - Nstart = add new atoms with IDs starting with Nstart - merge = add new atoms with their IDs unchanged + {add} arg = {append} or {IDoffset} or {IDoffset MOLoffset} or {merge} + append = add new atoms with atom IDs appended to current IDs + IDoffset = add new atoms with atom IDs having IDoffset added + MOLoffset = add new atoms with molecule IDs having MOLoffset added (only when molecule IDs are enabled) + merge = add new atoms with their atom IDs (and molecule IDs) unchanged {offset} args = toff boff aoff doff ioff toff = offset to add to atom types boff = offset to add to bond types @@ -120,20 +121,26 @@ boundary, then the atoms may become far apart if the box size grows. This will separate the atoms in the bond, which can lead to "lost" bond atoms or bad dynamics. -The three choices for the {add} argument affect how the IDs of atoms -in the data file are treated. If {append} is specified, atoms in the -data file are added to the current system, with their atom IDs reset -so that an atomID = M in the data file becomes atomID = N+M, where N -is the largest atom ID in the current system. This rule is applied to -all occurrences of atom IDs in the data file, e.g. in the Velocity or -Bonds section. If {Nstart} is specified, then {Nstart} is a numeric -value is given, e.g. 1000, so that an atomID = M in the data file -becomes atomID = 1000+M. If {merge} is specified, the data file atoms +The three choices for the {add} argument affect how the atom IDs and +molecule IDs of atoms in the data file are treated. If {append} is +specified, atoms in the data file are added to the current system, +with their atom IDs reset so that an atomID = M in the data file +becomes atomID = N+M, where N is the largest atom ID in the current +system. This rule is applied to all occurrences of atom IDs in the +data file, e.g. in the Velocity or Bonds section. This is also done +for molecule IDs, if the atom style does support molecule IDs or +they are enabled via fix property/atom. If {IDoffset} is specified, +then {IDoffset} is a numeric value is given, e.g. 1000, so that an +atomID = M in the data file becomes atomID = 1000+M. For systems +with enabled molecule IDs, another numerical argument {MOLoffset} +is required representing the equivalent offset for molecule IDs. +If {merge} is specified, the data file atoms are added to the current system without changing their IDs. They are assumed to merge (without duplication) with the currently defined atoms. It is up to you to insure there are no multiply defined atom IDs, as LAMMPS only performs an incomplete check that this is the case -by insuring the resulting max atomID >= the number of atoms. +by insuring the resulting max atomID >= the number of atoms. For +molecule IDs, there is no check done at all. The {offset} and {shift} keywords can only be used if the {add} keyword is also specified. @@ -374,10 +381,9 @@ needed if new bonds (angles, dihedrals, impropers) will be added to the system when a simulation runs, e.g. by using the "fix bond/create"_fix_bond_create.html command. Using this header flag is deprecated; please use the {extra/bond/per/atom} keyword (and -correspondingly for angles, dihedrals and impropers) in the -read_data command instead. Either will pre-allocate space in LAMMPS - data structures for storing the new bonds (angles, -dihedrals, impropers). +correspondingly for angles, dihedrals and impropers) in the read_data +command instead. Either will pre-allocate space in LAMMPS data +structures for storing the new bonds (angles, dihedrals, impropers). The "extra special per atom" setting is typically only needed if new bonds/angles/etc will be added to the system, e.g. by using the "fix @@ -547,6 +553,9 @@ bond: atom-ID molecule-ID atom-type x y z charge: atom-ID atom-type q x y z dipole: atom-ID atom-type q x y z mux muy muz dpd: atom-ID atom-type theta x y z +edpd: atom-ID atom-type edpd_temp edpd_cv x y z +mdpd: atom-ID atom-type rho x y z +tdpd: atom-ID atom-type x y z cc1 cc2 ... ccNspecies electron: atom-ID atom-type q spin eradius x y z ellipsoid: atom-ID atom-type ellipsoidflag density x y z full: atom-ID molecule-ID atom-type q x y z @@ -566,12 +575,15 @@ The per-atom values have these meanings and units, listed alphabetically: atom-ID = integer ID of atom atom-type = type of atom (1-Ntype) bodyflag = 1 for body particles, 0 for point particles +cc = chemical concentration for tDPD particles for each species (mole/volume units) contact-radius = ??? (distance units) cs_re,cs_im = real/imaginary parts of wavepacket coefficients cv = heat capacity (need units) for SPH particles density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle) diameter = diameter of spherical atom (distance units) e = energy (need units) for SPH particles +edpd_temp = temperature for eDPD particles (temperature units) +edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units) ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles eradius = electron radius (or fixed-core radius) etag = integer ID of electron that each wavepacket belongs to diff --git a/doc/src/read_restart.txt b/doc/src/read_restart.txt index d1091542b8..a5a2bfcc97 100644 --- a/doc/src/read_restart.txt +++ b/doc/src/read_restart.txt @@ -178,7 +178,7 @@ not the same and the current value is not the default. Note that some force field styles (pair, bond, angle, etc) do not store their coefficient info in restart files. Typically these are many-body or tabulated potentials which read their parameters from -separate files. In these cases you will need to re-specify the "pair +separate files. In these cases you will need to re-specify the "pair_coeff"_pair_coeff.html, "bond_coeff"_bond_coeff.html, etc commands in your restart input script. The doc pages for individual force field styles mention if this is the case. This is also true of diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt index 291558e0e5..08523ecdd8 100644 --- a/doc/src/replicate.txt +++ b/doc/src/replicate.txt @@ -10,9 +10,11 @@ replicate command :h3 [Syntax:] -replicate nx ny nz :pre +replicate nx ny nz {keyword} :pre -nx,ny,nz = replication factors in each dimension :ul +nx,ny,nz = replication factors in each dimension :ulb +optional {keyword} = {bbox} :l + {bbox} = only check atoms in replicas that overlap with a processor's subdomain :ule [Examples:] @@ -43,6 +45,12 @@ file that crosses a periodic boundary should be between two atoms with image flags that differ by 1. This will allow the bond to be unwrapped appropriately. +The optional keyword {bbox} uses a bounding box to only check atoms +in replicas that overlap with a processor's subdomain when assigning +atoms to processors, and thus can result in substantial speedups for +calculations using a large number of processors. It does require +temporarily using more memory. + [Restrictions:] A 2d simulation cannot be replicated in the z dimension. diff --git a/doc/src/set.txt b/doc/src/set.txt index 14460c9741..4757d1c575 100644 --- a/doc/src/set.txt +++ b/doc/src/set.txt @@ -24,7 +24,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \ {bond} or {angle} or {dihedral} or {improper} or \ {meso/e} or {meso/cv} or {meso/rho} or \ {smd/contact/radius} or {smd/mass/density} or {dpd/theta} or \ - {i_name} or {d_name} :l + {edpd/temp} or {edpd/cv} or {cc} or {i_name} or {d_name} :l {type} value = atom type value can be an atom-style variable (see below) {type/fraction} values = type fraction seed @@ -98,6 +98,13 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \ {dpd/theta} value = internal temperature of DPD particles (temperature units) value can be an atom-style variable (see below) value can be NULL which sets internal temp of each particle to KE temp + {edpd/temp} value = temperature of eDPD particles (temperature units) + value can be an atom-style variable (see below) + {edpd/cv} value = volumetric heat capacity of eDPD particles (energy/temperature/volume units) + value can be an atom-style variable (see below) + {cc} values = index cc + index = index of a chemical species (1 to Nspecies) + cc = chemical concentration of tDPD particles for a species (mole/volume units) {i_name} value = value for custom integer vector with name {d_name} value = value for custom floating-point vector with name :pre :ule @@ -418,6 +425,19 @@ value >= 0.0, the internal temperature is set to that value. If it is < 0.0, the computation of Tkin is performed and the internal temperature is set to that value. +Keywords {edpd/temp} and {edpd/cv} set the temperature and volumetric +heat capacity of an eDPD particle as defined by the USER-MESO package. +Currently, only "atom_style edpd"_atom_style.html defines particles +with these attributes. The values for the temperature and heat +capacity must be positive. + +Keyword {cc} sets the chemical concentration of a tDPD particle for a +specified species as defined by the USER-MESO package. Currently, only +"atom_style tdpd"_atom_style.html defines particles with this +attribute. An integer for "index" selects a chemical species (1 to +Nspecies) where Nspecies is set by the atom_style command. The value +for the chemical concentration must be >= 0.0. + Keywords {i_name} and {d_name} refer to custom integer and floating-point properties that have been added to each atom via the "fix property/atom"_fix_property_atom.html command. When that command diff --git a/doc/src/special_bonds.txt b/doc/src/special_bonds.txt index 6a661015bd..1021c4856b 100644 --- a/doc/src/special_bonds.txt +++ b/doc/src/special_bonds.txt @@ -25,9 +25,7 @@ keyword = {amber} or {charmm} or {dreiding} or {fene} or {lj/coul} or {lj} or {c {coul} values = w1,w2,w3 w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions {angle} value = {yes} or {no} - {dihedral} value = {yes} or {no} - {extra} value = N - N = number of extra 1-2,1-3,1-4 interactions to save space for :pre + {dihedral} value = {yes} or {no} :pre :ule Examples: @@ -36,8 +34,7 @@ special_bonds amber special_bonds charmm special_bonds fene dihedral no special_bonds lj/coul 0.0 0.0 0.5 angle yes dihedral yes -special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.0 dihedral yes -special_bonds lj/coul 0 1 1 extra 2 :pre +special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.0 dihedral yes :pre [Description:] @@ -178,14 +175,6 @@ interaction between atoms 2 and 5 will be unaffected (full weighting of 1.0). If the {dihedral} keyword is specified as {no} which is the default, then the 2,5 interaction will also be weighted by 0.5. -The {extra} keyword can be used when additional bonds will be created -during a simulation run, e.g. by the "fix -bond/create"_fix_bond_create.html command. It can also be used if -molecules will be added to the system, e.g. via the "fix -deposit"_fix_deposit.html, or "fix pour"_fix_pour.html commands, which -will have atoms with more special neighbors than any atom in the -current system has. - :line NOTE: LAMMPS stores and maintains a data structure with a list of the @@ -194,8 +183,9 @@ the system). If new bonds are created (or molecules added containing atoms with more special neighbors), the size of this list needs to grow. Note that adding a single bond always adds a new 1st neighbor but may also induce *many* new 2nd and 3rd neighbors, depending on the -molecular topology of your system. Using the {extra} keyword leaves -empty space in the list for this N additional 1st, 2nd, or 3rd +molecular topology of your system. Using the {extra/special/per/atom} +keyword to either "read_data"_read_data.html or "create_box"_create_box.html +reserves empty space in the list for this N additional 1st, 2nd, or 3rd neighbors to be added. If you do not do this, you may get an error when bonds (or molecules) are added. @@ -203,8 +193,7 @@ when bonds (or molecules) are added. NOTE: If you reuse this command in an input script, you should set all the options you need each time. This command cannot be used a 2nd -time incrementally, e.g. to add some extra storage locations via the -{extra} keyword. E.g. these two commands: +time incrementally. E.g. these two commands: special_bonds lj 0.0 1.0 1.0 special_bonds coul 0.0 0.0 1.0 @@ -221,25 +210,6 @@ Coul: coul 0.0 0.0 1.0 because the LJ settings are reset to their default values each time the command is issued. -Likewise - -special_bonds amber -special_bonds extra 2 :pre - -is not the same as this single command: - -special_bonds amber extra 2 :pre - -since in the former case, the 2nd command will reset all the LJ and -Coulombic weights to 0.0 (the default). - -One exception to this rule is the {extra} option itself. It is not -reset to its default value of 0 each time the special_bonds command is -invoked. This is because it can also be set by the -"read_data"_read_data.html and "create_box"_create_box.html commands, -so this command will not override those settings unless you explicitly -use {extra} as an option. - [Restrictions:] none [Related commands:] diff --git a/doc/src/suffix.txt b/doc/src/suffix.txt index 7a4adb50b6..74f69b6dfe 100644 --- a/doc/src/suffix.txt +++ b/doc/src/suffix.txt @@ -50,7 +50,7 @@ Intel(R) Xeon Phi(TM) coprocessors. :l KOKKOS = a collection of atom, pair, and fix styles optimized to run using the Kokkos library on various kinds of hardware, including GPUs -via Cuda and many-core chips via OpenMP or threading. :l +via CUDA and many-core chips via OpenMP or threading. :l USER-OMP = a collection of pair, bond, angle, dihedral, improper, kspace, compute, and fix styles with support for OpenMP diff --git a/doc/src/temper_npt.txt b/doc/src/temper_npt.txt new file mode 100644 index 0000000000..4ad49f9e33 --- /dev/null +++ b/doc/src/temper_npt.txt @@ -0,0 +1,67 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line +temper/npt command :h3 + +[Syntax:] + +temper/npt N M temp fix-ID seed1 seed2 pressure index :pre + +N = total # of timesteps to run +M = attempt a tempering swap every this many steps +temp = initial temperature for this ensemble +fix-ID = ID of the fix that will control temperature and pressure during the run +seed1 = random # seed used to decide on adjacent temperature to partner with +seed2 = random # seed for Boltzmann factor in Metropolis swap +pressure = setpoint pressure for the ensemble +index = which temperature (0 to N-1) I am simulating (optional) :ul + +[Examples:] + +temper/npt 100000 100 $t nptfix 0 58728 1 +temper/npt 2500000 1000 300 nptfix 0 32285 $p +temper/npt 5000000 2000 $t nptfix 0 12523 1 $w :pre + +[Description:] + +Run a parallel tempering or replica exchange simulation using multiple +replicas (ensembles) of a system in the isothermal-isobaric (NPT) +ensemble. The command temper/npt works like "temper"_temper.html but +requires running replicas in the NPT ensemble instead of the canonical +(NVT) ensemble and allows for pressure to be set in the ensembles. +These multiple ensembles can run in parallel at different temperatures +or different pressures. The acceptance criteria for temper/npt is +specific to the NPT ensemble and can be found in references +"(Okabe)"_#Okabe2 and "(Mori)"_#Mori2. + +Apart from the difference in acceptance criteria and the specification +of pressure, this command works much like the "temper"_temper.html +command. See the documentation on "temper"_temper.html for information +on how the parallel tempering is handled in general. + +:line + +[Restrictions:] + +This command can only be used if LAMMPS was built with the USER-MISC +package. See the "Making LAMMPS"_Section_start.html#start_3 section +for more info on packages. + +This command should be used with a fix that maintains the +isothermal-isobaric (NPT) ensemble. + +[Related commands:] + +"temper"_temper.html, "variable"_variable.html, "fix_npt"_fix_nh.html + +[Default:] none + +:link(Okabe2) +[(Okabe)] T. Okabe, M. Kawata, Y. Okamoto, M. Masuhiro, Chem. Phys. Lett., 335, 435-439 (2001). + +:link(Mori2) +[(Mori)] Y. Mori, Y. Okamoto, J. Phys. Soc. Jpn., 7, 074003 (2010). diff --git a/doc/src/tutorial_bash_on_windows.txt b/doc/src/tutorial_bash_on_windows.txt new file mode 100644 index 0000000000..66712bdffa --- /dev/null +++ b/doc/src/tutorial_bash_on_windows.txt @@ -0,0 +1,203 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +Using LAMMPS with Bash on Windows :h3 +[written by Richard Berger] + +:line +Starting with Windows 10 you can install Linux tools directly in Windows. This +allows you to compile LAMMPS following the same procedure as on a real Ubuntu +Linux installation. Software can be easily installed using the package manager +via apt-get and all files are accessible in both the Windows Explorer and your +Linux shell (bash). This avoids switching to a different operating system or +installing a virtual machine. Everything runs on Windows. + +Installing Bash on Windows :h4 + +Prerequisites :h5 + +Windows 10 (64bit only) +Latest updates installed :ul + +Enable developer mode :h5 +You enable this feature by first opening Windows Settings and enabling +Developer mode. Go to the Windows settings and search for "developer". This +will allow you to install software which comes from outside of the Windows +Store. You might be prompted to reboot your compute. Please do so. + +:image(JPG/bow_tutorial_01_small.png,JPG/bow_tutorial_01.png) +:image(JPG/bow_tutorial_02_small.png,JPG/bow_tutorial_02.png) +:image(JPG/bow_tutorial_03_small.png,JPG/bow_tutorial_03.png) + +Install Windows Subsystem for Linux :h5 + +Next you must ensure that the Window Subsystem for Linux is installed. Again, +search for "enable windows features" in the Settings dialog. This opens a +dialog with a list of features you can install. Add a checkmark to Windows +Subsystem for Linux (Beta) and press OK. + +:image(JPG/bow_tutorial_04_small.png,JPG/bow_tutorial_04.png) +:image(JPG/bow_tutorial_05.png,JPG/bow_tutorial_05.png) + +Install Bash for Windows :h5 + +After installation completes, type "bash" in the Windows Start menu search. +Select the first found option. This will launch a command-line window which +will prompt you about installing Ubuntu on Windows. Confirm with "y" and press +enter. This will then download Ubuntu for Windows. + +:image(JPG/bow_tutorial_06.png) +:image(JPG/bow_tutorial_07.png) + +During installation, you will be asked for a new password. This will be used +for installing new software and running commands with sudo. + +:image(JPG/bow_tutorial_08.png) + +Type exit to close the command-line window. + +Go to the Start menu and type "bash" again. This time you will see a "Bash on +Ubuntu on Windows" Icon. Start this program. + +:image(JPG/bow_tutorial_09.png) + +Congratulations, you have installed [Bash on Ubuntu on Windows]. + +:image(JPG/bow_tutorial_10.png) + +:line + +Compiling LAMMPS in Bash on Windows :h4 + +The installation of LAMMPS in this environment is identical to working inside +of a real Ubuntu Linux installation. At the time writing, it uses Ubuntu 16.04. + +Installing prerequisite packages :h5 + +First upgrade all existing packages using + +sudo apt update +sudo apt upgrade -y :pre + +Next install the following packages, which include compilers and libraries +needed for various LAMMPS features: + +sudo apt install -y build-essential ccache gfortran openmpi-bin libopenmpi-dev libfftw3-dev libjpeg-dev libpng12-dev python-dev python-virtualenv libblas-dev liblapack-dev libhdf5-serial-dev hdf5-tools :pre + +Files in Ubuntu on Windows :h5 + +When you launch "Bash on Ubuntu on Windows" you will start out in your Linux +user home directory /home/[username]. You can access your Windows user directory +using the /mnt/c/Users/[username] folder. + + +Download LAMMPS :h5 + +Obtain a copy of the LAMMPS code and go into it using "cd" + +Option 1: Downloading LAMMPS tarball using wget :h6 + +wget http://lammps.sandia.gov/tars/lammps-stable.tar.gz +tar xvzf lammps-stable.tar.gz +cd lammps-31Mar17 :pre + +Option 2: Obtaining LAMMPS code from GitHub :h6 + +git clone https://github.com/lammps/lammps.git +cd lammps :pre + +Compiling LAMMPS :h5 + +At this point you can compile LAMMPS like on Ubuntu Linux. + +Compiling serial version :h6 + +cd src/ +make -j 4 serial :pre + +This will create an executable called lmp_serial in the src/ directory + +Compiling MPI version :h6 + +cd src/ +make -j 4 mpi :pre + +This will create an executable called lmp_mpi in the src/ directory + +:line + +Finally, please note the absolute path of your src folder. You can get this using + +pwd :pre + +or + +echo $PWD :pre + +To run any examples you need the location of the executable. For now, let us +save this location in a temporary variable + +LAMMPS_DIR=$PWD :pre + +:line + +Running an example script :h5 + +Once compiled you can execute some of the LAMMPS examples. Switch into the +examples/melt folder + +cd ../examples/melt :pre + +The full path of the serial executable is $LAMMPS_DIR/lmp_serial, while the mpi +version is $LAMMPS_DIR/lmp_mpi. You can run the melt example with either +version as follows: + +$LAMMPS_DIR/lmp_serial -in in.melt :pre + +or + +mpirun -np 4 $LAMMPS_DIR/lmp_mpi -in in.melt :pre + +Note the use of our variable $LAMMPS_DIR, which expands into the full path of +the LAMMPS src folder we saved earlier. + +Adding your executable directory to your PATH :h6 + +You can avoid having to type the full path of your LAMMPS binary by adding its +parent folder to the PATH environment variable as follows: + +export PATH=$LAMMPS_DIR:$PATH :pre + +Input scripts can then be run like this: + +lmp_serial -in in.melt :pre + +or + +mpirun -np 4 lmp_mpi -in in.melt :pre + +However, this PATH variable will not persist if you close your bash window. +To persist this setting edit the $HOME/.bashrc file using your favorite editor +and add this line + +export PATH=/full/path/to/your/lammps/src:$PATH :pre + +[Example:] + +For an executable lmp_serial with a full path + +/home/richard/lammps/src/lmp_serial :pre + +the PATH variable should be + +export PATH=/home/richard/lammps/src:$PATH :pre + +NOTE: This should give you a jump start when trying to run LAMMPS on Windows. +To become effective in this environment I encourage you to look into Linux +tutorials explaining Bash and Basic Unix commands (e.g., "Linux +Journey"_https://linuxjourney.com) diff --git a/doc/src/tutorial_drude.txt b/doc/src/tutorial_drude.txt index b9a167b804..f6e7eed40b 100644 --- a/doc/src/tutorial_drude.txt +++ b/doc/src/tutorial_drude.txt @@ -176,12 +176,13 @@ By recognizing the fix {drude}, LAMMPS will find and store matching DC-DP pairs and will treat DP as equivalent to their DC in the {special bonds} relations. It may be necessary to extend the space for storing such special relations. In this case extra space should -be reserved by using the {extra} keyword of the {special_bonds} +be reserved by using the {extra/special/per/atom} keyword of either +the "read_data"_read_data.html or "create_box"_create_box.html command. With our phenol, there is 1 more special neighbor for which space is required. Otherwise LAMMPS crashes and gives the required value. -special_bonds lj/coul 0.0 0.0 0.5 extra 1 :pre +read_data data-p.lmp extra/special/per/atom 1 :pre Let us assume we want to run a simple NVT simulation at 300 K. Note that Drude oscillators need to be thermalized at a low temperature in diff --git a/doc/src/tutorial_pylammps.txt b/doc/src/tutorial_pylammps.txt index 52eb6415db..11cddb3cbf 100644 --- a/doc/src/tutorial_pylammps.txt +++ b/doc/src/tutorial_pylammps.txt @@ -6,14 +6,14 @@ :line -PyLammps Tutorial :h1 +PyLammps Tutorial :h3 -Overview :h2 +Overview :h4 PyLammps is a Python wrapper class which can be created on its own or use an existing lammps Python object. It creates a simpler, Python-like interface to @@ -23,16 +23,16 @@ C++ code implementation. Finally, the IPyLammps wrapper builds on top of PyLammps and adds some additional features for IPython integration into IPython notebooks, e.g. for embedded visualization output from dump/image. -Comparison of lammps and PyLammps interfaces :h3 +Comparison of lammps and PyLammps interfaces :h5 -lammps.lammps :h4 +lammps.lammps :h6 uses C-Types direct memory access to native C++ data provides functions to send and receive data to LAMMPS requires knowledge of how LAMMPS internally works (C pointers, etc) :ul -lammps.PyLammps :h4 +lammps.PyLammps :h6 higher-level abstraction built on top of original C-Types interface manipulation of Python objects @@ -41,11 +41,11 @@ shorter, more concise Python better IPython integration, designed for quick prototyping :ul -Quick Start :h2 +Quick Start :h4 -System-wide Installation :h3 +System-wide Installation :h5 -Step 1: Building LAMMPS as a shared library :h4 +Step 1: Building LAMMPS as a shared library :h6 To use LAMMPS inside of Python it has to be compiled as shared library. This library is then loaded by the Python interface. In this example we enable the @@ -60,7 +60,7 @@ make yes-MOLECULE :pre # compile shared library using Makefile make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS_EXCEPTIONS" JPG_LIB="-lpng -ljpeg" :pre -Step 2: Installing the LAMMPS Python package :h4 +Step 2: Installing the LAMMPS Python package :h6 PyLammps is part of the lammps Python package. To install it simply install that package into your current Python installation. @@ -71,12 +71,12 @@ python install.py :pre NOTE: Recompiling the shared library requires reinstalling the Python package -Installation inside of a virtualenv :h3 +Installation inside of a virtualenv :h5 You can use virtualenv to create a custom Python environment specifically tuned for your workflow. -Benefits of using a virtualenv :h4 +Benefits of using a virtualenv :h6 isolation of your system Python installation from your development installation installation can happen in your user directory without root access (useful for HPC clusters) @@ -87,7 +87,7 @@ you can even install specific old versions of a package if necessary :ul apt-get install python-virtualenv :pre -Creating a virtualenv with lammps installed :h4 +Creating a virtualenv with lammps installed :h6 # create virtualenv name 'testing' :pre @@ -107,7 +107,7 @@ source testing/bin/activate :pre (testing) deactivate :pre -Creating a new instance of PyLammps :h2 +Creating a new instance of PyLammps :h4 To create a PyLammps object you need to first import the class from the lammps module. By using the default constructor, a new {lammps} instance is created. @@ -121,7 +121,7 @@ from lammps import lammps, PyLammps lmp = lammps() L = PyLammps(ptr=lmp) :pre -Commands :h2 +Commands :h4 Sending a LAMMPS command with the existing library interfaces is done using the command method of the lammps object instance. @@ -155,7 +155,7 @@ them automatically to a final command string. L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) :pre -System state :h2 +System state :h4 In addition to dispatching commands directly through the PyLammps object, it also provides several properties which allow you to query the system state. @@ -208,7 +208,7 @@ List of groups present in the current system :dd :dle -Working with LAMMPS variables :h2 +Working with LAMMPS variables :h4 LAMMPS variables can be both defined and accessed via the PyLammps interface. @@ -229,7 +229,7 @@ property of this object. print(a.value) a.value = 4 :pre -Retrieving the value of an arbitrary LAMMPS expressions :h2 +Retrieving the value of an arbitrary LAMMPS expressions :h4 LAMMPS expressions can be immediately evaluated by using the eval method. The passed string parameter can be any expression containing global thermo values, @@ -240,7 +240,7 @@ result = L.eval("pe") # potential energy :pre result = L.eval("v_t/2.0") :pre -Accessing atom data :h2 +Accessing atom data :h4 All atoms in the current simulation can be accessed by using the L.atoms list. Each element of this list is an object which exposes its properties (id, type, @@ -263,7 +263,7 @@ L.atoms\[0\].position = (1.0, 0.0) :pre # set position in 3D simulation L.atoms\[0\].position = (1.0, 0.0, 1.) :pre -Evaluating thermo data :h2 +Evaluating thermo data :h4 Each simulation run usually produces thermo output based on system state, computes, fixes or variables. The trajectories of these values can be queried @@ -291,7 +291,7 @@ steps = L.runs\[0\].step ke = L.runs\[0\].ke plt.plot(steps, ke) :pre -Error handling with PyLammps :h2 +Error handling with PyLammps :h4 Compiling the shared library with C++ exception support provides a better error handling experience. Without exceptions the LAMMPS code will terminate the @@ -304,7 +304,7 @@ current LAMMPS process is in an illegal state and must be terminated. It is advised to save your data and terminate the Python instance as quickly as possible. -Using PyLammps in IPython notebooks and Jupyter :h2 +Using PyLammps in IPython notebooks and Jupyter :h4 If the LAMMPS Python package is installed for the same Python interpreter as IPython, you can use PyLammps directly inside of an IPython notebook inside of @@ -320,7 +320,7 @@ Python environment (this assumes you followed the Quick Start instructions): jupyter notebook :pre -IPyLammps Examples :h2 +IPyLammps Examples :h4 Examples of IPython notebooks can be found in the python/examples/pylammps subdirectory. To open these notebooks launch {jupyter notebook} inside this @@ -328,7 +328,7 @@ directory and navigate to one of them. If you compiled and installed a LAMMPS shared library with exceptions, PNG, JPEG and FFMPEG support you should be able to rerun all of these notebooks. -Validating a dihedral potential :h3 +Validating a dihedral potential :h5 This example showcases how an IPython Notebook can be used to compare a simple LAMMPS simulation of a harmonic dihedral potential to its analytical solution. @@ -353,7 +353,7 @@ plot inside the IPython notebook. :c,image(JPG/pylammps_dihedral.jpg) -Running a Monte Carlo relaxation :h3 +Running a Monte Carlo relaxation :h5 This second example shows how to use PyLammps to create a 2D Monte Carlo Relaxation simulation, computing and plotting energy terms and even embedding video output. @@ -424,7 +424,7 @@ The energies of each iteration are collected in a Python list and finally plotte The IPython notebook also shows how to use dump commands and embed video files inside of the IPython notebook. -Using PyLammps and mpi4py (Experimental) :h2 +Using PyLammps and mpi4py (Experimental) :h4 PyLammps can be run in parallel using mpi4py. This python package can be installed using @@ -451,7 +451,7 @@ mpirun -np 4 python melt.py :pre IMPORTANT NOTE: Any command must be executed by all MPI processes. However, evaluations and querying the system state is only available on rank 0. -Feedback and Contributing :h2 +Feedback and Contributing :h4 If you find this Python interface useful, please feel free to provide feedback and ideas on how to improve it to Richard Berger (richard.berger@temple.edu). We also diff --git a/doc/src/tutorials.txt b/doc/src/tutorials.txt index 569ad892b7..338439ac8e 100644 --- a/doc/src/tutorials.txt +++ b/doc/src/tutorials.txt @@ -8,6 +8,7 @@ Tutorials :h1 tutorial_drude tutorial_github tutorial_pylammps + tutorial_bash_on_windows body manifolds diff --git a/doc/src/variable.txt b/doc/src/variable.txt index e3b7c5de0d..c0851464c3 100644 --- a/doc/src/variable.txt +++ b/doc/src/variable.txt @@ -689,7 +689,7 @@ increase in increments of z, starting at x, until a is reached. At that point the timestep increases in increments of c, from a to b, then after b, increments by z are resumed until y is reached. For any current timestep, the next timestep in the sequence is returned. Thus -if stride(1000,2000,100,1350,1360,1) is used in a variable by the +if stride2(1000,2000,100,1350,1360,1) is used in a variable by the "dump_modify every"_dump_modify.html command, it will generate the sequence of output timesteps: diff --git a/doc/utils/converters/lammpsdoc/txt2rst.py b/doc/utils/converters/lammpsdoc/txt2rst.py index 9fac2f0635..17d0916157 100755 --- a/doc/utils/converters/lammpsdoc/txt2rst.py +++ b/doc/utils/converters/lammpsdoc/txt2rst.py @@ -67,7 +67,8 @@ class RSTMarkup(Markup): text = text.replace('*', '\\*') text = text.replace('^', '\\^') text = text.replace('|', '\\|') - text = re.sub(r'([^"])_', r'\1\\_', text) + text = re.sub(r'([^"])_([ \t\n\r\f])', r'\1\\\\_\2', text) + text = re.sub(r'([^"])_([^ \t\n\r\f])', r'\1\\_\2', text) return text def unescape_rst_chars(self, text): @@ -148,15 +149,18 @@ class RSTFormatting(Formatting): return "\n----------\n\n" + content.strip() def image(self, content, file, link=None): - if link and (link.lower().endswith('.jpg') or - link.lower().endswith('.jpeg') or - link.lower().endswith('.png') or - link.lower().endswith('.gif')): - converted = ".. thumbnail:: " + self.markup.unescape_rst_chars(link) + "\n" - else: - converted = ".. image:: " + self.markup.unescape_rst_chars(file) + "\n" - if link: - converted += " :target: " + self.markup.unescape_rst_chars(link) + "\n" + # 2017-12-07: commented out to disable thumbnail processing due to dropping + # support for obsolete sphinxcontrib.images extension + # + #if link and (link.lower().endswith('.jpg') or + # link.lower().endswith('.jpeg') or + # link.lower().endswith('.png') or + # link.lower().endswith('.gif')): + # converted = ".. thumbnail:: " + self.markup.unescape_rst_chars(link) + "\n" + #else: + converted = ".. image:: " + self.markup.unescape_rst_chars(file) + "\n" + if link: + converted += " :target: " + self.markup.unescape_rst_chars(link) + "\n" if "c" in self.current_command_list: converted += " :align: center\n" diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 9cca50b3bf..6c70cf9804 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -31,8 +31,11 @@ import os # ones. extensions = [ 'sphinx.ext.mathjax', - 'sphinxcontrib.images', ] +# 2017-12-07: commented out, since this package is broken with Sphinx 16.x +# yet we can no longer use Sphinx 15.x, since that breaks with +# newer version of the multiprocessor module. +# 'sphinxcontrib.images', images_config = { 'default_image_width' : '25%', diff --git a/examples/COUPLE/simple/README b/examples/COUPLE/simple/README index 404bb37004..8a97137bf7 100644 --- a/examples/COUPLE/simple/README +++ b/examples/COUPLE/simple/README @@ -17,33 +17,36 @@ additional wrapper library that interfaces the C interface of the LAMMPS library to Fortran and also translates the MPI communicator from Fortran to C. -Once you have built LAMMPS as a library (see examples/COUPLE/README), -you can then build any of the driver codes with compile lines like -these, which include paths to the LAMMPS library interface, MPI (an -installed MPICH in this case), and FFTW (assuming you built LAMMPS as -a library with its PPPM solver). +First build LAMMPS as a library (see examples/COUPLE/README), e.g. -This builds the C++ driver with the LAMMPS library using a C++ compiler: +make mode=shlib mpi -g++ -I/home/sjplimp/lammps/src -c simple.cpp -g++ -L/home/sjplimp/lammps/src simple.o \ - -llammps -lfftw -lmpich -lmpl -lpthread -o simpleCC +You can then build any of the driver codes with compile lines like +these, which include paths to the LAMMPS library interface, and +linking with FFTW (only needed if you built LAMMPS as a library with +its PPPM solver). -This builds the C driver with the LAMMPS library using a C compiler: +This builds the C++ driver with the LAMMPS library using the mpiCC +(C++) compiler: -gcc -I/home/sjplimp/lammps/src -c simple.c -gcc -L/home/sjplimp/lammps/src simple.o \ - -llammps -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC +mpiCC -I/home/sjplimp/lammps/src -c simple.cpp +mpiCC -L/home/sjplimp/lammps/src simple.o -llammps -lfftw -o simpleCC + +This builds the C driver with the LAMMPS library using the mpicc (C) +compiler: + +mpicc -I/home/sjplimp/lammps/src -c simple.c +mpicc -L/home/sjplimp/lammps/src simple.o -llammps -lfftw -o simpleC This builds the Fortran wrapper and driver with the LAMMPS library -using a Fortran and C compiler, using the wrapper in the fortran -directory: +using the mpicc (C) and mpifort (Fortran) compilers, using the wrapper +in the fortran directory: cp ../fortran/libfwrapper.c . -gcc -I/home/sjplimp/lammps/src -c libfwrapper.c -gfortran -I/home/sjplimp/lammps/src -c simple.f90 -gfortran -L/home/sjplimp/lammps/src simple.o libfwrapper.o \ - -llammps -lfftw -lfmpich -lmpich -lpthread -lstdc++ -o simpleF +mpicc -I/home/sjplimp/lammps/src -c libfwrapper.c +mpifort -c simple.f90 +mpifort -L/home/sjplimp/lammps/src simple.o libfwrapper.o \ + -llammps -lfftw -o simpleF You then run simpleCC, simpleC, or simpleF on a parallel machine on some number of processors Q with 2 arguments: diff --git a/examples/COUPLE/simple/simple.c b/examples/COUPLE/simple/simple.c index cc813d78fe..ad603e09a6 100644 --- a/examples/COUPLE/simple/simple.c +++ b/examples/COUPLE/simple/simple.c @@ -145,7 +145,7 @@ int main(int narg, char **arg) for (i = 0; i < natoms; i++) type[i] = 1; lammps_command(lmp,"delete_atoms group all"); - lammps_create_atoms(lmp,natoms,NULL,type,x,v); + lammps_create_atoms(lmp,natoms,NULL,type,x,v,NULL,0); lammps_command(lmp,"run 10"); } diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp index 894c708978..912f4b8689 100644 --- a/examples/COUPLE/simple/simple.cpp +++ b/examples/COUPLE/simple/simple.cpp @@ -109,11 +109,11 @@ int main(int narg, char **arg) int natoms = static_cast (lmp->atom->natoms); x = new double[3*natoms]; v = new double[3*natoms]; - lammps_gather_atoms(lmp,"x",1,3,x); - lammps_gather_atoms(lmp,"v",1,3,v); + lammps_gather_atoms(lmp,(char *) "x",1,3,x); + lammps_gather_atoms(lmp,(char *) "v",1,3,v); double epsilon = 0.1; x[0] += epsilon; - lammps_scatter_atoms(lmp,"x",1,3,x); + lammps_scatter_atoms(lmp,(char *) "x",1,3,x); // these 2 lines are the same @@ -124,21 +124,22 @@ int main(int narg, char **arg) // extract force on single atom two different ways if (lammps == 1) { - double **f = (double **) lammps_extract_atom(lmp,"f"); + double **f = (double **) lammps_extract_atom(lmp,(char *) "f"); printf("Force on 1 atom via extract_atom: %g\n",f[0][0]); - double *fx = (double *) lammps_extract_variable(lmp,"fx","all"); + double *fx = (double *) + lammps_extract_variable(lmp,(char *) "fx",(char *) "all"); printf("Force on 1 atom via extract_variable: %g\n",fx[0]); } // use commands_string() and commands_list() to invoke more commands - char *strtwo = "run 10\nrun 20"; + char *strtwo = (char *) "run 10\nrun 20"; if (lammps == 1) lammps_commands_string(lmp,strtwo); char *cmds[2]; - cmds[0] = "run 10"; - cmds[1] = "run 20"; + cmds[0] = (char *) "run 10"; + cmds[1] = (char *) "run 20"; if (lammps == 1) lammps_commands_list(lmp,2,cmds); // delete all atoms diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90 index eb5c272527..0ac3e4fd5c 100644 --- a/examples/COUPLE/simple/simple.f90 +++ b/examples/COUPLE/simple/simple.f90 @@ -115,9 +115,12 @@ PROGRAM f_driver CALL lammps_get_natoms(ptr,natoms) ALLOCATE(x(3*natoms)) - CALL lammps_gather_atoms(ptr,'x',1,3,x); - x(1) = x(1) + epsilon - CALL lammps_scatter_atoms(ptr,'x',1,3,x); + ! these calls are commented out, b/c libfwrapper.c + ! needs to be updated to use gather_atoms and scatter_atoms + + !CALL lammps_gather_atoms(ptr,'x',1,3,x); + !x(1) = x(1) + epsilon + !CALL lammps_scatter_atoms(ptr,'x',1,3,x); DEALLOCATE(x) diff --git a/examples/README b/examples/README index 0b037f5c38..a8dfe63d92 100644 --- a/examples/README +++ b/examples/README @@ -58,7 +58,7 @@ These are the sample problems and their output in the various sub-directories: accelerate: use of all the various accelerator packages -airebo: example for using AIREBO and AIREBO-M +airebo: polyethylene with AIREBO potential balance: dynamic load balancing, 2d system body: body particles, 2d system cmap: CMAP 5-body contributions to CHARMM force field @@ -79,6 +79,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics indent: spherical indenter into a 2d solid kim: use of potentials in Knowledge Base for Interatomic Models (KIM) +latte: use of LATTE density-functional tight-binding quantum code meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system micelle: self-assembly of small lipid-like molecules into 2d bilayers diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 index 07409eea8b..af0f965336 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 @@ -30,10 +30,10 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 index e1ba51d045..3afed6b6ce 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 index 0d41a5813e..ba8d099913 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 index 859e6af436..dd14c3ae11 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 @@ -30,10 +30,10 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 index e1cfa10175..f59e6bd016 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 index 5900f5b4bf..54ec267735 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 index b15262b1d3..366e5db67a 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 @@ -30,10 +30,10 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 index 481422a6f2..25c705daf8 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 index aff8fe9bba..6ee77cb005 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 index 1cb16c82ca..451fe62e3c 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 @@ -30,10 +30,10 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 index f05e61a7a7..386fbd7579 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 index f3ceee3309..320d186f80 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 @@ -48,10 +48,10 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 diff --git a/examples/USER/drude/README b/examples/USER/drude/README index 28395507b7..fb58fae83f 100644 --- a/examples/USER/drude/README +++ b/examples/USER/drude/README @@ -6,8 +6,11 @@ Nosé-Hoover or Langevin thermostats. * `butane` -- simulation in NVT ensemble with Thole damping +* `toluene` -- simulation in NVT ensemble with Thole damping and +use of the `extra/special/per/atom` keyword + * `ethanol` -- simulation in NpT ensemble with Thole damping -* `swm4-ndp` -- 4-site rigid water model in NpT ensemble (no Thole +* `swm4-ndp` -- 4-site rigid water model in NpT ensemble (no Thole damping) diff --git a/examples/USER/drude/toluene/data.toluene b/examples/USER/drude/toluene/data.toluene new file mode 100644 index 0000000000..48d44016d7 --- /dev/null +++ b/examples/USER/drude/toluene/data.toluene @@ -0,0 +1,24601 @@ +data.lmp create_conf simbox.xyz (Built with Packmol) + +5500 atoms +5500 bonds +6000 angles +6000 dihedrals +1500 impropers + +12 atom types +13 bond types +12 angle types +12 dihedral types +4 improper types + +-18.290765 18.335673 xlo xhi +-18.163588 18.162094 ylo yhi +-18.223046 18.328654 zlo zhi + +Masses + + 1 11.91100 # CAT + 2 11.91100 # CAO + 3 11.91100 # CAM + 4 11.91100 # CAP + 5 11.91100 # CTT + 6 1.00800 # HAT + 7 1.00800 # HT + 8 0.10000 # D_CAT + 9 0.10000 # D_CAO + 10 0.10000 # D_CAM + 11 0.10000 # D_CAP + 12 0.10000 # D_CTT + +Bond Coeffs + + 1 468.9897 1.4000 # CAT-CAO + 2 316.9976 1.5100 # CAT-CTT + 3 468.9897 1.4000 # CAO-CAM + 4 366.9964 1.0800 # CAO-HAT + 5 468.9897 1.4000 # CAM-CAP + 6 366.9964 1.0800 # CAM-HAT + 7 366.9964 1.0800 # CAP-HAT + 8 339.9894 1.0900 # CTT-HT + 9 500.0000 0.0000 # D_CAT + 10 500.0000 0.0000 # D_CAO + 11 500.0000 0.0000 # D_CAM + 12 500.0000 0.0000 # D_CAP + 13 500.0000 0.0000 # D_CTT + +Angle Coeffs + + 1 63.0004 120.0000 # CAT-CAO-CAM + 2 35.0015 120.0000 # CAT-CAO-HAT + 3 49.9988 109.5000 # CAT-CTT-HT + 4 70.0031 120.0000 # CAO-CAT-CTT + 5 63.0004 120.0000 # CAO-CAT-CAO + 6 63.0004 120.0000 # CAO-CAM-CAP + 7 35.0015 120.0000 # CAO-CAM-HAT + 8 35.0015 120.0000 # CAM-CAO-HAT + 9 63.0004 120.0000 # CAM-CAP-CAM + 10 35.0015 120.0000 # CAM-CAP-HAT + 11 35.0015 120.0000 # CAP-CAM-HAT + 12 32.9939 107.8000 # HT-CTT-HT + +Dihedral Coeffs + + 1 0.0000 7.2498 0.0000 0.0000 # CAT-CAO-CAM-CAP + 2 0.0000 7.2498 0.0000 0.0000 # CAT-CAO-CAM-HAT + 3 0.0000 7.2498 0.0000 0.0000 # CAO-CAT-CAO-CAM + 4 0.0000 7.2498 0.0000 0.0000 # CAO-CAT-CAO-HAT + 5 0.0000 7.2498 0.0000 0.0000 # CAO-CAM-CAP-CAM + 6 0.0000 7.2498 0.0000 0.0000 # CAO-CAM-CAP-HAT + 7 0.0000 7.2498 0.0000 0.0000 # CTT-CAT-CAO-CAM + 8 0.0000 7.2498 0.0000 0.0000 # CAM-CAP-CAM-HAT + 9 0.0000 7.2498 0.0000 0.0000 # CAP-CAM-CAO-HAT + 10 0.0000 7.2498 0.0000 0.0000 # CTT-CAT-CAO-HAT + 11 0.0000 7.2498 0.0000 0.0000 # HAT-CAO-CAM-HAT + 12 0.0000 7.2498 0.0000 0.0000 # HAT-CAM-CAP-HAT + +Improper Coeffs + + 1 0.0000 2.1999 0.0000 0.0000 # CAO-CAO-CAT-CTT + 2 0.0000 2.1999 0.0000 0.0000 # CAT-CAM-CAO-HAT + 3 0.0000 2.1999 0.0000 0.0000 # CAO-CAP-CAM-HAT + 4 0.0000 2.1999 0.0000 0.0000 # CAM-CAM-CAP-HAT + +Atoms + + 1 1 1 -2.2897 -3.322109e+00 6.095540e+00 -1.811877e+00 # CAT + 2 1 2 -2.3557 -3.122514e+00 5.166589e+00 -7.836690e-01 # CAO + 3 1 3 -2.3537 -4.088997e+00 5.011926e+00 2.173260e-01 # CAM + 4 1 4 -2.3627 -5.255074e+00 5.786214e+00 1.901130e-01 # CAP + 5 1 3 -2.3537 -5.454669e+00 6.715166e+00 -8.380940e-01 # CAM + 6 1 2 -2.3557 -4.488187e+00 6.869829e+00 -1.839089e+00 # CAO + 7 1 5 -2.4057 -2.279689e+00 6.262356e+00 -2.891521e+00 # CTT + 8 1 6 0.1480 -2.222969e+00 4.569281e+00 -7.626760e-01 # HAT + 9 1 6 0.1480 -3.935023e+00 4.295306e+00 1.010515e+00 # HAT + 10 1 6 0.1480 -6.000647e+00 5.666903e+00 9.623090e-01 # HAT + 11 1 6 0.1480 -6.354215e+00 7.312474e+00 -8.590870e-01 # HAT + 12 1 6 0.1480 -4.642160e+00 7.586449e+00 -2.632278e+00 # HAT + 13 1 7 0.0920 -1.760670e+00 5.316298e+00 -3.045455e+00 # HT + 14 1 7 0.0920 -2.762956e+00 6.566329e+00 -3.820043e+00 # HT + 15 1 7 0.0920 -1.561895e+00 7.025026e+00 -2.589519e+00 # HT + 16 2 1 -2.2897 1.330080e+01 1.242859e+01 -6.628229e+00 # CAT + 17 2 2 -2.3557 1.309005e+01 1.275263e+01 -7.973808e+00 # CAO + 18 2 3 -2.3537 1.378722e+01 1.381879e+01 -8.554560e+00 # CAM + 19 2 4 -2.3627 1.469514e+01 1.456090e+01 -7.789733e+00 # CAP + 20 2 3 -2.3537 1.490588e+01 1.423686e+01 -6.444154e+00 # CAM + 21 2 2 -2.3557 1.420871e+01 1.317071e+01 -5.863402e+00 # CAO + 22 2 5 -2.4057 1.254886e+01 1.127867e+01 -6.001846e+00 # CTT + 23 2 6 0.1480 1.238967e+01 1.218015e+01 -8.563818e+00 # HAT + 24 2 6 0.1480 1.362465e+01 1.406876e+01 -9.592579e+00 # HAT + 25 2 6 0.1480 1.523295e+01 1.538336e+01 -8.237742e+00 # HAT + 26 2 6 0.1480 1.560627e+01 1.480935e+01 -5.854145e+00 # HAT + 27 2 6 0.1480 1.437129e+01 1.292073e+01 -4.825384e+00 # HAT + 28 2 7 0.0920 1.233441e+01 1.052720e+01 -6.761720e+00 # HT + 29 2 7 0.0920 1.315541e+01 1.083403e+01 -5.212864e+00 # HT + 30 2 7 0.0920 1.161319e+01 1.164352e+01 -5.578156e+00 # HT + 31 3 1 -2.2897 -1.408348e+01 5.594982e+00 -2.513424e+00 # CAT + 32 3 2 -2.3557 -1.291948e+01 5.491245e+00 -1.742491e+00 # CAO + 33 3 3 -2.3537 -1.179772e+01 4.828081e+00 -2.254234e+00 # CAM + 34 3 4 -2.3627 -1.183997e+01 4.268654e+00 -3.536909e+00 # CAP + 35 3 3 -2.3537 -1.300397e+01 4.372391e+00 -4.307842e+00 # CAM + 36 3 2 -2.3557 -1.412572e+01 5.035554e+00 -3.796099e+00 # CAO + 37 3 5 -2.4057 -1.529337e+01 6.310251e+00 -1.961473e+00 # CTT + 38 3 6 0.1480 -1.288688e+01 5.922803e+00 -7.529990e-01 # HAT + 39 3 6 0.1480 -1.089978e+01 4.748056e+00 -1.659514e+00 # HAT + 40 3 6 0.1480 -1.097462e+01 3.757070e+00 -3.931682e+00 # HAT + 41 3 6 0.1480 -1.303656e+01 3.940832e+00 -5.297334e+00 # HAT + 42 3 6 0.1480 -1.502367e+01 5.115579e+00 -4.390819e+00 # HAT + 43 3 7 0.0920 -1.497146e+01 7.091848e+00 -1.273301e+00 # HT + 44 3 7 0.0920 -1.585674e+01 6.757410e+00 -2.780472e+00 # HT + 45 3 7 0.0920 -1.592651e+01 5.598550e+00 -1.431652e+00 # HT + 46 4 1 -2.2897 9.996776e+00 -8.572805e+00 1.865019e+00 # CAT + 47 4 2 -2.3557 1.107481e+01 -8.713030e+00 9.828700e-01 # CAO + 48 4 3 -2.3537 1.095335e+01 -8.284936e+00 -3.445280e-01 # CAM + 49 4 4 -2.3627 9.753863e+00 -7.716618e+00 -7.897760e-01 # CAP + 50 4 3 -2.3537 8.675833e+00 -7.576394e+00 9.237300e-02 # CAM + 51 4 2 -2.3557 8.797289e+00 -8.004487e+00 1.419771e+00 # CAO + 52 4 5 -2.4057 1.012777e+01 -9.034534e+00 3.296712e+00 # CTT + 53 4 6 0.1480 1.200012e+01 -9.151446e+00 1.326347e+00 # HAT + 54 4 6 0.1480 1.178497e+01 -8.393110e+00 -1.025043e+00 # HAT + 55 4 6 0.1480 9.660168e+00 -7.386375e+00 -1.813769e+00 # HAT + 56 4 6 0.1480 7.750514e+00 -7.137977e+00 -2.511040e-01 # HAT + 57 4 6 0.1480 7.965665e+00 -7.896313e+00 2.100286e+00 # HAT + 58 4 7 0.0920 1.116573e+01 -8.940268e+00 3.615892e+00 # HT + 59 4 7 0.0920 9.494223e+00 -8.420259e+00 3.936540e+00 # HT + 60 4 7 0.0920 9.818074e+00 -1.007685e+01 3.372648e+00 # HT + 61 5 1 -2.2897 9.714973e+00 7.617683e+00 -7.105923e+00 # CAT + 62 5 2 -2.3557 9.300090e+00 8.888751e+00 -7.520961e+00 # CAO + 63 5 3 -2.3537 1.015024e+01 9.682967e+00 -8.299714e+00 # CAM + 64 5 4 -2.3627 1.141528e+01 9.206115e+00 -8.663429e+00 # CAP + 65 5 3 -2.3537 1.183017e+01 7.935046e+00 -8.248390e+00 # CAM + 66 5 2 -2.3557 1.098001e+01 7.140830e+00 -7.469638e+00 # CAO + 67 5 5 -2.4057 8.798020e+00 6.761064e+00 -6.265982e+00 # CTT + 68 5 6 0.1480 8.324203e+00 9.256609e+00 -7.240381e+00 # HAT + 69 5 6 0.1480 9.830193e+00 1.066351e+01 -8.619887e+00 # HAT + 70 5 6 0.1480 1.207112e+01 9.818796e+00 -9.264181e+00 # HAT + 71 5 6 0.1480 1.280606e+01 7.567189e+00 -8.528971e+00 # HAT + 72 5 6 0.1480 1.130007e+01 6.160292e+00 -7.149465e+00 # HAT + 73 5 7 0.0920 7.760789e+00 6.991484e+00 -6.509210e+00 # HT + 74 5 7 0.0920 8.993707e+00 5.708661e+00 -6.471543e+00 # HT + 75 5 7 0.0920 8.976715e+00 6.963813e+00 -5.210018e+00 # HT + 76 6 1 -2.2897 -1.352073e+01 1.296150e+01 1.439885e+01 # CAT + 77 6 2 -2.3557 -1.303733e+01 1.426398e+01 1.422604e+01 # CAO + 78 6 3 -2.3537 -1.167562e+01 1.453488e+01 1.440593e+01 # CAM + 79 6 4 -2.3627 -1.079731e+01 1.350329e+01 1.475863e+01 # CAP + 80 6 3 -2.3537 -1.128071e+01 1.220081e+01 1.493144e+01 # CAM + 81 6 2 -2.3557 -1.264242e+01 1.192991e+01 1.475155e+01 # CAO + 82 6 5 -2.4057 -1.498943e+01 1.266933e+01 1.420482e+01 # CTT + 83 6 6 0.1480 -1.371488e+01 1.505978e+01 1.395396e+01 # HAT + 84 6 6 0.1480 -1.130271e+01 1.553965e+01 1.427262e+01 # HAT + 85 6 6 0.1480 -9.746848e+00 1.371226e+01 1.489741e+01 # HAT + 86 6 6 0.1480 -1.060316e+01 1.140501e+01 1.520352e+01 # HAT + 87 6 6 0.1480 -1.301533e+01 1.092514e+01 1.488485e+01 # HAT + 88 6 7 0.0920 -1.540316e+01 1.335789e+01 1.346806e+01 # HT + 89 6 7 0.0920 -1.511334e+01 1.164488e+01 1.385374e+01 # HT + 90 6 7 0.0920 -1.551350e+01 1.279400e+01 1.515240e+01 # HT + 91 7 1 -2.2897 4.518322e+00 6.121948e+00 -1.516985e+01 # CAT + 92 7 2 -2.3557 4.488764e+00 7.521332e+00 -1.519903e+01 # CAO + 93 7 3 -2.3537 5.681482e+00 8.244300e+00 -1.532045e+01 # CAM + 94 7 4 -2.3627 6.903755e+00 7.567885e+00 -1.541269e+01 # CAP + 95 7 3 -2.3537 6.933312e+00 6.168501e+00 -1.538351e+01 # CAM + 96 7 2 -2.3557 5.740596e+00 5.445533e+00 -1.526209e+01 # CAO + 97 7 5 -2.4057 3.231892e+00 5.342175e+00 -1.503889e+01 # CTT + 98 7 6 0.1480 3.545868e+00 8.043138e+00 -1.512787e+01 # HAT + 99 7 6 0.1480 5.658680e+00 9.323825e+00 -1.534296e+01 # HAT + 100 7 6 0.1480 7.823851e+00 8.125604e+00 -1.550636e+01 # HAT + 101 7 6 0.1480 7.876210e+00 5.646695e+00 -1.545467e+01 # HAT + 102 7 6 0.1480 5.763397e+00 4.366008e+00 -1.523958e+01 # HAT + 103 7 7 0.0920 2.417503e+00 5.904391e+00 -1.549582e+01 # HT + 104 7 7 0.0920 3.336239e+00 4.380933e+00 -1.554210e+01 # HT + 105 7 7 0.0920 3.011997e+00 5.177518e+00 -1.398408e+01 # HT + 106 8 1 -2.2897 -5.377166e+00 5.156898e+00 9.712011e+00 # CAT + 107 8 2 -2.3557 -4.563142e+00 4.268089e+00 1.042432e+01 # CAO + 108 8 3 -2.3537 -4.033520e+00 3.139720e+00 9.786916e+00 # CAM + 109 8 4 -2.3627 -4.317922e+00 2.900160e+00 8.437203e+00 # CAP + 110 8 3 -2.3537 -5.131946e+00 3.788968e+00 7.724894e+00 # CAM + 111 8 2 -2.3557 -5.661568e+00 4.917337e+00 8.362297e+00 # CAO + 112 8 5 -2.4057 -5.948401e+00 6.373924e+00 1.039950e+01 # CTT + 113 8 6 0.1480 -4.343746e+00 4.452893e+00 1.146553e+01 # HAT + 114 8 6 0.1480 -3.405558e+00 2.454068e+00 1.033641e+01 # HAT + 115 8 6 0.1480 -3.909356e+00 2.029703e+00 7.945491e+00 # HAT + 116 8 6 0.1480 -5.351342e+00 3.604164e+00 6.683686e+00 # HAT + 117 8 6 0.1480 -6.289530e+00 5.602989e+00 7.812802e+00 # HAT + 118 8 7 0.0920 -5.268241e+00 6.700153e+00 1.118630e+01 # HT + 119 8 7 0.0920 -6.074391e+00 7.176645e+00 9.672953e+00 # HT + 120 8 7 0.0920 -6.915505e+00 6.124740e+00 1.083621e+01 # HT + 121 9 1 -2.2897 -1.150352e+01 -2.635798e+00 -5.817707e+00 # CAT + 122 9 2 -2.3557 -1.078710e+01 -1.579569e+00 -6.393141e+00 # CAO + 123 9 3 -2.3537 -1.059426e+01 -1.537647e+00 -7.779162e+00 # CAM + 124 9 4 -2.3627 -1.111783e+01 -2.551955e+00 -8.589748e+00 # CAP + 125 9 3 -2.3537 -1.183425e+01 -3.608184e+00 -8.014314e+00 # CAM + 126 9 2 -2.3557 -1.202709e+01 -3.650106e+00 -6.628294e+00 # CAO + 127 9 5 -2.4057 -1.171151e+01 -2.681014e+00 -4.322784e+00 # CTT + 128 9 6 0.1480 -1.038320e+01 -7.971030e-01 -5.767832e+00 # HAT + 129 9 6 0.1480 -1.004159e+01 -7.228420e-01 -8.223068e+00 # HAT + 130 9 6 0.1480 -1.096906e+01 -2.519615e+00 -9.658965e+00 # HAT + 131 9 6 0.1480 -1.223815e+01 -4.390650e+00 -8.639624e+00 # HAT + 132 9 6 0.1480 -1.257976e+01 -4.464911e+00 -6.184387e+00 # HAT + 133 9 7 0.0920 -1.174239e+01 -1.665163e+00 -3.928835e+00 # HT + 134 9 7 0.0920 -1.265244e+01 -3.184759e+00 -4.101417e+00 # HT + 135 9 7 0.0920 -1.089007e+01 -3.225804e+00 -3.857451e+00 # HT + 136 10 1 -2.2897 1.392120e+01 -2.108610e+00 -1.308417e+01 # CAT + 137 10 2 -2.3557 1.254408e+01 -2.352254e+00 -1.301957e+01 # CAO + 138 10 3 -2.3537 1.197493e+01 -2.844561e+00 -1.183901e+01 # CAM + 139 10 4 -2.3627 1.278291e+01 -3.093223e+00 -1.072306e+01 # CAP + 140 10 3 -2.3537 1.416003e+01 -2.849579e+00 -1.078767e+01 # CAM + 141 10 2 -2.3557 1.472917e+01 -2.357272e+00 -1.196822e+01 # CAO + 142 10 5 -2.4057 1.453506e+01 -1.577622e+00 -1.435748e+01 # CTT + 143 10 6 0.1480 1.192078e+01 -2.160429e+00 -1.388044e+01 # HAT + 144 10 6 0.1480 1.091258e+01 -3.032515e+00 -1.178917e+01 # HAT + 145 10 6 0.1480 1.234385e+01 -3.473003e+00 -9.812350e+00 # HAT + 146 10 6 0.1480 1.478333e+01 -3.041404e+00 -9.926794e+00 # HAT + 147 10 6 0.1480 1.579153e+01 -2.169318e+00 -1.201806e+01 # HAT + 148 10 7 0.0920 1.380371e+01 -9.669060e-01 -1.488687e+01 # HT + 149 10 7 0.0920 1.540739e+01 -9.705890e-01 -1.411528e+01 # HT + 150 10 7 0.0920 1.483784e+01 -2.411529e+00 -1.499075e+01 # HT + 151 11 1 -2.2897 1.483606e+01 -2.727292e+00 -5.740444e+00 # CAT + 152 11 2 -2.3557 1.468234e+01 -3.925798e+00 -5.033370e+00 # CAO + 153 11 3 -2.3537 1.473882e+01 -3.925451e+00 -3.634509e+00 # CAM + 154 11 4 -2.3627 1.494901e+01 -2.726598e+00 -2.942723e+00 # CAP + 155 11 3 -2.3537 1.510273e+01 -1.528091e+00 -3.649797e+00 # CAM + 156 11 2 -2.3557 1.504626e+01 -1.528438e+00 -5.048657e+00 # CAO + 157 11 5 -2.4057 1.477515e+01 -2.727666e+00 -7.249214e+00 # CTT + 158 11 6 0.1480 1.452019e+01 -4.850628e+00 -5.567034e+00 # HAT + 159 11 6 0.1480 1.462023e+01 -4.850013e+00 -3.089052e+00 # HAT + 160 11 6 0.1480 1.499258e+01 -2.726330e+00 -1.863602e+00 # HAT + 161 11 6 0.1480 1.526488e+01 -6.032610e-01 -3.116133e+00 # HAT + 162 11 6 0.1480 1.516484e+01 -6.038770e-01 -5.594114e+00 # HAT + 163 11 7 0.0920 1.411943e+01 -3.530317e+00 -7.586688e+00 # HT + 164 11 7 0.0920 1.438651e+01 -1.770862e+00 -7.597908e+00 # HT + 165 11 7 0.0920 1.577547e+01 -2.882092e+00 -7.653708e+00 # HT + 166 12 1 -2.2897 -1.418351e+01 1.029711e+01 -6.488122e+00 # CAT + 167 12 2 -2.3557 -1.308377e+01 1.038532e+01 -5.626265e+00 # CAO + 168 12 3 -2.3537 -1.268345e+01 9.266821e+00 -4.885525e+00 # CAM + 169 12 4 -2.3627 -1.338286e+01 8.060110e+00 -5.006642e+00 # CAP + 170 12 3 -2.3537 -1.448259e+01 7.971898e+00 -5.868499e+00 # CAM + 171 12 2 -2.3557 -1.488292e+01 9.090399e+00 -6.609239e+00 # CAO + 172 12 5 -2.4057 -1.461529e+01 1.150349e+01 -7.287063e+00 # CTT + 173 12 6 0.1480 -1.254422e+01 1.131621e+01 -5.532832e+00 # HAT + 174 12 6 0.1480 -1.183508e+01 9.334869e+00 -4.220664e+00 # HAT + 175 12 6 0.1480 -1.307404e+01 7.197266e+00 -4.435213e+00 # HAT + 176 12 6 0.1480 -1.502214e+01 7.041006e+00 -5.961931e+00 # HAT + 177 12 6 0.1480 -1.573129e+01 9.022350e+00 -7.274100e+00 # HAT + 178 12 7 0.0920 -1.374758e+01 1.212724e+01 -7.501845e+00 # HT + 179 12 7 0.0920 -1.506800e+01 1.117687e+01 -8.223263e+00 # HT + 180 12 7 0.0920 -1.534240e+01 1.207844e+01 -6.713621e+00 # HT + 181 13 1 -2.2897 -4.403558e+00 -1.346616e+01 -9.613074e+00 # CAT + 182 13 2 -2.3557 -5.060220e+00 -1.343664e+01 -8.376982e+00 # CAO + 183 13 3 -2.3537 -4.680611e+00 -1.432230e+01 -7.361350e+00 # CAM + 184 13 4 -2.3627 -3.644342e+00 -1.523747e+01 -7.581810e+00 # CAP + 185 13 3 -2.3537 -2.987680e+00 -1.526699e+01 -8.817903e+00 # CAM + 186 13 2 -2.3557 -3.367288e+00 -1.438133e+01 -9.833535e+00 # CAO + 187 13 5 -2.4057 -4.812992e+00 -1.251091e+01 -1.070851e+01 # CTT + 188 13 6 0.1480 -5.859628e+00 -1.273065e+01 -8.206913e+00 # HAT + 189 13 6 0.1480 -5.187179e+00 -1.429953e+01 -6.407793e+00 # HAT + 190 13 6 0.1480 -3.351501e+00 -1.592069e+01 -6.798323e+00 # HAT + 191 13 6 0.1480 -2.188271e+00 -1.597298e+01 -8.987972e+00 # HAT + 192 13 6 0.1480 -2.860720e+00 -1.440410e+01 -1.078709e+01 # HAT + 193 13 7 0.0920 -5.192471e+00 -1.159020e+01 -1.026534e+01 # HT + 194 13 7 0.0920 -3.950005e+00 -1.228352e+01 -1.133432e+01 # HT + 195 13 7 0.0920 -5.592474e+00 -1.296848e+01 -1.131772e+01 # HT + 196 14 1 -2.2897 1.813791e+00 3.337542e+00 -6.732800e-01 # CAT + 197 14 2 -2.3557 1.154851e+00 2.140895e+00 -9.796040e-01 # CAO + 198 14 3 -2.3537 3.310130e-01 2.064694e+00 -2.108978e+00 # CAM + 199 14 4 -2.3627 1.661160e-01 3.185139e+00 -2.932027e+00 # CAP + 200 14 3 -2.3537 8.250570e-01 4.381786e+00 -2.625703e+00 # CAM + 201 14 2 -2.3557 1.648894e+00 4.457987e+00 -1.496330e+00 # CAO + 202 14 5 -2.4057 2.702359e+00 3.419730e+00 5.448300e-01 # CTT + 203 14 6 0.1480 1.282057e+00 1.276552e+00 -3.446800e-01 # HAT + 204 14 6 0.1480 -1.773120e-01 1.141567e+00 -2.345285e+00 # HAT + 205 14 6 0.1480 -4.694160e-01 3.126356e+00 -3.803259e+00 # HAT + 206 14 6 0.1480 6.978500e-01 5.246130e+00 -3.260628e+00 # HAT + 207 14 6 0.1480 2.157219e+00 5.381115e+00 -1.260023e+00 # HAT + 208 14 7 0.0920 3.137146e+00 2.440404e+00 7.447830e-01 # HT + 209 14 7 0.0920 3.499731e+00 4.140949e+00 3.655510e-01 # HT + 210 14 7 0.0920 2.112529e+00 3.737249e+00 1.404703e+00 # HT + 211 15 1 -2.2897 -1.490141e+01 -1.346290e+01 -7.801144e+00 # CAT + 212 15 2 -2.3557 -1.494447e+01 -1.206668e+01 -7.894572e+00 # CAO + 213 15 3 -2.3537 -1.510236e+01 -1.145320e+01 -9.143055e+00 # CAM + 214 15 4 -2.3627 -1.521717e+01 -1.223593e+01 -1.029811e+01 # CAP + 215 15 3 -2.3537 -1.517411e+01 -1.363214e+01 -1.020468e+01 # CAM + 216 15 2 -2.3557 -1.501623e+01 -1.424563e+01 -8.956200e+00 # CAO + 217 15 5 -2.4057 -1.473112e+01 -1.412459e+01 -6.454567e+00 # CTT + 218 15 6 0.1480 -1.485590e+01 -1.146287e+01 -7.003530e+00 # HAT + 219 15 6 0.1480 -1.513558e+01 -1.037612e+01 -9.215127e+00 # HAT + 220 15 6 0.1480 -1.533897e+01 -1.176267e+01 -1.126122e+01 # HAT + 221 15 6 0.1480 -1.526268e+01 -1.423596e+01 -1.109572e+01 # HAT + 222 15 6 0.1480 -1.498301e+01 -1.532271e+01 -8.884128e+00 # HAT + 223 15 7 0.0920 -1.517400e+01 -1.349626e+01 -5.681803e+00 # HT + 224 15 7 0.0920 -1.522666e+01 -1.509541e+01 -6.460946e+00 # HT + 225 15 7 0.0920 -1.366962e+01 -1.426041e+01 -6.247539e+00 # HT + 226 16 1 -2.2897 -1.304159e+00 -2.149027e+00 -8.322736e+00 # CAT + 227 16 2 -2.3557 -3.711000e-02 -1.761204e+00 -7.870871e+00 # CAO + 228 16 3 -2.3537 6.666540e-01 -2.576093e+00 -6.976069e+00 # CAM + 229 16 4 -2.3627 1.033700e-01 -3.778805e+00 -6.533131e+00 # CAP + 230 16 3 -2.3537 -1.163679e+00 -4.166628e+00 -6.984995e+00 # CAM + 231 16 2 -2.3557 -1.867443e+00 -3.351740e+00 -7.879797e+00 # CAO + 232 16 5 -2.4057 -2.063219e+00 -1.270111e+00 -9.287844e+00 # CTT + 233 16 6 0.1480 3.974230e-01 -8.333980e-01 -8.212566e+00 # HAT + 234 16 6 0.1480 1.644091e+00 -2.276916e+00 -6.627488e+00 # HAT + 235 16 6 0.1480 6.462740e-01 -4.407434e+00 -5.842854e+00 # HAT + 236 16 6 0.1480 -1.598212e+00 -5.094436e+00 -6.643300e+00 # HAT + 237 16 6 0.1480 -2.844880e+00 -3.650918e+00 -8.228378e+00 # HAT + 238 16 7 0.0920 -1.357992e+00 -7.215660e-01 -9.912227e+00 # HT + 239 16 7 0.0920 -2.701298e+00 -1.888882e+00 -9.918778e+00 # HT + 240 16 7 0.0920 -2.679075e+00 -5.645350e-01 -8.730185e+00 # HT + 241 17 1 -2.2897 -7.611989e+00 -7.448325e+00 -1.200176e+01 # CAT + 242 17 2 -2.3557 -6.822933e+00 -8.246950e+00 -1.116535e+01 # CAO + 243 17 3 -2.3537 -5.698847e+00 -7.701741e+00 -1.053354e+01 # CAM + 244 17 4 -2.3627 -5.363817e+00 -6.357907e+00 -1.073815e+01 # CAP + 245 17 3 -2.3537 -6.152873e+00 -5.559282e+00 -1.157457e+01 # CAM + 246 17 2 -2.3557 -7.276959e+00 -6.104491e+00 -1.220637e+01 # CAO + 247 17 5 -2.4057 -8.824397e+00 -8.036372e+00 -1.268321e+01 # CTT + 248 17 6 0.1480 -7.081385e+00 -9.283622e+00 -1.100751e+01 # HAT + 249 17 6 0.1480 -5.090147e+00 -8.317823e+00 -9.888309e+00 # HAT + 250 17 6 0.1480 -4.496664e+00 -5.937317e+00 -1.025076e+01 # HAT + 251 17 6 0.1480 -5.894421e+00 -4.522610e+00 -1.173241e+01 # HAT + 252 17 6 0.1480 -7.885659e+00 -5.488409e+00 -1.285160e+01 # HAT + 253 17 7 0.0920 -9.240665e+00 -8.830581e+00 -1.206349e+01 # HT + 254 17 7 0.0920 -9.573881e+00 -7.258201e+00 -1.282751e+01 # HT + 255 17 7 0.0920 -8.535069e+00 -8.445421e+00 -1.365123e+01 # HT + 256 18 1 -2.2897 7.923460e+00 1.302445e+01 1.357670e+00 # CAT + 257 18 2 -2.3557 6.852707e+00 1.375915e+01 8.345080e-01 # CAO + 258 18 3 -2.3537 7.062252e+00 1.463533e+01 -2.371250e-01 # CAM + 259 18 4 -2.3627 8.342551e+00 1.477681e+01 -7.855940e-01 # CAP + 260 18 3 -2.3537 9.413304e+00 1.404211e+01 -2.624310e-01 # CAM + 261 18 2 -2.3557 9.203759e+00 1.316593e+01 8.092010e-01 # CAO + 262 18 5 -2.4057 7.697451e+00 1.207943e+01 2.513502e+00 # CTT + 263 18 6 0.1480 5.865048e+00 1.365001e+01 1.257612e+00 # HAT + 264 18 6 0.1480 6.236242e+00 1.520210e+01 -6.407080e-01 # HAT + 265 18 6 0.1480 8.504200e+00 1.545273e+01 -1.612282e+00 # HAT + 266 18 6 0.1480 1.040096e+01 1.415125e+01 -6.855360e-01 # HAT + 267 18 6 0.1480 1.002977e+01 1.259916e+01 1.212783e+00 # HAT + 268 18 7 0.0920 6.680698e+00 1.168893e+01 2.470753e+00 # HT + 269 18 7 0.0920 8.406167e+00 1.125356e+01 2.452180e+00 # HT + 270 18 7 0.0920 7.842109e+00 1.261265e+01 3.453100e+00 # HT + 271 19 1 -2.2897 -2.186224e+00 -1.425547e+01 -5.395257e+00 # CAT + 272 19 2 -2.3557 -3.218403e+00 -1.332156e+01 -5.245537e+00 # CAO + 273 19 3 -2.3537 -3.525908e+00 -1.244425e+01 -6.292331e+00 # CAM + 274 19 4 -2.3627 -2.801235e+00 -1.250086e+01 -7.488843e+00 # CAP + 275 19 3 -2.3537 -1.769056e+00 -1.343477e+01 -7.638563e+00 # CAM + 276 19 2 -2.3557 -1.461551e+00 -1.431207e+01 -6.591770e+00 # CAO + 277 19 5 -2.4057 -1.854558e+00 -1.520170e+01 -4.266216e+00 # CTT + 278 19 6 0.1480 -3.777437e+00 -1.327789e+01 -4.322513e+00 # HAT + 279 19 6 0.1480 -4.322161e+00 -1.172381e+01 -6.176832e+00 # HAT + 280 19 6 0.1480 -3.038453e+00 -1.182408e+01 -8.296370e+00 # HAT + 281 19 6 0.1480 -1.210022e+00 -1.347844e+01 -8.561588e+00 # HAT + 282 19 6 0.1480 -6.652980e-01 -1.503252e+01 -6.707269e+00 # HAT + 283 19 7 0.0920 -2.754968e+00 -1.540718e+01 -3.687303e+00 # HT + 284 19 7 0.0920 -1.465590e+00 -1.613414e+01 -4.675322e+00 # HT + 285 19 7 0.0920 -1.103360e+00 -1.474780e+01 -3.619859e+00 # HT + 286 20 1 -2.2897 -1.346451e+00 6.661046e+00 8.787523e+00 # CAT + 287 20 2 -2.3557 -6.521460e-01 7.709245e+00 9.403331e+00 # CAO + 288 20 3 -2.3537 5.137470e-01 8.216290e+00 8.817157e+00 # CAM + 289 20 4 -2.3627 9.853350e-01 7.675137e+00 7.615177e+00 # CAP + 290 20 3 -2.3537 2.910300e-01 6.626938e+00 6.999369e+00 # CAM + 291 20 2 -2.3557 -8.748630e-01 6.119893e+00 7.585541e+00 # CAO + 292 20 5 -2.4057 -2.603949e+00 6.114161e+00 9.419752e+00 # CTT + 293 20 6 0.1480 -1.015941e+00 8.126706e+00 1.033057e+01 # HAT + 294 20 6 0.1480 1.049354e+00 9.024901e+00 9.292209e+00 # HAT + 295 20 6 0.1480 1.884738e+00 8.066287e+00 7.162986e+00 # HAT + 296 20 6 0.1480 6.548260e-01 6.209477e+00 6.072126e+00 # HAT + 297 20 6 0.1480 -1.410470e+00 5.311282e+00 7.110489e+00 # HAT + 298 20 7 0.0920 -3.105695e+00 6.906086e+00 9.975816e+00 # HT + 299 20 7 0.0920 -3.269150e+00 5.739638e+00 8.641716e+00 # HT + 300 20 7 0.0920 -2.346023e+00 5.301427e+00 1.009875e+01 # HT + 301 21 1 -2.2897 -6.695500e-01 6.618239e+00 1.261271e+01 # CAT + 302 21 2 -2.3557 1.759880e-01 7.733820e+00 1.258937e+01 # CAO + 303 21 3 -2.3537 -3.674810e-01 9.023277e+00 1.254529e+01 # CAM + 304 21 4 -2.3627 -1.756486e+00 9.197152e+00 1.252454e+01 # CAP + 305 21 3 -2.3537 -2.602023e+00 8.081571e+00 1.254787e+01 # CAM + 306 21 2 -2.3557 -2.058556e+00 6.792114e+00 1.259196e+01 # CAO + 307 21 5 -2.4057 -8.338100e-02 5.227468e+00 1.266026e+01 # CTT + 308 21 6 0.1480 1.247506e+00 7.599688e+00 1.260538e+01 # HAT + 309 21 6 0.1480 2.847910e-01 9.883868e+00 1.252728e+01 # HAT + 310 21 6 0.1480 -2.175733e+00 1.019188e+01 1.249052e+01 # HAT + 311 21 6 0.1480 -3.673543e+00 8.215703e+00 1.253186e+01 # HAT + 312 21 6 0.1480 -2.710827e+00 5.931523e+00 1.260996e+01 # HAT + 313 21 7 0.0920 8.720660e-01 5.253034e+00 1.318426e+01 # HT + 314 21 7 0.0920 -7.678960e-01 4.561903e+00 1.318615e+01 # HT + 315 21 7 0.0920 6.941900e-02 4.862105e+00 1.164475e+01 # HT + 316 22 1 -2.2897 3.267763e+00 -7.412651e+00 -5.063502e+00 # CAT + 317 22 2 -2.3557 4.097818e+00 -7.104204e+00 -3.979127e+00 # CAO + 318 22 3 -2.3537 5.248325e+00 -6.331161e+00 -4.175947e+00 # CAM + 319 22 4 -2.3627 5.568777e+00 -5.866566e+00 -5.457142e+00 # CAP + 320 22 3 -2.3537 4.738722e+00 -6.175013e+00 -6.541517e+00 # CAM + 321 22 2 -2.3557 3.588215e+00 -6.948055e+00 -6.344697e+00 # CAO + 322 22 5 -2.4057 2.026859e+00 -8.246432e+00 -4.851217e+00 # CTT + 323 22 6 0.1480 3.850612e+00 -7.462606e+00 -2.990776e+00 # HAT + 324 22 6 0.1480 5.888653e+00 -6.093216e+00 -3.339430e+00 # HAT + 325 22 6 0.1480 6.456312e+00 -5.270218e+00 -5.608975e+00 # HAT + 326 22 6 0.1480 4.985929e+00 -5.816610e+00 -7.529868e+00 # HAT + 327 22 6 0.1480 2.947887e+00 -7.186000e+00 -7.181215e+00 # HAT + 328 22 7 0.0920 1.642767e+00 -8.077600e+00 -3.845200e+00 # HT + 329 22 7 0.0920 1.268763e+00 -7.963000e+00 -5.581325e+00 # HT + 330 22 7 0.0920 2.272021e+00 -9.301421e+00 -4.973670e+00 # HT + 331 23 1 -2.2897 -1.396646e+01 1.398547e+01 -1.488841e+01 # CAT + 332 23 2 -2.3557 -1.260950e+01 1.432984e+01 -1.488085e+01 # CAO + 333 23 3 -2.3537 -1.163478e+01 1.333847e+01 -1.504552e+01 # CAM + 334 23 4 -2.3627 -1.201703e+01 1.200272e+01 -1.521775e+01 # CAP + 335 23 3 -2.3537 -1.337400e+01 1.165835e+01 -1.522532e+01 # CAM + 336 23 2 -2.3557 -1.434871e+01 1.264972e+01 -1.506065e+01 # CAO + 337 23 5 -2.4057 -1.501776e+01 1.505473e+01 -1.471081e+01 # CTT + 338 23 6 0.1480 -1.231462e+01 1.536028e+01 -1.474798e+01 # HAT + 339 23 6 0.1480 -1.058798e+01 1.360413e+01 -1.503968e+01 # HAT + 340 23 6 0.1480 -1.126511e+01 1.123795e+01 -1.534478e+01 # HAT + 341 23 6 0.1480 -1.366887e+01 1.062792e+01 -1.535819e+01 # HAT + 342 23 6 0.1480 -1.539551e+01 1.238406e+01 -1.506649e+01 # HAT + 343 23 7 0.0920 -1.464775e+01 1.599878e+01 -1.511078e+01 # HT + 344 23 7 0.0920 -1.592418e+01 1.476572e+01 -1.524274e+01 # HT + 345 23 7 0.0920 -1.524129e+01 1.517266e+01 -1.365051e+01 # HT + 346 24 1 -2.2897 7.073328e+00 3.274310e-01 1.124904e+01 # CAT + 347 24 2 -2.3557 6.704396e+00 -8.240710e-01 1.054339e+01 # CAO + 348 24 3 -2.3537 7.426782e+00 -2.011111e+00 1.071397e+01 # CAM + 349 24 4 -2.3627 8.518099e+00 -2.046648e+00 1.159019e+01 # CAP + 350 24 3 -2.3537 8.887030e+00 -8.951470e-01 1.229584e+01 # CAM + 351 24 2 -2.3557 8.164646e+00 2.918920e-01 1.212526e+01 # CAO + 352 24 5 -2.4057 6.294184e+00 1.607737e+00 1.106506e+01 # CTT + 353 24 6 0.1480 5.862523e+00 -7.966560e-01 9.867451e+00 # HAT + 354 24 6 0.1480 7.142177e+00 -2.899412e+00 1.016962e+01 # HAT + 355 24 6 0.1480 9.075368e+00 -2.962365e+00 1.172178e+01 # HAT + 356 24 6 0.1480 9.728904e+00 -9.225620e-01 1.297178e+01 # HAT + 357 24 6 0.1480 8.449250e+00 1.180194e+00 1.266961e+01 # HAT + 358 24 7 0.0920 5.257627e+00 1.371496e+00 1.082456e+01 # HT + 359 24 7 0.0920 6.329323e+00 2.190517e+00 1.198551e+01 # HT + 360 24 7 0.0920 6.732373e+00 2.186707e+00 1.025211e+01 # HT + 361 25 1 -2.2897 1.404970e+01 9.282252e+00 -6.988980e-01 # CAT + 362 25 2 -2.3557 1.397606e+01 8.699221e+00 5.717920e-01 # CAO + 363 25 3 -2.3537 1.297396e+01 9.094110e+00 1.466140e+00 # CAM + 364 25 4 -2.3627 1.204550e+01 1.007203e+01 1.089798e+00 # CAP + 365 25 3 -2.3537 1.211914e+01 1.065506e+01 -1.808920e-01 # CAM + 366 25 2 -2.3557 1.312124e+01 1.026017e+01 -1.075239e+00 # CAO + 367 25 5 -2.4057 1.513054e+01 8.856337e+00 -1.663516e+00 # CTT + 368 25 6 0.1480 1.469230e+01 7.944826e+00 8.621120e-01 # HAT + 369 25 6 0.1480 1.291715e+01 8.644343e+00 2.446386e+00 # HAT + 370 25 6 0.1480 1.127245e+01 1.037666e+01 1.779723e+00 # HAT + 371 25 6 0.1480 1.140290e+01 1.140946e+01 -4.712120e-01 # HAT + 372 25 6 0.1480 1.317805e+01 1.070994e+01 -2.055486e+00 # HAT + 373 25 7 0.0920 1.539497e+01 7.815443e+00 -1.477193e+00 # HT + 374 25 7 0.0920 1.476761e+01 8.961046e+00 -2.685972e+00 # HT + 375 25 7 0.0920 1.601035e+01 9.484634e+00 -1.524685e+00 # HT + 376 26 1 -2.2897 3.982353e+00 5.958042e+00 1.417544e+01 # CAT + 377 26 2 -2.3557 3.685958e+00 6.519328e+00 1.292760e+01 # CAO + 378 26 3 -2.3537 4.184851e+00 7.783769e+00 1.259249e+01 # CAM + 379 26 4 -2.3627 4.980137e+00 8.486925e+00 1.350523e+01 # CAP + 380 26 3 -2.3537 5.276532e+00 7.925639e+00 1.475308e+01 # CAM + 381 26 2 -2.3557 4.777639e+00 6.661198e+00 1.508818e+01 # CAO + 382 26 5 -2.4057 3.444262e+00 4.594252e+00 1.453687e+01 # CTT + 383 26 6 0.1480 3.072452e+00 5.976894e+00 1.222349e+01 # HAT + 384 26 6 0.1480 3.956204e+00 8.216761e+00 1.162987e+01 # HAT + 385 26 6 0.1480 5.364998e+00 9.462351e+00 1.324672e+01 # HAT + 386 26 6 0.1480 5.890039e+00 8.468074e+00 1.545719e+01 # HAT + 387 26 6 0.1480 5.006286e+00 6.228207e+00 1.605080e+01 # HAT + 388 26 7 0.0920 3.334621e+00 3.995093e+00 1.363294e+01 # HT + 389 26 7 0.0920 4.135821e+00 4.099214e+00 1.521862e+01 # HT + 390 26 7 0.0920 2.473367e+00 4.702592e+00 1.502033e+01 # HT + 391 27 1 -2.2897 -8.156929e+00 -6.727910e-01 1.041336e+01 # CAT + 392 27 2 -2.3557 -7.256069e+00 -1.681662e+00 1.005193e+01 # CAO + 393 27 3 -2.3537 -5.889993e+00 -1.394764e+00 9.944572e+00 # CAM + 394 27 4 -2.3627 -5.424776e+00 -9.899400e-02 1.019865e+01 # CAP + 395 27 3 -2.3537 -6.325636e+00 9.098770e-01 1.056008e+01 # CAM + 396 27 2 -2.3557 -7.691711e+00 6.229790e-01 1.066743e+01 # CAO + 397 27 5 -2.4057 -9.630339e+00 -9.822310e-01 1.052914e+01 # CTT + 398 27 6 0.1480 -7.614950e+00 -2.681256e+00 9.855926e+00 # HAT + 399 27 6 0.1480 -5.195044e+00 -2.173036e+00 9.665756e+00 # HAT + 400 27 6 0.1480 -4.370945e+00 1.223280e-01 1.011583e+01 # HAT + 401 27 6 0.1480 -5.966754e+00 1.909471e+00 1.075608e+01 # HAT + 402 27 6 0.1480 -8.386660e+00 1.401251e+00 1.094625e+01 # HAT + 403 27 7 0.0920 -9.761346e+00 -2.022664e+00 1.082653e+01 # HT + 404 27 7 0.0920 -1.008107e+01 -3.312560e-01 1.127826e+01 # HT + 405 27 7 0.0920 -1.011370e+01 -8.164640e-01 9.566345e+00 # HT + 406 28 1 -2.2897 1.090031e+01 5.485730e-01 -1.378836e+00 # CAT + 407 28 2 -2.3557 1.165724e+01 5.792750e-01 -2.015000e-01 # CAO + 408 28 3 -2.3537 1.120518e+01 1.312097e+00 9.024110e-01 # CAM + 409 28 4 -2.3627 9.996198e+00 2.014216e+00 8.289840e-01 # CAP + 410 28 3 -2.3537 9.239272e+00 1.983514e+00 -3.483520e-01 # CAM + 411 28 2 -2.3557 9.691327e+00 1.250693e+00 -1.452262e+00 # CAO + 412 28 5 -2.4057 1.138788e+01 -2.418270e-01 -2.569483e+00 # CTT + 413 28 6 0.1480 1.258988e+01 3.764000e-02 -1.448570e-01 # HAT + 414 28 6 0.1480 1.178909e+01 1.335781e+00 1.810641e+00 # HAT + 415 28 6 0.1480 9.647468e+00 2.579535e+00 1.680573e+00 # HAT + 416 28 6 0.1480 8.306628e+00 2.525149e+00 -4.049940e-01 # HAT + 417 28 6 0.1480 9.107413e+00 1.227009e+00 -2.360493e+00 # HAT + 418 28 7 0.0920 1.197590e+01 -1.092643e+00 -2.225321e+00 # HT + 419 28 7 0.0920 1.053310e+01 -5.998800e-01 -3.143272e+00 # HT + 420 28 7 0.0920 1.200711e+01 3.956780e-01 -3.200549e+00 # HT + 421 29 1 -2.2897 1.363202e+01 -6.775318e+00 -1.215244e+01 # CAT + 422 29 2 -2.3557 1.403126e+01 -7.995461e+00 -1.271088e+01 # CAO + 423 29 3 -2.3537 1.331979e+01 -9.165234e+00 -1.241857e+01 # CAM + 424 29 4 -2.3627 1.220908e+01 -9.114862e+00 -1.156781e+01 # CAP + 425 29 3 -2.3537 1.180984e+01 -7.894719e+00 -1.100937e+01 # CAM + 426 29 2 -2.3557 1.252130e+01 -6.724947e+00 -1.130169e+01 # CAO + 427 29 5 -2.4057 1.439938e+01 -5.513635e+00 -1.246773e+01 # CTT + 428 29 6 0.1480 1.488809e+01 -8.034319e+00 -1.336718e+01 # HAT + 429 29 6 0.1480 1.362778e+01 -1.010649e+01 -1.284936e+01 # HAT + 430 29 6 0.1480 1.166024e+01 -1.001726e+01 -1.134231e+01 # HAT + 431 29 6 0.1480 1.095300e+01 -7.855862e+00 -1.035308e+01 # HAT + 432 29 6 0.1480 1.221331e+01 -5.783694e+00 -1.087089e+01 # HAT + 433 29 7 0.0920 1.483271e+01 -5.590916e+00 -1.346490e+01 # HT + 434 29 7 0.0920 1.372454e+01 -4.658468e+00 -1.243067e+01 # HT + 435 29 7 0.0920 1.519561e+01 -5.379476e+00 -1.173552e+01 # HT + 436 30 1 -2.2897 1.311201e+01 -4.467822e+00 7.465110e+00 # CAT + 437 30 2 -2.3557 1.442032e+01 -4.250114e+00 7.016857e+00 # CAO + 438 30 3 -2.3537 1.493802e+01 -2.950089e+00 6.972985e+00 # CAM + 439 30 4 -2.3627 1.414741e+01 -1.867773e+00 7.377365e+00 # CAP + 440 30 3 -2.3537 1.283910e+01 -2.085480e+00 7.825617e+00 # CAM + 441 30 2 -2.3557 1.232140e+01 -3.385504e+00 7.869490e+00 # CAO + 442 30 5 -2.4057 1.255364e+01 -5.869991e+00 7.512429e+00 # CTT + 443 30 6 0.1480 1.503022e+01 -5.085044e+00 6.704907e+00 # HAT + 444 30 6 0.1480 1.594729e+01 -2.782143e+00 6.627190e+00 # HAT + 445 30 6 0.1480 1.454678e+01 -8.648960e-01 7.343520e+00 # HAT + 446 30 6 0.1480 1.222920e+01 -1.250549e+00 8.137568e+00 # HAT + 447 30 6 0.1480 1.131213e+01 -3.553450e+00 8.215285e+00 # HAT + 448 30 7 0.0920 1.336279e+01 -6.577996e+00 7.691616e+00 # HT + 449 30 7 0.0920 1.182236e+01 -5.943447e+00 8.317375e+00 # HT + 450 30 7 0.0920 1.207213e+01 -6.102132e+00 6.562503e+00 # HT + 451 31 1 -2.2897 -6.823581e+00 1.490997e+01 -8.926240e+00 # CAT + 452 31 2 -2.3557 -7.713620e+00 1.544262e+01 -7.985965e+00 # CAO + 453 31 3 -2.3537 -7.390246e+00 1.541864e+01 -6.624034e+00 # CAM + 454 31 4 -2.3627 -6.176835e+00 1.486200e+01 -6.202379e+00 # CAP + 455 31 3 -2.3537 -5.286797e+00 1.432935e+01 -7.142653e+00 # CAM + 456 31 2 -2.3557 -5.610169e+00 1.435334e+01 -8.504583e+00 # CAO + 457 31 5 -2.4057 -7.172362e+00 1.493584e+01 -1.039518e+01 # CTT + 458 31 6 0.1480 -8.649680e+00 1.587202e+01 -8.311242e+00 # HAT + 459 31 6 0.1480 -8.076848e+00 1.582954e+01 -5.898680e+00 # HAT + 460 31 6 0.1480 -5.927376e+00 1.484350e+01 -5.151746e+00 # HAT + 461 31 6 0.1480 -4.350736e+00 1.389995e+01 -6.817375e+00 # HAT + 462 31 6 0.1480 -4.923568e+00 1.394244e+01 -9.229938e+00 # HAT + 463 31 7 0.0920 -7.801895e+00 1.580069e+01 -1.060450e+01 # HT + 464 31 7 0.0920 -6.258144e+00 1.500125e+01 -1.098512e+01 # HT + 465 31 7 0.0920 -7.709173e+00 1.402426e+01 -1.065779e+01 # HT + 466 32 1 -2.2897 1.411995e+01 1.456169e+01 1.351718e+01 # CAT + 467 32 2 -2.3557 1.297633e+01 1.522716e+01 1.305969e+01 # CAO + 468 32 3 -2.3537 1.266342e+01 1.522396e+01 1.169511e+01 # CAM + 469 32 4 -2.3627 1.349413e+01 1.455529e+01 1.078802e+01 # CAP + 470 32 3 -2.3537 1.463775e+01 1.388982e+01 1.124551e+01 # CAM + 471 32 2 -2.3557 1.495065e+01 1.389302e+01 1.261009e+01 # CAO + 472 32 5 -2.4057 1.445745e+01 1.456514e+01 1.498898e+01 # CTT + 473 32 6 0.1480 1.233550e+01 1.574299e+01 1.375944e+01 # HAT + 474 32 6 0.1480 1.178121e+01 1.573732e+01 1.134219e+01 # HAT + 475 32 6 0.1480 1.325274e+01 1.455282e+01 9.735345e+00 # HAT + 476 32 6 0.1480 1.527858e+01 1.337399e+01 1.054575e+01 # HAT + 477 32 6 0.1480 1.583287e+01 1.337966e+01 1.296301e+01 # HAT + 478 32 7 0.0920 1.353899e+01 1.462655e+01 1.557274e+01 # HT + 479 32 7 0.0920 1.498797e+01 1.364741e+01 1.524277e+01 # HT + 480 32 7 0.0920 1.508934e+01 1.542396e+01 1.521536e+01 # HT + 481 33 1 -2.2897 3.215304e+00 1.411064e+01 -1.236815e+01 # CAT + 482 33 2 -2.3557 3.329978e+00 1.277388e+01 -1.276805e+01 # CAO + 483 33 3 -2.3537 4.588659e+00 1.216269e+01 -1.281470e+01 # CAM + 484 33 4 -2.3627 5.732666e+00 1.288827e+01 -1.246145e+01 # CAP + 485 33 3 -2.3537 5.617992e+00 1.422503e+01 -1.206155e+01 # CAM + 486 33 2 -2.3557 4.359312e+00 1.483621e+01 -1.201490e+01 # CAO + 487 33 5 -2.4057 1.857727e+00 1.476984e+01 -1.231784e+01 # CTT + 488 33 6 0.1480 2.447459e+00 1.221415e+01 -1.304056e+01 # HAT + 489 33 6 0.1480 4.677122e+00 1.113148e+01 -1.312319e+01 # HAT + 490 33 6 0.1480 6.703648e+00 1.241678e+01 -1.249743e+01 # HAT + 491 33 6 0.1480 6.500512e+00 1.478476e+01 -1.178904e+01 # HAT + 492 33 6 0.1480 4.270849e+00 1.586743e+01 -1.170641e+01 # HAT + 493 33 7 0.0920 1.097783e+00 1.402117e+01 -1.209406e+01 # HT + 494 33 7 0.0920 1.853225e+00 1.553475e+01 -1.154131e+01 # HT + 495 33 7 0.0920 1.640808e+00 1.523013e+01 -1.328178e+01 # HT + 496 34 1 -2.2897 3.000548e+00 1.515891e+01 2.865667e+00 # CAT + 497 34 2 -2.3557 2.835921e+00 1.496898e+01 1.488415e+00 # CAO + 498 34 3 -2.3537 1.554469e+00 1.500150e+01 9.255440e-01 # CAM + 499 34 4 -2.3627 4.376440e-01 1.522395e+01 1.739926e+00 # CAP + 500 34 3 -2.3537 6.022710e-01 1.541388e+01 3.117178e+00 # CAM + 501 34 2 -2.3557 1.883722e+00 1.538136e+01 3.680049e+00 # CAO + 502 34 5 -2.4057 4.382685e+00 1.512384e+01 3.472763e+00 # CTT + 503 34 6 0.1480 3.697471e+00 1.479738e+01 8.601770e-01 # HAT + 504 34 6 0.1480 1.427471e+00 1.485498e+01 -1.369080e-01 # HAT + 505 34 6 0.1480 -5.509050e-01 1.524903e+01 1.305711e+00 # HAT + 506 34 6 0.1480 -2.592810e-01 1.558548e+01 3.745416e+00 # HAT + 507 34 6 0.1480 2.010720e+00 1.552788e+01 4.742501e+00 # HAT + 508 34 7 0.0920 5.111052e+00 1.547018e+01 2.739529e+00 # HT + 509 34 7 0.0920 4.412221e+00 1.577283e+01 4.348000e+00 # HT + 510 34 7 0.0920 4.623902e+00 1.410316e+01 3.769617e+00 # HT + 511 35 1 -2.2897 -8.172544e+00 -1.299712e+01 -3.742319e+00 # CAT + 512 35 2 -2.3557 -8.933558e+00 -1.351687e+01 -4.796228e+00 # CAO + 513 35 3 -2.3537 -8.454042e+00 -1.460443e+01 -5.536013e+00 # CAM + 514 35 4 -2.3627 -7.213514e+00 -1.517224e+01 -5.221888e+00 # CAP + 515 35 3 -2.3537 -6.452500e+00 -1.465250e+01 -4.167979e+00 # CAM + 516 35 2 -2.3557 -6.932015e+00 -1.356494e+01 -3.428195e+00 # CAO + 517 35 5 -2.4057 -8.689735e+00 -1.182411e+01 -2.944409e+00 # CTT + 518 35 6 0.1480 -9.890537e+00 -1.307884e+01 -5.038553e+00 # HAT + 519 35 6 0.1480 -9.041110e+00 -1.500537e+01 -6.349028e+00 # HAT + 520 35 6 0.1480 -6.843602e+00 -1.601121e+01 -5.792579e+00 # HAT + 521 35 6 0.1480 -5.495520e+00 -1.509052e+01 -3.925655e+00 # HAT + 522 35 6 0.1480 -6.344947e+00 -1.316399e+01 -2.615180e+00 # HAT + 523 35 7 0.0920 -9.779371e+00 -1.184717e+01 -2.928226e+00 # HT + 524 35 7 0.0920 -8.310411e+00 -1.188245e+01 -1.924208e+00 # HT + 525 35 7 0.0920 -8.353290e+00 -1.089477e+01 -3.403999e+00 # HT + 526 36 1 -2.2897 9.752079e+00 1.395551e+01 1.150840e+01 # CAT + 527 36 2 -2.3557 1.053444e+01 1.379872e+01 1.265876e+01 # CAO + 528 36 3 -2.3537 1.008963e+01 1.431168e+01 1.388310e+01 # CAM + 529 36 4 -2.3627 8.862450e+00 1.498143e+01 1.395708e+01 # CAP + 530 36 3 -2.3537 8.080087e+00 1.513822e+01 1.280672e+01 # CAM + 531 36 2 -2.3557 8.524902e+00 1.462526e+01 1.158238e+01 # CAO + 532 36 5 -2.4057 1.023184e+01 1.340225e+01 1.018786e+01 # CTT + 533 36 6 0.1480 1.148112e+01 1.328206e+01 1.260168e+01 # HAT + 534 36 6 0.1480 1.069316e+01 1.419073e+01 1.477052e+01 # HAT + 535 36 6 0.1480 8.519306e+00 1.537714e+01 1.490157e+01 # HAT + 536 36 6 0.1480 7.133407e+00 1.565488e+01 1.286380e+01 # HAT + 537 36 6 0.1480 7.921365e+00 1.474621e+01 1.069496e+01 # HAT + 538 36 7 0.0920 1.084817e+01 1.252085e+01 1.036500e+01 # HT + 539 36 7 0.0920 9.373337e+00 1.312746e+01 9.575030e+00 # HT + 540 36 7 0.0920 1.082084e+01 1.415850e+01 9.668949e+00 # HT + 541 37 1 -2.2897 6.562359e+00 -9.208247e+00 -1.006677e+01 # CAT + 542 37 2 -2.3557 6.568936e+00 -1.026614e+01 -1.098374e+01 # CAO + 543 37 3 -2.3537 5.360046e+00 -1.078344e+01 -1.146435e+01 # CAM + 544 37 4 -2.3627 4.144580e+00 -1.024286e+01 -1.102799e+01 # CAP + 545 37 3 -2.3537 4.138003e+00 -9.184968e+00 -1.011102e+01 # CAM + 546 37 2 -2.3557 5.346892e+00 -8.667663e+00 -9.630414e+00 # CAO + 547 37 5 -2.4057 7.866232e+00 -8.650297e+00 -9.548406e+00 # CTT + 548 37 6 0.1480 7.506581e+00 -1.068316e+01 -1.132036e+01 # HAT + 549 37 6 0.1480 5.365120e+00 -1.159953e+01 -1.217172e+01 # HAT + 550 37 6 0.1480 3.212008e+00 -1.064192e+01 -1.139874e+01 # HAT + 551 37 6 0.1480 3.200357e+00 -8.767946e+00 -9.774400e+00 # HAT + 552 37 6 0.1480 5.341818e+00 -7.851577e+00 -8.923040e+00 # HAT + 553 37 7 0.0920 8.639165e+00 -8.765964e+00 -1.030821e+01 # HT + 554 37 7 0.0920 7.742290e+00 -7.592822e+00 -9.314982e+00 # HT + 555 37 7 0.0920 8.159786e+00 -9.188772e+00 -8.647312e+00 # HT + 556 38 1 -2.2897 -4.019183e+00 1.916059e+00 -7.112550e-01 # CAT + 557 38 2 -2.3557 -4.483269e+00 1.194991e+00 3.954000e-01 # CAO + 558 38 3 -2.3537 -5.706562e+00 1.531552e+00 9.872470e-01 # CAM + 559 38 4 -2.3627 -6.465768e+00 2.589180e+00 4.724390e-01 # CAP + 560 38 3 -2.3537 -6.001682e+00 3.310248e+00 -6.342160e-01 # CAM + 561 38 2 -2.3557 -4.778390e+00 2.973688e+00 -1.226063e+00 # CAO + 562 38 5 -2.4057 -2.699775e+00 1.553054e+00 -1.349604e+00 # CTT + 563 38 6 0.1480 -3.897596e+00 3.791060e-01 7.925370e-01 # HAT + 564 38 6 0.1480 -6.064571e+00 9.753000e-01 1.840952e+00 # HAT + 565 38 6 0.1480 -7.409451e+00 2.848813e+00 9.290060e-01 # HAT + 566 38 6 0.1480 -6.587355e+00 4.126134e+00 -1.031354e+00 # HAT + 567 38 6 0.1480 -4.420381e+00 3.529940e+00 -2.079768e+00 # HAT + 568 38 7 0.0920 -2.515446e+00 4.862790e-01 -1.222658e+00 # HT + 569 38 7 0.0920 -2.732039e+00 1.791689e+00 -2.412672e+00 # HT + 570 38 7 0.0920 -1.898066e+00 2.118784e+00 -8.749340e-01 # HT + 571 39 1 -2.2897 -1.255099e+01 -1.432022e+01 1.295543e+01 # CAT + 572 39 2 -2.3557 -1.207889e+01 -1.486004e+01 1.415781e+01 # CAO + 573 39 3 -2.3537 -1.070272e+01 -1.490979e+01 1.441019e+01 # CAM + 574 39 4 -2.3627 -9.798659e+00 -1.441972e+01 1.346019e+01 # CAP + 575 39 3 -2.3537 -1.027076e+01 -1.387990e+01 1.225781e+01 # CAM + 576 39 2 -2.3557 -1.164692e+01 -1.383015e+01 1.200543e+01 # CAO + 577 39 5 -2.4057 -1.403528e+01 -1.426656e+01 1.268322e+01 # CTT + 578 39 6 0.1480 -1.277631e+01 -1.523809e+01 1.489067e+01 # HAT + 579 39 6 0.1480 -1.033853e+01 -1.532622e+01 1.533774e+01 # HAT + 580 39 6 0.1480 -8.737046e+00 -1.445810e+01 1.365488e+01 # HAT + 581 39 6 0.1480 -9.573338e+00 -1.350185e+01 1.152495e+01 # HAT + 582 39 6 0.1480 -1.201112e+01 -1.341372e+01 1.107788e+01 # HAT + 583 39 7 0.0920 -1.457458e+01 -1.416682e+01 1.362519e+01 # HT + 584 39 7 0.0920 -1.425755e+01 -1.341097e+01 1.204553e+01 # HT + 585 39 7 0.0920 -1.434667e+01 -1.518312e+01 1.218216e+01 # HT + 586 40 1 -2.2897 -1.288795e+01 -5.477285e+00 -2.280075e+00 # CAT + 587 40 2 -2.3557 -1.196205e+01 -5.955224e+00 -3.215111e+00 # CAO + 588 40 3 -2.3537 -1.236716e+01 -6.864406e+00 -4.199627e+00 # CAM + 589 40 4 -2.3627 -1.369817e+01 -7.295648e+00 -4.249108e+00 # CAP + 590 40 3 -2.3537 -1.462407e+01 -6.817709e+00 -3.314072e+00 # CAM + 591 40 2 -2.3557 -1.421895e+01 -5.908527e+00 -2.329555e+00 # CAO + 592 40 5 -2.4057 -1.245100e+01 -4.496668e+00 -1.218204e+00 # CTT + 593 40 6 0.1480 -1.093527e+01 -5.622551e+00 -3.176941e+00 # HAT + 594 40 6 0.1480 -1.165290e+01 -7.233102e+00 -4.920941e+00 # HAT + 595 40 6 0.1480 -1.401069e+01 -7.997017e+00 -5.008592e+00 # HAT + 596 40 6 0.1480 -1.565084e+01 -7.150382e+00 -3.352242e+00 # HAT + 597 40 6 0.1480 -1.493322e+01 -5.539831e+00 -1.608242e+00 # HAT + 598 40 7 0.0920 -1.163241e+01 -3.886974e+00 -1.600679e+00 # HT + 599 40 7 0.0920 -1.328879e+01 -3.852702e+00 -9.507580e-01 # HT + 600 40 7 0.0920 -1.211595e+01 -5.041457e+00 -3.355690e-01 # HT + 601 41 1 -2.2897 -1.047485e+01 2.136872e+00 -1.505524e+01 # CAT + 602 41 2 -2.3557 -1.086108e+01 8.189820e-01 -1.532726e+01 # CAO + 603 41 3 -2.3537 -1.221469e+01 5.086590e-01 -1.550455e+01 # CAM + 604 41 4 -2.3627 -1.318208e+01 1.516226e+00 -1.540982e+01 # CAP + 605 41 3 -2.3537 -1.279585e+01 2.834115e+00 -1.513780e+01 # CAM + 606 41 2 -2.3557 -1.144224e+01 3.144439e+00 -1.496051e+01 # CAO + 607 41 5 -2.4057 -9.014887e+00 2.471578e+00 -1.486401e+01 # CTT + 608 41 6 0.1480 -1.011481e+01 4.171700e-02 -1.540034e+01 # HAT + 609 41 6 0.1480 -1.251264e+01 -5.079990e-01 -1.571440e+01 # HAT + 610 41 6 0.1480 -1.422630e+01 1.276834e+00 -1.554659e+01 # HAT + 611 41 6 0.1480 -1.354212e+01 3.611381e+00 -1.506472e+01 # HAT + 612 41 6 0.1480 -1.114429e+01 4.161096e+00 -1.475066e+01 # HAT + 613 41 7 0.0920 -8.404664e+00 1.789605e+00 -1.545616e+01 # HT + 614 41 7 0.0920 -8.831185e+00 3.496289e+00 -1.518700e+01 # HT + 615 41 7 0.0920 -8.753430e+00 2.370791e+00 -1.381065e+01 # HT + 616 42 1 -2.2897 -1.318090e+01 7.763980e+00 -1.044097e+01 # CAT + 617 42 2 -2.3557 -1.250450e+01 8.983816e+00 -1.056132e+01 # CAO + 618 42 3 -2.3537 -1.111011e+01 9.001788e+00 -1.068521e+01 # CAM + 619 42 4 -2.3627 -1.039212e+01 7.799925e+00 -1.068875e+01 # CAP + 620 42 3 -2.3537 -1.106852e+01 6.580089e+00 -1.056841e+01 # CAM + 621 42 2 -2.3557 -1.246291e+01 6.562116e+00 -1.044452e+01 # CAO + 622 42 5 -2.4057 -1.468485e+01 7.744595e+00 -1.030735e+01 # CTT + 623 42 6 0.1480 -1.305838e+01 9.910968e+00 -1.055858e+01 # HAT + 624 42 6 0.1480 -1.058831e+01 9.942805e+00 -1.077804e+01 # HAT + 625 42 6 0.1480 -9.316443e+00 7.813790e+00 -1.078433e+01 # HAT + 626 42 6 0.1480 -1.051464e+01 5.652937e+00 -1.057115e+01 # HAT + 627 42 6 0.1480 -1.298470e+01 5.621100e+00 -1.035168e+01 # HAT + 628 42 7 0.0920 -1.510759e+01 8.603158e+00 -1.082914e+01 # HT + 629 42 7 0.0920 -1.507707e+01 6.825840e+00 -1.074342e+01 # HT + 630 42 7 0.0920 -1.495707e+01 7.790774e+00 -9.252900e+00 # HT + 631 43 1 -2.2897 1.392383e+00 -3.646782e+00 -9.449799e+00 # CAT + 632 43 2 -2.3557 1.455034e+00 -4.722187e+00 -8.555607e+00 # CAO + 633 43 3 -2.3537 3.450150e-01 -5.558685e+00 -8.387891e+00 # CAM + 634 43 4 -2.3627 -8.276550e-01 -5.319778e+00 -9.114367e+00 # CAP + 635 43 3 -2.3537 -8.903060e-01 -4.244373e+00 -1.000856e+01 # CAM + 636 43 2 -2.3557 2.197120e-01 -3.407875e+00 -1.017628e+01 # CAO + 637 43 5 -2.4057 2.589618e+00 -2.744559e+00 -9.630692e+00 # CTT + 638 43 6 0.1480 2.359665e+00 -4.906487e+00 -7.995182e+00 # HAT + 639 43 6 0.1480 3.933460e-01 -6.388283e+00 -7.698086e+00 # HAT + 640 43 6 0.1480 -1.683956e+00 -5.965077e+00 -8.984987e+00 # HAT + 641 43 6 0.1480 -1.794938e+00 -4.060074e+00 -1.056898e+01 # HAT + 642 43 6 0.1480 1.713810e-01 -2.578277e+00 -1.086608e+01 # HAT + 643 43 7 0.0920 3.503212e+00 -3.313048e+00 -9.456719e+00 # HT + 644 43 7 0.0920 2.596593e+00 -2.348457e+00 -1.064615e+01 # HT + 645 43 7 0.0920 2.534506e+00 -1.919975e+00 -8.919972e+00 # HT + 646 44 1 -2.2897 1.212087e+01 1.338823e+01 -1.297049e+01 # CAT + 647 44 2 -2.3557 1.181938e+01 1.346860e+01 -1.433527e+01 # CAO + 648 44 3 -2.3537 1.205557e+01 1.236992e+01 -1.517021e+01 # CAM + 649 44 4 -2.3627 1.259324e+01 1.119087e+01 -1.464036e+01 # CAP + 650 44 3 -2.3537 1.289474e+01 1.111050e+01 -1.327557e+01 # CAM + 651 44 2 -2.3557 1.265855e+01 1.220918e+01 -1.244064e+01 # CAO + 652 44 5 -2.4057 1.186613e+01 1.457323e+01 -1.206995e+01 # CTT + 653 44 6 0.1480 1.140460e+01 1.437815e+01 -1.474401e+01 # HAT + 654 44 6 0.1480 1.182299e+01 1.243192e+01 -1.622305e+01 # HAT + 655 44 6 0.1480 1.277544e+01 1.034332e+01 -1.528445e+01 # HAT + 656 44 6 0.1480 1.330951e+01 1.020094e+01 -1.286683e+01 # HAT + 657 44 6 0.1480 1.289113e+01 1.214717e+01 -1.138780e+01 # HAT + 658 44 7 0.0920 1.102267e+01 1.514718e+01 -1.245369e+01 # HT + 659 44 7 0.0920 1.163854e+01 1.422287e+01 -1.106319e+01 # HT + 660 44 7 0.0920 1.275302e+01 1.520627e+01 -1.204197e+01 # HT + 661 45 1 -2.2897 7.711795e+00 -2.613003e+00 -1.408413e+01 # CAT + 662 45 2 -2.3557 7.279556e+00 -1.455632e+00 -1.474266e+01 # CAO + 663 45 3 -2.3537 6.088643e+00 -8.315960e-01 -1.435239e+01 # CAM + 664 45 4 -2.3627 5.329970e+00 -1.364931e+00 -1.330360e+01 # CAP + 665 45 3 -2.3537 5.762210e+00 -2.522303e+00 -1.264507e+01 # CAM + 666 45 2 -2.3557 6.953122e+00 -3.146339e+00 -1.303533e+01 # CAO + 667 45 5 -2.4057 8.996279e+00 -3.286071e+00 -1.450506e+01 # CTT + 668 45 6 0.1480 7.864817e+00 -1.044202e+00 -1.555173e+01 # HAT + 669 45 6 0.1480 5.755201e+00 6.123400e-02 -1.486040e+01 # HAT + 670 45 6 0.1480 4.411266e+00 -8.835320e-01 -1.300254e+01 # HAT + 671 45 6 0.1480 5.176947e+00 -2.933733e+00 -1.183600e+01 # HAT + 672 45 6 0.1480 7.286563e+00 -4.039169e+00 -1.252733e+01 # HAT + 673 45 7 0.0920 9.686659e+00 -2.539419e+00 -1.489747e+01 # HT + 674 45 7 0.0920 9.447085e+00 -3.780252e+00 -1.364444e+01 # HT + 675 45 7 0.0920 8.783621e+00 -4.025087e+00 -1.527754e+01 # HT + 676 46 1 -2.2897 4.820759e+00 -1.500242e+01 7.600837e+00 # CAT + 677 46 2 -2.3557 4.647658e+00 -1.514626e+01 6.219047e+00 # CAO + 678 46 3 -2.3537 5.751327e+00 -1.505734e+01 5.362305e+00 # CAM + 679 46 4 -2.3627 7.028096e+00 -1.482456e+01 5.887353e+00 # CAP + 680 46 3 -2.3537 7.201197e+00 -1.468071e+01 7.269143e+00 # CAM + 681 46 2 -2.3557 6.097529e+00 -1.476965e+01 8.125885e+00 # CAO + 682 46 5 -2.4057 3.630374e+00 -1.509834e+01 8.524895e+00 # CTT + 683 46 6 0.1480 3.662722e+00 -1.532583e+01 5.814010e+00 # HAT + 684 46 6 0.1480 5.617792e+00 -1.516830e+01 4.296352e+00 # HAT + 685 46 6 0.1480 7.879498e+00 -1.475596e+01 5.226437e+00 # HAT + 686 46 6 0.1480 8.186134e+00 -1.450115e+01 7.674180e+00 # HAT + 687 46 6 0.1480 6.231064e+00 -1.465868e+01 9.191838e+00 # HAT + 688 46 7 0.0920 2.885989e+00 -1.576611e+01 8.091219e+00 # HT + 689 46 7 0.0920 3.950069e+00 -1.548970e+01 9.490674e+00 # HT + 690 46 7 0.0920 3.194557e+00 -1.410854e+01 8.660775e+00 # HT + 691 47 1 -2.2897 9.764872e+00 -1.331634e+01 1.332376e+01 # CAT + 692 47 2 -2.3557 9.185102e+00 -1.340091e+01 1.205226e+01 # CAO + 693 47 3 -2.3537 7.837319e+00 -1.306677e+01 1.187384e+01 # CAM + 694 47 4 -2.3627 7.069307e+00 -1.264806e+01 1.296693e+01 # CAP + 695 47 3 -2.3537 7.649077e+00 -1.256349e+01 1.423843e+01 # CAM + 696 47 2 -2.3557 8.996860e+00 -1.289763e+01 1.441685e+01 # CAO + 697 47 5 -2.4057 1.121855e+01 -1.367674e+01 1.351619e+01 # CTT + 698 47 6 0.1480 9.777568e+00 -1.372391e+01 1.120902e+01 # HAT + 699 47 6 0.1480 7.390067e+00 -1.313200e+01 1.089297e+01 # HAT + 700 47 6 0.1480 6.029588e+00 -1.239029e+01 1.282930e+01 # HAT + 701 47 6 0.1480 7.056610e+00 -1.224048e+01 1.508167e+01 # HAT + 702 47 6 0.1480 9.444111e+00 -1.283239e+01 1.539772e+01 # HAT + 703 47 7 0.0920 1.177106e+01 -1.346089e+01 1.260173e+01 # HT + 704 47 7 0.0920 1.163291e+01 -1.309153e+01 1.433713e+01 # HT + 705 47 7 0.0920 1.130252e+01 -1.473831e+01 1.374882e+01 # HT + 706 48 1 -2.2897 -5.467190e-01 1.109515e+01 -9.120245e+00 # CAT + 707 48 2 -2.3557 -7.564600e-02 1.175994e+01 -1.025873e+01 # CAO + 708 48 3 -2.3537 -5.495780e-01 1.139983e+01 -1.152590e+01 # CAM + 709 48 4 -2.3627 -1.494582e+00 1.037493e+01 -1.165458e+01 # CAP + 710 48 3 -2.3537 -1.965655e+00 9.710148e+00 -1.051609e+01 # CAM + 711 48 2 -2.3557 -1.491723e+00 1.007025e+01 -9.248926e+00 # CAO + 712 48 5 -2.4057 -3.555000e-02 1.148355e+01 -7.753515e+00 # CTT + 713 48 6 0.1480 6.533570e-01 1.255057e+01 -1.015946e+01 # HAT + 714 48 6 0.1480 -1.861790e-01 1.191266e+01 -1.240416e+01 # HAT + 715 48 6 0.1480 -1.860187e+00 1.009714e+01 -1.263211e+01 # HAT + 716 48 6 0.1480 -2.694658e+00 8.919515e+00 -1.061536e+01 # HAT + 717 48 6 0.1480 -1.855122e+00 9.557420e+00 -8.370666e+00 # HAT + 718 48 7 0.0920 2.282170e-01 1.254115e+01 -7.750728e+00 # HT + 719 48 7 0.0920 -8.110620e-01 1.130107e+01 -7.009618e+00 # HT + 720 48 7 0.0920 8.457100e-01 1.088920e+01 -7.512218e+00 # HT + 721 49 1 -2.2897 1.027240e+01 -5.417260e-01 -8.013583e+00 # CAT + 722 49 2 -2.3557 1.166978e+01 -4.638740e-01 -7.978000e+00 # CAO + 723 49 3 -2.3537 1.230242e+01 3.269810e-01 -7.011399e+00 # CAM + 724 49 4 -2.3627 1.153768e+01 1.039985e+00 -6.080382e+00 # CAP + 725 49 3 -2.3537 1.014030e+01 9.621340e-01 -6.115965e+00 # CAM + 726 49 2 -2.3557 9.507662e+00 1.712790e-01 -7.082565e+00 # CAO + 727 49 5 -2.4057 9.590059e+00 -1.394719e+00 -9.056131e+00 # CTT + 728 49 6 0.1480 1.225973e+01 -1.013906e+00 -8.696214e+00 # HAT + 729 49 6 0.1480 1.338040e+01 3.870380e-01 -6.983950e+00 # HAT + 730 49 6 0.1480 1.202572e+01 1.650074e+00 -5.334718e+00 # HAT + 731 49 6 0.1480 9.550356e+00 1.512166e+00 -5.397751e+00 # HAT + 732 49 6 0.1480 8.429682e+00 1.112220e-01 -7.110015e+00 # HAT + 733 49 7 0.0920 1.023331e+01 -2.235325e+00 -9.316357e+00 # HT + 734 49 7 0.0920 8.646494e+00 -1.769177e+00 -8.659185e+00 # HT + 735 49 7 0.0920 9.397124e+00 -7.962700e-01 -9.946487e+00 # HT + 736 50 1 -2.2897 1.050095e+01 1.503957e+01 6.028631e+00 # CAT + 737 50 2 -2.3557 1.047309e+01 1.512451e+01 4.631488e+00 # CAO + 738 50 3 -2.3537 9.247246e+00 1.513918e+01 3.955396e+00 # CAM + 739 50 4 -2.3627 8.049270e+00 1.506892e+01 4.676448e+00 # CAP + 740 50 3 -2.3537 8.077134e+00 1.498398e+01 6.073591e+00 # CAM + 741 50 2 -2.3557 9.302974e+00 1.496931e+01 6.749683e+00 # CAO + 742 50 5 -2.4057 1.182311e+01 1.502375e+01 6.757844e+00 # CTT + 743 50 6 0.1480 1.139724e+01 1.517872e+01 4.075248e+00 # HAT + 744 50 6 0.1480 9.225750e+00 1.520471e+01 2.877600e+00 # HAT + 745 50 6 0.1480 7.103621e+00 1.508023e+01 4.154891e+00 # HAT + 746 50 6 0.1480 7.152980e+00 1.492977e+01 6.629831e+00 # HAT + 747 50 6 0.1480 9.324469e+00 1.490378e+01 7.827479e+00 # HAT + 748 50 7 0.0920 1.255990e+01 1.558955e+01 6.187658e+00 # HT + 749 50 7 0.0920 1.170114e+01 1.547564e+01 7.742231e+00 # HT + 750 50 7 0.0920 1.216405e+01 1.399462e+01 6.870776e+00 # HT + 751 51 1 -2.2897 1.198479e+01 -4.731049e+00 -3.780931e+00 # CAT + 752 51 2 -2.3557 1.186218e+01 -5.989429e+00 -4.382136e+00 # CAO + 753 51 3 -2.3537 1.177712e+01 -6.094168e+00 -5.775619e+00 # CAM + 754 51 4 -2.3627 1.181467e+01 -4.940528e+00 -6.567897e+00 # CAP + 755 51 3 -2.3537 1.193728e+01 -3.682148e+00 -5.966691e+00 # CAM + 756 51 2 -2.3557 1.202234e+01 -3.577409e+00 -4.573209e+00 # CAO + 757 51 5 -2.4057 1.207654e+01 -4.618080e+00 -2.277960e+00 # CTT + 758 51 6 0.1480 1.183321e+01 -6.879379e+00 -3.770951e+00 # HAT + 759 51 6 0.1480 1.168254e+01 -7.064917e+00 -6.239406e+00 # HAT + 760 51 6 0.1480 1.174906e+01 -5.021326e+00 -7.642870e+00 # HAT + 761 51 6 0.1480 1.196625e+01 -2.792197e+00 -6.577878e+00 # HAT + 762 51 6 0.1480 1.211693e+01 -2.606659e+00 -4.109422e+00 # HAT + 763 51 7 0.0920 1.255154e+01 -5.512201e+00 -1.874198e+00 # HT + 764 51 7 0.0920 1.266908e+01 -3.741986e+00 -2.014429e+00 # HT + 765 51 7 0.0920 1.107531e+01 -4.518391e+00 -1.858786e+00 # HT + 766 52 1 -2.2897 1.555598e+00 -1.219226e+01 -6.042517e+00 # CAT + 767 52 2 -2.3557 2.702586e+00 -1.154517e+01 -6.517580e+00 # CAO + 768 52 3 -2.3537 2.587985e+00 -1.032673e+01 -7.197485e+00 # CAM + 769 52 4 -2.3627 1.326396e+00 -9.755383e+00 -7.402326e+00 # CAP + 770 52 3 -2.3537 1.794080e-01 -1.040248e+01 -6.927263e+00 # CAM + 771 52 2 -2.3557 2.940090e-01 -1.162092e+01 -6.247359e+00 # CAO + 772 52 5 -2.4057 1.679203e+00 -1.350644e+01 -5.309192e+00 # CTT + 773 52 6 0.1480 3.675811e+00 -1.198592e+01 -6.359560e+00 # HAT + 774 52 6 0.1480 3.472804e+00 -9.827537e+00 -7.563962e+00 # HAT + 775 52 6 0.1480 1.237989e+00 -8.815443e+00 -7.926824e+00 # HAT + 776 52 6 0.1480 -7.938180e-01 -9.961728e+00 -7.085284e+00 # HAT + 777 52 6 0.1480 -5.908100e-01 -1.212011e+01 -5.880881e+00 # HAT + 778 52 7 0.0920 2.634862e+00 -1.354280e+01 -4.786224e+00 # HT + 779 52 7 0.0920 8.671750e-01 -1.359839e+01 -4.587905e+00 # HT + 780 52 7 0.0920 1.624924e+00 -1.432811e+01 -6.023338e+00 # HT + 781 53 1 -2.2897 1.358410e+01 4.592482e+00 -1.702511e+00 # CAT + 782 53 2 -2.3557 1.283435e+01 5.448527e+00 -8.869910e-01 # CAO + 783 53 3 -2.3537 1.144342e+01 5.306593e+00 -8.150550e-01 # CAM + 784 53 4 -2.3627 1.080224e+01 4.308613e+00 -1.558640e+00 # CAP + 785 53 3 -2.3537 1.155198e+01 3.452568e+00 -2.374160e+00 # CAM + 786 53 2 -2.3557 1.294291e+01 3.594502e+00 -2.446095e+00 # CAO + 787 53 5 -2.4057 1.508431e+01 4.745568e+00 -1.780098e+00 # CTT + 788 53 6 0.1480 1.332898e+01 6.218397e+00 -3.133690e-01 # HAT + 789 53 6 0.1480 1.086505e+01 5.966970e+00 -1.859400e-01 # HAT + 790 53 6 0.1480 9.729239e+00 4.199121e+00 -1.503147e+00 # HAT + 791 53 6 0.1480 1.105735e+01 2.682698e+00 -2.947782e+00 # HAT + 792 53 6 0.1480 1.352128e+01 2.934124e+00 -3.075211e+00 # HAT + 793 53 7 0.0920 1.545964e+01 5.135810e+00 -8.340840e-01 # HT + 794 53 7 0.0920 1.553931e+01 3.775115e+00 -1.978333e+00 # HT + 795 53 7 0.0920 1.533846e+01 5.436443e+00 -2.583964e+00 # HT + 796 54 1 -2.2897 2.946326e+00 1.231817e+01 1.120154e+01 # CAT + 797 54 2 -2.3557 3.413214e+00 1.353105e+01 1.172203e+01 # CAO + 798 54 3 -2.3537 3.004023e+00 1.474181e+01 1.115052e+01 # CAM + 799 54 4 -2.3627 2.127946e+00 1.473968e+01 1.005851e+01 # CAP + 800 54 3 -2.3537 1.661058e+00 1.352679e+01 9.538017e+00 # CAM + 801 54 2 -2.3557 2.070248e+00 1.231603e+01 1.010953e+01 # CAO + 802 54 5 -2.4057 3.387667e+00 1.101228e+01 1.181796e+01 # CTT + 803 54 6 0.1480 4.089045e+00 1.353270e+01 1.256444e+01 # HAT + 804 54 6 0.1480 3.364193e+00 1.567747e+01 1.155204e+01 # HAT + 805 54 6 0.1480 1.812284e+00 1.567370e+01 9.617630e+00 # HAT + 806 54 6 0.1480 9.852260e-01 1.352515e+01 8.695610e+00 # HAT + 807 54 6 0.1480 1.710078e+00 1.138038e+01 9.708006e+00 # HAT + 808 54 7 0.0920 3.586288e+00 1.115977e+01 1.287951e+01 # HT + 809 54 7 0.0920 2.600668e+00 1.026805e+01 1.169607e+01 # HT + 810 54 7 0.0920 4.295081e+00 1.066501e+01 1.132389e+01 # HT + 811 55 1 -2.2897 1.509559e+01 -9.015908e+00 -4.919870e+00 # CAT + 812 55 2 -2.3557 1.504119e+01 -9.790899e+00 -3.755211e+00 # CAO + 813 55 3 -2.3537 1.508387e+01 -1.118761e+01 -3.841170e+00 # CAM + 814 55 4 -2.3627 1.518095e+01 -1.180932e+01 -5.091787e+00 # CAP + 815 55 3 -2.3537 1.523534e+01 -1.103433e+01 -6.256447e+00 # CAM + 816 55 2 -2.3557 1.519266e+01 -9.637625e+00 -6.170488e+00 # CAO + 817 55 5 -2.4057 1.504955e+01 -7.509461e+00 -4.827157e+00 # CTT + 818 55 6 0.1480 1.496631e+01 -9.311290e+00 -2.790448e+00 # HAT + 819 55 6 0.1480 1.504191e+01 -1.178546e+01 -2.942718e+00 # HAT + 820 55 6 0.1480 1.521387e+01 -1.288678e+01 -5.158099e+00 # HAT + 821 55 6 0.1480 1.531023e+01 -1.151394e+01 -7.221209e+00 # HAT + 822 55 6 0.1480 1.523462e+01 -9.039775e+00 -7.068939e+00 # HAT + 823 55 7 0.0920 1.549537e+01 -7.189083e+00 -3.885508e+00 # HT + 824 55 7 0.0920 1.560654e+01 -7.076592e+00 -5.658113e+00 # HT + 825 55 7 0.0920 1.401347e+01 -7.173726e+00 -4.870828e+00 # HT + 826 56 1 -2.2897 1.504423e+01 1.367656e+01 -1.353903e+01 # CAT + 827 56 2 -2.3557 1.515546e+01 1.362343e+01 -1.214447e+01 # CAO + 828 56 3 -2.3537 1.536449e+01 1.239557e+01 -1.150519e+01 # CAM + 829 56 4 -2.3627 1.546230e+01 1.122085e+01 -1.226048e+01 # CAP + 830 56 3 -2.3537 1.535107e+01 1.127398e+01 -1.365504e+01 # CAM + 831 56 2 -2.3557 1.514203e+01 1.250184e+01 -1.429432e+01 # CAO + 832 56 5 -2.4057 1.481877e+01 1.500089e+01 -1.422854e+01 # CTT + 833 56 6 0.1480 1.508001e+01 1.452965e+01 -1.156182e+01 # HAT + 834 56 6 0.1480 1.545030e+01 1.235459e+01 -1.042939e+01 # HAT + 835 56 6 0.1480 1.562355e+01 1.027365e+01 -1.176732e+01 # HAT + 836 56 6 0.1480 1.542651e+01 1.036777e+01 -1.423769e+01 # HAT + 837 56 6 0.1480 1.505622e+01 1.254283e+01 -1.537012e+01 # HAT + 838 56 7 0.0920 1.527734e+01 1.579829e+01 -1.364375e+01 # HT + 839 56 7 0.0920 1.526749e+01 1.497514e+01 -1.522156e+01 # HT + 840 56 7 0.0920 1.374849e+01 1.518659e+01 -1.431873e+01 # HT + 841 57 1 -2.2897 3.073517e+00 -2.366873e+00 -1.448425e+01 # CAT + 842 57 2 -2.3557 2.748964e+00 -3.255809e+00 -1.345253e+01 # CAO + 843 57 3 -2.3537 3.602298e+00 -4.325242e+00 -1.315565e+01 # CAM + 844 57 4 -2.3627 4.780184e+00 -4.505739e+00 -1.389050e+01 # CAP + 845 57 3 -2.3537 5.104736e+00 -3.616802e+00 -1.492223e+01 # CAM + 846 57 2 -2.3557 4.251403e+00 -2.547370e+00 -1.521911e+01 # CAO + 847 57 5 -2.4057 2.153136e+00 -1.213413e+00 -1.480446e+01 # CTT + 848 57 6 0.1480 1.840310e+00 -3.116569e+00 -1.288564e+01 # HAT + 849 57 6 0.1480 3.351929e+00 -5.010993e+00 -1.235975e+01 # HAT + 850 57 6 0.1480 5.438470e+00 -5.330730e+00 -1.366149e+01 # HAT + 851 57 6 0.1480 6.013391e+00 -3.756043e+00 -1.548911e+01 # HAT + 852 57 6 0.1480 4.501772e+00 -1.861619e+00 -1.601501e+01 # HAT + 853 57 7 0.0920 1.634102e+00 -8.998150e-01 -1.389872e+01 # HT + 854 57 7 0.0920 2.736762e+00 -3.798820e-01 -1.519523e+01 # HT + 855 57 7 0.0920 1.423218e+00 -1.526728e+00 -1.555088e+01 # HT + 856 58 1 -2.2897 -4.576135e+00 -7.197530e+00 2.226547e+00 # CAT + 857 58 2 -2.3557 -5.896264e+00 -7.198509e+00 1.760437e+00 # CAO + 858 58 3 -2.3537 -6.909917e+00 -6.612010e+00 2.527593e+00 # CAM + 859 58 4 -2.3627 -6.603440e+00 -6.024533e+00 3.760858e+00 # CAP + 860 58 3 -2.3537 -5.283311e+00 -6.023554e+00 4.226967e+00 # CAM + 861 58 2 -2.3557 -4.269659e+00 -6.610053e+00 3.459813e+00 # CAO + 862 58 5 -2.4057 -3.482838e+00 -7.830111e+00 1.399116e+00 # CTT + 863 58 6 0.1480 -6.132688e+00 -7.651706e+00 8.090620e-01 # HAT + 864 58 6 0.1480 -7.928302e+00 -6.612765e+00 2.168023e+00 # HAT + 865 58 6 0.1480 -7.385401e+00 -5.572090e+00 4.352663e+00 # HAT + 866 58 6 0.1480 -5.046887e+00 -5.570357e+00 5.178344e+00 # HAT + 867 58 6 0.1480 -3.251273e+00 -6.609298e+00 3.819383e+00 # HAT + 868 58 7 0.0920 -3.733779e+00 -7.748958e+00 3.415030e-01 # HT + 869 58 7 0.0920 -2.539991e+00 -7.317082e+00 1.588698e+00 # HT + 870 58 7 0.0920 -3.384421e+00 -8.881572e+00 1.669011e+00 # HT + 871 59 1 -2.2897 -7.772433e+00 3.565982e+00 1.411000e+01 # CAT + 872 59 2 -2.3557 -7.230055e+00 3.567265e+00 1.281933e+01 # CAO + 873 59 3 -2.3537 -8.063716e+00 3.752056e+00 1.170989e+01 # CAM + 874 59 4 -2.3627 -9.439754e+00 3.935563e+00 1.189111e+01 # CAP + 875 59 3 -2.3537 -9.982132e+00 3.934280e+00 1.318178e+01 # CAM + 876 59 2 -2.3557 -9.148472e+00 3.749489e+00 1.429123e+01 # CAO + 877 59 5 -2.4057 -6.873271e+00 3.366672e+00 1.530661e+01 # CTT + 878 59 6 0.1480 -6.168540e+00 3.425703e+00 1.267953e+01 # HAT + 879 59 6 0.1480 -7.645310e+00 3.753046e+00 1.071423e+01 # HAT + 880 59 6 0.1480 -1.008286e+01 4.078115e+00 1.103526e+01 # HAT + 881 59 6 0.1480 -1.104365e+01 4.075842e+00 1.332159e+01 # HAT + 882 59 6 0.1480 -9.566878e+00 3.748499e+00 1.528688e+01 # HAT + 883 59 7 0.0920 -5.880878e+00 3.759558e+00 1.508549e+01 # HT + 884 59 7 0.0920 -7.288830e+00 3.893294e+00 1.616573e+01 # HT + 885 59 7 0.0920 -6.800118e+00 2.303088e+00 1.553363e+01 # HT + 886 60 1 -2.2897 -2.982640e+00 7.509455e+00 -7.413426e+00 # CAT + 887 60 2 -2.3557 -2.407439e+00 8.205173e+00 -6.343322e+00 # CAO + 888 60 3 -2.3537 -2.797571e+00 9.522525e+00 -6.074284e+00 # CAM + 889 60 4 -2.3627 -3.762903e+00 1.014416e+01 -6.875349e+00 # CAP + 890 60 3 -2.3537 -4.338103e+00 9.448441e+00 -7.945452e+00 # CAM + 891 60 2 -2.3557 -3.947972e+00 8.131090e+00 -8.214491e+00 # CAO + 892 60 5 -2.4057 -2.561855e+00 6.088598e+00 -7.703604e+00 # CTT + 893 60 6 0.1480 -1.662755e+00 7.725627e+00 -5.725358e+00 # HAT + 894 60 6 0.1480 -2.353845e+00 1.005922e+01 -5.248775e+00 # HAT + 895 60 6 0.1480 -4.063862e+00 1.116040e+01 -6.667805e+00 # HAT + 896 60 6 0.1480 -5.082788e+00 9.927988e+00 -8.563417e+00 # HAT + 897 60 6 0.1480 -4.391698e+00 7.594394e+00 -9.040000e+00 # HAT + 898 60 7 0.0920 -2.265165e+00 5.600221e+00 -6.775399e+00 # HT + 899 60 7 0.0920 -3.395783e+00 5.545850e+00 -8.148675e+00 # HT + 900 60 7 0.0920 -1.720440e+00 6.092613e+00 -8.396499e+00 # HT + 901 61 1 -2.2897 3.258301e+00 -4.694480e-01 4.582762e+00 # CAT + 902 61 2 -2.3557 1.983033e+00 -1.037576e+00 4.687274e+00 # CAO + 903 61 3 -2.3537 1.724756e+00 -2.002305e+00 5.668392e+00 # CAM + 904 61 4 -2.3627 2.741747e+00 -2.398904e+00 6.544998e+00 # CAP + 905 61 3 -2.3537 4.017015e+00 -1.830776e+00 6.440486e+00 # CAM + 906 61 2 -2.3557 4.275292e+00 -8.660480e-01 5.459369e+00 # CAO + 907 61 5 -2.4057 3.536871e+00 5.710800e-01 3.524557e+00 # CTT + 908 61 6 0.1480 1.198498e+00 -7.316280e-01 4.011035e+00 # HAT + 909 61 6 0.1480 7.409790e-01 -2.440575e+00 5.749015e+00 # HAT + 910 61 6 0.1480 2.542505e+00 -3.143123e+00 7.301861e+00 # HAT + 911 61 6 0.1480 4.801550e+00 -2.136725e+00 7.116726e+00 # HAT + 912 61 6 0.1480 5.259070e+00 -4.277770e-01 5.378745e+00 # HAT + 913 61 7 0.0920 2.624647e+00 1.129379e+00 3.314195e+00 # HT + 914 61 7 0.0920 4.306967e+00 1.255266e+00 3.880845e+00 # HT + 915 61 7 0.0920 3.880371e+00 8.077400e-02 2.613674e+00 # HT + 916 62 1 -2.2897 -1.408416e+01 6.936970e+00 1.496073e+01 # CAT + 917 62 2 -2.3557 -1.268811e+01 6.990609e+00 1.505098e+01 # CAO + 918 62 3 -2.3537 -1.195414e+01 5.815894e+00 1.525429e+01 # CAM + 919 62 4 -2.3627 -1.261623e+01 4.587541e+00 1.536736e+01 # CAP + 920 62 3 -2.3537 -1.401229e+01 4.533902e+00 1.527711e+01 # CAM + 921 62 2 -2.3557 -1.474625e+01 5.708616e+00 1.507380e+01 # CAO + 922 62 5 -2.4057 -1.487580e+01 8.203983e+00 1.474144e+01 # CTT + 923 62 6 0.1480 -1.217735e+01 7.938196e+00 1.496376e+01 # HAT + 924 62 6 0.1480 -1.087718e+01 5.857273e+00 1.532391e+01 # HAT + 925 62 6 0.1480 -1.205002e+01 3.681332e+00 1.552420e+01 # HAT + 926 62 6 0.1480 -1.452304e+01 3.586314e+00 1.536434e+01 # HAT + 927 62 6 0.1480 -1.582321e+01 5.667237e+00 1.500418e+01 # HAT + 928 62 7 0.0920 -1.427591e+01 8.913860e+00 1.417196e+01 # HT + 929 62 7 0.0920 -1.578642e+01 7.972988e+00 1.418871e+01 # HT + 930 62 7 0.0920 -1.513733e+01 8.641001e+00 1.570514e+01 # HT + 931 63 1 -2.2897 4.427510e+00 1.380200e+01 -2.876622e+00 # CAT + 932 63 2 -2.3557 3.351363e+00 1.334945e+01 -2.103896e+00 # CAO + 933 63 3 -2.3537 3.583186e+00 1.252985e+01 -9.928050e-01 # CAM + 934 63 4 -2.3627 4.891157e+00 1.216281e+01 -6.544420e-01 # CAP + 935 63 3 -2.3537 5.967304e+00 1.261535e+01 -1.427168e+00 # CAM + 936 63 2 -2.3557 5.735481e+00 1.343495e+01 -2.538258e+00 # CAO + 937 63 5 -2.4057 4.177472e+00 1.468599e+01 -4.075012e+00 # CTT + 938 63 6 0.1480 2.342357e+00 1.363260e+01 -2.364919e+00 # HAT + 939 63 6 0.1480 2.753016e+00 1.218074e+01 -3.967020e-01 # HAT + 940 63 6 0.1480 5.069992e+00 1.153055e+01 2.026860e-01 # HAT + 941 63 6 0.1480 6.976310e+00 1.233221e+01 -1.166144e+00 # HAT + 942 63 6 0.1480 6.565652e+00 1.378406e+01 -3.134362e+00 # HAT + 943 63 7 0.0920 3.281851e+00 1.528373e+01 -3.905683e+00 # HT + 944 63 7 0.0920 5.031588e+00 1.534648e+01 -4.224468e+00 # HT + 945 63 7 0.0920 4.038229e+00 1.406678e+01 -4.961179e+00 # HT + 946 64 1 -2.2897 1.294754e+01 1.091054e+01 1.325336e+01 # CAT + 947 64 2 -2.3557 1.303118e+01 1.132003e+01 1.458952e+01 # CAO + 948 64 3 -2.3537 1.186669e+01 1.163965e+01 1.529790e+01 # CAM + 949 64 4 -2.3627 1.061857e+01 1.154977e+01 1.467013e+01 # CAP + 950 64 3 -2.3537 1.053493e+01 1.114028e+01 1.333397e+01 # CAM + 951 64 2 -2.3557 1.169942e+01 1.082066e+01 1.262559e+01 # CAO + 952 64 5 -2.4057 1.420353e+01 1.056581e+01 1.248932e+01 # CTT + 953 64 6 0.1480 1.399402e+01 1.138937e+01 1.507380e+01 # HAT + 954 64 6 0.1480 1.193121e+01 1.195555e+01 1.632865e+01 # HAT + 955 64 6 0.1480 9.720244e+00 1.179633e+01 1.521660e+01 # HAT + 956 64 6 0.1480 9.572085e+00 1.107094e+01 1.284969e+01 # HAT + 957 64 6 0.1480 1.163490e+01 1.050477e+01 1.159484e+01 # HAT + 958 64 7 0.0920 1.495341e+01 1.017713e+01 1.317831e+01 # HT + 959 64 7 0.0920 1.397601e+01 9.810639e+00 1.173695e+01 # HT + 960 64 7 0.0920 1.458909e+01 1.146045e+01 1.200038e+01 # HT + 961 65 1 -2.2897 8.908436e+00 -5.228769e+00 -5.981125e+00 # CAT + 962 65 2 -2.3557 8.694744e+00 -5.687037e+00 -4.675627e+00 # CAO + 963 65 3 -2.3537 8.944404e+00 -4.842216e+00 -3.587533e+00 # CAM + 964 65 4 -2.3627 9.407756e+00 -3.539128e+00 -3.804938e+00 # CAP + 965 65 3 -2.3537 9.621449e+00 -3.080860e+00 -5.110437e+00 # CAM + 966 65 2 -2.3557 9.371789e+00 -3.925680e+00 -6.198530e+00 # CAO + 967 65 5 -2.4057 8.639160e+00 -6.139969e+00 -7.154712e+00 # CTT + 968 65 6 0.1480 8.337301e+00 -6.692276e+00 -4.507914e+00 # HAT + 969 65 6 0.1480 8.779556e+00 -5.195736e+00 -2.580434e+00 # HAT + 970 65 6 0.1480 9.600352e+00 -2.887408e+00 -2.965552e+00 # HAT + 971 65 6 0.1480 9.978892e+00 -2.075620e+00 -5.278149e+00 # HAT + 972 65 6 0.1480 9.536637e+00 -3.572160e+00 -7.205629e+00 # HAT + 973 65 7 0.0920 7.841102e+00 -6.836853e+00 -6.898671e+00 # HT + 974 65 7 0.0920 8.337994e+00 -5.544170e+00 -8.016351e+00 # HT + 975 65 7 0.0920 9.543728e+00 -6.697572e+00 -7.397475e+00 # HT + 976 66 1 -2.2897 4.271883e+00 1.385249e+01 1.507117e+01 # CAT + 977 66 2 -2.3557 3.745530e+00 1.255618e+01 1.512165e+01 # CAO + 978 66 3 -2.3537 4.605755e+00 1.145201e+01 1.515002e+01 # CAM + 979 66 4 -2.3627 5.992332e+00 1.164413e+01 1.512791e+01 # CAP + 980 66 3 -2.3537 6.518686e+00 1.294044e+01 1.507743e+01 # CAM + 981 66 2 -2.3557 5.658462e+00 1.404461e+01 1.504907e+01 # CAO + 982 66 5 -2.4057 3.344070e+00 1.504342e+01 1.504058e+01 # CTT + 983 66 6 0.1480 2.675884e+00 1.240797e+01 1.513870e+01 # HAT + 984 66 6 0.1480 4.199710e+00 1.045200e+01 1.518896e+01 # HAT + 985 66 6 0.1480 6.655934e+00 1.079234e+01 1.514979e+01 # HAT + 986 66 6 0.1480 7.588332e+00 1.308865e+01 1.506038e+01 # HAT + 987 66 6 0.1480 6.064506e+00 1.504462e+01 1.501013e+01 # HAT + 988 66 7 0.0920 2.424279e+00 1.480186e+01 1.557324e+01 # HT + 989 66 7 0.0920 3.828206e+00 1.589424e+01 1.551997e+01 # HT + 990 66 7 0.0920 3.109027e+00 1.529507e+01 1.400640e+01 # HT + 991 67 1 -2.2897 -7.561472e+00 1.370177e+01 6.200833e+00 # CAT + 992 67 2 -2.3557 -6.272456e+00 1.402062e+01 5.757246e+00 # CAO + 993 67 3 -2.3537 -5.576063e+00 1.313004e+01 4.931472e+00 # CAM + 994 67 4 -2.3627 -6.168687e+00 1.192061e+01 4.549285e+00 # CAP + 995 67 3 -2.3537 -7.457703e+00 1.160176e+01 4.992872e+00 # CAM + 996 67 2 -2.3557 -8.154096e+00 1.249234e+01 5.818646e+00 # CAO + 997 67 5 -2.4057 -8.312581e+00 1.466233e+01 7.091488e+00 # CTT + 998 67 6 0.1480 -5.815289e+00 1.495361e+01 6.052075e+00 # HAT + 999 67 6 0.1480 -4.581679e+00 1.337601e+01 4.589276e+00 # HAT + 1000 67 6 0.1480 -5.631469e+00 1.123359e+01 3.912260e+00 # HAT + 1001 67 6 0.1480 -7.914870e+00 1.066876e+01 4.698042e+00 # HAT + 1002 67 6 0.1480 -9.148480e+00 1.224637e+01 6.160841e+00 # HAT + 1003 67 7 0.0920 -8.002345e+00 1.568327e+01 6.868917e+00 # HT + 1004 67 7 0.0920 -9.383306e+00 1.456164e+01 6.913980e+00 # HT + 1005 67 7 0.0920 -8.095055e+00 1.443645e+01 8.135404e+00 # HT + 1006 68 1 -2.2897 1.113894e+01 1.100598e+01 5.908326e+00 # CAT + 1007 68 2 -2.3557 1.160678e+01 9.846555e+00 5.278348e+00 # CAO + 1008 68 3 -2.3537 1.212450e+01 8.794542e+00 6.043353e+00 # CAM + 1009 68 4 -2.3627 1.217439e+01 8.901951e+00 7.438334e+00 # CAP + 1010 68 3 -2.3537 1.170656e+01 1.006137e+01 8.068312e+00 # CAM + 1011 68 2 -2.3557 1.118883e+01 1.111339e+01 7.303308e+00 # CAO + 1012 68 5 -2.4057 1.058054e+01 1.214065e+01 5.083215e+00 # CTT + 1013 68 6 0.1480 1.156829e+01 9.763697e+00 4.202220e+00 # HAT + 1014 68 6 0.1480 1.248540e+01 7.900131e+00 5.557370e+00 # HAT + 1015 68 6 0.1480 1.257378e+01 8.090398e+00 8.028480e+00 # HAT + 1016 68 6 0.1480 1.174504e+01 1.014423e+01 9.144441e+00 # HAT + 1017 68 6 0.1480 1.082793e+01 1.200780e+01 7.789291e+00 # HAT + 1018 68 7 0.0920 1.013032e+01 1.174215e+01 4.174038e+00 # HT + 1019 68 7 0.0920 9.823584e+00 1.267189e+01 5.660184e+00 # HT + 1020 68 7 0.0920 1.138406e+01 1.282813e+01 4.818966e+00 # HT + 1021 69 1 -2.2897 -5.279193e+00 1.087257e+01 8.274740e-01 # CAT + 1022 69 2 -2.3557 -5.525088e+00 9.494584e+00 8.538170e-01 # CAO + 1023 69 3 -2.3537 -6.666408e+00 8.999337e+00 1.495782e+00 # CAM + 1024 69 4 -2.3627 -7.561833e+00 9.882074e+00 2.111403e+00 # CAP + 1025 69 3 -2.3537 -7.315938e+00 1.126006e+01 2.085060e+00 # CAM + 1026 69 2 -2.3557 -6.174618e+00 1.175531e+01 1.443095e+00 # CAO + 1027 69 5 -2.4057 -4.048198e+00 1.140673e+01 1.350690e-01 # CTT + 1028 69 6 0.1480 -4.834332e+00 8.813616e+00 3.789100e-01 # HAT + 1029 69 6 0.1480 -6.856099e+00 7.936320e+00 1.516104e+00 # HAT + 1030 69 6 0.1480 -8.442280e+00 9.500026e+00 2.606633e+00 # HAT + 1031 69 6 0.1480 -8.006695e+00 1.194103e+01 2.559968e+00 # HAT + 1032 69 6 0.1480 -5.984928e+00 1.281832e+01 1.422773e+00 # HAT + 1033 69 7 0.0920 -3.777019e+00 1.074453e+01 -6.871560e-01 # HT + 1034 69 7 0.0920 -4.253717e+00 1.240370e+01 -2.546770e-01 # HT + 1035 69 7 0.0920 -3.223997e+00 1.145809e+01 8.465140e-01 # HT + 1036 70 1 -2.2897 9.133436e+00 7.176267e+00 1.077745e+01 # CAT + 1037 70 2 -2.3557 8.434500e+00 7.432350e+00 9.591744e+00 # CAO + 1038 70 3 -2.3537 7.652014e+00 6.427969e+00 9.009563e+00 # CAM + 1039 70 4 -2.3627 7.568465e+00 5.167505e+00 9.613092e+00 # CAP + 1040 70 3 -2.3537 8.267401e+00 4.911421e+00 1.079880e+01 # CAM + 1041 70 2 -2.3557 9.049886e+00 5.915801e+00 1.138098e+01 # CAO + 1042 70 5 -2.4057 9.977402e+00 8.259563e+00 1.140538e+01 # CTT + 1043 70 6 0.1480 8.498952e+00 8.404709e+00 9.126164e+00 # HAT + 1044 70 6 0.1480 7.112834e+00 6.625519e+00 8.094872e+00 # HAT + 1045 70 6 0.1480 6.964833e+00 4.392696e+00 9.163981e+00 # HAT + 1046 70 6 0.1480 8.202948e+00 3.939061e+00 1.126438e+01 # HAT + 1047 70 6 0.1480 9.589066e+00 5.718251e+00 1.229567e+01 # HAT + 1048 70 7 0.0920 9.549380e+00 9.234757e+00 1.117322e+01 # HT + 1049 70 7 0.0920 1.000102e+01 8.121741e+00 1.248637e+01 # HT + 1050 70 7 0.0920 1.099189e+01 8.205286e+00 1.101045e+01 # HT + 1051 71 1 -2.2897 4.710830e-01 -5.315780e+00 1.262183e+00 # CAT + 1052 71 2 -2.3557 5.895940e-01 -6.504279e+00 5.318220e-01 # CAO + 1053 71 3 -2.3537 1.499878e+00 -6.586382e+00 -5.286700e-01 # CAM + 1054 71 4 -2.3627 2.291651e+00 -5.479988e+00 -8.588000e-01 # CAP + 1055 71 3 -2.3537 2.173141e+00 -4.291490e+00 -1.284380e-01 # CAM + 1056 71 2 -2.3557 1.262857e+00 -4.209386e+00 9.320530e-01 # CAO + 1057 71 5 -2.4057 -5.107230e-01 -5.227226e+00 2.405998e+00 # CTT + 1058 71 6 0.1480 -2.120300e-02 -7.357783e+00 7.864930e-01 # HAT + 1059 71 6 0.1480 1.591300e+00 -7.503223e+00 -1.092092e+00 # HAT + 1060 71 6 0.1480 2.993871e+00 -5.543324e+00 -1.676893e+00 # HAT + 1061 71 6 0.1480 2.783938e+00 -3.437985e+00 -3.831100e-01 # HAT + 1062 71 6 0.1480 1.171435e+00 -3.292544e+00 1.495474e+00 # HAT + 1063 71 7 0.0920 -6.310350e-01 -6.211197e+00 2.859240e+00 # HT + 1064 71 7 0.0920 -1.369180e-01 -4.526943e+00 3.152975e+00 # HT + 1065 71 7 0.0920 -1.473943e+00 -4.879524e+00 2.032622e+00 # HT + 1066 72 1 -2.2897 -1.108013e+01 -6.188383e+00 8.896229e+00 # CAT + 1067 72 2 -2.3557 -1.071769e+01 -6.033910e+00 1.023965e+01 # CAO + 1068 72 3 -2.3537 -1.106984e+01 -4.868023e+00 1.093008e+01 # CAM + 1069 72 4 -2.3627 -1.178444e+01 -3.856609e+00 1.027709e+01 # CAP + 1070 72 3 -2.3537 -1.214688e+01 -4.011081e+00 8.933676e+00 # CAM + 1071 72 2 -2.3557 -1.179473e+01 -5.176968e+00 8.243244e+00 # CAO + 1072 72 5 -2.4057 -1.070031e+01 -7.445875e+00 8.151548e+00 # CTT + 1073 72 6 0.1480 -1.016642e+01 -6.814144e+00 1.074338e+01 # HAT + 1074 72 6 0.1480 -1.079023e+01 -4.748858e+00 1.196643e+01 # HAT + 1075 72 6 0.1480 -1.205609e+01 -2.957209e+00 1.080971e+01 # HAT + 1076 72 6 0.1480 -1.269815e+01 -3.230847e+00 8.429945e+00 # HAT + 1077 72 6 0.1480 -1.207434e+01 -5.296132e+00 7.206894e+00 # HAT + 1078 72 7 0.0920 -1.065533e+01 -8.282266e+00 8.849064e+00 # HT + 1079 72 7 0.0920 -1.144579e+01 -7.653344e+00 7.383877e+00 # HT + 1080 72 7 0.0920 -9.725253e+00 -7.311032e+00 7.683389e+00 # HT + 1081 73 1 -2.2897 -9.089503e+00 -1.159685e+01 4.608762e+00 # CAT + 1082 73 2 -2.3557 -8.523278e+00 -1.061468e+01 5.430178e+00 # CAO + 1083 73 3 -2.3537 -7.162889e+00 -1.067332e+01 5.755606e+00 # CAM + 1084 73 4 -2.3627 -6.368726e+00 -1.171414e+01 5.259618e+00 # CAP + 1085 73 3 -2.3537 -6.934951e+00 -1.269631e+01 4.438202e+00 # CAM + 1086 73 2 -2.3557 -8.295339e+00 -1.263767e+01 4.112774e+00 # CAO + 1087 73 5 -2.4057 -1.055678e+01 -1.153360e+01 4.257765e+00 # CTT + 1088 73 6 0.1480 -9.135918e+00 -9.811760e+00 5.812798e+00 # HAT + 1089 73 6 0.1480 -6.726086e+00 -9.915643e+00 6.389270e+00 # HAT + 1090 73 6 0.1480 -5.319282e+00 -1.175938e+01 5.510662e+00 # HAT + 1091 73 6 0.1480 -6.322310e+00 -1.349923e+01 4.055582e+00 # HAT + 1092 73 6 0.1480 -8.732141e+00 -1.339534e+01 3.479110e+00 # HAT + 1093 73 7 0.0920 -1.088266e+01 -1.049357e+01 4.242172e+00 # HT + 1094 73 7 0.0920 -1.071537e+01 -1.197827e+01 3.275311e+00 # HT + 1095 73 7 0.0920 -1.113297e+01 -1.208323e+01 5.002081e+00 # HT + 1096 74 1 -2.2897 1.155483e+01 -7.697853e+00 -1.484975e+01 # CAT + 1097 74 2 -2.3557 1.101652e+01 -6.405634e+00 -1.483011e+01 # CAO + 1098 74 3 -2.3537 1.184001e+01 -5.300457e+00 -1.507594e+01 # CAM + 1099 74 4 -2.3627 1.320183e+01 -5.487500e+00 -1.534141e+01 # CAP + 1100 74 3 -2.3537 1.374015e+01 -6.779719e+00 -1.536105e+01 # CAM + 1101 74 2 -2.3557 1.291665e+01 -7.884895e+00 -1.511521e+01 # CAO + 1102 74 5 -2.4057 1.066663e+01 -8.889864e+00 -1.458460e+01 # CTT + 1103 74 6 0.1480 9.965971e+00 -6.261344e+00 -1.462532e+01 # HAT + 1104 74 6 0.1480 1.142474e+01 -4.303603e+00 -1.506080e+01 # HAT + 1105 74 6 0.1480 1.383710e+01 -4.634935e+00 -1.553105e+01 # HAT + 1106 74 6 0.1480 1.479069e+01 -6.924008e+00 -1.556583e+01 # HAT + 1107 74 6 0.1480 1.333192e+01 -8.881750e+00 -1.513036e+01 # HAT + 1108 74 7 0.0920 9.652627e+00 -8.669426e+00 -1.491822e+01 # HT + 1109 74 7 0.0920 1.104716e+01 -9.755076e+00 -1.512746e+01 # HT + 1110 74 7 0.0920 1.065803e+01 -9.106773e+00 -1.351643e+01 # HT + 1111 75 1 -2.2897 4.533850e-01 1.554472e+00 -1.405462e+01 # CAT + 1112 75 2 -2.3557 3.674000e-02 9.675280e-01 -1.285383e+01 # CAO + 1113 75 3 -2.3537 9.848330e-01 5.628790e-01 -1.190653e+01 # CAM + 1114 75 4 -2.3627 2.349571e+00 7.451730e-01 -1.216002e+01 # CAP + 1115 75 3 -2.3537 2.766216e+00 1.332116e+00 -1.336082e+01 # CAM + 1116 75 2 -2.3557 1.818123e+00 1.736766e+00 -1.430812e+01 # CAO + 1117 75 5 -2.4057 -5.692010e-01 1.990916e+00 -1.507635e+01 # CTT + 1118 75 6 0.1480 -1.016058e+00 8.269020e-01 -1.265828e+01 # HAT + 1119 75 6 0.1480 6.634210e-01 1.100930e-01 -1.098020e+01 # HAT + 1120 75 6 0.1480 3.080958e+00 4.330140e-01 -1.142925e+01 # HAT + 1121 75 6 0.1480 3.819014e+00 1.472743e+00 -1.355637e+01 # HAT + 1122 75 6 0.1480 2.139535e+00 2.189551e+00 -1.523444e+01 # HAT + 1123 75 7 0.0920 -1.490515e+00 2.277830e+00 -1.456944e+01 # HT + 1124 75 7 0.0920 -1.831330e-01 2.842384e+00 -1.563676e+01 # HT + 1125 75 7 0.0920 -7.731630e-01 1.168031e+00 -1.576145e+01 # HT + 1126 76 1 -2.2897 -1.453937e+01 -4.604499e+00 9.359840e+00 # CAT + 1127 76 2 -2.3557 -1.465981e+01 -4.694566e+00 7.967941e+00 # CAO + 1128 76 3 -2.3537 -1.498582e+01 -3.557864e+00 7.218524e+00 # CAM + 1129 76 4 -2.3627 -1.519139e+01 -2.331096e+00 7.861004e+00 # CAP + 1130 76 3 -2.3537 -1.507094e+01 -2.241030e+00 9.252903e+00 # CAM + 1131 76 2 -2.3557 -1.474493e+01 -3.377731e+00 1.000232e+01 # CAO + 1132 76 5 -2.4057 -1.418774e+01 -5.830513e+00 1.016814e+01 # CTT + 1133 76 6 0.1480 -1.450123e+01 -5.640930e+00 7.472313e+00 # HAT + 1134 76 6 0.1480 -1.507873e+01 -3.627344e+00 6.144773e+00 # HAT + 1135 76 6 0.1480 -1.544288e+01 -1.454212e+00 7.282882e+00 # HAT + 1136 76 6 0.1480 -1.522952e+01 -1.294665e+00 9.748531e+00 # HAT + 1137 76 6 0.1480 -1.465202e+01 -3.308250e+00 1.107607e+01 # HAT + 1138 76 7 0.0920 -1.357249e+01 -6.499135e+00 9.566054e+00 # HT + 1139 76 7 0.0920 -1.363496e+01 -5.532692e+00 1.105911e+01 # HT + 1140 76 7 0.0920 -1.510159e+01 -6.345974e+00 1.046356e+01 # HT + 1141 77 1 -2.2897 -1.356475e+00 1.280972e+01 -1.503091e+01 # CAT + 1142 77 2 -2.3557 -2.646687e+00 1.334968e+01 -1.509245e+01 # CAO + 1143 77 3 -2.3537 -3.759439e+00 1.250109e+01 -1.513348e+01 # CAM + 1144 77 4 -2.3627 -3.581977e+00 1.111254e+01 -1.511297e+01 # CAP + 1145 77 3 -2.3537 -2.291764e+00 1.057257e+01 -1.505143e+01 # CAM + 1146 77 2 -2.3557 -1.179013e+00 1.142116e+01 -1.501041e+01 # CAO + 1147 77 5 -2.4057 -1.562930e-01 1.372498e+01 -1.498666e+01 # CTT + 1148 77 6 0.1480 -2.783586e+00 1.442085e+01 -1.510827e+01 # HAT + 1149 77 6 0.1480 -4.754745e+00 1.291764e+01 -1.518094e+01 # HAT + 1150 77 6 0.1480 -4.440385e+00 1.045791e+01 -1.514462e+01 # HAT + 1151 77 6 0.1480 -2.154865e+00 9.501400e+00 -1.503561e+01 # HAT + 1152 77 6 0.1480 -1.837060e-01 1.100461e+01 -1.496294e+01 # HAT + 1153 77 7 0.0920 -4.281800e-01 1.465791e+01 -1.449288e+01 # HT + 1154 77 7 0.0920 6.489660e-01 1.324254e+01 -1.443267e+01 # HT + 1155 77 7 0.0920 1.779210e-01 1.393611e+01 -1.600245e+01 # HT + 1156 78 1 -2.2897 -1.451534e+01 -1.140433e+01 -1.362441e+00 # CAT + 1157 78 2 -2.3557 -1.500953e+01 -1.012406e+01 -1.639323e+00 # CAO + 1158 78 3 -2.3537 -1.507508e+01 -9.163990e+00 -6.224780e-01 # CAM + 1159 78 4 -2.3627 -1.464643e+01 -9.484199e+00 6.712480e-01 # CAP + 1160 78 3 -2.3537 -1.415224e+01 -1.076448e+01 9.481300e-01 # CAM + 1161 78 2 -2.3557 -1.408669e+01 -1.172455e+01 -6.871400e-02 # CAO + 1162 78 5 -2.4057 -1.444464e+01 -1.243984e+01 -2.459180e+00 # CTT + 1163 78 6 0.1480 -1.534020e+01 -9.877039e+00 -2.637340e+00 # HAT + 1164 78 6 0.1480 -1.545631e+01 -8.176347e+00 -8.360730e-01 # HAT + 1165 78 6 0.1480 -1.469699e+01 -8.743575e+00 1.455671e+00 # HAT + 1166 78 6 0.1480 -1.382157e+01 -1.101150e+01 1.946148e+00 # HAT + 1167 78 6 0.1480 -1.370546e+01 -1.271219e+01 1.448800e-01 # HAT + 1168 78 7 0.0920 -1.429178e+01 -1.194446e+01 -3.417998e+00 # HT + 1169 78 7 0.0920 -1.361449e+01 -1.311908e+01 -2.265307e+00 # HT + 1170 78 7 0.0920 -1.537655e+01 -1.300452e+01 -2.487048e+00 # HT + 1171 79 1 -2.2897 1.742080e-01 -1.134914e+01 1.270981e+01 # CAT + 1172 79 2 -2.3557 -8.388630e-01 -1.185601e+01 1.188715e+01 # CAO + 1173 79 3 -2.3537 -1.509277e+00 -1.100707e+01 1.099842e+01 # CAM + 1174 79 4 -2.3627 -1.166620e+00 -9.651261e+00 1.093234e+01 # CAP + 1175 79 3 -2.3537 -1.535490e-01 -9.144390e+00 1.175500e+01 # CAM + 1176 79 2 -2.3557 5.168650e-01 -9.993328e+00 1.264374e+01 # CAO + 1177 79 5 -2.4057 8.972970e-01 -1.226478e+01 1.366837e+01 # CTT + 1178 79 6 0.1480 -1.103198e+00 -1.290192e+01 1.193812e+01 # HAT + 1179 79 6 0.1480 -2.290788e+00 -1.139809e+01 1.036379e+01 # HAT + 1180 79 6 0.1480 -1.683796e+00 -8.996364e+00 1.024675e+01 # HAT + 1181 79 6 0.1480 1.107860e-01 -8.098479e+00 1.170403e+01 # HAT + 1182 79 6 0.1480 1.298377e+00 -9.602313e+00 1.327836e+01 # HAT + 1183 79 7 0.0920 9.217550e-01 -1.327451e+01 1.325857e+01 # HT + 1184 79 7 0.0920 1.916742e+00 -1.190747e+01 1.381384e+01 # HT + 1185 79 7 0.0920 3.761020e-01 -1.227426e+01 1.462564e+01 # HT + 1186 80 1 -2.2897 -9.539257e+00 1.287627e+01 -8.732643e+00 # CAT + 1187 80 2 -2.3557 -8.340077e+00 1.276433e+01 -8.018895e+00 # CAO + 1188 80 3 -2.3537 -7.243438e+00 1.210868e+01 -8.591176e+00 # CAM + 1189 80 4 -2.3627 -7.345979e+00 1.156497e+01 -9.877203e+00 # CAP + 1190 80 3 -2.3537 -8.545159e+00 1.167692e+01 -1.059095e+01 # CAM + 1191 80 2 -2.3557 -9.641798e+00 1.233257e+01 -1.001867e+01 # CAO + 1192 80 5 -2.4057 -1.072206e+01 1.358344e+01 -8.115398e+00 # CTT + 1193 80 6 0.1480 -8.260974e+00 1.318376e+01 -7.026816e+00 # HAT + 1194 80 6 0.1480 -6.318356e+00 1.202232e+01 -8.040570e+00 # HAT + 1195 80 6 0.1480 -6.500000e+00 1.105919e+01 -1.031868e+01 # HAT + 1196 80 6 0.1480 -8.624262e+00 1.125749e+01 -1.158303e+01 # HAT + 1197 80 6 0.1480 -1.056688e+01 1.241892e+01 -1.056928e+01 # HAT + 1198 80 7 0.0920 -1.036837e+01 1.435688e+01 -7.433644e+00 # HT + 1199 80 7 0.0920 -1.132372e+01 1.404001e+01 -8.901307e+00 # HT + 1200 80 7 0.0920 -1.132912e+01 1.286463e+01 -7.565047e+00 # HT + 1201 81 1 -2.2897 -1.067394e+01 1.385396e+01 1.014313e+01 # CAT + 1202 81 2 -2.3557 -1.028730e+01 1.297778e+01 1.116432e+01 # CAO + 1203 81 3 -2.3537 -1.079180e+01 1.167219e+01 1.119479e+01 # CAM + 1204 81 4 -2.3627 -1.168292e+01 1.124278e+01 1.020408e+01 # CAP + 1205 81 3 -2.3537 -1.206955e+01 1.211896e+01 9.182895e+00 # CAM + 1206 81 2 -2.3557 -1.156506e+01 1.342455e+01 9.152419e+00 # CAO + 1207 81 5 -2.4057 -1.012981e+01 1.526213e+01 1.011026e+01 # CTT + 1208 81 6 0.1480 -9.599867e+00 1.330904e+01 1.192858e+01 # HAT + 1209 81 6 0.1480 -1.049353e+01 1.099628e+01 1.198256e+01 # HAT + 1210 81 6 0.1480 -1.207209e+01 1.023561e+01 1.022759e+01 # HAT + 1211 81 6 0.1480 -1.275699e+01 1.178770e+01 8.418632e+00 # HAT + 1212 81 6 0.1480 -1.186332e+01 1.410046e+01 8.364646e+00 # HAT + 1213 81 7 0.0920 -9.134375e+00 1.527801e+01 1.055406e+01 # HT + 1214 81 7 0.0920 -1.007214e+01 1.560590e+01 9.077497e+00 # HT + 1215 81 7 0.0920 -1.078958e+01 1.592042e+01 1.067546e+01 # HT + 1216 82 1 -2.2897 -9.909117e+00 -3.793439e+00 1.879500e-01 # CAT + 1217 82 2 -2.3557 -1.055152e+01 -2.549535e+00 1.926740e-01 # CAO + 1218 82 3 -2.3537 -1.042096e+01 -1.690100e+00 -9.047440e-01 # CAM + 1219 82 4 -2.3627 -9.648002e+00 -2.074569e+00 -2.006886e+00 # CAP + 1220 82 3 -2.3537 -9.005600e+00 -3.318473e+00 -2.011610e+00 # CAM + 1221 82 2 -2.3557 -9.136157e+00 -4.177908e+00 -9.141920e-01 # CAO + 1222 82 5 -2.4057 -1.004993e+01 -4.720401e+00 1.371593e+00 # CTT + 1223 82 6 0.1480 -1.114780e+01 -2.252945e+00 1.042897e+00 # HAT + 1224 82 6 0.1480 -1.091653e+01 -7.305170e-01 -9.011000e-01 # HAT + 1225 82 6 0.1480 -9.547286e+00 -1.411576e+00 -2.853466e+00 # HAT + 1226 82 6 0.1480 -8.409316e+00 -3.615063e+00 -2.861834e+00 # HAT + 1227 82 6 0.1480 -8.640590e+00 -5.137491e+00 -9.178370e-01 # HAT + 1228 82 7 0.0920 -1.101763e+01 -4.559403e+00 1.846724e+00 # HT + 1229 82 7 0.0920 -9.978873e+00 -5.754489e+00 1.034380e+00 # HT + 1230 82 7 0.0920 -9.255091e+00 -4.517393e+00 2.089309e+00 # HT + 1231 83 1 -2.2897 -1.083905e+01 -9.379606e+00 -4.000286e+00 # CAT + 1232 83 2 -2.3557 -9.716936e+00 -8.596094e+00 -3.705379e+00 # CAO + 1233 83 3 -2.3537 -9.728335e+00 -7.748314e+00 -2.591314e+00 # CAM + 1234 83 4 -2.3627 -1.086185e+01 -7.684047e+00 -1.772157e+00 # CAP + 1235 83 3 -2.3537 -1.198396e+01 -8.467559e+00 -2.067064e+00 # CAM + 1236 83 2 -2.3557 -1.197256e+01 -9.315338e+00 -3.181128e+00 # CAO + 1237 83 5 -2.4057 -1.082676e+01 -1.029400e+01 -5.201884e+00 # CTT + 1238 83 6 0.1480 -8.842512e+00 -8.645672e+00 -4.337300e+00 # HAT + 1239 83 6 0.1480 -8.862704e+00 -7.143891e+00 -2.363814e+00 # HAT + 1240 83 6 0.1480 -1.087064e+01 -7.030045e+00 -9.127350e-01 # HAT + 1241 83 6 0.1480 -1.285839e+01 -8.417980e+00 -1.435142e+00 # HAT + 1242 83 6 0.1480 -1.283819e+01 -9.919761e+00 -3.408628e+00 # HAT + 1243 83 7 0.0920 -9.807557e+00 -1.062977e+01 -5.393173e+00 # HT + 1244 83 7 0.0920 -1.146299e+01 -1.115764e+01 -5.008419e+00 # HT + 1245 83 7 0.0920 -1.120083e+01 -9.755576e+00 -6.072673e+00 # HT + 1246 84 1 -2.2897 -1.457376e+01 1.395836e+01 8.709069e+00 # CAT + 1247 84 2 -2.3557 -1.507878e+01 1.267616e+01 8.462217e+00 # CAO + 1248 84 3 -2.3537 -1.500554e+01 1.169185e+01 9.455081e+00 # CAM + 1249 84 4 -2.3627 -1.442730e+01 1.198974e+01 1.069479e+01 # CAP + 1250 84 3 -2.3537 -1.392228e+01 1.327194e+01 1.094165e+01 # CAM + 1251 84 2 -2.3557 -1.399551e+01 1.425624e+01 9.948784e+00 # CAO + 1252 84 5 -2.4057 -1.465275e+01 1.502000e+01 7.638195e+00 # CTT + 1253 84 6 0.1480 -1.552485e+01 1.244636e+01 7.505866e+00 # HAT + 1254 84 6 0.1480 -1.539513e+01 1.070273e+01 9.264652e+00 # HAT + 1255 84 6 0.1480 -1.437081e+01 1.123042e+01 1.146072e+01 # HAT + 1256 84 6 0.1480 -1.347620e+01 1.350174e+01 1.189800e+01 # HAT + 1257 84 6 0.1480 -1.360593e+01 1.524536e+01 1.013921e+01 # HAT + 1258 84 7 0.0920 -1.552813e+01 1.484228e+01 7.013521e+00 # HT + 1259 84 7 0.0920 -1.473311e+01 1.600192e+01 8.104532e+00 # HT + 1260 84 7 0.0920 -1.375410e+01 1.498324e+01 7.022420e+00 # HT + 1261 85 1 -2.2897 -4.326090e+00 -1.501734e+01 9.998178e+00 # CAT + 1262 85 2 -2.3557 -5.108654e+00 -1.507744e+01 1.115748e+01 # CAO + 1263 85 3 -2.3537 -6.501509e+00 -1.517717e+01 1.105743e+01 # CAM + 1264 85 4 -2.3627 -7.111800e+00 -1.521679e+01 9.798072e+00 # CAP + 1265 85 3 -2.3537 -6.329236e+00 -1.515669e+01 8.638770e+00 # CAM + 1266 85 2 -2.3557 -4.936381e+00 -1.505697e+01 8.738822e+00 # CAO + 1267 85 5 -2.4057 -2.823797e+00 -1.490978e+01 1.010609e+01 # CTT + 1268 85 6 0.1480 -4.637859e+00 -1.504688e+01 1.212898e+01 # HAT + 1269 85 6 0.1480 -7.105202e+00 -1.522353e+01 1.195175e+01 # HAT + 1270 85 6 0.1480 -8.186288e+00 -1.529373e+01 9.720888e+00 # HAT + 1271 85 6 0.1480 -6.800032e+00 -1.518726e+01 7.667267e+00 # HAT + 1272 85 6 0.1480 -4.332689e+00 -1.501060e+01 7.844503e+00 # HAT + 1273 85 7 0.0920 -2.488210e+00 -1.540379e+01 1.101792e+01 # HT + 1274 85 7 0.0920 -2.361776e+00 -1.538876e+01 9.242836e+00 # HT + 1275 85 7 0.0920 -2.535428e+00 -1.385903e+01 1.013553e+01 # HT + 1276 86 1 -2.2897 -7.760465e+00 8.226135e+00 1.389052e+01 # CAT + 1277 86 2 -2.3557 -7.924327e+00 8.977335e+00 1.506049e+01 # CAO + 1278 86 3 -2.3537 -8.141873e+00 1.035805e+01 1.498114e+01 # CAM + 1279 86 4 -2.3627 -8.195558e+00 1.098757e+01 1.373181e+01 # CAP + 1280 86 3 -2.3537 -8.031696e+00 1.023637e+01 1.256183e+01 # CAM + 1281 86 2 -2.3557 -7.814150e+00 8.855652e+00 1.264119e+01 # CAO + 1282 86 5 -2.4057 -7.525827e+00 6.736935e+00 1.397610e+01 # CTT + 1283 86 6 0.1480 -7.882913e+00 8.491708e+00 1.602426e+01 # HAT + 1284 86 6 0.1480 -8.268281e+00 1.093755e+01 1.588370e+01 # HAT + 1285 86 6 0.1480 -8.363379e+00 1.205269e+01 1.367060e+01 # HAT + 1286 86 6 0.1480 -8.073110e+00 1.072200e+01 1.159806e+01 # HAT + 1287 86 6 0.1480 -7.687742e+00 8.276156e+00 1.173863e+01 # HAT + 1288 86 7 0.0920 -8.016681e+00 6.341779e+00 1.486549e+01 # HT + 1289 86 7 0.0920 -7.935820e+00 6.252474e+00 1.308993e+01 # HT + 1290 86 7 0.0920 -6.455364e+00 6.540037e+00 1.403476e+01 # HT + 1291 87 1 -2.2897 -5.665998e+00 -1.453981e+00 -1.300441e+01 # CAT + 1292 87 2 -2.3557 -4.478425e+00 -1.864129e+00 -1.238679e+01 # CAO + 1293 87 3 -2.3537 -3.242805e+00 -1.473060e+00 -1.291623e+01 # CAM + 1294 87 4 -2.3627 -3.194760e+00 -6.718440e-01 -1.406329e+01 # CAP + 1295 87 3 -2.3537 -4.382333e+00 -2.616960e-01 -1.468091e+01 # CAM + 1296 87 2 -2.3557 -5.617952e+00 -6.527640e-01 -1.415146e+01 # CAO + 1297 87 5 -2.4057 -6.998702e+00 -1.875777e+00 -1.243336e+01 # CTT + 1298 87 6 0.1480 -4.515489e+00 -2.482211e+00 -1.150192e+01 # HAT + 1299 87 6 0.1480 -2.326678e+00 -1.789460e+00 -1.243979e+01 # HAT + 1300 87 6 0.1480 -2.241567e+00 -3.701620e-01 -1.447172e+01 # HAT + 1301 87 6 0.1480 -4.345268e+00 3.563860e-01 -1.556578e+01 # HAT + 1302 87 6 0.1480 -6.534080e+00 -3.363640e-01 -1.462791e+01 # HAT + 1303 87 7 0.0920 -6.909051e+00 -2.000661e+00 -1.135426e+01 # HT + 1304 87 7 0.0920 -7.745366e+00 -1.111623e+00 -1.264938e+01 # HT + 1305 87 7 0.0920 -7.305072e+00 -2.819954e+00 -1.288366e+01 # HT + 1306 88 1 -2.2897 -1.721862e+00 -1.003904e+01 -1.428543e+01 # CAT + 1307 88 2 -2.3557 -2.279951e+00 -1.130601e+01 -1.449359e+01 # CAO + 1308 88 3 -2.3537 -1.677385e+00 -1.243741e+01 -1.393071e+01 # CAM + 1309 88 4 -2.3627 -5.167300e-01 -1.230185e+01 -1.315967e+01 # CAP + 1310 88 3 -2.3537 4.135900e-02 -1.103489e+01 -1.295151e+01 # CAM + 1311 88 2 -2.3557 -5.612070e-01 -9.903480e+00 -1.351439e+01 # CAO + 1312 88 5 -2.4057 -2.371772e+00 -8.818738e+00 -1.489254e+01 # CTT + 1313 88 6 0.1480 -3.175313e+00 -1.141058e+01 -1.508839e+01 # HAT + 1314 88 6 0.1480 -2.107911e+00 -1.341479e+01 -1.409129e+01 # HAT + 1315 88 6 0.1480 -5.189300e-02 -1.317465e+01 -1.272545e+01 # HAT + 1316 88 6 0.1480 9.367220e-01 -1.093031e+01 -1.235671e+01 # HAT + 1317 88 6 0.1480 -1.306810e-01 -8.926105e+00 -1.335381e+01 # HAT + 1318 88 7 0.0920 -3.446204e+00 -8.982247e+00 -1.497598e+01 # HT + 1319 88 7 0.0920 -2.184794e+00 -7.952912e+00 -1.425733e+01 # HT + 1320 88 7 0.0920 -1.954127e+00 -8.638922e+00 -1.588316e+01 # HT + 1321 89 1 -2.2897 -1.216032e+01 -1.089932e+01 1.505688e+01 # CAT + 1322 89 2 -2.3557 -1.178544e+01 -9.550441e+00 1.505823e+01 # CAO + 1323 89 3 -2.3537 -1.276617e+01 -8.551349e+00 1.505863e+01 # CAM + 1324 89 4 -2.3627 -1.412176e+01 -8.901132e+00 1.505766e+01 # CAP + 1325 89 3 -2.3537 -1.449664e+01 -1.025001e+01 1.505631e+01 # CAM + 1326 89 2 -2.3557 -1.351592e+01 -1.124910e+01 1.505592e+01 # CAO + 1327 89 5 -2.4057 -1.110254e+01 -1.197691e+01 1.505645e+01 # CTT + 1328 89 6 0.1480 -1.073969e+01 -9.280609e+00 1.505898e+01 # HAT + 1329 89 6 0.1480 -1.247697e+01 -7.510788e+00 1.505967e+01 # HAT + 1330 89 6 0.1480 -1.487832e+01 -8.130403e+00 1.505797e+01 # HAT + 1331 89 6 0.1480 -1.554239e+01 -1.051984e+01 1.505556e+01 # HAT + 1332 89 6 0.1480 -1.380511e+01 -1.228966e+01 1.505487e+01 # HAT + 1333 89 7 0.0920 -1.021290e+01 -1.161368e+01 1.557094e+01 # HT + 1334 89 7 0.0920 -1.148292e+01 -1.286035e+01 1.556924e+01 # HT + 1335 89 7 0.0920 -1.084716e+01 -1.223567e+01 1.402887e+01 # HT + 1336 90 1 -2.2897 1.840033e+00 -7.284373e+00 -1.384030e+01 # CAT + 1337 90 2 -2.3557 1.841175e+00 -6.950912e+00 -1.248059e+01 # CAO + 1338 90 3 -2.3537 1.062150e+00 -5.882190e+00 -1.202129e+01 # CAM + 1339 90 4 -2.3627 2.819840e-01 -5.146931e+00 -1.292170e+01 # CAP + 1340 90 3 -2.3537 2.808430e-01 -5.480391e+00 -1.428141e+01 # CAM + 1341 90 2 -2.3557 1.059868e+00 -6.549112e+00 -1.474071e+01 # CAO + 1342 90 5 -2.4057 2.680267e+00 -8.437064e+00 -1.433569e+01 # CTT + 1343 90 6 0.1480 2.443016e+00 -7.518112e+00 -1.178599e+01 # HAT + 1344 90 6 0.1480 1.063030e+00 -5.624949e+00 -1.097238e+01 # HAT + 1345 90 6 0.1480 -3.189780e-01 -4.322488e+00 -1.256738e+01 # HAT + 1346 90 6 0.1480 -3.209990e-01 -4.913190e+00 -1.497601e+01 # HAT + 1347 90 6 0.1480 1.058987e+00 -6.806353e+00 -1.578962e+01 # HAT + 1348 90 7 0.0920 2.775980e+00 -9.183011e+00 -1.354670e+01 # HT + 1349 90 7 0.0920 2.202568e+00 -8.888125e+00 -1.520543e+01 # HT + 1350 90 7 0.0920 3.669641e+00 -8.073316e+00 -1.461304e+01 # HT + 1351 91 1 -2.2897 -5.690301e+00 1.122488e+01 -4.040437e+00 # CAT + 1352 91 2 -2.3557 -4.946904e+00 1.004591e+01 -4.172300e+00 # CAO + 1353 91 3 -2.3537 -5.264129e+00 9.127371e+00 -5.180096e+00 # CAM + 1354 91 4 -2.3627 -6.324750e+00 9.387802e+00 -6.056028e+00 # CAP + 1355 91 3 -2.3537 -7.068147e+00 1.056677e+01 -5.924164e+00 # CAM + 1356 91 2 -2.3557 -6.750923e+00 1.148531e+01 -4.916369e+00 # CAO + 1357 91 5 -2.4057 -5.348151e+00 1.221559e+01 -2.953458e+00 # CTT + 1358 91 6 0.1480 -4.128710e+00 9.845008e+00 -3.496582e+00 # HAT + 1359 91 6 0.1480 -4.690651e+00 8.217879e+00 -5.281819e+00 # HAT + 1360 91 6 0.1480 -6.569467e+00 8.679213e+00 -6.833470e+00 # HAT + 1361 91 6 0.1480 -7.886342e+00 1.076768e+01 -6.599884e+00 # HAT + 1362 91 6 0.1480 -7.324401e+00 1.239480e+01 -4.814646e+00 # HAT + 1363 91 7 0.0920 -4.280758e+00 1.216553e+01 -2.738362e+00 # HT + 1364 91 7 0.0920 -5.604752e+00 1.322193e+01 -3.284444e+00 # HT + 1365 91 7 0.0920 -5.911609e+00 1.197549e+01 -2.051811e+00 # HT + 1366 92 1 -2.2897 1.434381e+01 -1.521711e+01 -4.979180e+00 # CAT + 1367 92 2 -2.3557 1.297434e+01 -1.517910e+01 -5.267442e+00 # CAO + 1368 92 3 -2.3537 1.254027e+01 -1.511957e+01 -6.597120e+00 # CAM + 1369 92 4 -2.3627 1.347568e+01 -1.509806e+01 -7.638536e+00 # CAP + 1370 92 3 -2.3537 1.484516e+01 -1.513607e+01 -7.350274e+00 # CAM + 1371 92 2 -2.3557 1.527922e+01 -1.519560e+01 -6.020596e+00 # CAO + 1372 92 5 -2.4057 1.481198e+01 -1.528131e+01 -3.545027e+00 # CTT + 1373 92 6 0.1480 1.225274e+01 -1.519569e+01 -4.464064e+00 # HAT + 1374 92 6 0.1480 1.148382e+01 -1.509025e+01 -6.819494e+00 # HAT + 1375 92 6 0.1480 1.314083e+01 -1.505214e+01 -8.664288e+00 # HAT + 1376 92 6 0.1480 1.556676e+01 -1.511948e+01 -8.153652e+00 # HAT + 1377 92 6 0.1480 1.633567e+01 -1.522493e+01 -5.798222e+00 # HAT + 1378 92 7 0.0920 1.406889e+01 -1.580399e+01 -2.942756e+00 # HT + 1379 92 7 0.0920 1.576048e+01 -1.581610e+01 -3.495506e+00 # HT + 1380 92 7 0.0920 1.494500e+01 -1.427026e+01 -3.160097e+00 # HT + 1381 93 1 -2.2897 -1.238449e+01 -9.611322e+00 1.166292e+01 # CAT + 1382 93 2 -2.3557 -1.351364e+01 -1.039426e+01 1.139453e+01 # CAO + 1383 93 3 -2.3537 -1.478705e+01 -9.929297e+00 1.174414e+01 # CAM + 1384 93 4 -2.3627 -1.493132e+01 -8.681393e+00 1.236214e+01 # CAP + 1385 93 3 -2.3537 -1.380217e+01 -7.898453e+00 1.263053e+01 # CAM + 1386 93 2 -2.3557 -1.252876e+01 -8.363418e+00 1.228092e+01 # CAO + 1387 93 5 -2.4057 -1.101103e+01 -1.011282e+01 1.128584e+01 # CTT + 1388 93 6 0.1480 -1.340235e+01 -1.135693e+01 1.091779e+01 # HAT + 1389 93 6 0.1480 -1.565811e+01 -1.053328e+01 1.153710e+01 # HAT + 1390 93 6 0.1480 -1.591367e+01 -8.322706e+00 1.263184e+01 # HAT + 1391 93 6 0.1480 -1.391346e+01 -6.935784e+00 1.310727e+01 # HAT + 1392 93 6 0.1480 -1.165770e+01 -7.759436e+00 1.248796e+01 # HAT + 1393 93 7 0.0920 -1.108656e+01 -1.075597e+01 1.040906e+01 # HT + 1394 93 7 0.0920 -1.036374e+01 -9.265509e+00 1.105959e+01 # HT + 1395 93 7 0.0920 -1.058992e+01 -1.067950e+01 1.211629e+01 # HT + 1396 94 1 -2.2897 1.312021e+01 -1.378752e+01 2.987183e+00 # CAT + 1397 94 2 -2.3557 1.206443e+01 -1.292926e+01 3.316933e+00 # CAO + 1398 94 3 -2.3537 1.077308e+01 -1.319503e+01 2.846008e+00 # CAM + 1399 94 4 -2.3627 1.053750e+01 -1.431905e+01 2.045333e+00 # CAP + 1400 94 3 -2.3537 1.159328e+01 -1.517730e+01 1.715582e+00 # CAM + 1401 94 2 -2.3557 1.288463e+01 -1.491154e+01 2.186507e+00 # CAO + 1402 94 5 -2.4057 1.451303e+01 -1.350087e+01 3.495109e+00 # CTT + 1403 94 6 0.1480 1.224617e+01 -1.206216e+01 3.934597e+00 # HAT + 1404 94 6 0.1480 9.958623e+00 -1.253294e+01 3.100387e+00 # HAT + 1405 94 6 0.1480 9.541311e+00 -1.452407e+01 1.682048e+00 # HAT + 1406 94 6 0.1480 1.141154e+01 -1.604440e+01 1.097918e+00 # HAT + 1407 94 6 0.1480 1.369909e+01 -1.557362e+01 1.932128e+00 # HAT + 1408 94 7 0.0920 1.445186e+01 -1.298375e+01 4.452683e+00 # HT + 1409 94 7 0.0920 1.505382e+01 -1.443857e+01 3.623047e+00 # HT + 1410 94 7 0.0920 1.504025e+01 -1.287308e+01 2.776767e+00 # HT + 1411 95 1 -2.2897 6.124870e+00 -1.159902e+01 -1.509942e+01 # CAT + 1412 95 2 -2.3557 7.518826e+00 -1.146922e+01 -1.510562e+01 # CAO + 1413 95 3 -2.3537 8.328187e+00 -1.261152e+01 -1.511493e+01 # CAM + 1414 95 4 -2.3627 7.743591e+00 -1.388362e+01 -1.511804e+01 # CAP + 1415 95 3 -2.3537 6.349635e+00 -1.401342e+01 -1.511183e+01 # CAM + 1416 95 2 -2.3557 5.540275e+00 -1.287112e+01 -1.510252e+01 # CAO + 1417 95 5 -2.4057 5.251916e+00 -1.036697e+01 -1.508937e+01 # CTT + 1418 95 6 0.1480 7.969799e+00 -1.048789e+01 -1.510323e+01 # HAT + 1419 95 6 0.1480 9.403524e+00 -1.251139e+01 -1.511972e+01 # HAT + 1420 95 6 0.1480 8.367955e+00 -1.476483e+01 -1.512522e+01 # HAT + 1421 95 6 0.1480 5.898662e+00 -1.499476e+01 -1.511422e+01 # HAT + 1422 95 6 0.1480 4.464937e+00 -1.297126e+01 -1.509773e+01 # HAT + 1423 95 7 0.0920 5.765101e+00 -9.553253e+00 -1.560182e+01 # HT + 1424 95 7 0.0920 4.313015e+00 -1.058213e+01 -1.559954e+01 # HT + 1425 95 7 0.0920 5.046593e+00 -1.007491e+01 -1.405950e+01 # HT + 1426 96 1 -2.2897 8.018714e+00 -6.023042e+00 6.060337e+00 # CAT + 1427 96 2 -2.3557 8.013557e+00 -4.831507e+00 6.795334e+00 # CAO + 1428 96 3 -2.3537 7.171494e+00 -3.779107e+00 6.416674e+00 # CAM + 1429 96 4 -2.3627 6.334588e+00 -3.918241e+00 5.303018e+00 # CAP + 1430 96 3 -2.3537 6.339745e+00 -5.109775e+00 4.568022e+00 # CAM + 1431 96 2 -2.3557 7.181807e+00 -6.162175e+00 4.946681e+00 # CAO + 1432 96 5 -2.4057 8.926939e+00 -7.158131e+00 6.468749e+00 # CTT + 1433 96 6 0.1480 8.659170e+00 -4.724176e+00 7.654440e+00 # HAT + 1434 96 6 0.1480 7.167515e+00 -2.859923e+00 6.983671e+00 # HAT + 1435 96 6 0.1480 5.684996e+00 -3.106389e+00 5.010909e+00 # HAT + 1436 96 6 0.1480 5.694131e+00 -5.217106e+00 3.708915e+00 # HAT + 1437 96 6 0.1480 7.185785e+00 -7.081359e+00 4.379684e+00 # HAT + 1438 96 7 0.0920 9.080333e+00 -7.131256e+00 7.547567e+00 # HT + 1439 96 7 0.0920 8.469901e+00 -8.107851e+00 6.190816e+00 # HT + 1440 96 7 0.0920 9.887120e+00 -7.055818e+00 5.963097e+00 # HT + 1441 97 1 -2.2897 1.159832e+01 -1.139460e+01 -4.402062e+00 # CAT + 1442 97 2 -2.3557 1.161785e+01 -1.181286e+01 -5.737980e+00 # CAO + 1443 97 3 -2.3537 1.109937e+01 -1.098275e+01 -6.739033e+00 # CAM + 1444 97 4 -2.3627 1.056137e+01 -9.734388e+00 -6.404167e+00 # CAP + 1445 97 3 -2.3537 1.054184e+01 -9.316128e+00 -5.068249e+00 # CAM + 1446 97 2 -2.3557 1.106032e+01 -1.014623e+01 -4.067197e+00 # CAO + 1447 97 5 -2.4057 1.215753e+01 -1.228993e+01 -3.322355e+00 # CTT + 1448 97 6 0.1480 1.203288e+01 -1.277589e+01 -5.996305e+00 # HAT + 1449 97 6 0.1480 1.111444e+01 -1.130541e+01 -7.769598e+00 # HAT + 1450 97 6 0.1480 1.016140e+01 -9.094019e+00 -7.176408e+00 # HAT + 1451 97 6 0.1480 1.012681e+01 -8.353102e+00 -4.809925e+00 # HAT + 1452 97 6 0.1480 1.104525e+01 -9.823576e+00 -3.036631e+00 # HAT + 1453 97 7 0.0920 1.295923e+01 -1.290170e+01 -3.736023e+00 # HT + 1454 97 7 0.0920 1.255005e+01 -1.167854e+01 -2.509812e+00 # HT + 1455 97 7 0.0920 1.136756e+01 -1.293677e+01 -2.940732e+00 # HT + 1456 98 1 -2.2897 1.097270e+01 -1.040427e+01 7.794839e+00 # CAT + 1457 98 2 -2.3557 9.768431e+00 -1.080133e+01 7.201475e+00 # CAO + 1458 98 3 -2.3537 9.740620e+00 -1.191187e+01 6.349457e+00 # CAM + 1459 98 4 -2.3627 1.091708e+01 -1.262535e+01 6.090803e+00 # CAP + 1460 98 3 -2.3537 1.212134e+01 -1.222828e+01 6.684167e+00 # CAM + 1461 98 2 -2.3557 1.214916e+01 -1.111775e+01 7.536185e+00 # CAO + 1462 98 5 -2.4057 1.100270e+01 -9.206479e+00 8.713800e+00 # CTT + 1463 98 6 0.1480 8.860879e+00 -1.025094e+01 7.401008e+00 # HAT + 1464 98 6 0.1480 8.811613e+00 -1.221818e+01 5.891719e+00 # HAT + 1465 98 6 0.1480 1.089562e+01 -1.348205e+01 5.433532e+00 # HAT + 1466 98 6 0.1480 1.302890e+01 -1.277868e+01 6.484634e+00 # HAT + 1467 98 6 0.1480 1.307816e+01 -1.081144e+01 7.993922e+00 # HAT + 1468 98 7 0.0920 1.003925e+01 -9.107301e+00 9.213841e+00 # HT + 1469 98 7 0.0920 1.178650e+01 -9.339522e+00 9.459490e+00 # HT + 1470 98 7 0.0920 1.120402e+01 -8.306753e+00 8.132370e+00 # HT + 1471 99 1 -2.2897 5.902108e+00 -1.280254e+01 -5.594853e+00 # CAT + 1472 99 2 -2.3557 6.108247e+00 -1.215230e+01 -6.817429e+00 # CAO + 1473 99 3 -2.3537 5.895951e+00 -1.077236e+01 -6.920873e+00 # CAM + 1474 99 4 -2.3627 5.477516e+00 -1.004266e+01 -5.801742e+00 # CAP + 1475 99 3 -2.3537 5.271377e+00 -1.069290e+01 -4.579166e+00 # CAM + 1476 99 2 -2.3557 5.483673e+00 -1.207284e+01 -4.475722e+00 # CAO + 1477 99 5 -2.4057 6.131085e+00 -1.429090e+01 -5.483281e+00 # CTT + 1478 99 6 0.1480 6.431040e+00 -1.271520e+01 -7.680759e+00 # HAT + 1479 99 6 0.1480 6.054972e+00 -1.027074e+01 -7.864003e+00 # HAT + 1480 99 6 0.1480 5.313744e+00 -8.978137e+00 -5.881541e+00 # HAT + 1481 99 6 0.1480 4.948584e+00 -1.012999e+01 -3.715835e+00 # HAT + 1482 99 6 0.1480 5.324652e+00 -1.257446e+01 -3.532592e+00 # HAT + 1483 99 7 0.0920 6.905706e+00 -1.459368e+01 -6.187828e+00 # HT + 1484 99 7 0.0920 6.447323e+00 -1.453537e+01 -4.469217e+00 # HT + 1485 99 7 0.0920 5.205750e+00 -1.481955e+01 -5.712147e+00 # HT + 1486 100 1 -2.2897 5.216360e-01 7.390706e+00 3.157980e-01 # CAT + 1487 100 2 -2.3557 -6.668380e-01 6.672686e+00 4.946240e-01 # CAO + 1488 100 3 -2.3537 -7.306110e-01 5.651322e+00 1.450003e+00 # CAM + 1489 100 4 -2.3627 3.940880e-01 5.347977e+00 2.226554e+00 # CAP + 1490 100 3 -2.3537 1.582561e+00 6.065997e+00 2.047728e+00 # CAM + 1491 100 2 -2.3557 1.646335e+00 7.087361e+00 1.092350e+00 # CAO + 1492 100 5 -2.4057 5.904210e-01 8.492320e+00 -7.146450e-01 # CTT + 1493 100 6 0.1480 -1.534463e+00 6.906695e+00 -1.044300e-01 # HAT + 1494 100 6 0.1480 -1.647434e+00 5.097421e+00 1.587954e+00 # HAT + 1495 100 6 0.1480 3.448910e-01 4.560067e+00 2.963560e+00 # HAT + 1496 100 6 0.1480 2.450187e+00 5.831987e+00 2.646783e+00 # HAT + 1497 100 6 0.1480 2.563158e+00 7.641262e+00 9.543990e-01 # HAT + 1498 100 7 0.0920 -3.941800e-01 8.945800e+00 -8.287500e-01 # HT + 1499 100 7 0.0920 1.303490e+00 9.250136e+00 -3.900710e-01 # HT + 1500 100 7 0.0920 9.116740e-01 8.077362e+00 -1.670001e+00 # HT + 1501 101 1 -2.2897 3.742060e+00 9.359838e+00 -1.051156e+01 # CAT + 1502 101 2 -2.3557 3.067834e+00 9.013687e+00 -1.168867e+01 # CAO + 1503 101 3 -2.3537 3.009054e+00 7.674891e+00 -1.209385e+01 # CAM + 1504 101 4 -2.3627 3.624502e+00 6.682247e+00 -1.132192e+01 # CAP + 1505 101 3 -2.3537 4.298729e+00 7.028398e+00 -1.014481e+01 # CAM + 1506 101 2 -2.3557 4.357508e+00 8.367192e+00 -9.739626e+00 # CAO + 1507 101 5 -2.4057 3.805458e+00 1.080382e+01 -1.007454e+01 # CTT + 1508 101 6 0.1480 2.593060e+00 9.779441e+00 -1.228416e+01 # HAT + 1509 101 6 0.1480 2.488937e+00 7.407861e+00 -1.300191e+01 # HAT + 1510 101 6 0.1480 3.579158e+00 5.649462e+00 -1.163449e+01 # HAT + 1511 101 6 0.1480 4.773503e+00 6.262642e+00 -9.549317e+00 # HAT + 1512 101 6 0.1480 4.877626e+00 8.634223e+00 -8.831567e+00 # HAT + 1513 101 7 0.0920 2.912960e+00 1.132726e+01 -1.041742e+01 # HT + 1514 101 7 0.0920 3.859470e+00 1.085279e+01 -8.986983e+00 # HT + 1515 101 7 0.0920 4.689772e+00 1.127525e+01 -1.050332e+01 # HT + 1516 102 1 -2.2897 5.790821e+00 1.743258e+00 -1.151733e+01 # CAT + 1517 102 2 -2.3557 6.762540e+00 1.054323e+00 -1.225295e+01 # CAO + 1518 102 3 -2.3537 7.158187e+00 -2.298010e-01 -1.185990e+01 # CAM + 1519 102 4 -2.3627 6.582116e+00 -8.249900e-01 -1.073123e+01 # CAP + 1520 102 3 -2.3537 5.610397e+00 -1.360550e-01 -9.995616e+00 # CAM + 1521 102 2 -2.3557 5.214749e+00 1.148068e+00 -1.038867e+01 # CAO + 1522 102 5 -2.4057 5.364088e+00 3.128277e+00 -1.194127e+01 # CTT + 1523 102 6 0.1480 7.206939e+00 1.513469e+00 -1.312364e+01 # HAT + 1524 102 6 0.1480 7.907799e+00 -7.612650e-01 -1.242737e+01 # HAT + 1525 102 6 0.1480 6.887329e+00 -1.815600e+00 -1.042802e+01 # HAT + 1526 102 6 0.1480 5.165998e+00 -5.952020e-01 -9.124929e+00 # HAT + 1527 102 6 0.1480 4.465138e+00 1.679532e+00 -9.821192e+00 # HAT + 1528 102 7 0.0920 5.461378e+00 3.223926e+00 -1.302270e+01 # HT + 1529 102 7 0.0920 4.325433e+00 3.292727e+00 -1.165447e+01 # HT + 1530 102 7 0.0920 5.996975e+00 3.869380e+00 -1.145309e+01 # HT + 1531 103 1 -2.2897 1.440694e+01 -6.070601e+00 1.167603e+01 # CAT + 1532 103 2 -2.3557 1.413987e+01 -7.085700e+00 1.260244e+01 # CAO + 1533 103 3 -2.3537 1.447403e+01 -6.908831e+00 1.395042e+01 # CAM + 1534 103 4 -2.3627 1.507527e+01 -5.716864e+00 1.437199e+01 # CAP + 1535 103 3 -2.3537 1.534235e+01 -4.701764e+00 1.344557e+01 # CAM + 1536 103 2 -2.3557 1.500819e+01 -4.878633e+00 1.209760e+01 # CAO + 1537 103 5 -2.4057 1.404652e+01 -6.261366e+00 1.022213e+01 # CTT + 1538 103 6 0.1480 1.367605e+01 -8.005218e+00 1.227723e+01 # HAT + 1539 103 6 0.1480 1.426800e+01 -7.691908e+00 1.466508e+01 # HAT + 1540 103 6 0.1480 1.533306e+01 -5.580422e+00 1.541186e+01 # HAT + 1541 103 6 0.1480 1.580617e+01 -3.782246e+00 1.377078e+01 # HAT + 1542 103 6 0.1480 1.521422e+01 -4.095556e+00 1.138293e+01 # HAT + 1543 103 7 0.0920 1.317731e+01 -6.914573e+00 1.014543e+01 # HT + 1544 103 7 0.0920 1.381458e+01 -5.294776e+00 9.774916e+00 # HT + 1545 103 7 0.0920 1.488714e+01 -6.712652e+00 9.695068e+00 # HT + 1546 104 1 -2.2897 -2.482202e+00 1.402149e+01 1.418476e+01 # CAT + 1547 104 2 -2.3557 -1.144630e+00 1.434808e+01 1.443822e+01 # CAO + 1548 104 3 -2.3537 -1.453870e-01 1.395269e+01 1.354090e+01 # CAM + 1549 104 4 -2.3627 -4.837150e-01 1.323071e+01 1.239013e+01 # CAP + 1550 104 3 -2.3537 -1.821287e+00 1.290411e+01 1.213667e+01 # CAM + 1551 104 2 -2.3557 -2.820530e+00 1.329950e+01 1.303399e+01 # CAO + 1552 104 5 -2.4057 -3.559957e+00 1.444794e+01 1.515258e+01 # CTT + 1553 104 6 0.1480 -8.836330e-01 1.490503e+01 1.532595e+01 # HAT + 1554 104 6 0.1480 8.864550e-01 1.420463e+01 1.373642e+01 # HAT + 1555 104 6 0.1480 2.871300e-01 1.292569e+01 1.169791e+01 # HAT + 1556 104 6 0.1480 -2.082284e+00 1.234716e+01 1.124893e+01 # HAT + 1557 104 6 0.1480 -3.852372e+00 1.304756e+01 1.283847e+01 # HAT + 1558 104 7 0.0920 -3.263036e+00 1.537540e+01 1.564224e+01 # HT + 1559 104 7 0.0920 -4.493003e+00 1.460583e+01 1.461166e+01 # HT + 1560 104 7 0.0920 -3.702920e+00 1.367087e+01 1.590347e+01 # HT + 1561 105 1 -2.2897 -1.333497e+01 8.938620e-01 8.000506e+00 # CAT + 1562 105 2 -2.3557 -1.282236e+01 -3.141580e-01 7.512741e+00 # CAO + 1563 105 3 -2.3537 -1.327348e+01 -8.226600e-01 6.288849e+00 # CAM + 1564 105 4 -2.3627 -1.423722e+01 -1.231420e-01 5.552723e+00 # CAP + 1565 105 3 -2.3537 -1.474983e+01 1.084878e+00 6.040489e+00 # CAM + 1566 105 2 -2.3557 -1.429871e+01 1.593380e+00 7.264380e+00 # CAO + 1567 105 5 -2.4057 -1.284840e+01 1.442318e+00 9.320561e+00 # CTT + 1568 105 6 0.1480 -1.207890e+01 -8.537860e-01 8.080609e+00 # HAT + 1569 105 6 0.1480 -1.287804e+01 -1.754561e+00 5.912572e+00 # HAT + 1570 105 6 0.1480 -1.458523e+01 -5.154150e-01 4.608578e+00 # HAT + 1571 105 6 0.1480 -1.549329e+01 1.624507e+00 5.472620e+00 # HAT + 1572 105 6 0.1480 -1.469415e+01 2.525282e+00 7.640656e+00 # HAT + 1573 105 7 0.0920 -1.181698e+01 1.130972e+00 9.485945e+00 # HT + 1574 105 7 0.0920 -1.290050e+01 2.530941e+00 9.303670e+00 # HT + 1575 105 7 0.0920 -1.347598e+01 1.061508e+00 1.012631e+01 # HT + 1576 106 1 -2.2897 -1.090187e+01 -1.510898e+01 -2.175142e+00 # CAT + 1577 106 2 -2.3557 -9.518208e+00 -1.529910e+01 -2.271776e+00 # CAO + 1578 106 3 -2.3537 -8.743893e+00 -1.540864e+01 -1.110553e+00 # CAM + 1579 106 4 -2.3627 -9.353240e+00 -1.532806e+01 1.473030e-01 # CAP + 1580 106 3 -2.3537 -1.073690e+01 -1.513795e+01 2.439370e-01 # CAM + 1581 106 2 -2.3557 -1.151121e+01 -1.502841e+01 -9.172850e-01 # CAO + 1582 106 5 -2.4057 -1.173702e+01 -1.499084e+01 -3.427603e+00 # CTT + 1583 106 6 0.1480 -9.048140e+00 -1.536126e+01 -3.242123e+00 # HAT + 1584 106 6 0.1480 -7.676498e+00 -1.555530e+01 -1.185100e+00 # HAT + 1585 106 6 0.1480 -8.755912e+00 -1.541257e+01 1.043104e+00 # HAT + 1586 106 6 0.1480 -1.120697e+01 -1.507579e+01 1.214285e+00 # HAT + 1587 106 6 0.1480 -1.257861e+01 -1.488175e+01 -8.427380e-01 # HAT + 1588 106 7 0.0920 -1.127693e+01 -1.557064e+01 -4.227756e+00 # HT + 1589 106 7 0.0920 -1.273963e+01 -1.537198e+01 -3.233676e+00 # HT + 1590 106 7 0.0920 -1.179822e+01 -1.394448e+01 -3.726759e+00 # HT + 1591 107 1 -2.2897 1.485156e+01 -8.683868e+00 3.837336e+00 # CAT + 1592 107 2 -2.3557 1.448918e+01 -9.659552e+00 2.901002e+00 # CAO + 1593 107 3 -2.3537 1.461091e+01 -9.395029e+00 1.531618e+00 # CAM + 1594 107 4 -2.3627 1.509501e+01 -8.154824e+00 1.098569e+00 # CAP + 1595 107 3 -2.3537 1.545739e+01 -7.179140e+00 2.034904e+00 # CAM + 1596 107 2 -2.3557 1.533567e+01 -7.443662e+00 3.404287e+00 # CAO + 1597 107 5 -2.4057 1.472027e+01 -8.969174e+00 5.314314e+00 # CTT + 1598 107 6 0.1480 1.411573e+01 -1.061628e+01 3.235068e+00 # HAT + 1599 107 6 0.1480 1.433136e+01 -1.014770e+01 8.093030e-01 # HAT + 1600 107 6 0.1480 1.518891e+01 -7.950763e+00 4.218700e-02 # HAT + 1601 107 6 0.1480 1.583085e+01 -6.222410e+00 1.700837e+00 # HAT + 1602 107 6 0.1480 1.561522e+01 -6.690992e+00 4.126602e+00 # HAT + 1603 107 7 0.0920 1.485736e+01 -1.003575e+01 5.492456e+00 # HT + 1604 107 7 0.0920 1.547861e+01 -8.409473e+00 5.861824e+00 # HT + 1605 107 7 0.0920 1.372995e+01 -8.668546e+00 5.656340e+00 # HT + 1606 108 1 -2.2897 7.053604e+00 -1.198305e+00 1.433600e+01 # CAT + 1607 108 2 -2.3557 5.850128e+00 -8.496370e-01 1.371143e+01 # CAO + 1608 108 3 -2.3537 5.410047e+00 4.792340e-01 1.373219e+01 # CAM + 1609 108 4 -2.3627 6.173441e+00 1.459437e+00 1.437750e+01 # CAP + 1610 108 3 -2.3537 7.376917e+00 1.110769e+00 1.500206e+01 # CAM + 1611 108 2 -2.3557 7.816999e+00 -2.181010e-01 1.498131e+01 # CAO + 1612 108 5 -2.4057 7.528264e+00 -2.631586e+00 1.431361e+01 # CTT + 1613 108 6 0.1480 5.261224e+00 -1.605793e+00 1.321362e+01 # HAT + 1614 108 6 0.1480 4.481651e+00 7.482070e-01 1.325038e+01 # HAT + 1615 108 6 0.1480 5.833950e+00 2.484566e+00 1.439351e+01 # HAT + 1616 108 6 0.1480 7.965822e+00 1.866926e+00 1.549988e+01 # HAT + 1617 108 6 0.1480 8.745395e+00 -4.870740e-01 1.546311e+01 # HAT + 1618 108 7 0.0920 7.174268e+00 -3.117948e+00 1.340463e+01 # HT + 1619 108 7 0.0920 8.617781e+00 -2.654456e+00 1.433661e+01 # HT + 1620 108 7 0.0920 7.135865e+00 -3.158447e+00 1.518340e+01 # HT + 1621 109 1 -2.2897 -5.062468e+00 -8.672008e+00 -5.149188e+00 # CAT + 1622 109 2 -2.3557 -5.546499e+00 -9.500329e+00 -6.168795e+00 # CAO + 1623 109 3 -2.3537 -4.847095e+00 -9.604849e+00 -7.377063e+00 # CAM + 1624 109 4 -2.3627 -3.663660e+00 -8.881048e+00 -7.565723e+00 # CAP + 1625 109 3 -2.3537 -3.179628e+00 -8.052728e+00 -6.546116e+00 # CAM + 1626 109 2 -2.3557 -3.879032e+00 -7.948208e+00 -5.337849e+00 # CAO + 1627 109 5 -2.4057 -5.816824e+00 -8.559276e+00 -3.845986e+00 # CTT + 1628 109 6 0.1480 -6.459435e+00 -1.005869e+01 -6.023257e+00 # HAT + 1629 109 6 0.1480 -5.220491e+00 -1.024384e+01 -8.163617e+00 # HAT + 1630 109 6 0.1480 -3.124119e+00 -8.961678e+00 -8.497815e+00 # HAT + 1631 109 6 0.1480 -2.266692e+00 -7.494367e+00 -6.691654e+00 # HAT + 1632 109 6 0.1480 -3.505636e+00 -7.309217e+00 -4.551295e+00 # HAT + 1633 109 7 0.0920 -6.339824e+00 -9.494515e+00 -3.646235e+00 # HT + 1634 109 7 0.0920 -5.116047e+00 -8.355392e+00 -3.036392e+00 # HT + 1635 109 7 0.0920 -6.539911e+00 -7.746431e+00 -3.913271e+00 # HT + 1636 110 1 -2.2897 7.826080e-01 -1.315461e+01 9.963484e+00 # CAT + 1637 110 2 -2.3557 -7.975300e-02 -1.240422e+01 9.155251e+00 # CAO + 1638 110 3 -2.3537 7.728100e-02 -1.101605e+01 9.064012e+00 # CAM + 1639 110 4 -2.3627 1.096675e+00 -1.037827e+01 9.781006e+00 # CAP + 1640 110 3 -2.3537 1.959035e+00 -1.112867e+01 1.058924e+01 # CAM + 1641 110 2 -2.3557 1.802002e+00 -1.251684e+01 1.068048e+01 # CAO + 1642 110 5 -2.4057 6.132360e-01 -1.465185e+01 1.006189e+01 # CTT + 1643 110 6 0.1480 -8.661420e-01 -1.289621e+01 8.602142e+00 # HAT + 1644 110 6 0.1480 -5.879680e-01 -1.043717e+01 8.440518e+00 # HAT + 1645 110 6 0.1480 1.217816e+00 -9.307398e+00 9.710622e+00 # HAT + 1646 110 6 0.1480 2.745425e+00 -1.063667e+01 1.114235e+01 # HAT + 1647 110 6 0.1480 2.467251e+00 -1.309572e+01 1.130397e+01 # HAT + 1648 110 7 0.0920 2.007540e-01 -1.503353e+01 9.127930e+00 # HT + 1649 110 7 0.0920 1.581799e+00 -1.511618e+01 1.024732e+01 # HT + 1650 110 7 0.0920 -6.528200e-02 -1.488817e+01 1.088157e+01 # HT + 1651 111 1 -2.2897 -1.291260e+01 -8.264540e-01 -9.041030e+00 # CAT + 1652 111 2 -2.3557 -1.280581e+01 -3.265760e-01 -7.737680e+00 # CAO + 1653 111 3 -2.3537 -1.336279e+01 -1.037064e+00 -6.667642e+00 # CAM + 1654 111 4 -2.3627 -1.402655e+01 -2.247430e+00 -6.900953e+00 # CAP + 1655 111 3 -2.3537 -1.413334e+01 -2.747308e+00 -8.204302e+00 # CAM + 1656 111 2 -2.3557 -1.357636e+01 -2.036820e+00 -9.274340e+00 # CAO + 1657 111 5 -2.4057 -1.231185e+01 -6.014200e-02 -1.019514e+01 # CTT + 1658 111 6 0.1480 -1.229377e+01 6.071350e-01 -7.557698e+00 # HAT + 1659 111 6 0.1480 -1.328041e+01 -6.514440e-01 -5.662201e+00 # HAT + 1660 111 6 0.1480 -1.445622e+01 -2.795521e+00 -6.075494e+00 # HAT + 1661 111 6 0.1480 -1.464538e+01 -3.681019e+00 -8.384284e+00 # HAT + 1662 111 6 0.1480 -1.365873e+01 -2.422440e+00 -1.027978e+01 # HAT + 1663 111 7 0.0920 -1.144219e+01 4.977990e-01 -9.848044e+00 # HT + 1664 111 7 0.0920 -1.200770e+01 -7.573720e-01 -1.097582e+01 # HT + 1665 111 7 0.0920 -1.305142e+01 6.331000e-01 -1.059585e+01 # HT + 1666 112 1 -2.2897 3.669180e+00 -1.289656e+01 1.859004e+00 # CAT + 1667 112 2 -2.3557 3.066123e+00 -1.258217e+01 6.352890e-01 # CAO + 1668 112 3 -2.3537 3.856992e+00 -1.222813e+01 -4.643390e-01 # CAM + 1669 112 4 -2.3627 5.250918e+00 -1.218848e+01 -3.402530e-01 # CAP + 1670 112 3 -2.3537 5.853976e+00 -1.250288e+01 8.834620e-01 # CAM + 1671 112 2 -2.3557 5.063107e+00 -1.285692e+01 1.983090e+00 # CAO + 1672 112 5 -2.4057 2.816172e+00 -1.327842e+01 3.045032e+00 # CTT + 1673 112 6 0.1480 1.990809e+00 -1.261275e+01 5.395650e-01 # HAT + 1674 112 6 0.1480 3.391777e+00 -1.198559e+01 -1.408348e+00 # HAT + 1675 112 6 0.1480 5.861018e+00 -1.191537e+01 -1.188538e+00 # HAT + 1676 112 6 0.1480 6.929291e+00 -1.247229e+01 9.791860e-01 # HAT + 1677 112 6 0.1480 5.528323e+00 -1.309945e+01 2.927099e+00 # HAT + 1678 112 7 0.0920 1.904314e+00 -1.376323e+01 2.696357e+00 # HT + 1679 112 7 0.0920 3.369928e+00 -1.396487e+01 3.685527e+00 # HT + 1680 112 7 0.0920 2.557650e+00 -1.238319e+01 3.610567e+00 # HT + 1681 113 1 -2.2897 2.691100e+00 -3.765048e+00 1.065112e+01 # CAT + 1682 113 2 -2.3557 3.376504e+00 -2.573420e+00 1.038608e+01 # CAO + 1683 113 3 -2.3537 3.142258e+00 -1.440821e+00 1.117498e+01 # CAM + 1684 113 4 -2.3627 2.222609e+00 -1.499851e+00 1.222890e+01 # CAP + 1685 113 3 -2.3537 1.537206e+00 -2.691479e+00 1.249394e+01 # CAM + 1686 113 2 -2.3557 1.771451e+00 -3.824078e+00 1.170505e+01 # CAO + 1687 113 5 -2.4057 2.943750e+00 -4.986637e+00 9.800245e+00 # CTT + 1688 113 6 0.1480 4.085947e+00 -2.527883e+00 9.573056e+00 # HAT + 1689 113 6 0.1480 3.670999e+00 -5.215650e-01 1.097052e+01 # HAT + 1690 113 6 0.1480 2.041906e+00 -6.261320e-01 1.283748e+01 # HAT + 1691 113 6 0.1480 8.277620e-01 -2.737016e+00 1.330697e+01 # HAT + 1692 113 6 0.1480 1.242710e+00 -4.743334e+00 1.190950e+01 # HAT + 1693 113 7 0.0920 3.968988e+00 -4.966915e+00 9.430650e+00 # HT + 1694 113 7 0.0920 2.791017e+00 -5.884790e+00 1.039865e+01 # HT + 1695 113 7 0.0920 2.253882e+00 -4.991268e+00 8.956349e+00 # HT + 1696 114 1 -2.2897 1.480026e+01 7.773135e+00 -6.883086e+00 # CAT + 1697 114 2 -2.3557 1.483961e+01 9.031244e+00 -7.495959e+00 # CAO + 1698 114 3 -2.3537 1.500052e+01 9.129373e+00 -8.883216e+00 # CAM + 1699 114 4 -2.3627 1.512208e+01 7.969393e+00 -9.657598e+00 # CAP + 1700 114 3 -2.3537 1.508273e+01 6.711284e+00 -9.044725e+00 # CAM + 1701 114 2 -2.3557 1.492182e+01 6.613154e+00 -7.657469e+00 # CAO + 1702 114 5 -2.4057 1.462671e+01 7.667296e+00 -5.386832e+00 # CTT + 1703 114 6 0.1480 1.474583e+01 9.926085e+00 -6.898579e+00 # HAT + 1704 114 6 0.1480 1.503087e+01 1.009991e+01 -9.356003e+00 # HAT + 1705 114 6 0.1480 1.524621e+01 8.045092e+00 -1.072777e+01 # HAT + 1706 114 6 0.1480 1.517651e+01 5.816442e+00 -9.642106e+00 # HAT + 1707 114 6 0.1480 1.489147e+01 5.642613e+00 -7.184681e+00 # HAT + 1708 114 7 0.0920 1.404468e+01 8.515801e+00 -5.027129e+00 # HT + 1709 114 7 0.0920 1.410502e+01 6.741132e+00 -5.145663e+00 # HT + 1710 114 7 0.0920 1.560496e+01 7.668446e+00 -4.906090e+00 # HT + 1711 115 1 -2.2897 8.921963e+00 3.704670e-01 8.737032e+00 # CAT + 1712 115 2 -2.3557 9.429860e+00 -9.116820e-01 8.978142e+00 # CAO + 1713 115 3 -2.3537 1.039505e+01 -1.106532e+00 9.973352e+00 # CAM + 1714 115 4 -2.3627 1.085234e+01 -1.923400e-02 1.072745e+01 # CAP + 1715 115 3 -2.3537 1.034445e+01 1.262915e+00 1.048634e+01 # CAM + 1716 115 2 -2.3557 9.379256e+00 1.457766e+00 9.491131e+00 # CAO + 1717 115 5 -2.4057 7.880937e+00 5.806270e-01 7.663628e+00 # CTT + 1718 115 6 0.1480 9.077092e+00 -1.750455e+00 8.396409e+00 # HAT + 1719 115 6 0.1480 1.078686e+01 -2.095618e+00 1.015935e+01 # HAT + 1720 115 6 0.1480 1.159692e+01 -1.695470e-01 1.149518e+01 # HAT + 1721 115 6 0.1480 1.069721e+01 2.101689e+00 1.106807e+01 # HAT + 1722 115 6 0.1480 8.987449e+00 2.446852e+00 9.305132e+00 # HAT + 1723 115 7 0.0920 7.276682e+00 -3.207680e-01 7.561331e+00 # HT + 1724 115 7 0.0920 7.239543e+00 1.418202e+00 7.937820e+00 # HT + 1725 115 7 0.0920 8.374047e+00 7.963680e-01 6.715789e+00 # HT + 1726 116 1 -2.2897 -8.783770e+00 2.631318e+00 4.578235e+00 # CAT + 1727 116 2 -2.3557 -9.809750e+00 3.577836e+00 4.471148e+00 # CAO + 1728 116 3 -2.3537 -1.114535e+01 3.180924e+00 4.607636e+00 # CAM + 1729 116 4 -2.3627 -1.145497e+01 1.837493e+00 4.851210e+00 # CAP + 1730 116 3 -2.3537 -1.042899e+01 8.909750e-01 4.958296e+00 # CAM + 1731 116 2 -2.3557 -9.093392e+00 1.287887e+00 4.821809e+00 # CAO + 1732 116 5 -2.4057 -7.343228e+00 3.059416e+00 4.431024e+00 # CTT + 1733 116 6 0.1480 -9.570899e+00 4.614197e+00 4.283249e+00 # HAT + 1734 116 6 0.1480 -1.193682e+01 3.911095e+00 4.525026e+00 # HAT + 1735 116 6 0.1480 -1.248530e+01 1.531303e+00 4.956500e+00 # HAT + 1736 116 6 0.1480 -1.066784e+01 -1.453870e-01 5.146196e+00 # HAT + 1737 116 6 0.1480 -8.301921e+00 5.577150e-01 4.904418e+00 # HAT + 1738 116 7 0.0920 -7.232752e+00 4.088554e+00 4.772741e+00 # HT + 1739 116 7 0.0920 -6.707007e+00 2.407929e+00 5.030095e+00 # HT + 1740 116 7 0.0920 -7.048587e+00 2.991229e+00 3.383819e+00 # HT + 1741 117 1 -2.2897 9.838466e+00 7.528724e+00 3.793763e+00 # CAT + 1742 117 2 -2.3557 1.040992e+01 6.412119e+00 4.415559e+00 # CAO + 1743 117 3 -2.3537 1.053779e+01 6.375987e+00 5.809240e+00 # CAM + 1744 117 4 -2.3627 1.009419e+01 7.456458e+00 6.581124e+00 # CAP + 1745 117 3 -2.3537 9.522736e+00 8.573063e+00 5.959328e+00 # CAM + 1746 117 2 -2.3557 9.394872e+00 8.609195e+00 4.565648e+00 # CAO + 1747 117 5 -2.4057 9.700556e+00 7.567695e+00 2.290580e+00 # CTT + 1748 117 6 0.1480 1.075213e+01 5.578613e+00 3.820106e+00 # HAT + 1749 117 6 0.1480 1.097863e+01 5.514607e+00 6.288912e+00 # HAT + 1750 117 6 0.1480 1.019283e+01 7.428585e+00 7.656249e+00 # HAT + 1751 117 6 0.1480 9.180535e+00 9.406569e+00 6.554782e+00 # HAT + 1752 117 6 0.1480 8.954032e+00 9.470576e+00 4.085976e+00 # HAT + 1753 117 7 0.0920 9.575607e+00 6.553868e+00 1.910259e+00 # HT + 1754 117 7 0.0920 8.830646e+00 8.166332e+00 2.020410e+00 # HT + 1755 117 7 0.0920 1.059572e+01 8.011056e+00 1.854447e+00 # HT + 1756 118 1 -2.2897 -1.442953e+01 3.205871e+00 1.871362e+00 # CAT + 1757 118 2 -2.3557 -1.524982e+01 4.269017e+00 1.475329e+00 # CAO + 1758 118 3 -2.3537 -1.472075e+01 5.561214e+00 1.373811e+00 # CAM + 1759 118 4 -2.3627 -1.337138e+01 5.790264e+00 1.668325e+00 # CAP + 1760 118 3 -2.3537 -1.255109e+01 4.727119e+00 2.064358e+00 # CAM + 1761 118 2 -2.3557 -1.308016e+01 3.434923e+00 2.165876e+00 # CAO + 1762 118 5 -2.4057 -1.500018e+01 1.812145e+00 1.980856e+00 # CTT + 1763 118 6 0.1480 -1.629077e+01 4.092320e+00 1.248133e+00 # HAT + 1764 118 6 0.1480 -1.535354e+01 6.381355e+00 1.068300e+00 # HAT + 1765 118 6 0.1480 -1.296323e+01 6.787102e+00 1.590011e+00 # HAT + 1766 118 6 0.1480 -1.151014e+01 4.903816e+00 2.291554e+00 # HAT + 1767 118 6 0.1480 -1.244736e+01 2.614782e+00 2.471387e+00 # HAT + 1768 118 7 0.0920 -1.581163e+01 1.693768e+00 1.262782e+00 # HT + 1769 118 7 0.0920 -1.421929e+01 1.081615e+00 1.769584e+00 # HT + 1770 118 7 0.0920 -1.538212e+01 1.653555e+00 2.989353e+00 # HT + 1771 119 1 -2.2897 -1.115158e+01 -1.425992e+01 6.732243e+00 # CAT + 1772 119 2 -2.3557 -1.196293e+01 -1.435384e+01 5.595186e+00 # CAO + 1773 119 3 -2.3537 -1.143741e+01 -1.485937e+01 4.400083e+00 # CAM + 1774 119 4 -2.3627 -1.010054e+01 -1.527098e+01 4.342037e+00 # CAP + 1775 119 3 -2.3537 -9.289195e+00 -1.517705e+01 5.479094e+00 # CAM + 1776 119 2 -2.3557 -9.814715e+00 -1.467153e+01 6.674196e+00 # CAO + 1777 119 5 -2.4057 -1.171839e+01 -1.371467e+01 8.021246e+00 # CTT + 1778 119 6 0.1480 -1.299422e+01 -1.403632e+01 5.639964e+00 # HAT + 1779 119 6 0.1480 -1.206330e+01 -1.493182e+01 3.522925e+00 # HAT + 1780 119 6 0.1480 -9.695138e+00 -1.566095e+01 3.420100e+00 # HAT + 1781 119 6 0.1480 -8.257898e+00 -1.549458e+01 5.434315e+00 # HAT + 1782 119 6 0.1480 -9.188820e+00 -1.459908e+01 7.551354e+00 # HAT + 1783 119 7 0.0920 -1.278327e+01 -1.394104e+01 8.074971e+00 # HT + 1784 119 7 0.0920 -1.120667e+01 -1.417420e+01 8.866872e+00 # HT + 1785 119 7 0.0920 -1.157497e+01 -1.263464e+01 8.053691e+00 # HT + 1786 120 1 -2.2897 1.928003e+00 2.853704e+00 7.037061e+00 # CAT + 1787 120 2 -2.3557 1.367216e+00 3.864441e+00 7.826953e+00 # CAO + 1788 120 3 -2.3537 2.346030e-01 3.597334e+00 8.605313e+00 # CAM + 1789 120 4 -2.3627 -3.372200e-01 2.319491e+00 8.593781e+00 # CAP + 1790 120 3 -2.3537 2.235670e-01 1.308754e+00 7.803889e+00 # CAM + 1791 120 2 -2.3557 1.356178e+00 1.575861e+00 7.025529e+00 # CAO + 1792 120 5 -2.4057 3.149605e+00 3.141798e+00 6.197544e+00 # CTT + 1793 120 6 0.1480 1.808337e+00 4.850206e+00 7.835849e+00 # HAT + 1794 120 6 0.1480 -1.980040e-01 4.377045e+00 9.214658e+00 # HAT + 1795 120 6 0.1480 -1.210950e+00 2.113436e+00 9.194231e+00 # HAT + 1796 120 6 0.1480 -2.175550e-01 3.229890e-01 7.794994e+00 # HAT + 1797 120 6 0.1480 1.788786e+00 7.961500e-01 6.416184e+00 # HAT + 1798 120 7 0.0920 3.749979e+00 3.912365e+00 6.681156e+00 # HT + 1799 120 7 0.0920 3.741879e+00 2.232744e+00 6.092980e+00 # HT + 1800 120 7 0.0920 2.840032e+00 3.488543e+00 5.211627e+00 # HT + 1801 121 1 -2.2897 -2.751472e+00 -5.157973e+00 -1.772767e+00 # CAT + 1802 121 2 -2.3557 -2.764936e+00 -4.342735e+00 -2.910839e+00 # CAO + 1803 121 3 -2.3537 -3.275484e+00 -3.041429e+00 -2.833738e+00 # CAM + 1804 121 4 -2.3627 -3.772568e+00 -2.555362e+00 -1.618565e+00 # CAP + 1805 121 3 -2.3537 -3.759104e+00 -3.370599e+00 -4.804940e-01 # CAM + 1806 121 2 -2.3557 -3.248556e+00 -4.671904e+00 -5.575940e-01 # CAO + 1807 121 5 -2.4057 -2.200809e+00 -6.561523e+00 -1.855926e+00 # CTT + 1808 121 6 0.1480 -2.381471e+00 -4.717702e+00 -3.848258e+00 # HAT + 1809 121 6 0.1480 -3.285870e+00 -2.412532e+00 -3.711678e+00 # HAT + 1810 121 6 0.1480 -4.166420e+00 -1.551497e+00 -1.559087e+00 # HAT + 1811 121 6 0.1480 -4.142569e+00 -2.995632e+00 4.569260e-01 # HAT + 1812 121 6 0.1480 -3.238170e+00 -5.300801e+00 3.203460e-01 # HAT + 1813 121 7 0.0920 -1.423395e+00 -6.602760e+00 -2.618834e+00 # HT + 1814 121 7 0.0920 -1.778331e+00 -6.844342e+00 -8.917560e-01 # HT + 1815 121 7 0.0920 -3.002638e+00 -7.252068e+00 -2.117305e+00 # HT + 1816 122 1 -2.2897 1.350243e+01 2.696234e+00 -7.919477e+00 # CAT + 1817 122 2 -2.3557 1.273451e+01 3.410477e+00 -6.992039e+00 # CAO + 1818 122 3 -2.3537 1.133731e+01 3.330882e+00 -7.030958e+00 # CAM + 1819 122 4 -2.3627 1.070805e+01 2.537044e+00 -7.997315e+00 # CAP + 1820 122 3 -2.3537 1.147598e+01 1.822801e+00 -8.924754e+00 # CAM + 1821 122 2 -2.3557 1.287317e+01 1.902396e+00 -8.885835e+00 # CAO + 1822 122 5 -2.4057 1.500941e+01 2.782083e+00 -7.877500e+00 # CTT + 1823 122 6 0.1480 1.321994e+01 4.022867e+00 -6.246563e+00 # HAT + 1824 122 6 0.1480 1.074491e+01 3.881870e+00 -6.315505e+00 # HAT + 1825 122 6 0.1480 9.630212e+00 2.475642e+00 -8.027339e+00 # HAT + 1826 122 6 0.1480 1.099054e+01 1.210411e+00 -9.670230e+00 # HAT + 1827 122 6 0.1480 1.346557e+01 1.351408e+00 -9.601287e+00 # HAT + 1828 122 7 0.0920 1.533557e+01 2.954933e+00 -6.851908e+00 # HT + 1829 122 7 0.0920 1.543734e+01 1.848132e+00 -8.241791e+00 # HT + 1830 122 7 0.0920 1.534467e+01 3.605243e+00 -8.508457e+00 # HT + 1831 123 1 -2.2897 3.785378e+00 7.806950e+00 -4.675381e+00 # CAT + 1832 123 2 -2.3557 2.552886e+00 7.449670e+00 -4.115636e+00 # CAO + 1833 123 3 -2.3537 1.364288e+00 7.743054e+00 -4.794724e+00 # CAM + 1834 123 4 -2.3627 1.408182e+00 8.393720e+00 -6.033556e+00 # CAP + 1835 123 3 -2.3537 2.640673e+00 8.751001e+00 -6.593302e+00 # CAM + 1836 123 2 -2.3557 3.829271e+00 8.457616e+00 -5.914215e+00 # CAO + 1837 123 5 -2.4057 5.067366e+00 7.490514e+00 -3.942937e+00 # CTT + 1838 123 6 0.1480 2.519025e+00 6.947728e+00 -3.159965e+00 # HAT + 1839 123 6 0.1480 4.135090e-01 7.467438e+00 -4.362920e+00 # HAT + 1840 123 6 0.1480 4.912630e-01 8.620045e+00 -6.557425e+00 # HAT + 1841 123 6 0.1480 2.674534e+00 9.252943e+00 -7.548974e+00 # HAT + 1842 123 6 0.1480 4.780050e+00 8.733233e+00 -6.346019e+00 # HAT + 1843 123 7 0.0920 4.931625e+00 6.589710e+00 -3.344415e+00 # HT + 1844 123 7 0.0920 5.868382e+00 7.329456e+00 -4.664417e+00 # HT + 1845 123 7 0.0920 5.328814e+00 8.323630e+00 -3.290509e+00 # HT + 1846 124 1 -2.2897 8.061584e+00 6.340090e+00 -1.306458e+01 # CAT + 1847 124 2 -2.3557 6.711833e+00 6.688290e+00 -1.293446e+01 # CAO + 1848 124 3 -2.3537 6.331200e+00 8.035379e+00 -1.295612e+01 # CAM + 1849 124 4 -2.3627 7.300317e+00 9.034268e+00 -1.310788e+01 # CAP + 1850 124 3 -2.3537 8.650068e+00 8.686068e+00 -1.323799e+01 # CAM + 1851 124 2 -2.3557 9.030701e+00 7.338979e+00 -1.321634e+01 # CAO + 1852 124 5 -2.4057 8.472125e+00 4.887158e+00 -1.304122e+01 # CTT + 1853 124 6 0.1480 5.964228e+00 5.917718e+00 -1.281739e+01 # HAT + 1854 124 6 0.1480 5.289963e+00 8.303991e+00 -1.285574e+01 # HAT + 1855 124 6 0.1480 7.006685e+00 1.007345e+01 -1.312458e+01 # HAT + 1856 124 6 0.1480 9.397673e+00 9.456640e+00 -1.335506e+01 # HAT + 1857 124 6 0.1480 1.007194e+01 7.070368e+00 -1.331671e+01 # HAT + 1858 124 7 0.0920 7.664794e+00 4.274450e+00 -1.344236e+01 # HT + 1859 124 7 0.0920 9.366643e+00 4.752000e+00 -1.364923e+01 # HT + 1860 124 7 0.0920 8.681708e+00 4.584728e+00 -1.201521e+01 # HT + 1861 125 1 -2.2897 -2.549713e+00 9.789634e+00 8.472710e+00 # CAT + 1862 125 2 -2.3557 -1.424449e+00 1.061945e+01 8.400703e+00 # CAO + 1863 125 3 -2.3537 -4.451710e-01 1.038803e+01 7.427327e+00 # CAM + 1864 125 4 -2.3627 -5.911570e-01 9.326795e+00 6.525959e+00 # CAP + 1865 125 3 -2.3537 -1.716421e+00 8.496978e+00 6.597966e+00 # CAM + 1866 125 2 -2.3557 -2.695699e+00 8.728398e+00 7.571341e+00 # CAO + 1867 125 5 -2.4057 -3.605934e+00 1.003924e+01 9.522565e+00 # CTT + 1868 125 6 0.1480 -1.311831e+00 1.143812e+01 9.096044e+00 # HAT + 1869 125 6 0.1480 4.228900e-01 1.102818e+01 7.371779e+00 # HAT + 1870 125 6 0.1480 1.642860e-01 9.148271e+00 5.775069e+00 # HAT + 1871 125 6 0.1480 -1.829039e+00 7.678310e+00 5.902624e+00 # HAT + 1872 125 6 0.1480 -3.563760e+00 8.088253e+00 7.626890e+00 # HAT + 1873 125 7 0.0920 -3.643457e+00 1.110348e+01 9.755114e+00 # HT + 1874 125 7 0.0920 -4.576445e+00 9.715610e+00 9.146434e+00 # HT + 1875 125 7 0.0920 -3.361421e+00 9.479054e+00 1.042507e+01 # HT + 1876 126 1 -2.2897 1.451605e+01 2.865241e+00 2.456541e+00 # CAT + 1877 126 2 -2.3557 1.504542e+01 3.373650e+00 3.648721e+00 # CAO + 1878 126 3 -2.3537 1.458030e+01 4.592116e+00 4.157650e+00 # CAM + 1879 126 4 -2.3627 1.358582e+01 5.302173e+00 3.474400e+00 # CAP + 1880 126 3 -2.3537 1.305646e+01 4.793763e+00 2.282220e+00 # CAM + 1881 126 2 -2.3557 1.352157e+01 3.575298e+00 1.773290e+00 # CAO + 1882 126 5 -2.4057 1.501771e+01 1.551039e+00 1.907624e+00 # CTT + 1883 126 6 0.1480 1.581259e+01 2.825893e+00 4.175800e+00 # HAT + 1884 126 6 0.1480 1.498867e+01 4.984318e+00 5.077332e+00 # HAT + 1885 126 6 0.1480 1.322702e+01 6.242133e+00 3.867003e+00 # HAT + 1886 126 6 0.1480 1.228929e+01 5.341522e+00 1.755141e+00 # HAT + 1887 126 6 0.1480 1.311321e+01 3.183097e+00 8.536080e-01 # HAT + 1888 126 7 0.0920 1.533643e+01 9.110070e-01 2.730349e+00 # HT + 1889 126 7 0.0920 1.421806e+01 1.058999e+00 1.353945e+00 # HT + 1890 126 7 0.0920 1.586128e+01 1.733099e+00 1.241777e+00 # HT + 1891 127 1 -2.2897 -1.372433e+01 1.514106e+01 -5.264600e+00 # CAT + 1892 127 2 -2.3557 -1.240982e+01 1.519323e+01 -4.785692e+00 # CAO + 1893 127 3 -2.3537 -1.216919e+01 1.527912e+01 -3.409203e+00 # CAM + 1894 127 4 -2.3627 -1.324307e+01 1.531284e+01 -2.511623e+00 # CAP + 1895 127 3 -2.3537 -1.455757e+01 1.526068e+01 -2.990531e+00 # CAM + 1896 127 2 -2.3557 -1.479820e+01 1.517479e+01 -4.367019e+00 # CAO + 1897 127 5 -2.4057 -1.398386e+01 1.504843e+01 -6.749241e+00 # CTT + 1898 127 6 0.1480 -1.158140e+01 1.516721e+01 -5.478111e+00 # HAT + 1899 127 6 0.1480 -1.115514e+01 1.531936e+01 -3.039760e+00 # HAT + 1900 127 6 0.1480 -1.305744e+01 1.537910e+01 -1.449760e+00 # HAT + 1901 127 6 0.1480 -1.538599e+01 1.528669e+01 -2.298111e+00 # HAT + 1902 127 6 0.1480 -1.581225e+01 1.513455e+01 -4.736462e+00 # HAT + 1903 127 7 0.0920 -1.316068e+01 1.452011e+01 -7.230243e+00 # HT + 1904 127 7 0.0920 -1.491355e+01 1.450658e+01 -6.922973e+00 # HT + 1905 127 7 0.0920 -1.406497e+01 1.605162e+01 -7.167724e+00 # HT + 1906 128 1 -2.2897 -1.483493e+00 8.383138e+00 2.980222e+00 # CAT + 1907 128 2 -2.3557 -2.845707e+00 8.484447e+00 2.673446e+00 # CAO + 1908 128 3 -2.3537 -3.717088e+00 7.439458e+00 3.003136e+00 # CAM + 1909 128 4 -2.3627 -3.226256e+00 6.293162e+00 3.639601e+00 # CAP + 1910 128 3 -2.3537 -1.864043e+00 6.191854e+00 3.946377e+00 # CAM + 1911 128 2 -2.3557 -9.926610e-01 7.236841e+00 3.616687e+00 # CAO + 1912 128 5 -2.4057 -5.436460e-01 9.510231e+00 2.624628e+00 # CTT + 1913 128 6 0.1480 -3.224349e+00 9.368732e+00 2.182459e+00 # HAT + 1914 128 6 0.1480 -4.767938e+00 7.517611e+00 2.766480e+00 # HAT + 1915 128 6 0.1480 -3.898464e+00 5.487028e+00 3.893933e+00 # HAT + 1916 128 6 0.1480 -1.485401e+00 5.307567e+00 4.437364e+00 # HAT + 1917 128 6 0.1480 5.818900e-02 7.158688e+00 3.853343e+00 # HAT + 1918 128 7 0.0920 -1.084086e+00 1.045647e+01 2.650371e+00 # HT + 1919 128 7 0.0920 2.758900e-01 9.540833e+00 3.342628e+00 # HT + 1920 128 7 0.0920 -1.433470e-01 9.348148e+00 1.623834e+00 # HT + 1921 129 1 -2.2897 -1.498436e+01 1.154171e+01 -1.505108e+00 # CAT + 1922 129 2 -2.3557 -1.472194e+01 1.249848e+01 -5.173210e-01 # CAO + 1923 129 3 -2.3537 -1.468057e+01 1.212039e+01 8.300240e-01 # CAM + 1924 129 4 -2.3627 -1.490163e+01 1.078553e+01 1.189582e+00 # CAP + 1925 129 3 -2.3537 -1.516406e+01 9.828762e+00 2.017960e-01 # CAM + 1926 129 2 -2.3557 -1.520542e+01 1.020685e+01 -1.145549e+00 # CAO + 1927 129 5 -2.4057 -1.502898e+01 1.194950e+01 -2.958315e+00 # CTT + 1928 129 6 0.1480 -1.455140e+01 1.352823e+01 -7.946950e-01 # HAT + 1929 129 6 0.1480 -1.447813e+01 1.285847e+01 1.592031e+00 # HAT + 1930 129 6 0.1480 -1.486973e+01 1.049386e+01 2.228963e+00 # HAT + 1931 129 6 0.1480 -1.533459e+01 8.799013e+00 4.791700e-01 # HAT + 1932 129 6 0.1480 -1.540787e+01 9.468769e+00 -1.907555e+00 # HAT + 1933 129 7 0.0920 -1.435911e+01 1.279405e+01 -3.119956e+00 # HT + 1934 129 7 0.0920 -1.471395e+01 1.111219e+01 -3.581021e+00 # HT + 1935 129 7 0.0920 -1.604612e+01 1.223706e+01 -3.224464e+00 # HT + 1936 130 1 -2.2897 7.162802e+00 4.203182e+00 2.047940e+00 # CAT + 1937 130 2 -2.3557 6.589962e+00 2.974944e+00 1.696819e+00 # CAO + 1938 130 3 -2.3537 6.631757e+00 1.901063e+00 2.594056e+00 # CAM + 1939 130 4 -2.3627 7.246392e+00 2.055421e+00 3.842414e+00 # CAP + 1940 130 3 -2.3537 7.819231e+00 3.283659e+00 4.193535e+00 # CAM + 1941 130 2 -2.3557 7.777436e+00 4.357540e+00 3.296298e+00 # CAO + 1942 130 5 -2.4057 7.117723e+00 5.361438e+00 1.080206e+00 # CTT + 1943 130 6 0.1480 6.115816e+00 2.855868e+00 7.338000e-01 # HAT + 1944 130 6 0.1480 6.189852e+00 9.535650e-01 2.323191e+00 # HAT + 1945 130 6 0.1480 7.278633e+00 1.226999e+00 4.534568e+00 # HAT + 1946 130 6 0.1480 8.293378e+00 3.402735e+00 5.156555e+00 # HAT + 1947 130 6 0.1480 8.219341e+00 5.305038e+00 3.567163e+00 # HAT + 1948 130 7 0.0920 6.223448e+00 5.284297e+00 4.618020e-01 # HT + 1949 130 7 0.0920 7.094951e+00 6.299003e+00 1.635682e+00 # HT + 1950 130 7 0.0920 8.002182e+00 5.338296e+00 4.435770e-01 # HT + 1951 131 1 -2.2897 -5.388345e+00 1.137542e+01 7.418770e+00 # CAT + 1952 131 2 -2.3557 -4.077509e+00 1.183212e+01 7.236760e+00 # CAO + 1953 131 3 -2.3537 -3.239993e+00 1.120372e+01 6.307417e+00 # CAM + 1954 131 4 -2.3627 -3.713314e+00 1.011861e+01 5.560085e+00 # CAP + 1955 131 3 -2.3537 -5.024151e+00 9.661906e+00 5.742095e+00 # CAM + 1956 131 2 -2.3557 -5.861666e+00 1.029031e+01 6.671437e+00 # CAO + 1957 131 5 -2.4057 -6.291665e+00 1.205320e+01 8.421132e+00 # CTT + 1958 131 6 0.1480 -3.712375e+00 1.266921e+01 7.813273e+00 # HAT + 1959 131 6 0.1480 -2.228776e+00 1.155604e+01 6.167009e+00 # HAT + 1960 131 6 0.1480 -3.067231e+00 9.633843e+00 4.843164e+00 # HAT + 1961 131 6 0.1480 -5.389284e+00 8.824821e+00 5.165582e+00 # HAT + 1962 131 6 0.1480 -6.872883e+00 9.937993e+00 6.811845e+00 # HAT + 1963 131 7 0.0920 -6.017697e+00 1.310486e+01 8.505030e+00 # HT + 1964 131 7 0.0920 -7.327115e+00 1.197330e+01 8.090133e+00 # HT + 1965 131 7 0.0920 -6.183175e+00 1.157137e+01 9.392819e+00 # HT + 1966 132 1 -2.2897 1.082242e+01 4.282266e+00 -1.074652e+01 # CAT + 1967 132 2 -2.3557 9.922925e+00 4.897800e+00 -9.867866e+00 # CAO + 1968 132 3 -2.3537 8.712925e+00 4.269041e+00 -9.550750e+00 # CAM + 1969 132 4 -2.3627 8.402418e+00 3.024750e+00 -1.011229e+01 # CAP + 1970 132 3 -2.3537 9.301910e+00 2.409217e+00 -1.099094e+01 # CAM + 1971 132 2 -2.3557 1.051191e+01 3.037975e+00 -1.130806e+01 # CAO + 1972 132 5 -2.4057 1.212749e+01 4.960427e+00 -1.108855e+01 # CTT + 1973 132 6 0.1480 1.016246e+01 5.857682e+00 -9.434681e+00 # HAT + 1974 132 6 0.1480 8.019031e+00 4.743881e+00 -8.872932e+00 # HAT + 1975 132 6 0.1480 7.468988e+00 2.539708e+00 -9.867654e+00 # HAT + 1976 132 6 0.1480 9.062375e+00 1.449334e+00 -1.142413e+01 # HAT + 1977 132 6 0.1480 1.120580e+01 2.563134e+00 -1.198588e+01 # HAT + 1978 132 7 0.0920 1.245211e+01 5.570864e+00 -1.024589e+01 # HT + 1979 132 7 0.0920 1.288438e+01 4.205913e+00 -1.130286e+01 # HT + 1980 132 7 0.0920 1.198939e+01 5.594732e+00 -1.196416e+01 # HT + 1981 133 1 -2.2897 -9.177104e+00 6.175441e+00 -5.703014e+00 # CAT + 1982 133 2 -2.3557 -7.847634e+00 5.794025e+00 -5.919881e+00 # CAO + 1983 133 3 -2.3537 -7.546785e+00 4.472275e+00 -6.269835e+00 # CAM + 1984 133 4 -2.3627 -8.575406e+00 3.531942e+00 -6.402922e+00 # CAP + 1985 133 3 -2.3537 -9.904876e+00 3.913359e+00 -6.186056e+00 # CAM + 1986 133 2 -2.3557 -1.020572e+01 5.235108e+00 -5.836102e+00 # CAO + 1987 133 5 -2.4057 -9.501591e+00 7.601042e+00 -5.325564e+00 # CTT + 1988 133 6 0.1480 -7.054127e+00 6.519424e+00 -5.817214e+00 # HAT + 1989 133 6 0.1480 -6.521194e+00 4.178039e+00 -6.437132e+00 # HAT + 1990 133 6 0.1480 -8.343323e+00 2.512306e+00 -6.672887e+00 # HAT + 1991 133 6 0.1480 -1.069838e+01 3.187958e+00 -6.288723e+00 # HAT + 1992 133 6 0.1480 -1.123132e+01 5.529343e+00 -5.668805e+00 # HAT + 1993 133 7 0.0920 -8.760819e+00 8.270721e+00 -5.762471e+00 # HT + 1994 133 7 0.0920 -1.049145e+01 7.860525e+00 -5.700985e+00 # HT + 1995 133 7 0.0920 -9.487066e+00 7.702421e+00 -4.240386e+00 # HT + 1996 134 1 -2.2897 5.627380e+00 -2.965699e+00 -5.690414e+00 # CAT + 1997 134 2 -2.3557 4.416214e+00 -3.593700e+00 -5.376263e+00 # CAO + 1998 134 3 -2.3537 4.049351e+00 -3.777065e+00 -4.037686e+00 # CAM + 1999 134 4 -2.3627 4.893654e+00 -3.332429e+00 -3.013260e+00 # CAP + 2000 134 3 -2.3537 6.104820e+00 -2.704427e+00 -3.327410e+00 # CAM + 2001 134 2 -2.3557 6.471683e+00 -2.521062e+00 -4.665986e+00 # CAO + 2002 134 5 -2.4057 6.023068e+00 -2.767927e+00 -7.134164e+00 # CTT + 2003 134 6 0.1480 3.764894e+00 -3.936706e+00 -6.166535e+00 # HAT + 2004 134 6 0.1480 3.115023e+00 -4.261524e+00 -3.795341e+00 # HAT + 2005 134 6 0.1480 4.610645e+00 -3.473881e+00 -1.980642e+00 # HAT + 2006 134 6 0.1480 6.756140e+00 -2.361421e+00 -2.537137e+00 # HAT + 2007 134 6 0.1480 7.406012e+00 -2.036604e+00 -4.908331e+00 # HAT + 2008 134 7 0.0920 5.127153e+00 -2.658079e+00 -7.745206e+00 # HT + 2009 134 7 0.0920 6.635690e+00 -1.870855e+00 -7.223924e+00 # HT + 2010 134 7 0.0920 6.592395e+00 -3.631880e+00 -7.477023e+00 # HT + 2011 135 1 -2.2897 -1.717690e-01 -1.103069e+01 -1.166510e-01 # CAT + 2012 135 2 -2.3557 9.866870e-01 -1.039695e+01 -5.817830e-01 # CAO + 2013 135 3 -2.3537 1.326610e+00 -1.046738e+01 -1.938062e+00 # CAM + 2014 135 4 -2.3627 5.080780e-01 -1.117155e+01 -2.829208e+00 # CAP + 2015 135 3 -2.3537 -6.503780e-01 -1.180530e+01 -2.364076e+00 # CAM + 2016 135 2 -2.3557 -9.903010e-01 -1.173487e+01 -1.007798e+00 # CAO + 2017 135 5 -2.4057 -5.384000e-01 -1.095473e+01 1.346192e+00 # CTT + 2018 135 6 0.1480 1.618127e+00 -9.853730e+00 1.056730e-01 # HAT + 2019 135 6 0.1480 2.220276e+00 -9.978491e+00 -2.296878e+00 # HAT + 2020 135 6 0.1480 7.703040e-01 -1.122589e+01 -3.875481e+00 # HAT + 2021 135 6 0.1480 -1.281817e+00 -1.234852e+01 -3.051533e+00 # HAT + 2022 135 6 0.1480 -1.883967e+00 -1.222376e+01 -6.489820e-01 # HAT + 2023 135 7 0.0920 -1.713360e-01 -1.001778e+01 1.765114e+00 # HT + 2024 135 7 0.0920 -1.622275e+00 -1.099970e+01 1.452456e+00 # HT + 2025 135 7 0.0920 -8.661900e-02 -1.179180e+01 1.878468e+00 # HT + 2026 136 1 -2.2897 8.563566e+00 -1.178331e+01 -4.534035e+00 # CAT + 2027 136 2 -2.3557 8.924931e+00 -1.312727e+01 -4.381769e+00 # CAO + 2028 136 3 -2.3537 9.182152e+00 -1.391513e+01 -5.510093e+00 # CAM + 2029 136 4 -2.3627 9.078009e+00 -1.335903e+01 -6.790681e+00 # CAP + 2030 136 3 -2.3537 8.716645e+00 -1.201507e+01 -6.942946e+00 # CAM + 2031 136 2 -2.3557 8.459423e+00 -1.122721e+01 -5.814624e+00 # CAO + 2032 136 5 -2.4057 8.286135e+00 -1.093354e+01 -3.317059e+00 # CTT + 2033 136 6 0.1480 9.005269e+00 -1.355626e+01 -3.393887e+00 # HAT + 2034 136 6 0.1480 9.460919e+00 -1.495190e+01 -5.392630e+00 # HAT + 2035 136 6 0.1480 9.276437e+00 -1.396681e+01 -7.661102e+00 # HAT + 2036 136 6 0.1480 8.636306e+00 -1.158608e+01 -7.930830e+00 # HAT + 2037 136 6 0.1480 8.180656e+00 -1.019044e+01 -5.932087e+00 # HAT + 2038 136 7 0.0920 8.885376e+00 -1.129076e+01 -2.479560e+00 # HT + 2039 136 7 0.0920 8.543734e+00 -9.896283e+00 -3.531152e+00 # HT + 2040 136 7 0.0920 7.228745e+00 -1.099930e+01 -3.060735e+00 # HT + 2041 137 1 -2.2897 7.375371e+00 5.980524e+00 1.362288e+01 # CAT + 2042 137 2 -2.3557 6.537586e+00 5.649783e+00 1.255109e+01 # CAO + 2043 137 3 -2.3537 6.171405e+00 6.629625e+00 1.162059e+01 # CAM + 2044 137 4 -2.3627 6.643009e+00 7.940207e+00 1.176188e+01 # CAP + 2045 137 3 -2.3537 7.480794e+00 8.270948e+00 1.283367e+01 # CAM + 2046 137 2 -2.3557 7.846975e+00 7.291107e+00 1.376417e+01 # CAO + 2047 137 5 -2.4057 7.770324e+00 4.923695e+00 1.462648e+01 # CTT + 2048 137 6 0.1480 6.173777e+00 4.638762e+00 1.244209e+01 # HAT + 2049 137 6 0.1480 5.525114e+00 6.374482e+00 1.079379e+01 # HAT + 2050 137 6 0.1480 6.360527e+00 8.696085e+00 1.104407e+01 # HAT + 2051 137 6 0.1480 7.844603e+00 9.281969e+00 1.294267e+01 # HAT + 2052 137 6 0.1480 8.493267e+00 7.546250e+00 1.459097e+01 # HAT + 2053 137 7 0.0920 7.795996e+00 3.949590e+00 1.413805e+01 # HT + 2054 137 7 0.0920 8.756974e+00 5.154179e+00 1.502835e+01 # HT + 2055 137 7 0.0920 7.043505e+00 4.903354e+00 1.543853e+01 # HT + 2056 138 1 -2.2897 5.710643e+00 7.296478e+00 3.951699e+00 # CAT + 2057 138 2 -2.3557 5.056977e+00 6.447365e+00 3.050741e+00 # CAO + 2058 138 3 -2.3537 4.957378e+00 5.078232e+00 3.325617e+00 # CAM + 2059 138 4 -2.3627 5.511446e+00 4.558214e+00 4.501453e+00 # CAP + 2060 138 3 -2.3537 6.165112e+00 5.407327e+00 5.402412e+00 # CAM + 2061 138 2 -2.3557 6.264711e+00 6.776459e+00 5.127535e+00 # CAO + 2062 138 5 -2.4057 5.818067e+00 8.773185e+00 3.655226e+00 # CTT + 2063 138 6 0.1480 4.629553e+00 6.848522e+00 2.143668e+00 # HAT + 2064 138 6 0.1480 4.453122e+00 4.423202e+00 2.630592e+00 # HAT + 2065 138 6 0.1480 5.434613e+00 3.502025e+00 4.713501e+00 # HAT + 2066 138 6 0.1480 6.592536e+00 5.006169e+00 6.309485e+00 # HAT + 2067 138 6 0.1480 6.768967e+00 7.431489e+00 5.822561e+00 # HAT + 2068 138 7 0.0920 4.956781e+00 9.089789e+00 3.066965e+00 # HT + 2069 138 7 0.0920 5.843154e+00 9.331316e+00 4.591153e+00 # HT + 2070 138 7 0.0920 6.731918e+00 8.965931e+00 3.093244e+00 # HT + 2071 139 1 -2.2897 -1.373410e+01 5.414493e+00 -1.333437e+01 # CAT + 2072 139 2 -2.3557 -1.431209e+01 6.385914e+00 -1.416037e+01 # CAO + 2073 139 3 -2.3537 -1.352599e+01 7.422290e+00 -1.467803e+01 # CAM + 2074 139 4 -2.3627 -1.216191e+01 7.487246e+00 -1.436971e+01 # CAP + 2075 139 3 -2.3537 -1.158393e+01 6.515825e+00 -1.354371e+01 # CAM + 2076 139 2 -2.3557 -1.237002e+01 5.479449e+00 -1.302604e+01 # CAO + 2077 139 5 -2.4057 -1.458196e+01 4.296688e+00 -1.277602e+01 # CTT + 2078 139 6 0.1480 -1.536438e+01 6.335806e+00 -1.439822e+01 # HAT + 2079 139 6 0.1480 -1.397187e+01 8.171672e+00 -1.531523e+01 # HAT + 2080 139 6 0.1480 -1.155550e+01 8.286736e+00 -1.476905e+01 # HAT + 2081 139 6 0.1480 -1.053163e+01 6.565934e+00 -1.330585e+01 # HAT + 2082 139 6 0.1480 -1.192414e+01 4.730067e+00 -1.238884e+01 # HAT + 2083 139 7 0.0920 -1.539202e+01 4.072895e+00 -1.347015e+01 # HT + 2084 139 7 0.0920 -1.396671e+01 3.407628e+00 -1.263765e+01 # HT + 2085 139 7 0.0920 -1.500004e+01 4.601499e+00 -1.181665e+01 # HT + 2086 140 1 -2.2897 4.140618e+00 8.961519e+00 7.208404e+00 # CAT + 2087 140 2 -2.3557 4.256650e+00 7.654541e+00 6.720198e+00 # CAO + 2088 140 3 -2.3537 3.632181e+00 7.297977e+00 5.518990e+00 # CAM + 2089 140 4 -2.3627 2.891680e+00 8.248390e+00 4.805989e+00 # CAP + 2090 140 3 -2.3537 2.775648e+00 9.555369e+00 5.294194e+00 # CAM + 2091 140 2 -2.3557 3.400117e+00 9.911933e+00 6.495401e+00 # CAO + 2092 140 5 -2.4057 4.814152e+00 9.346100e+00 8.503992e+00 # CTT + 2093 140 6 0.1480 4.827893e+00 6.921365e+00 7.270228e+00 # HAT + 2094 140 6 0.1480 3.721691e+00 6.289736e+00 5.142375e+00 # HAT + 2095 140 6 0.1480 2.409946e+00 7.973326e+00 3.879342e+00 # HAT + 2096 140 6 0.1480 2.204404e+00 1.028854e+01 4.744163e+00 # HAT + 2097 140 6 0.1480 3.310607e+00 1.092017e+01 6.872017e+00 # HAT + 2098 140 7 0.0920 5.713235e+00 8.744859e+00 8.639124e+00 # HT + 2099 140 7 0.0920 5.084614e+00 1.040159e+01 8.474143e+00 # HT + 2100 140 7 0.0920 4.131493e+00 9.169856e+00 9.335265e+00 # HT + 2101 141 1 -2.2897 1.364885e+01 -2.553844e+00 1.367616e+01 # CAT + 2102 141 2 -2.3557 1.282678e+01 -3.658050e+00 1.393099e+01 # CAO + 2103 141 3 -2.3537 1.215234e+01 -4.286606e+00 1.287740e+01 # CAM + 2104 141 4 -2.3627 1.229997e+01 -3.810958e+00 1.156898e+01 # CAP + 2105 141 3 -2.3537 1.312204e+01 -2.706753e+00 1.131415e+01 # CAM + 2106 141 2 -2.3557 1.379647e+01 -2.078196e+00 1.236774e+01 # CAO + 2107 141 5 -2.4057 1.437627e+01 -1.875901e+00 1.481254e+01 # CTT + 2108 141 6 0.1480 1.271290e+01 -4.024978e+00 1.494035e+01 # HAT + 2109 141 6 0.1480 1.151818e+01 -5.138422e+00 1.307399e+01 # HAT + 2110 141 6 0.1480 1.177969e+01 -4.295845e+00 1.075622e+01 # HAT + 2111 141 6 0.1480 1.323592e+01 -2.339824e+00 1.030480e+01 # HAT + 2112 141 6 0.1480 1.443064e+01 -1.226380e+00 1.217116e+01 # HAT + 2113 141 7 0.0920 1.459631e+01 -2.606440e+00 1.559099e+01 # HT + 2114 141 7 0.0920 1.530798e+01 -1.446964e+00 1.444370e+01 # HT + 2115 141 7 0.0920 1.375038e+01 -1.084227e+00 1.522437e+01 # HT + 2116 142 1 -2.2897 -3.421791e+00 -1.030121e+01 -2.050744e+00 # CAT + 2117 142 2 -2.3557 -2.296499e+00 -9.672944e+00 -1.503934e+00 # CAO + 2118 142 3 -2.3537 -1.272438e+00 -9.217228e+00 -2.342756e+00 # CAM + 2119 142 4 -2.3627 -1.373670e+00 -9.389776e+00 -3.728389e+00 # CAP + 2120 142 3 -2.3537 -2.498962e+00 -1.001804e+01 -4.275200e+00 # CAM + 2121 142 2 -2.3557 -3.523022e+00 -1.047376e+01 -3.436378e+00 # CAO + 2122 142 5 -2.4057 -4.526313e+00 -1.079273e+01 -1.146015e+00 # CTT + 2123 142 6 0.1480 -2.218406e+00 -9.539835e+00 -4.350170e-01 # HAT + 2124 142 6 0.1480 -4.043560e-01 -8.732567e+00 -1.920931e+00 # HAT + 2125 142 6 0.1480 -5.836800e-01 -9.038224e+00 -4.375481e+00 # HAT + 2126 142 6 0.1480 -2.577054e+00 -1.015115e+01 -5.344117e+00 # HAT + 2127 142 6 0.1480 -4.391104e+00 -1.095842e+01 -3.858203e+00 # HAT + 2128 142 7 0.0920 -4.577301e+00 -1.016213e+01 -2.584050e-01 # HT + 2129 142 7 0.0920 -5.477463e+00 -1.074986e+01 -1.676652e+00 # HT + 2130 142 7 0.0920 -4.322613e+00 -1.182150e+01 -8.489760e-01 # HT + 2131 143 1 -2.2897 -3.254075e+00 -1.542278e+00 3.485028e+00 # CAT + 2132 143 2 -2.3557 -3.735366e+00 -4.399480e-01 4.201426e+00 # CAO + 2133 143 3 -2.3537 -5.000521e+00 -4.914670e-01 4.798695e+00 # CAM + 2134 143 4 -2.3627 -5.784384e+00 -1.645315e+00 4.679565e+00 # CAP + 2135 143 3 -2.3537 -5.303093e+00 -2.747645e+00 3.963166e+00 # CAM + 2136 143 2 -2.3557 -4.037939e+00 -2.696127e+00 3.365898e+00 # CAO + 2137 143 5 -2.4057 -1.889516e+00 -1.486712e+00 2.840831e+00 # CTT + 2138 143 6 0.1480 -3.130672e+00 4.501630e-01 4.293327e+00 # HAT + 2139 143 6 0.1480 -5.371803e+00 3.589020e-01 5.351345e+00 # HAT + 2140 143 6 0.1480 -6.760361e+00 -1.685058e+00 5.140315e+00 # HAT + 2141 143 6 0.1480 -5.907788e+00 -3.637757e+00 3.871266e+00 # HAT + 2142 143 6 0.1480 -3.666657e+00 -3.546496e+00 2.813247e+00 # HAT + 2143 143 7 0.0920 -1.239241e+00 -8.327180e-01 3.421810e+00 # HT + 2144 143 7 0.0920 -1.461303e+00 -2.488558e+00 2.808604e+00 # HT + 2145 143 7 0.0920 -1.981588e+00 -1.098693e+00 1.826404e+00 # HT + 2146 144 1 -2.2897 -1.321271e+01 1.486223e+00 1.342973e+01 # CAT + 2147 144 2 -2.3557 -1.191691e+01 1.077110e+00 1.376667e+01 # CAO + 2148 144 3 -2.3537 -1.172798e+01 -9.540000e-04 1.463964e+01 # CAM + 2149 144 4 -2.3627 -1.283486e+01 -6.699040e-01 1.517568e+01 # CAP + 2150 144 3 -2.3537 -1.413066e+01 -2.607900e-01 1.483875e+01 # CAM + 2151 144 2 -2.3557 -1.431959e+01 8.172730e-01 1.396577e+01 # CAO + 2152 144 5 -2.4057 -1.341649e+01 2.648992e+00 1.248817e+01 # CTT + 2153 144 6 0.1480 -1.106304e+01 1.593156e+00 1.335315e+01 # HAT + 2154 144 6 0.1480 -1.072837e+01 -3.165560e-01 1.489956e+01 # HAT + 2155 144 6 0.1480 -1.268911e+01 -1.501553e+00 1.584912e+01 # HAT + 2156 144 6 0.1480 -1.498453e+01 -7.768380e-01 1.525226e+01 # HAT + 2157 144 6 0.1480 -1.531921e+01 1.132875e+00 1.370585e+01 # HAT + 2158 144 7 0.0920 -1.258207e+01 2.701417e+00 1.178881e+01 # HT + 2159 144 7 0.0920 -1.434542e+01 2.510720e+00 1.193494e+01 # HT + 2160 144 7 0.0920 -1.346928e+01 3.575381e+00 1.306011e+01 # HT + 2161 145 1 -2.2897 2.676064e+00 -1.393412e+01 -9.307367e+00 # CAT + 2162 145 2 -2.3557 1.589914e+00 -1.464981e+01 -9.825116e+00 # CAO + 2163 145 3 -2.3537 4.557370e-01 -1.396767e+01 -1.028154e+01 # CAM + 2164 145 4 -2.3627 4.077100e-01 -1.256984e+01 -1.022022e+01 # CAP + 2165 145 3 -2.3537 1.493860e+00 -1.185415e+01 -9.702476e+00 # CAM + 2166 145 2 -2.3557 2.628037e+00 -1.253629e+01 -9.246047e+00 # CAO + 2167 145 5 -2.4057 3.899355e+00 -1.466986e+01 -8.815076e+00 # CTT + 2168 145 6 0.1480 1.626963e+00 -1.572814e+01 -9.872420e+00 # HAT + 2169 145 6 0.1480 -3.821500e-01 -1.451978e+01 -1.068095e+01 # HAT + 2170 145 6 0.1480 -4.672270e-01 -1.204362e+01 -1.057233e+01 # HAT + 2171 145 6 0.1480 1.456811e+00 -1.077582e+01 -9.655172e+00 # HAT + 2172 145 6 0.1480 3.465924e+00 -1.198418e+01 -8.846641e+00 # HAT + 2173 145 7 0.0920 4.018934e+00 -1.559503e+01 -9.378867e+00 # HT + 2174 145 7 0.0920 4.780827e+00 -1.404388e+01 -8.953881e+00 # HT + 2175 145 7 0.0920 3.782598e+00 -1.490251e+01 -7.756615e+00 # HT + 2176 146 1 -2.2897 -1.508577e+01 -1.366191e+01 4.111691e+00 # CAT + 2177 146 2 -2.3557 -1.520451e+01 -1.480745e+01 4.907706e+00 # CAO + 2178 146 3 -2.3537 -1.528508e+01 -1.468698e+01 6.300185e+00 # CAM + 2179 146 4 -2.3627 -1.524691e+01 -1.342097e+01 6.896648e+00 # CAP + 2180 146 3 -2.3537 -1.512818e+01 -1.227543e+01 6.100633e+00 # CAM + 2181 146 2 -2.3557 -1.504761e+01 -1.239590e+01 4.708155e+00 # CAO + 2182 146 5 -2.4057 -1.499887e+01 -1.379184e+01 2.609804e+00 # CTT + 2183 146 6 0.1480 -1.523395e+01 -1.578408e+01 4.447577e+00 # HAT + 2184 146 6 0.1480 -1.537668e+01 -1.557068e+01 6.914253e+00 # HAT + 2185 146 6 0.1480 -1.530907e+01 -1.332804e+01 7.970846e+00 # HAT + 2186 146 6 0.1480 -1.509874e+01 -1.129880e+01 6.560762e+00 # HAT + 2187 146 6 0.1480 -1.495601e+01 -1.151220e+01 4.094086e+00 # HAT + 2188 146 7 0.0920 -1.554732e+01 -1.467745e+01 2.288872e+00 # HT + 2189 146 7 0.0920 -1.543217e+01 -1.290758e+01 2.142418e+00 # HT + 2190 146 7 0.0920 -1.395431e+01 -1.388441e+01 2.312436e+00 # HT + 2191 147 1 -2.2897 -1.493266e+01 -7.051872e+00 -1.339764e+01 # CAT + 2192 147 2 -2.3557 -1.515348e+01 -7.930497e+00 -1.233028e+01 # CAO + 2193 147 3 -2.3537 -1.522821e+01 -7.437767e+00 -1.102198e+01 # CAM + 2194 147 4 -2.3627 -1.508213e+01 -6.066413e+00 -1.078105e+01 # CAP + 2195 147 3 -2.3537 -1.486132e+01 -5.187788e+00 -1.184841e+01 # CAM + 2196 147 2 -2.3557 -1.478659e+01 -5.680517e+00 -1.315670e+01 # CAO + 2197 147 5 -2.4057 -1.485206e+01 -7.583315e+00 -1.480872e+01 # CTT + 2198 147 6 0.1480 -1.526616e+01 -8.988399e+00 -1.251614e+01 # HAT + 2199 147 6 0.1480 -1.539855e+01 -8.115564e+00 -1.019859e+01 # HAT + 2200 147 6 0.1480 -1.513979e+01 -5.686307e+00 -9.771793e+00 # HAT + 2201 147 6 0.1480 -1.474864e+01 -4.129885e+00 -1.166255e+01 # HAT + 2202 147 6 0.1480 -1.461625e+01 -5.002720e+00 -1.398010e+01 # HAT + 2203 147 7 0.0920 -1.547435e+01 -8.473726e+00 -1.489828e+01 # HT + 2204 147 7 0.0920 -1.520509e+01 -6.822435e+00 -1.550481e+01 # HT + 2205 147 7 0.0920 -1.381846e+01 -7.837954e+00 -1.504313e+01 # HT + 2206 148 1 -2.2897 -9.003944e+00 -1.518163e+01 -1.201469e+01 # CAT + 2207 148 2 -2.3557 -7.698917e+00 -1.524014e+01 -1.251816e+01 # CAO + 2208 148 3 -2.3537 -6.611785e+00 -1.530902e+01 -1.163872e+01 # CAM + 2209 148 4 -2.3627 -6.829682e+00 -1.531939e+01 -1.025582e+01 # CAP + 2210 148 3 -2.3537 -8.134709e+00 -1.526088e+01 -9.752355e+00 # CAM + 2211 148 2 -2.3557 -9.221840e+00 -1.519200e+01 -1.063179e+01 # CAO + 2212 148 5 -2.4057 -1.017649e+01 -1.510734e+01 -1.296322e+01 # CTT + 2213 148 6 0.1480 -7.530826e+00 -1.523214e+01 -1.358497e+01 # HAT + 2214 148 6 0.1480 -5.605050e+00 -1.535415e+01 -1.202711e+01 # HAT + 2215 148 6 0.1480 -5.991037e+00 -1.537252e+01 -9.577404e+00 # HAT + 2216 148 6 0.1480 -8.302800e+00 -1.526888e+01 -8.685546e+00 # HAT + 2217 148 6 0.1480 -1.022858e+01 -1.514687e+01 -1.024340e+01 # HAT + 2218 148 7 0.0920 -9.926252e+00 -1.562012e+01 -1.389195e+01 # HT + 2219 148 7 0.0920 -1.104395e+01 -1.558479e+01 -1.250751e+01 # HT + 2220 148 7 0.0920 -1.040689e+01 -1.406341e+01 -1.317587e+01 # HT + 2221 149 1 -2.2897 -2.124431e+00 -8.312026e+00 1.500379e+01 # CAT + 2222 149 2 -2.3557 -3.503661e+00 -8.176363e+00 1.520208e+01 # CAO + 2223 149 3 -2.3537 -4.271812e+00 -9.289741e+00 1.556310e+01 # CAM + 2224 149 4 -2.3627 -3.660733e+00 -1.053878e+01 1.572582e+01 # CAP + 2225 149 3 -2.3537 -2.281503e+00 -1.067445e+01 1.552753e+01 # CAM + 2226 149 2 -2.3557 -1.513353e+00 -9.561068e+00 1.516651e+01 # CAO + 2227 149 5 -2.4057 -1.295926e+00 -7.111169e+00 1.461441e+01 # CTT + 2228 149 6 0.1480 -3.975064e+00 -7.212817e+00 1.507656e+01 # HAT + 2229 149 6 0.1480 -5.335789e+00 -9.185087e+00 1.571607e+01 # HAT + 2230 149 6 0.1480 -4.253307e+00 -1.139767e+01 1.600432e+01 # HAT + 2231 149 6 0.1480 -1.810100e+00 -1.163799e+01 1.565305e+01 # HAT + 2232 149 6 0.1480 -4.493750e-01 -9.665723e+00 1.501354e+01 # HAT + 2233 149 7 0.0920 -1.745002e+00 -6.209082e+00 1.502994e+01 # HT + 2234 149 7 0.0920 -2.842870e-01 -7.225335e+00 1.500383e+01 # HT + 2235 149 7 0.0920 -1.259577e+00 -7.031012e+00 1.352797e+01 # HT + 2236 150 1 -2.2897 6.160140e-01 6.504548e+00 -1.121167e+01 # CAT + 2237 150 2 -2.3557 2.635550e-01 7.662884e+00 -1.191455e+01 # CAO + 2238 150 3 -2.3537 4.372600e-02 7.603825e+00 -1.329592e+01 # CAM + 2239 150 4 -2.3627 1.763560e-01 6.386431e+00 -1.397442e+01 # CAP + 2240 150 3 -2.3537 5.288140e-01 5.228095e+00 -1.327154e+01 # CAM + 2241 150 2 -2.3557 7.486430e-01 5.287153e+00 -1.189017e+01 # CAO + 2242 150 5 -2.4057 8.531150e-01 6.568247e+00 -9.721768e+00 # CTT + 2243 150 6 0.1480 1.612420e-01 8.602017e+00 -1.139114e+01 # HAT + 2244 150 6 0.1480 -2.281700e-01 8.497399e+00 -1.383814e+01 # HAT + 2245 150 6 0.1480 6.773000e-03 6.340871e+00 -1.504005e+01 # HAT + 2246 150 6 0.1480 6.311280e-01 4.288962e+00 -1.379496e+01 # HAT + 2247 150 6 0.1480 1.020539e+00 4.393580e+00 -1.134796e+01 # HAT + 2248 150 7 0.0920 2.353910e-01 7.354794e+00 -9.288336e+00 # HT + 2249 150 7 0.0920 5.914040e-01 5.611212e+00 -9.270446e+00 # HT + 2250 150 7 0.0920 1.903945e+00 6.784783e+00 -9.529496e+00 # HT + 2251 151 1 -2.2897 1.207702e+01 -1.370896e+01 -4.524010e-01 # CAT + 2252 151 2 -2.3557 1.133644e+01 -1.269888e+01 1.731330e-01 # CAO + 2253 151 3 -2.3537 9.940848e+00 -1.268379e+01 6.318200e-02 # CAM + 2254 151 4 -2.3627 9.285827e+00 -1.367878e+01 -6.723020e-01 # CAP + 2255 151 3 -2.3537 1.002640e+01 -1.468886e+01 -1.297836e+00 # CAM + 2256 151 2 -2.3557 1.142199e+01 -1.470395e+01 -1.187885e+00 # CAO + 2257 151 5 -2.4057 1.358226e+01 -1.372523e+01 -3.338110e-01 # CTT + 2258 151 6 0.1480 1.184174e+01 -1.193131e+01 7.405070e-01 # HAT + 2259 151 6 0.1480 9.369549e+00 -1.190459e+01 5.457360e-01 # HAT + 2260 151 6 0.1480 8.209226e+00 -1.366714e+01 -7.571220e-01 # HAT + 2261 151 6 0.1480 9.521098e+00 -1.545643e+01 -1.865210e+00 # HAT + 2262 151 6 0.1480 1.199329e+01 -1.548315e+01 -1.670440e+00 # HAT + 2263 151 7 0.0920 1.387711e+01 -1.328224e+01 6.174680e-01 # HT + 2264 151 7 0.0920 1.393989e+01 -1.475379e+01 -3.814020e-01 # HT + 2265 151 7 0.0920 1.401791e+01 -1.315142e+01 -1.151770e+00 # HT + 2266 152 1 -2.2897 -1.493725e+01 2.303280e+00 -8.327449e+00 # CAT + 2267 152 2 -2.3557 -1.502782e+01 1.857168e+00 -9.651376e+00 # CAO + 2268 152 3 -2.3537 -1.539929e+01 5.344440e-01 -9.920480e+00 # CAM + 2269 152 4 -2.3627 -1.568018e+01 -3.421670e-01 -8.865659e+00 # CAP + 2270 152 3 -2.3537 -1.558962e+01 1.039450e-01 -7.541732e+00 # CAM + 2271 152 2 -2.3557 -1.521815e+01 1.426668e+00 -7.272627e+00 # CAO + 2272 152 5 -2.4057 -1.453660e+01 3.729931e+00 -8.037200e+00 # CTT + 2273 152 6 0.1480 -1.481113e+01 2.533411e+00 -1.046509e+01 # HAT + 2274 152 6 0.1480 -1.546915e+01 1.903010e-01 -1.094180e+01 # HAT + 2275 152 6 0.1480 -1.596674e+01 -1.362554e+00 -9.073254e+00 # HAT + 2276 152 6 0.1480 -1.580631e+01 -5.722990e-01 -6.728012e+00 # HAT + 2277 152 6 0.1480 -1.514828e+01 1.770811e+00 -6.251312e+00 # HAT + 2278 152 7 0.0920 -1.486390e+01 4.373142e+00 -8.854058e+00 # HT + 2279 152 7 0.0920 -1.500359e+01 4.057192e+00 -7.108262e+00 # HT + 2280 152 7 0.0920 -1.345270e+01 3.790758e+00 -7.939466e+00 # HT + 2281 153 1 -2.2897 -8.212781e+00 3.518071e+00 -1.036323e+01 # CAT + 2282 153 2 -2.3557 -8.529789e+00 4.396365e+00 -1.140635e+01 # CAO + 2283 153 3 -2.3537 -7.856827e+00 5.618628e+00 -1.152123e+01 # CAM + 2284 153 4 -2.3627 -6.866857e+00 5.962596e+00 -1.059298e+01 # CAP + 2285 153 3 -2.3537 -6.549848e+00 5.084301e+00 -9.549860e+00 # CAM + 2286 153 2 -2.3557 -7.222810e+00 3.862039e+00 -9.434985e+00 # CAO + 2287 153 5 -2.4057 -8.938618e+00 2.199774e+00 -1.023933e+01 # CTT + 2288 153 6 0.1480 -9.293481e+00 4.131018e+00 -1.212243e+01 # HAT + 2289 153 6 0.1480 -8.101377e+00 6.296169e+00 -1.232592e+01 # HAT + 2290 153 6 0.1480 -6.347714e+00 6.905484e+00 -1.068160e+01 # HAT + 2291 153 6 0.1480 -5.786156e+00 5.349649e+00 -8.833783e+00 # HAT + 2292 153 6 0.1480 -6.978260e+00 3.184498e+00 -8.630290e+00 # HAT + 2293 153 7 0.0920 -9.237774e+00 1.854707e+00 -1.122905e+01 # HT + 2294 153 7 0.0920 -8.278564e+00 1.462557e+00 -9.782231e+00 # HT + 2295 153 7 0.0920 -9.824209e+00 2.329085e+00 -9.617153e+00 # HT + 2296 154 1 -2.2897 7.033272e+00 1.353738e+01 -1.470868e+01 # CAT + 2297 154 2 -2.3557 6.369972e+00 1.237288e+01 -1.511362e+01 # CAO + 2298 154 3 -2.3537 4.977919e+00 1.237602e+01 -1.526254e+01 # CAM + 2299 154 4 -2.3627 4.249166e+00 1.354365e+01 -1.500653e+01 # CAP + 2300 154 3 -2.3537 4.912466e+00 1.470815e+01 -1.460159e+01 # CAM + 2301 154 2 -2.3557 6.304518e+00 1.470501e+01 -1.445266e+01 # CAO + 2302 154 5 -2.4057 8.534700e+00 1.353399e+01 -1.454805e+01 # CTT + 2303 154 6 0.1480 6.932153e+00 1.147213e+01 -1.531112e+01 # HAT + 2304 154 6 0.1480 4.466231e+00 1.147769e+01 -1.557493e+01 # HAT + 2305 154 6 0.1480 3.175296e+00 1.354607e+01 -1.512141e+01 # HAT + 2306 154 6 0.1480 4.350284e+00 1.560890e+01 -1.440409e+01 # HAT + 2307 154 6 0.1480 6.816207e+00 1.560334e+01 -1.414028e+01 # HAT + 2308 154 7 0.0920 8.973376e+00 1.281809e+01 -1.524315e+01 # HT + 2309 154 7 0.0920 8.925339e+00 1.452968e+01 -1.475806e+01 # HT + 2310 154 7 0.0920 8.790738e+00 1.325175e+01 -1.352683e+01 # HT + 2311 155 1 -2.2897 1.494315e+01 7.729348e+00 8.620680e+00 # CAT + 2312 155 2 -2.3557 1.481343e+01 7.137743e+00 7.358469e+00 # CAO + 2313 155 3 -2.3537 1.500194e+01 7.905314e+00 6.202916e+00 # CAM + 2314 155 4 -2.3627 1.532016e+01 9.264490e+00 6.309575e+00 # CAP + 2315 155 3 -2.3537 1.544987e+01 9.856095e+00 7.571787e+00 # CAM + 2316 155 2 -2.3557 1.526137e+01 9.088525e+00 8.727339e+00 # CAO + 2317 155 5 -2.4057 1.473983e+01 6.901468e+00 9.867025e+00 # CTT + 2318 155 6 0.1480 1.456795e+01 6.089236e+00 7.276189e+00 # HAT + 2319 155 6 0.1480 1.490187e+01 7.448933e+00 5.229210e+00 # HAT + 2320 155 6 0.1480 1.546557e+01 9.856617e+00 5.418149e+00 # HAT + 2321 155 6 0.1480 1.569536e+01 1.090460e+01 7.654066e+00 # HAT + 2322 155 6 0.1480 1.536144e+01 9.544906e+00 9.701044e+00 # HAT + 2323 155 7 0.0920 1.502661e+01 5.868749e+00 9.668646e+00 # HT + 2324 155 7 0.0920 1.535535e+01 7.300454e+00 1.067328e+01 # HT + 2325 155 7 0.0920 1.369057e+01 6.936742e+00 1.016011e+01 # HT + 2326 156 1 -2.2897 -6.158456e+00 -2.559693e+00 1.238154e+01 # CAT + 2327 156 2 -2.3557 -5.156109e+00 -1.583005e+00 1.234440e+01 # CAO + 2328 156 3 -2.3537 -5.462517e+00 -2.532580e-01 1.265728e+01 # CAM + 2329 156 4 -2.3627 -6.771273e+00 9.979900e-02 1.300729e+01 # CAP + 2330 156 3 -2.3537 -7.773621e+00 -8.768900e-01 1.304443e+01 # CAM + 2331 156 2 -2.3557 -7.467212e+00 -2.206635e+00 1.273155e+01 # CAO + 2332 156 5 -2.4057 -5.827973e+00 -3.993919e+00 1.204409e+01 # CTT + 2333 156 6 0.1480 -4.146497e+00 -1.855363e+00 1.207439e+01 # HAT + 2334 156 6 0.1480 -4.689278e+00 5.001870e-01 1.262863e+01 # HAT + 2335 156 6 0.1480 -7.007646e+00 1.125603e+00 1.324865e+01 # HAT + 2336 156 6 0.1480 -8.783233e+00 -6.045310e-01 1.331443e+01 # HAT + 2337 156 6 0.1480 -8.240452e+00 -2.960081e+00 1.276020e+01 # HAT + 2338 156 7 0.0920 -4.792829e+00 -4.202137e+00 1.231469e+01 # HT + 2339 156 7 0.0920 -6.488980e+00 -4.659828e+00 1.259882e+01 # HT + 2340 156 7 0.0920 -5.963207e+00 -4.156564e+00 1.097481e+01 # HT + 2341 157 1 -2.2897 5.347793e+00 -8.630432e+00 1.406359e+01 # CAT + 2342 157 2 -2.3557 6.333015e+00 -8.775293e+00 1.307954e+01 # CAO + 2343 157 3 -2.3537 7.062091e+00 -7.660184e+00 1.264945e+01 # CAM + 2344 157 4 -2.3627 6.805945e+00 -6.400215e+00 1.320340e+01 # CAP + 2345 157 3 -2.3537 5.820723e+00 -6.255354e+00 1.418745e+01 # CAM + 2346 157 2 -2.3557 5.091647e+00 -7.370462e+00 1.461754e+01 # CAO + 2347 157 5 -2.4057 4.561432e+00 -9.833155e+00 1.452748e+01 # CTT + 2348 157 6 0.1480 6.530613e+00 -9.747269e+00 1.265220e+01 # HAT + 2349 157 6 0.1480 7.822119e+00 -7.771934e+00 1.189032e+01 # HAT + 2350 157 6 0.1480 7.368375e+00 -5.539988e+00 1.287161e+01 # HAT + 2351 157 6 0.1480 5.623125e+00 -5.283377e+00 1.461479e+01 # HAT + 2352 157 6 0.1480 4.331619e+00 -7.258712e+00 1.537667e+01 # HAT + 2353 157 7 0.0920 5.178453e+00 -1.072737e+01 1.443935e+01 # HT + 2354 157 7 0.0920 4.267396e+00 -9.696346e+00 1.556811e+01 # HT + 2355 157 7 0.0920 3.670004e+00 -9.945175e+00 1.391030e+01 # HT + 2356 158 1 -2.2897 3.321750e-01 -7.796423e+00 4.481877e+00 # CAT + 2357 158 2 -2.3557 1.512905e+00 -8.140109e+00 3.812731e+00 # CAO + 2358 158 3 -2.3537 2.630578e+00 -7.300482e+00 3.889099e+00 # CAM + 2359 158 4 -2.3627 2.567522e+00 -6.117168e+00 4.634613e+00 # CAP + 2360 158 3 -2.3537 1.386793e+00 -5.773481e+00 5.303759e+00 # CAM + 2361 158 2 -2.3557 2.691190e-01 -6.613108e+00 5.227392e+00 # CAO + 2362 158 5 -2.4057 -8.733150e-01 -8.702020e+00 4.399509e+00 # CTT + 2363 158 6 0.1480 1.561548e+00 -9.052951e+00 3.237620e+00 # HAT + 2364 158 6 0.1480 3.541427e+00 -7.565612e+00 3.372900e+00 # HAT + 2365 158 6 0.1480 3.429728e+00 -5.469455e+00 4.693525e+00 # HAT + 2366 158 6 0.1480 1.338150e+00 -4.860639e+00 5.878871e+00 # HAT + 2367 158 6 0.1480 -6.417290e-01 -6.347978e+00 5.743591e+00 # HAT + 2368 158 7 0.0920 -5.452730e-01 -9.734224e+00 4.276853e+00 # HT + 2369 158 7 0.0920 -1.458105e+00 -8.613537e+00 5.315092e+00 # HT + 2370 158 7 0.0920 -1.487993e+00 -8.412939e+00 3.547041e+00 # HT + 2371 159 1 -2.2897 5.524772e+00 -9.960755e+00 2.157545e+00 # CAT + 2372 159 2 -2.3557 4.454155e+00 -9.613388e+00 1.325009e+00 # CAO + 2373 159 3 -2.3537 4.673169e+00 -9.386165e+00 -3.895700e-02 # CAM + 2374 159 4 -2.3627 5.962800e+00 -9.506309e+00 -5.703870e-01 # CAP + 2375 159 3 -2.3537 7.033416e+00 -9.853676e+00 2.621490e-01 # CAM + 2376 159 2 -2.3557 6.814403e+00 -1.008090e+01 1.626114e+00 # CAO + 2377 159 5 -2.4057 5.288550e+00 -1.020583e+01 3.628679e+00 # CTT + 2378 159 6 0.1480 3.459297e+00 -9.520705e+00 1.734969e+00 # HAT + 2379 159 6 0.1480 3.847265e+00 -9.118196e+00 -6.811990e-01 # HAT + 2380 159 6 0.1480 6.131754e+00 -9.331023e+00 -1.622589e+00 # HAT + 2381 159 6 0.1480 8.028275e+00 -9.946359e+00 -1.478120e-01 # HAT + 2382 159 6 0.1480 7.640307e+00 -1.034887e+01 2.268356e+00 # HAT + 2383 159 7 0.0920 4.279375e+00 -1.059049e+01 3.776017e+00 # HT + 2384 159 7 0.0920 6.011593e+00 -1.093360e+01 3.997003e+00 # HT + 2385 159 7 0.0920 5.403920e+00 -9.270570e+00 4.176471e+00 # HT + 2386 160 1 -2.2897 5.104672e+00 1.661963e+00 -3.318084e+00 # CAT + 2387 160 2 -2.3557 5.569579e+00 7.517380e-01 -4.274825e+00 # CAO + 2388 160 3 -2.3537 4.663457e+00 1.028640e-01 -5.122119e+00 # CAM + 2389 160 4 -2.3627 3.292429e+00 3.642150e-01 -5.012672e+00 # CAP + 2390 160 3 -2.3537 2.827523e+00 1.274441e+00 -4.055931e+00 # CAM + 2391 160 2 -2.3557 3.733644e+00 1.923314e+00 -3.208638e+00 # CAO + 2392 160 5 -2.4057 6.081989e+00 2.361820e+00 -2.404218e+00 # CTT + 2393 160 6 0.1480 6.627228e+00 5.501240e-01 -4.359255e+00 # HAT + 2394 160 6 0.1480 5.022099e+00 -5.993100e-01 -5.860176e+00 # HAT + 2395 160 6 0.1480 2.593421e+00 -1.363440e-01 -5.666298e+00 # HAT + 2396 160 6 0.1480 1.769873e+00 1.476054e+00 -3.971501e+00 # HAT + 2397 160 6 0.1480 3.375002e+00 2.625488e+00 -2.470581e+00 # HAT + 2398 160 7 0.0920 7.036720e+00 2.482145e+00 -2.916187e+00 # HT + 2399 160 7 0.0920 5.689303e+00 3.341981e+00 -2.133697e+00 # HT + 2400 160 7 0.0920 6.226428e+00 1.767246e+00 -1.502154e+00 # HT + 2401 161 1 -2.2897 -7.990068e+00 -5.329315e+00 -6.623098e+00 # CAT + 2402 161 2 -2.3557 -6.680085e+00 -5.810586e+00 -6.734102e+00 # CAO + 2403 161 3 -2.3537 -5.826116e+00 -5.295764e+00 -7.716801e+00 # CAM + 2404 161 4 -2.3627 -6.282131e+00 -4.299671e+00 -8.588494e+00 # CAP + 2405 161 3 -2.3537 -7.592114e+00 -3.818400e+00 -8.477489e+00 # CAM + 2406 161 2 -2.3557 -8.446083e+00 -4.333222e+00 -7.494791e+00 # CAO + 2407 161 5 -2.4057 -8.911135e+00 -5.884587e+00 -5.563188e+00 # CTT + 2408 161 6 0.1480 -6.328302e+00 -6.579001e+00 -6.061654e+00 # HAT + 2409 161 6 0.1480 -4.815558e+00 -5.667030e+00 -7.802433e+00 # HAT + 2410 161 6 0.1480 -5.623355e+00 -3.902522e+00 -9.346576e+00 # HAT + 2411 161 6 0.1480 -7.943896e+00 -3.049985e+00 -9.149938e+00 # HAT + 2412 161 6 0.1480 -9.456641e+00 -3.961955e+00 -7.409159e+00 # HAT + 2413 161 7 0.0920 -8.324591e+00 -6.199585e+00 -4.700144e+00 # HT + 2414 161 7 0.0920 -9.620681e+00 -5.115327e+00 -5.258423e+00 # HT + 2415 161 7 0.0920 -9.453951e+00 -6.740246e+00 -5.964807e+00 # HT + 2416 162 1 -2.2897 1.292764e+01 6.799594e+00 1.480299e+01 # CAT + 2417 162 2 -2.3557 1.176741e+01 6.066701e+00 1.508001e+01 # CAO + 2418 162 3 -2.3537 1.185052e+01 4.691027e+00 1.532621e+01 # CAM + 2419 162 4 -2.3627 1.309385e+01 4.048247e+00 1.529539e+01 # CAP + 2420 162 3 -2.3537 1.425408e+01 4.781140e+00 1.501837e+01 # CAM + 2421 162 2 -2.3557 1.417097e+01 6.156813e+00 1.477217e+01 # CAO + 2422 162 5 -2.4057 1.283800e+01 8.283357e+00 1.453745e+01 # CTT + 2423 162 6 0.1480 1.080827e+01 6.562560e+00 1.510379e+01 # HAT + 2424 162 6 0.1480 1.095549e+01 4.125652e+00 1.553991e+01 # HAT + 2425 162 6 0.1480 1.315797e+01 2.987012e+00 1.548532e+01 # HAT + 2426 162 6 0.1480 1.521322e+01 4.285280e+00 1.499459e+01 # HAT + 2427 162 6 0.1480 1.506601e+01 6.722188e+00 1.455847e+01 # HAT + 2428 162 7 0.0920 1.199512e+01 8.701239e+00 1.508794e+01 # HT + 2429 162 7 0.0920 1.375913e+01 8.767374e+00 1.486201e+01 # HT + 2430 162 7 0.0920 1.269494e+01 8.454039e+00 1.347044e+01 # HT + 2431 163 1 -2.2897 -3.377246e+00 3.740501e+00 -1.361312e+01 # CAT + 2432 163 2 -2.3557 -3.073129e+00 2.710030e+00 -1.271554e+01 # CAO + 2433 163 3 -2.3537 -2.321238e+00 2.981930e+00 -1.156631e+01 # CAM + 2434 163 4 -2.3627 -1.873465e+00 4.284300e+00 -1.131466e+01 # CAP + 2435 163 3 -2.3537 -2.177581e+00 5.314771e+00 -1.221223e+01 # CAM + 2436 163 2 -2.3557 -2.929471e+00 5.042872e+00 -1.336146e+01 # CAO + 2437 163 5 -2.4057 -4.188213e+00 3.447239e+00 -1.485265e+01 # CTT + 2438 163 6 0.1480 -3.418554e+00 1.705345e+00 -1.290968e+01 # HAT + 2439 163 6 0.1480 -2.086634e+00 2.186995e+00 -1.087390e+01 # HAT + 2440 163 6 0.1480 -1.293434e+00 4.494051e+00 -1.042811e+01 # HAT + 2441 163 6 0.1480 -1.832155e+00 6.319457e+00 -1.201810e+01 # HAT + 2442 163 6 0.1480 -3.164076e+00 5.837807e+00 -1.405388e+01 # HAT + 2443 163 7 0.0920 -4.868631e+00 2.619001e+00 -1.465477e+01 # HT + 2444 163 7 0.0920 -4.763199e+00 4.331105e+00 -1.512882e+01 # HT + 2445 163 7 0.0920 -3.519043e+00 3.179615e+00 -1.567038e+01 # HT + 2446 164 1 -2.2897 -5.047939e+00 -4.647917e+00 -1.503865e+01 # CAT + 2447 164 2 -2.3557 -5.061912e+00 -6.047845e+00 -1.503660e+01 # CAO + 2448 164 3 -2.3537 -6.277979e+00 -6.735872e+00 -1.512494e+01 # CAM + 2449 164 4 -2.3627 -7.480071e+00 -6.023970e+00 -1.521532e+01 # CAP + 2450 164 3 -2.3537 -7.466098e+00 -4.624042e+00 -1.521737e+01 # CAM + 2451 164 2 -2.3557 -6.250032e+00 -3.936015e+00 -1.512903e+01 # CAO + 2452 164 5 -2.4057 -3.736326e+00 -3.905831e+00 -1.494337e+01 # CTT + 2453 164 6 0.1480 -4.134584e+00 -6.597027e+00 -1.496688e+01 # HAT + 2454 164 6 0.1480 -6.288758e+00 -7.815817e+00 -1.512336e+01 # HAT + 2455 164 6 0.1480 -8.418179e+00 -6.554734e+00 -1.528347e+01 # HAT + 2456 164 6 0.1480 -8.393427e+00 -4.074860e+00 -1.528709e+01 # HAT + 2457 164 6 0.1480 -6.239253e+00 -2.856070e+00 -1.513061e+01 # HAT + 2458 164 7 0.0920 -2.946436e+00 -4.503095e+00 -1.539884e+01 # HT + 2459 164 7 0.0920 -3.818413e+00 -2.953194e+00 -1.546668e+01 # HT + 2460 164 7 0.0920 -3.495988e+00 -3.724764e+00 -1.389573e+01 # HT + 2461 165 1 -2.2897 8.001863e+00 -6.090471e+00 -1.129725e+01 # CAT + 2462 165 2 -2.3557 8.091928e+00 -7.164614e+00 -1.219062e+01 # CAO + 2463 165 3 -2.3537 6.944618e+00 -7.892469e+00 -1.252812e+01 # CAM + 2464 165 4 -2.3627 5.707243e+00 -7.546182e+00 -1.197226e+01 # CAP + 2465 165 3 -2.3537 5.617178e+00 -6.472039e+00 -1.107889e+01 # CAM + 2466 165 2 -2.3557 6.764487e+00 -5.744184e+00 -1.074139e+01 # CAO + 2467 165 5 -2.4057 9.239318e+00 -5.305428e+00 -1.093323e+01 # CTT + 2468 165 6 0.1480 9.046474e+00 -7.431750e+00 -1.261943e+01 # HAT + 2469 165 6 0.1480 7.014096e+00 -8.721093e+00 -1.321729e+01 # HAT + 2470 165 6 0.1480 4.822175e+00 -8.107670e+00 -1.223261e+01 # HAT + 2471 165 6 0.1480 4.662631e+00 -6.204903e+00 -1.065008e+01 # HAT + 2472 165 6 0.1480 6.695008e+00 -4.915560e+00 -1.005222e+01 # HAT + 2473 165 7 0.0920 9.937528e+00 -5.318082e+00 -1.177016e+01 # HT + 2474 165 7 0.0920 8.963301e+00 -4.275609e+00 -1.070655e+01 # HT + 2475 165 7 0.0920 9.711657e+00 -5.755100e+00 -1.005986e+01 # HT + 2476 166 1 -2.2897 -1.110602e+00 2.274025e+00 3.053234e+00 # CAT + 2477 166 2 -2.3557 -3.738200e-01 2.535818e+00 4.214534e+00 # CAO + 2478 166 3 -2.3537 -1.023746e+00 2.989927e+00 5.368389e+00 # CAM + 2479 166 4 -2.3627 -2.410454e+00 3.182243e+00 5.360944e+00 # CAP + 2480 166 3 -2.3537 -3.147236e+00 2.920449e+00 4.199645e+00 # CAM + 2481 166 2 -2.3557 -2.497311e+00 2.466341e+00 3.045790e+00 # CAO + 2482 166 5 -2.4057 -4.096110e-01 1.784236e+00 1.808719e+00 # CTT + 2483 166 6 0.1480 6.959260e-01 2.387460e+00 4.220277e+00 # HAT + 2484 166 6 0.1480 -4.553720e-01 3.191881e+00 6.264248e+00 # HAT + 2485 166 6 0.1480 -2.911826e+00 3.532555e+00 6.251061e+00 # HAT + 2486 166 6 0.1480 -4.216983e+00 3.068808e+00 4.193902e+00 # HAT + 2487 166 6 0.1480 -3.065686e+00 2.264386e+00 2.149930e+00 # HAT + 2488 166 7 0.0920 4.703450e-01 1.205971e+00 2.090480e+00 # HT + 2489 166 7 0.0920 -1.088114e+00 1.154981e+00 1.232723e+00 # HT + 2490 166 7 0.0920 -1.043300e-01 2.637696e+00 1.203319e+00 # HT + 2491 167 1 -2.2897 2.019364e+00 1.358022e+01 -6.321715e+00 # CAT + 2492 167 2 -2.3557 2.403359e+00 1.224988e+01 -6.114996e+00 # CAO + 2493 167 3 -2.3537 1.950629e+00 1.155811e+01 -4.985177e+00 # CAM + 2494 167 4 -2.3627 1.113906e+00 1.219668e+01 -4.062077e+00 # CAP + 2495 167 3 -2.3537 7.299110e-01 1.352703e+01 -4.268796e+00 # CAM + 2496 167 2 -2.3557 1.182640e+00 1.421880e+01 -5.398614e+00 # CAO + 2497 167 5 -2.4057 2.507665e+00 1.432634e+01 -7.540306e+00 # CTT + 2498 167 6 0.1480 3.048832e+00 1.175726e+01 -6.827102e+00 # HAT + 2499 167 6 0.1480 2.246854e+00 1.053184e+01 -4.825708e+00 # HAT + 2500 167 6 0.1480 7.646570e-01 1.166303e+01 -3.190501e+00 # HAT + 2501 167 6 0.1480 8.443800e-02 1.401964e+01 -3.556689e+00 # HAT + 2502 167 6 0.1480 8.864150e-01 1.524506e+01 -5.558083e+00 # HAT + 2503 167 7 0.0920 2.661644e+00 1.362399e+01 -8.359505e+00 # HT + 2504 167 7 0.0920 1.765742e+00 1.506901e+01 -7.833743e+00 # HT + 2505 167 7 0.0920 3.448592e+00 1.482540e+01 -7.308566e+00 # HT + 2506 168 1 -2.2897 1.087030e+01 -1.087734e+01 1.120032e+01 # CAT + 2507 168 2 -2.3557 1.125090e+01 -1.176333e+01 1.018535e+01 # CAO + 2508 168 3 -2.3537 1.029277e+01 -1.225833e+01 9.292617e+00 # CAM + 2509 168 4 -2.3627 8.954049e+00 -1.186732e+01 9.414847e+00 # CAP + 2510 168 3 -2.3537 8.573453e+00 -1.098133e+01 1.042981e+01 # CAM + 2511 168 2 -2.3557 9.531578e+00 -1.048633e+01 1.132255e+01 # CAO + 2512 168 5 -2.4057 1.190371e+01 -1.034345e+01 1.216320e+01 # CTT + 2513 168 6 0.1480 1.228362e+01 -1.206497e+01 1.009106e+01 # HAT + 2514 168 6 0.1480 1.058637e+01 -1.294181e+01 8.509642e+00 # HAT + 2515 168 6 0.1480 8.214923e+00 -1.224917e+01 8.726164e+00 # HAT + 2516 168 6 0.1480 7.540724e+00 -1.067969e+01 1.052411e+01 # HAT + 2517 168 6 0.1480 9.237975e+00 -9.802851e+00 1.210553e+01 # HAT + 2518 168 7 0.0920 1.287097e+01 -1.028625e+01 1.166397e+01 # HT + 2519 168 7 0.0920 1.160914e+01 -9.349042e+00 1.249857e+01 # HT + 2520 168 7 0.0920 1.197804e+01 -1.100914e+01 1.302311e+01 # HT + 2521 169 1 -2.2897 -1.353616e+01 -1.030034e+00 -1.354210e+01 # CAT + 2522 169 2 -2.3557 -1.247673e+01 -1.935247e+00 -1.367696e+01 # CAO + 2523 169 3 -2.3537 -1.116202e+01 -1.513760e+00 -1.344479e+01 # CAM + 2524 169 4 -2.3627 -1.090675e+01 -1.870620e-01 -1.307777e+01 # CAP + 2525 169 3 -2.3537 -1.196618e+01 7.181510e-01 -1.294291e+01 # CAM + 2526 169 2 -2.3557 -1.328089e+01 2.966650e-01 -1.317507e+01 # CAO + 2527 169 5 -2.4057 -1.495416e+01 -1.484636e+00 -1.379250e+01 # CTT + 2528 169 6 0.1480 -1.267365e+01 -2.958700e+00 -1.396009e+01 # HAT + 2529 169 6 0.1480 -1.034474e+01 -2.212067e+00 -1.354883e+01 # HAT + 2530 169 6 0.1480 -9.892549e+00 1.380850e-01 -1.289867e+01 # HAT + 2531 169 6 0.1480 -1.176926e+01 1.741604e+00 -1.265977e+01 # HAT + 2532 169 6 0.1480 -1.409817e+01 9.949720e-01 -1.307104e+01 # HAT + 2533 169 7 0.0920 -1.504715e+01 -2.541299e+00 -1.354167e+01 # HT + 2534 169 7 0.0920 -1.563734e+01 -9.032690e-01 -1.317333e+01 # HT + 2535 169 7 0.0920 -1.520304e+01 -1.337965e+00 -1.484352e+01 # HT + 2536 170 1 -2.2897 -9.776519e+00 8.663007e+00 8.064009e+00 # CAT + 2537 170 2 -2.3557 -8.973606e+00 7.580481e+00 7.685238e+00 # CAO + 2538 170 3 -2.3537 -9.466861e+00 6.621857e+00 6.792074e+00 # CAM + 2539 170 4 -2.3627 -1.076303e+01 6.745760e+00 6.277683e+00 # CAP + 2540 170 3 -2.3537 -1.156594e+01 7.828287e+00 6.656455e+00 # CAM + 2541 170 2 -2.3557 -1.107269e+01 8.786910e+00 7.549618e+00 # CAO + 2542 170 5 -2.4057 -9.244509e+00 9.696951e+00 9.027350e+00 # CTT + 2543 170 6 0.1480 -7.973706e+00 7.484899e+00 8.082054e+00 # HAT + 2544 170 6 0.1480 -8.847471e+00 5.786766e+00 6.499878e+00 # HAT + 2545 170 6 0.1480 -1.114354e+01 6.006251e+00 5.588671e+00 # HAT + 2546 170 6 0.1480 -1.256584e+01 7.923869e+00 6.259638e+00 # HAT + 2547 170 6 0.1480 -1.169208e+01 9.622002e+00 7.841813e+00 # HAT + 2548 170 7 0.0920 -8.163304e+00 9.776977e+00 8.914678e+00 # HT + 2549 170 7 0.0920 -9.703848e+00 1.066239e+01 8.815145e+00 # HT + 2550 170 7 0.0920 -9.481793e+00 9.398902e+00 1.004861e+01 # HT + 2551 171 1 -2.2897 -1.360872e+01 1.342994e+01 -1.165809e+01 # CAT + 2552 171 2 -2.3557 -1.228082e+01 1.335143e+01 -1.209454e+01 # CAO + 2553 171 3 -2.3537 -1.181263e+01 1.218177e+01 -1.270504e+01 # CAM + 2554 171 4 -2.3627 -1.267236e+01 1.109063e+01 -1.287908e+01 # CAP + 2555 171 3 -2.3537 -1.400027e+01 1.116915e+01 -1.244262e+01 # CAM + 2556 171 2 -2.3557 -1.446845e+01 1.233881e+01 -1.183213e+01 # CAO + 2557 171 5 -2.4057 -1.411369e+01 1.469150e+01 -1.099962e+01 # CTT + 2558 171 6 0.1480 -1.161760e+01 1.419316e+01 -1.196029e+01 # HAT + 2559 171 6 0.1480 -1.078825e+01 1.212120e+01 -1.304174e+01 # HAT + 2560 171 6 0.1480 -1.231119e+01 1.018832e+01 -1.335004e+01 # HAT + 2561 171 6 0.1480 -1.466348e+01 1.032741e+01 -1.257688e+01 # HAT + 2562 171 6 0.1480 -1.549284e+01 1.239938e+01 -1.149543e+01 # HAT + 2563 171 7 0.0920 -1.357260e+01 1.555059e+01 -1.139622e+01 # HT + 2564 171 7 0.0920 -1.517814e+01 1.480742e+01 -1.120363e+01 # HT + 2565 171 7 0.0920 -1.395537e+01 1.462846e+01 -9.923027e+00 # HT + 2566 172 1 -2.2897 1.389519e+01 2.485259e+00 1.299849e+01 # CAT + 2567 172 2 -2.3557 1.290828e+01 1.539973e+00 1.330255e+01 # CAO + 2568 172 3 -2.3537 1.156842e+01 1.933772e+00 1.340100e+01 # CAM + 2569 172 4 -2.3627 1.121546e+01 3.272856e+00 1.319539e+01 # CAP + 2570 172 3 -2.3537 1.220237e+01 4.218143e+00 1.289134e+01 # CAM + 2571 172 2 -2.3557 1.354223e+01 3.824345e+00 1.279289e+01 # CAO + 2572 172 5 -2.4057 1.534032e+01 2.060520e+00 1.289231e+01 # CTT + 2573 172 6 0.1480 1.318056e+01 5.069640e-01 1.346116e+01 # HAT + 2574 172 6 0.1480 1.080709e+01 1.204550e+00 1.363555e+01 # HAT + 2575 172 6 0.1480 1.018185e+01 3.576644e+00 1.327134e+01 # HAT + 2576 172 6 0.1480 1.193009e+01 5.251152e+00 1.273273e+01 # HAT + 2577 172 6 0.1480 1.430356e+01 4.553566e+00 1.255833e+01 # HAT + 2578 172 7 0.0920 1.539151e+01 1.026013e+00 1.255278e+01 # HT + 2579 172 7 0.0920 1.585677e+01 2.702545e+00 1.217874e+01 # HT + 2580 172 7 0.0920 1.581735e+01 2.145964e+00 1.386865e+01 # HT + 2581 173 1 -2.2897 -1.484313e+01 -2.172971e+00 -2.676600e-02 # CAT + 2582 173 2 -2.3557 -1.401990e+01 -1.171460e+00 -5.552330e-01 # CAO + 2583 173 3 -2.3537 -1.393181e+01 -9.968400e-01 -1.941504e+00 # CAM + 2584 173 4 -2.3627 -1.466695e+01 -1.823731e+00 -2.799308e+00 # CAP + 2585 173 3 -2.3537 -1.549017e+01 -2.825242e+00 -2.270842e+00 # CAM + 2586 173 2 -2.3557 -1.557826e+01 -2.999863e+00 -8.845710e-01 # CAO + 2587 173 5 -2.4057 -1.493814e+01 -2.361311e+00 1.468426e+00 # CTT + 2588 173 6 0.1480 -1.345280e+01 -5.335730e-01 1.065020e-01 # HAT + 2589 173 6 0.1480 -1.329675e+01 -2.242460e-01 -2.349178e+00 # HAT + 2590 173 6 0.1480 -1.459899e+01 -1.689025e+00 -3.868718e+00 # HAT + 2591 173 6 0.1480 -1.605728e+01 -3.463130e+00 -2.932577e+00 # HAT + 2592 173 6 0.1480 -1.621332e+01 -3.772457e+00 -4.768970e-01 # HAT + 2593 173 7 0.0920 -1.478146e+01 -1.404438e+00 1.966367e+00 # HT + 2594 173 7 0.0920 -1.592516e+01 -2.746327e+00 1.724661e+00 # HT + 2595 173 7 0.0920 -1.417649e+01 -3.069315e+00 1.795096e+00 # HT + 2596 174 1 -2.2897 1.158764e+01 6.596540e-01 -1.381122e+01 # CAT + 2597 174 2 -2.3557 1.171831e+01 -3.742800e-02 -1.260416e+01 # CAO + 2598 174 3 -2.3537 1.295993e+01 -9.496100e-02 -1.195990e+01 # CAM + 2599 174 4 -2.3627 1.407088e+01 5.445890e-01 -1.252271e+01 # CAP + 2600 174 3 -2.3537 1.394022e+01 1.241670e+00 -1.372977e+01 # CAM + 2601 174 2 -2.3557 1.269860e+01 1.299203e+00 -1.437403e+01 # CAO + 2602 174 5 -2.4057 1.024846e+01 7.217070e-01 -1.450610e+01 # CTT + 2603 174 6 0.1480 1.086128e+01 -5.307950e-01 -1.216999e+01 # HAT + 2604 174 6 0.1480 1.306073e+01 -6.327100e-01 -1.102874e+01 # HAT + 2605 174 6 0.1480 1.502871e+01 5.002060e-01 -1.202571e+01 # HAT + 2606 174 6 0.1480 1.479724e+01 1.735037e+00 -1.416394e+01 # HAT + 2607 174 6 0.1480 1.259780e+01 1.836952e+00 -1.530519e+01 # HAT + 2608 174 7 0.0920 9.451144e+00 6.742970e-01 -1.376439e+01 # HT + 2609 174 7 0.0920 1.017059e+01 1.655269e+00 -1.506332e+01 # HT + 2610 174 7 0.0920 1.015559e+01 -1.195900e-01 -1.519290e+01 # HT + 2611 175 1 -2.2897 5.827072e+00 9.473576e+00 -1.185464e+00 # CAT + 2612 175 2 -2.3557 6.676509e+00 1.006857e+01 -2.125910e+00 # CAO + 2613 175 3 -2.3537 6.140518e+00 1.083965e+01 -3.164252e+00 # CAM + 2614 175 4 -2.3627 4.755090e+00 1.101573e+01 -3.262148e+00 # CAP + 2615 175 3 -2.3537 3.905653e+00 1.042074e+01 -2.321702e+00 # CAM + 2616 175 2 -2.3557 4.441644e+00 9.649659e+00 -1.283360e+00 # CAO + 2617 175 5 -2.4057 6.405177e+00 8.641916e+00 -6.553700e-02 # CTT + 2618 175 6 0.1480 7.745268e+00 9.932736e+00 -2.050390e+00 # HAT + 2619 175 6 0.1480 6.795798e+00 1.129864e+01 -3.889739e+00 # HAT + 2620 175 6 0.1480 4.341611e+00 1.161056e+01 -4.063156e+00 # HAT + 2621 175 6 0.1480 2.836894e+00 1.055657e+01 -2.397222e+00 # HAT + 2622 175 6 0.1480 3.786364e+00 9.190663e+00 -5.578730e-01 # HAT + 2623 175 7 0.0920 7.397067e+00 9.014753e+00 1.899000e-01 # HT + 2624 175 7 0.0920 5.756868e+00 8.707308e+00 8.082590e-01 # HT + 2625 175 7 0.0920 6.479497e+00 7.602496e+00 -3.851980e-01 # HT + 2626 176 1 -2.2897 -2.122912e+00 -1.483338e+01 7.414950e-01 # CAT + 2627 176 2 -2.3557 -2.789685e+00 -1.475037e+01 -4.867240e-01 # CAO + 2628 176 3 -2.3537 -4.181364e+00 -1.489362e+01 -5.387970e-01 # CAM + 2629 176 4 -2.3627 -4.906269e+00 -1.511987e+01 6.373490e-01 # CAP + 2630 176 3 -2.3537 -4.239496e+00 -1.520288e+01 1.865568e+00 # CAM + 2631 176 2 -2.3557 -2.847818e+00 -1.505964e+01 1.917642e+00 # CAO + 2632 176 5 -2.4057 -6.218880e-01 -1.467888e+01 7.976600e-01 # CTT + 2633 176 6 0.1480 -2.230472e+00 -1.457583e+01 -1.394037e+00 # HAT + 2634 176 6 0.1480 -4.695731e+00 -1.482958e+01 -1.486281e+00 # HAT + 2635 176 6 0.1480 -5.979850e+00 -1.523038e+01 5.971780e-01 # HAT + 2636 176 6 0.1480 -4.798710e+00 -1.537742e+01 2.772881e+00 # HAT + 2637 176 6 0.1480 -2.333450e+00 -1.512368e+01 2.865125e+00 # HAT + 2638 176 7 0.0920 -2.934260e-01 -1.402134e+01 -7.234000e-03 # HT + 2639 176 7 0.0920 -3.360900e-01 -1.424832e+01 1.757364e+00 # HT + 2640 176 7 0.0920 -1.510860e-01 -1.565531e+01 6.834490e-01 # HT + 2641 177 1 -2.2897 9.515090e+00 -8.536665e+00 1.503099e+01 # CAT + 2642 177 2 -2.3557 8.489560e+00 -7.588200e+00 1.512428e+01 # CAO + 2643 177 3 -2.3537 8.801377e+00 -6.225783e+00 1.520545e+01 # CAM + 2644 177 4 -2.3627 1.013872e+01 -5.811831e+00 1.519334e+01 # CAP + 2645 177 3 -2.3537 1.116425e+01 -6.760296e+00 1.510005e+01 # CAM + 2646 177 2 -2.3557 1.085244e+01 -8.122712e+00 1.501888e+01 # CAO + 2647 177 5 -2.4057 9.178773e+00 -1.000613e+01 1.494343e+01 # CTT + 2648 177 6 0.1480 7.457892e+00 -7.907535e+00 1.513362e+01 # HAT + 2649 177 6 0.1480 8.010254e+00 -5.494110e+00 1.527742e+01 # HAT + 2650 177 6 0.1480 1.037927e+01 -4.760823e+00 1.525596e+01 # HAT + 2651 177 6 0.1480 1.219592e+01 -6.440961e+00 1.509071e+01 # HAT + 2652 177 6 0.1480 1.164356e+01 -8.854385e+00 1.494691e+01 # HAT + 2653 177 7 0.0920 8.215495e+00 -1.013007e+01 1.444862e+01 # HT + 2654 177 7 0.0920 9.949643e+00 -1.052235e+01 1.437127e+01 # HT + 2655 177 7 0.0920 9.128063e+00 -1.042821e+01 1.594711e+01 # HT + 2656 178 1 -2.2897 1.367948e+01 5.896505e+00 -1.390580e+01 # CAT + 2657 178 2 -2.3557 1.296901e+01 4.728532e+00 -1.420757e+01 # CAO + 2658 178 3 -2.3537 1.174486e+01 4.808414e+00 -1.488216e+01 # CAM + 2659 178 4 -2.3627 1.123118e+01 6.056268e+00 -1.525498e+01 # CAP + 2660 178 3 -2.3537 1.194166e+01 7.224241e+00 -1.495321e+01 # CAM + 2661 178 2 -2.3557 1.316581e+01 7.144360e+00 -1.427862e+01 # CAO + 2662 178 5 -2.4057 1.499982e+01 5.810348e+00 -1.317820e+01 # CTT + 2663 178 6 0.1480 1.336528e+01 3.765902e+00 -1.391996e+01 # HAT + 2664 178 6 0.1480 1.119678e+01 3.907406e+00 -1.511495e+01 # HAT + 2665 178 6 0.1480 1.028684e+01 6.117892e+00 -1.577537e+01 # HAT + 2666 178 6 0.1480 1.154539e+01 8.186872e+00 -1.524081e+01 # HAT + 2667 178 6 0.1480 1.371389e+01 8.045368e+00 -1.404582e+01 # HAT + 2668 178 7 0.0920 1.549151e+01 4.869830e+00 -1.342672e+01 # HT + 2669 178 7 0.0920 1.563595e+01 6.642839e+00 -1.347887e+01 # HT + 2670 178 7 0.0920 1.482644e+01 5.856091e+00 -1.210305e+01 # HT + 2671 179 1 -2.2897 7.461620e-01 8.867300e-01 1.424244e+01 # CAT + 2672 179 2 -2.3557 4.145600e-02 -3.086450e-01 1.442810e+01 # CAO + 2673 179 3 -2.3537 -1.062513e+00 -6.032940e-01 1.361913e+01 # CAM + 2674 179 4 -2.3627 -1.461776e+00 2.974320e-01 1.262450e+01 # CAP + 2675 179 3 -2.3537 -7.570700e-01 1.492807e+00 1.243885e+01 # CAM + 2676 179 2 -2.3557 3.468990e-01 1.787456e+00 1.324782e+01 # CAO + 2677 179 5 -2.4057 1.936871e+00 1.204531e+00 1.511498e+01 # CTT + 2678 179 6 0.1480 3.494590e-01 -1.003490e+00 1.519538e+01 # HAT + 2679 179 6 0.1480 -1.606144e+00 -1.525440e+00 1.376235e+01 # HAT + 2680 179 6 0.1480 -2.313410e+00 7.013100e-02 1.200044e+01 # HAT + 2681 179 6 0.1480 -1.065073e+00 2.187653e+00 1.167156e+01 # HAT + 2682 179 6 0.1480 8.905290e-01 2.709603e+00 1.310460e+01 # HAT + 2683 179 7 0.0920 2.420938e+00 2.773530e-01 1.542177e+01 # HT + 2684 179 7 0.0920 2.645106e+00 1.815710e+00 1.455555e+01 # HT + 2685 179 7 0.0920 1.605311e+00 1.750259e+00 1.599835e+01 # HT + 2686 180 1 -2.2897 8.257893e+00 1.390264e+01 -8.376581e+00 # CAT + 2687 180 2 -2.3557 9.097894e+00 1.306944e+01 -7.628136e+00 # CAO + 2688 180 3 -2.3537 8.556801e+00 1.200737e+01 -6.893824e+00 # CAM + 2689 180 4 -2.3627 7.175709e+00 1.177849e+01 -6.907958e+00 # CAP + 2690 180 3 -2.3537 6.335708e+00 1.261170e+01 -7.656404e+00 # CAM + 2691 180 2 -2.3557 6.876800e+00 1.367377e+01 -8.390715e+00 # CAO + 2692 180 5 -2.4057 8.841499e+00 1.504817e+01 -9.168589e+00 # CTT + 2693 180 6 0.1480 1.016331e+01 1.324600e+01 -7.617232e+00 # HAT + 2694 180 6 0.1480 9.204802e+00 1.136461e+01 -6.316452e+00 # HAT + 2695 180 6 0.1480 6.758295e+00 1.095918e+01 -6.341489e+00 # HAT + 2696 180 6 0.1480 5.270293e+00 1.243514e+01 -7.667307e+00 # HAT + 2697 180 6 0.1480 6.228799e+00 1.431653e+01 -8.968087e+00 # HAT + 2698 180 7 0.0920 9.852580e+00 1.479317e+01 -9.486066e+00 # HT + 2699 180 7 0.0920 8.222489e+00 1.523670e+01 -1.004573e+01 # HT + 2700 180 7 0.0920 8.871305e+00 1.594271e+01 -8.546493e+00 # HT + 2701 181 1 -2.2897 1.444772e+01 -3.863891e+00 1.817972e+00 # CAT + 2702 181 2 -2.3557 1.422203e+01 -4.194798e+00 3.159451e+00 # CAO + 2703 181 3 -2.3537 1.359364e+01 -5.402369e+00 3.486394e+00 # CAM + 2704 181 4 -2.3627 1.319093e+01 -6.279033e+00 2.471857e+00 # CAP + 2705 181 3 -2.3537 1.341661e+01 -5.948125e+00 1.130378e+00 # CAM + 2706 181 2 -2.3557 1.404501e+01 -4.740555e+00 8.034350e-01 # CAO + 2707 181 5 -2.4057 1.512549e+01 -2.561440e+00 1.465340e+00 # CTT + 2708 181 6 0.1480 1.453270e+01 -3.518515e+00 3.942093e+00 # HAT + 2709 181 6 0.1480 1.341954e+01 -5.657641e+00 4.521249e+00 # HAT + 2710 181 6 0.1480 1.270617e+01 -7.210588e+00 2.724070e+00 # HAT + 2711 181 6 0.1480 1.310595e+01 -6.624409e+00 3.477350e-01 # HAT + 2712 181 6 0.1480 1.421911e+01 -4.485284e+00 -2.314210e-01 # HAT + 2713 181 7 0.0920 1.581131e+01 -2.280137e+00 2.264475e+00 # HT + 2714 181 7 0.0920 1.568139e+01 -2.680675e+00 5.353630e-01 # HT + 2715 181 7 0.0920 1.437371e+01 -1.781991e+00 1.341273e+00 # HT + 2716 182 1 -2.2897 -7.049633e+00 3.258089e+00 -3.485856e+00 # CAT + 2717 182 2 -2.3557 -5.944612e+00 3.940870e+00 -4.008100e+00 # CAO + 2718 182 3 -2.3537 -5.908871e+00 5.340124e+00 -3.979612e+00 # CAM + 2719 182 4 -2.3627 -6.978151e+00 6.056597e+00 -3.428880e+00 # CAP + 2720 182 3 -2.3537 -8.083172e+00 5.373816e+00 -2.906636e+00 # CAM + 2721 182 2 -2.3557 -8.118913e+00 3.974563e+00 -2.935124e+00 # CAO + 2722 182 5 -2.4057 -7.088183e+00 1.748895e+00 -3.516583e+00 # CTT + 2723 182 6 0.1480 -5.119739e+00 3.388162e+00 -4.432951e+00 # HAT + 2724 182 6 0.1480 -5.056426e+00 5.866840e+00 -4.382486e+00 # HAT + 2725 182 6 0.1480 -6.950579e+00 7.136021e+00 -3.406903e+00 # HAT + 2726 182 6 0.1480 -8.908045e+00 5.926525e+00 -2.481785e+00 # HAT + 2727 182 6 0.1480 -8.971358e+00 3.447847e+00 -2.532250e+00 # HAT + 2728 182 7 0.0920 -6.072539e+00 1.357698e+00 -3.457133e+00 # HT + 2729 182 7 0.0920 -7.668289e+00 1.382425e+00 -2.669661e+00 # HT + 2730 182 7 0.0920 -7.551586e+00 1.415593e+00 -4.445166e+00 # HT + 2731 183 1 -2.2897 2.502015e+00 4.732922e+00 -7.662594e+00 # CAT + 2732 183 2 -2.3557 1.227819e+00 4.651111e+00 -7.088372e+00 # CAO + 2733 183 3 -2.3537 2.742260e-01 3.776189e+00 -7.622387e+00 # CAM + 2734 183 4 -2.3627 5.948300e-01 2.983078e+00 -8.730624e+00 # CAP + 2735 183 3 -2.3537 1.869026e+00 3.064889e+00 -9.304845e+00 # CAM + 2736 183 2 -2.3557 2.822619e+00 3.939811e+00 -8.770831e+00 # CAO + 2737 183 5 -2.4057 3.530533e+00 5.676588e+00 -7.086621e+00 # CTT + 2738 183 6 0.1480 9.804960e-01 5.262940e+00 -6.233447e+00 # HAT + 2739 183 6 0.1480 -7.087250e-01 3.713077e+00 -7.179416e+00 # HAT + 2740 183 6 0.1480 -1.407990e-01 2.308138e+00 -9.142578e+00 # HAT + 2741 183 6 0.1480 2.116348e+00 2.453060e+00 -1.015977e+01 # HAT + 2742 183 6 0.1480 3.805570e+00 4.002923e+00 -9.213802e+00 # HAT + 2743 183 7 0.0920 3.358422e+00 5.793319e+00 -6.016643e+00 # HT + 2744 183 7 0.0920 4.528867e+00 5.271286e+00 -7.251423e+00 # HT + 2745 183 7 0.0920 3.447806e+00 6.647317e+00 -7.575437e+00 # HT + 2746 184 1 -2.2897 2.488684e+00 -1.208082e+00 -1.389090e+00 # CAT + 2747 184 2 -2.3557 2.406245e+00 -1.648242e+00 -2.715537e+00 # CAO + 2748 184 3 -2.3537 1.238156e+00 -2.267307e+00 -3.176329e+00 # CAM + 2749 184 4 -2.3627 1.525080e-01 -2.446211e+00 -2.310674e+00 # CAP + 2750 184 3 -2.3537 2.349470e-01 -2.006051e+00 -9.842260e-01 # CAM + 2751 184 2 -2.3557 1.403034e+00 -1.386987e+00 -5.234340e-01 # CAO + 2752 184 5 -2.4057 3.748550e+00 -5.403760e-01 -8.920920e-01 # CTT + 2753 184 6 0.1480 3.243745e+00 -1.510229e+00 -3.383328e+00 # HAT + 2754 184 6 0.1480 1.174561e+00 -2.606858e+00 -4.199589e+00 # HAT + 2755 184 6 0.1480 -7.485890e-01 -2.923776e+00 -2.666142e+00 # HAT + 2756 184 6 0.1480 -6.025540e-01 -2.144064e+00 -3.164350e-01 # HAT + 2757 184 6 0.1480 1.466630e+00 -1.047435e+00 4.998260e-01 # HAT + 2758 184 7 0.0920 4.233116e+00 -1.790700e-02 -1.716909e+00 # HT + 2759 184 7 0.0920 3.496847e+00 1.738310e-01 -1.080940e-01 # HT + 2760 184 7 0.0920 4.426419e+00 -1.294381e+00 -4.920050e-01 # HT + 2761 185 1 -2.2897 6.499895e+00 1.238470e+01 7.987218e+00 # CAT + 2762 185 2 -2.3557 6.407935e+00 1.292084e+01 9.277217e+00 # CAO + 2763 185 3 -2.3537 5.541048e+00 1.399058e+01 9.530512e+00 # CAM + 2764 185 4 -2.3627 4.766122e+00 1.452418e+01 8.493807e+00 # CAP + 2765 185 3 -2.3537 4.858083e+00 1.398804e+01 7.203808e+00 # CAM + 2766 185 2 -2.3557 5.724968e+00 1.291830e+01 6.950513e+00 # CAO + 2767 185 5 -2.4057 7.434893e+00 1.123090e+01 7.714021e+00 # CTT + 2768 185 6 0.1480 7.005734e+00 1.250920e+01 1.007696e+01 # HAT + 2769 185 6 0.1480 5.470107e+00 1.440417e+01 1.052565e+01 # HAT + 2770 185 6 0.1480 4.097381e+00 1.534941e+01 8.689206e+00 # HAT + 2771 185 6 0.1480 4.260282e+00 1.439968e+01 6.404064e+00 # HAT + 2772 185 6 0.1480 5.795909e+00 1.250471e+01 5.955371e+00 # HAT + 2773 185 7 0.0920 7.534249e+00 1.062240e+01 8.612887e+00 # HT + 2774 185 7 0.0920 7.033011e+00 1.062054e+01 6.905287e+00 # HT + 2775 185 7 0.0920 8.413312e+00 1.161571e+01 7.426403e+00 # HT + 2776 186 1 -2.2897 -6.530651e+00 -1.265391e+00 -6.616663e+00 # CAT + 2777 186 2 -2.3557 -7.198240e+00 -2.283231e+00 -5.925051e+00 # CAO + 2778 186 3 -2.3537 -6.469391e+00 -3.320646e+00 -5.331293e+00 # CAM + 2779 186 4 -2.3627 -5.072952e+00 -3.340221e+00 -5.429148e+00 # CAP + 2780 186 3 -2.3537 -4.405363e+00 -2.322382e+00 -6.120760e+00 # CAM + 2781 186 2 -2.3557 -5.134212e+00 -1.284967e+00 -6.714517e+00 # CAO + 2782 186 5 -2.4057 -7.316767e+00 -1.464650e-01 -7.257074e+00 # CTT + 2783 186 6 0.1480 -8.275493e+00 -2.268130e+00 -5.849564e+00 # HAT + 2784 186 6 0.1480 -6.984388e+00 -4.105836e+00 -4.797764e+00 # HAT + 2785 186 6 0.1480 -4.510696e+00 -4.140513e+00 -4.971106e+00 # HAT + 2786 186 6 0.1480 -3.328110e+00 -2.337483e+00 -6.196247e+00 # HAT + 2787 186 6 0.1480 -4.619215e+00 -4.997760e-01 -7.248047e+00 # HAT + 2788 186 7 0.0920 -8.229357e+00 2.936800e-02 -6.687544e+00 # HT + 2789 186 7 0.0920 -6.714538e+00 7.620080e-01 -7.266944e+00 # HT + 2790 186 7 0.0920 -7.574675e+00 -4.219210e-01 -8.279672e+00 # HT + 2791 187 1 -2.2897 6.095636e+00 -8.359262e+00 7.428506e+00 # CAT + 2792 187 2 -2.3557 6.964857e+00 -8.012640e+00 8.469807e+00 # CAO + 2793 187 3 -2.3537 7.037953e+00 -6.684987e+00 8.907979e+00 # CAM + 2794 187 4 -2.3627 6.241829e+00 -5.703957e+00 8.304850e+00 # CAP + 2795 187 3 -2.3537 5.372608e+00 -6.050579e+00 7.263549e+00 # CAM + 2796 187 2 -2.3557 5.299511e+00 -7.378231e+00 6.825377e+00 # CAO + 2797 187 5 -2.4057 6.016796e+00 -9.791230e+00 6.955906e+00 # CTT + 2798 187 6 0.1480 7.579010e+00 -8.769435e+00 8.935078e+00 # HAT + 2799 187 6 0.1480 7.708495e+00 -6.417592e+00 9.711268e+00 # HAT + 2800 187 6 0.1480 6.298217e+00 -4.679767e+00 8.642868e+00 # HAT + 2801 187 6 0.1480 4.758454e+00 -5.293783e+00 6.798278e+00 # HAT + 2802 187 6 0.1480 4.628969e+00 -7.645626e+00 6.022087e+00 # HAT + 2803 187 7 0.0920 6.236452e+00 -1.046132e+01 7.787073e+00 # HT + 2804 187 7 0.0920 5.014232e+00 -9.995714e+00 6.580204e+00 # HT + 2805 187 7 0.0920 6.742711e+00 -9.951804e+00 6.158810e+00 # HT + 2806 188 1 -2.2897 -1.740414e+00 -8.387832e+00 -1.100746e+01 # CAT + 2807 188 2 -2.3557 -1.999287e+00 -7.117476e+00 -1.153583e+01 # CAO + 2808 188 3 -2.3537 -3.185823e+00 -6.880791e+00 -1.224018e+01 # CAM + 2809 188 4 -2.3627 -4.113485e+00 -7.914461e+00 -1.241616e+01 # CAP + 2810 188 3 -2.3537 -3.854612e+00 -9.184817e+00 -1.188779e+01 # CAM + 2811 188 2 -2.3557 -2.668077e+00 -9.421503e+00 -1.118343e+01 # CAO + 2812 188 5 -2.4057 -4.606500e-01 -8.643115e+00 -1.024776e+01 # CTT + 2813 188 6 0.1480 -1.283662e+00 -6.320074e+00 -1.140008e+01 # HAT + 2814 188 6 0.1480 -3.385525e+00 -5.900802e+00 -1.264779e+01 # HAT + 2815 188 6 0.1480 -5.028813e+00 -7.731875e+00 -1.295952e+01 # HAT + 2816 188 6 0.1480 -4.570238e+00 -9.982220e+00 -1.202354e+01 # HAT + 2817 188 6 0.1480 -2.468374e+00 -1.040149e+01 -1.077583e+01 # HAT + 2818 188 7 0.0920 -1.398260e-01 -7.724587e+00 -9.756357e+00 # HT + 2819 188 7 0.0920 -6.306590e-01 -9.415543e+00 -9.497727e+00 # HT + 2820 188 7 0.0920 3.136500e-01 -8.973753e+00 -1.094003e+01 # HT + 2821 189 1 -2.2897 -6.395831e+00 -8.968700e+00 4.116490e+00 # CAT + 2822 189 2 -2.3557 -7.311288e+00 -8.133883e+00 4.768426e+00 # CAO + 2823 189 3 -2.3537 -6.946709e+00 -7.487054e+00 5.955310e+00 # CAM + 2824 189 4 -2.3627 -5.666674e+00 -7.675041e+00 6.490259e+00 # CAP + 2825 189 3 -2.3537 -4.751217e+00 -8.509857e+00 5.838323e+00 # CAM + 2826 189 2 -2.3557 -5.115795e+00 -9.156686e+00 4.651439e+00 # CAO + 2827 189 5 -2.4057 -6.789055e+00 -9.666351e+00 2.836351e+00 # CTT + 2828 189 6 0.1480 -8.298743e+00 -7.988865e+00 4.355752e+00 # HAT + 2829 189 6 0.1480 -7.652919e+00 -6.843053e+00 6.458232e+00 # HAT + 2830 189 6 0.1480 -5.385427e+00 -7.176058e+00 7.405855e+00 # HAT + 2831 189 6 0.1480 -3.763760e+00 -8.654875e+00 6.250998e+00 # HAT + 2832 189 6 0.1480 -4.409585e+00 -9.800688e+00 4.148517e+00 # HAT + 2833 189 7 0.0920 -7.517201e+00 -9.058342e+00 2.299482e+00 # HT + 2834 189 7 0.0920 -5.905899e+00 -9.808991e+00 2.213623e+00 # HT + 2835 189 7 0.0920 -7.228318e+00 -1.063604e+01 3.070560e+00 # HT + 2836 190 1 -2.2897 -1.552224e+00 1.304410e+01 -1.945146e+00 # CAT + 2837 190 2 -2.3557 -1.811149e+00 1.441590e+01 -1.839755e+00 # CAO + 2838 190 3 -2.3537 -2.388413e+00 1.510384e+01 -2.913768e+00 # CAM + 2839 190 4 -2.3627 -2.706752e+00 1.441998e+01 -4.093170e+00 # CAP + 2840 190 3 -2.3537 -2.447828e+00 1.304818e+01 -4.198561e+00 # CAM + 2841 190 2 -2.3557 -1.870564e+00 1.236023e+01 -3.124549e+00 # CAO + 2842 190 5 -2.4057 -9.296040e-01 1.230210e+01 -7.867480e-01 # CTT + 2843 190 6 0.1480 -1.565572e+00 1.494345e+01 -9.299310e-01 # HAT + 2844 190 6 0.1480 -2.588154e+00 1.616209e+01 -2.832466e+00 # HAT + 2845 190 6 0.1480 -3.152070e+00 1.495068e+01 -4.921694e+00 # HAT + 2846 190 6 0.1480 -2.693404e+00 1.252062e+01 -5.108386e+00 # HAT + 2847 190 6 0.1480 -1.670822e+00 1.130198e+01 -3.205851e+00 # HAT + 2848 190 7 0.0920 -1.225639e+00 1.277507e+01 1.496080e-01 # HT + 2849 190 7 0.0920 -1.269245e+00 1.126639e+01 -7.933200e-01 # HT + 2850 190 7 0.0920 1.561520e-01 1.232847e+01 -8.791480e-01 # HT + 2851 191 1 -2.2897 5.414297e+00 2.981189e+00 -6.176554e+00 # CAT + 2852 191 2 -2.3557 4.958390e+00 2.000237e+00 -7.065307e+00 # CAO + 2853 191 3 -2.3537 3.594411e+00 1.690726e+00 -7.126671e+00 # CAM + 2854 191 4 -2.3627 2.686340e+00 2.362168e+00 -6.299282e+00 # CAP + 2855 191 3 -2.3537 3.142247e+00 3.343119e+00 -5.410529e+00 # CAM + 2856 191 2 -2.3557 4.506225e+00 3.652630e+00 -5.349164e+00 # CAO + 2857 191 5 -2.4057 6.885445e+00 3.315018e+00 -6.110368e+00 # CTT + 2858 191 6 0.1480 5.658902e+00 1.482268e+00 -7.703578e+00 # HAT + 2859 191 6 0.1480 3.242711e+00 9.339920e-01 -7.812280e+00 # HAT + 2860 191 6 0.1480 1.634127e+00 2.123402e+00 -6.346620e+00 # HAT + 2861 191 6 0.1480 2.441734e+00 3.861089e+00 -4.772257e+00 # HAT + 2862 191 6 0.1480 4.857925e+00 4.409364e+00 -4.663555e+00 # HAT + 2863 191 7 0.0920 7.340821e+00 3.147531e+00 -7.086422e+00 # HT + 2864 191 7 0.0920 7.008972e+00 4.360245e+00 -5.826922e+00 # HT + 2865 191 7 0.0920 7.370006e+00 2.678597e+00 -5.369917e+00 # HT + 2866 192 1 -2.2897 -1.317401e+01 2.235010e+00 -2.093310e+00 # CAT + 2867 192 2 -2.3557 -1.201646e+01 2.075060e+00 -1.322284e+00 # CAO + 2868 192 3 -2.3537 -1.082984e+01 1.638379e+00 -1.923327e+00 # CAM + 2869 192 4 -2.3627 -1.080078e+01 1.361647e+00 -3.295396e+00 # CAP + 2870 192 3 -2.3537 -1.195833e+01 1.521596e+00 -4.066422e+00 # CAM + 2871 192 2 -2.3557 -1.314495e+01 1.958277e+00 -3.465380e+00 # CAO + 2872 192 5 -2.4057 -1.445386e+01 2.706002e+00 -1.445043e+00 # CTT + 2873 192 6 0.1480 -1.203887e+01 2.288539e+00 -2.638300e-01 # HAT + 2874 192 6 0.1480 -9.936868e+00 1.514989e+00 -1.328535e+00 # HAT + 2875 192 6 0.1480 -9.885389e+00 1.024778e+00 -3.759058e+00 # HAT + 2876 192 6 0.1480 -1.193592e+01 1.308117e+00 -5.124877e+00 # HAT + 2877 192 6 0.1480 -1.403792e+01 2.081667e+00 -4.060172e+00 # HAT + 2878 192 7 0.0920 -1.421714e+01 3.349828e+00 -5.979570e-01 # HT + 2879 192 7 0.0920 -1.504536e+01 3.264120e+00 -2.170805e+00 # HT + 2880 192 7 0.0920 -1.502425e+01 1.844529e+00 -1.097746e+00 # HT + 2881 193 1 -2.2897 5.525683e+00 -1.475982e+01 1.370636e+01 # CAT + 2882 193 2 -2.3557 5.896111e+00 -1.506207e+01 1.239052e+01 # CAO + 2883 193 3 -2.3537 7.219616e+00 -1.541329e+01 1.209901e+01 # CAM + 2884 193 4 -2.3627 8.172692e+00 -1.546227e+01 1.312334e+01 # CAP + 2885 193 3 -2.3537 7.802263e+00 -1.516002e+01 1.443918e+01 # CAM + 2886 193 2 -2.3557 6.478759e+00 -1.480880e+01 1.473069e+01 # CAO + 2887 193 5 -2.4057 4.098189e+00 -1.438101e+01 1.402078e+01 # CTT + 2888 193 6 0.1480 5.160881e+00 -1.502429e+01 1.160033e+01 # HAT + 2889 193 6 0.1480 7.505375e+00 -1.564645e+01 1.108394e+01 # HAT + 2890 193 6 0.1480 9.193682e+00 -1.573321e+01 1.289846e+01 # HAT + 2891 193 6 0.1480 8.537494e+00 -1.519781e+01 1.522937e+01 # HAT + 2892 193 6 0.1480 6.193000e+00 -1.457564e+01 1.574576e+01 # HAT + 2893 193 7 0.0920 3.427204e+00 -1.487707e+01 1.331949e+01 # HT + 2894 193 7 0.0920 3.854817e+00 -1.469120e+01 1.503697e+01 # HT + 2895 193 7 0.0920 3.980636e+00 -1.330091e+01 1.393315e+01 # HT + 2896 194 1 -2.2897 -3.310230e-01 -1.389826e+01 5.677412e+00 # CAT + 2897 194 2 -2.3557 -1.358414e+00 -1.481879e+01 5.916352e+00 # CAO + 2898 194 3 -2.3537 -2.634615e+00 -1.459690e+01 5.385241e+00 # CAM + 2899 194 4 -2.3627 -2.883424e+00 -1.345449e+01 4.615191e+00 # CAP + 2900 194 3 -2.3537 -1.856033e+00 -1.253396e+01 4.376251e+00 # CAM + 2901 194 2 -2.3557 -5.798320e-01 -1.275584e+01 4.907361e+00 # CAO + 2902 194 5 -2.4057 1.045450e+00 -1.413758e+01 6.250252e+00 # CTT + 2903 194 6 0.1480 -1.166475e+00 -1.570008e+01 6.510390e+00 # HAT + 2904 194 6 0.1480 -3.427173e+00 -1.530703e+01 5.569566e+00 # HAT + 2905 194 6 0.1480 -3.867922e+00 -1.328332e+01 4.205477e+00 # HAT + 2906 194 6 0.1480 -2.047972e+00 -1.165266e+01 3.782212e+00 # HAT + 2907 194 6 0.1480 2.127260e-01 -1.204572e+01 4.723037e+00 # HAT + 2908 194 7 0.0920 1.223345e+00 -1.520970e+01 6.333984e+00 # HT + 2909 194 7 0.0920 1.794757e+00 -1.369568e+01 5.593472e+00 # HT + 2910 194 7 0.0920 1.113275e+00 -1.368037e+01 7.237396e+00 # HT + 2911 195 1 -2.2897 -5.882757e+00 1.207718e+01 1.390659e+01 # CAT + 2912 195 2 -2.3557 -6.150973e+00 1.226499e+01 1.254542e+01 # CAO + 2913 195 3 -2.3537 -6.910744e+00 1.336384e+01 1.212678e+01 # CAM + 2914 195 4 -2.3627 -7.402299e+00 1.427489e+01 1.306931e+01 # CAP + 2915 195 3 -2.3537 -7.134083e+00 1.408708e+01 1.443048e+01 # CAM + 2916 195 2 -2.3557 -6.374312e+00 1.298823e+01 1.484912e+01 # CAO + 2917 195 5 -2.4057 -5.063289e+00 1.089198e+01 1.435813e+01 # CTT + 2918 195 6 0.1480 -5.771774e+00 1.156218e+01 1.181833e+01 # HAT + 2919 195 6 0.1480 -7.117654e+00 1.350873e+01 1.107673e+01 # HAT + 2920 195 6 0.1480 -7.988408e+00 1.512258e+01 1.274636e+01 # HAT + 2921 195 6 0.1480 -7.513283e+00 1.478989e+01 1.515758e+01 # HAT + 2922 195 6 0.1480 -6.167402e+00 1.284334e+01 1.589917e+01 # HAT + 2923 195 7 0.0920 -4.354971e+00 1.062002e+01 1.357555e+01 # HT + 2924 195 7 0.0920 -4.518882e+00 1.115081e+01 1.526627e+01 # HT + 2925 195 7 0.0920 -5.723637e+00 1.004836e+01 1.455896e+01 # HT + 2926 196 1 -2.2897 -1.238219e+01 -6.156582e+00 3.380572e+00 # CAT + 2927 196 2 -2.3557 -1.334353e+01 -5.343366e+00 3.992551e+00 # CAO + 2928 196 3 -2.3537 -1.451124e+01 -4.998602e+00 3.301471e+00 # CAM + 2929 196 4 -2.3627 -1.471761e+01 -5.467054e+00 1.998412e+00 # CAP + 2930 196 3 -2.3537 -1.375628e+01 -6.280269e+00 1.386433e+00 # CAM + 2931 196 2 -2.3557 -1.258857e+01 -6.625033e+00 2.077513e+00 # CAO + 2932 196 5 -2.4057 -1.112273e+01 -6.528434e+00 4.125951e+00 # CTT + 2933 196 6 0.1480 -1.318432e+01 -4.981989e+00 4.997767e+00 # HAT + 2934 196 6 0.1480 -1.525284e+01 -4.371265e+00 3.773569e+00 # HAT + 2935 196 6 0.1480 -1.561842e+01 -5.201093e+00 1.465293e+00 # HAT + 2936 196 6 0.1480 -1.391548e+01 -6.641646e+00 3.812160e-01 # HAT + 2937 196 6 0.1480 -1.184697e+01 -7.252371e+00 1.605415e+00 # HAT + 2938 196 7 0.0920 -1.133024e+01 -6.565081e+00 5.195389e+00 # HT + 2939 196 7 0.0920 -1.077617e+01 -7.505714e+00 3.789917e+00 # HT + 2940 196 7 0.0920 -1.035135e+01 -5.783314e+00 3.931368e+00 # HT + 2941 197 1 -2.2897 -5.514279e+00 -2.651366e+00 1.504457e+01 # CAT + 2942 197 2 -2.3557 -5.915400e+00 -3.987426e+00 1.492606e+01 # CAO + 2943 197 3 -2.3537 -7.265943e+00 -4.328013e+00 1.506761e+01 # CAM + 2944 197 4 -2.3627 -8.215362e+00 -3.332539e+00 1.532768e+01 # CAP + 2945 197 3 -2.3537 -7.814241e+00 -1.996479e+00 1.544619e+01 # CAM + 2946 197 2 -2.3557 -6.463700e+00 -1.655892e+00 1.530463e+01 # CAO + 2947 197 5 -2.4057 -4.057624e+00 -2.284019e+00 1.489189e+01 # CTT + 2948 197 6 0.1480 -5.182991e+00 -4.755363e+00 1.472544e+01 # HAT + 2949 197 6 0.1480 -7.575379e+00 -5.358688e+00 1.497619e+01 # HAT + 2950 197 6 0.1480 -9.257209e+00 -3.595277e+00 1.543688e+01 # HAT + 2951 197 6 0.1480 -8.546651e+00 -1.228542e+00 1.564681e+01 # HAT + 2952 197 6 0.1480 -6.154263e+00 -6.252170e-01 1.539605e+01 # HAT + 2953 197 7 0.0920 -3.574883e+00 -2.985449e+00 1.421141e+01 # HT + 2954 197 7 0.0920 -3.977287e+00 -1.274304e+00 1.448925e+01 # HT + 2955 197 7 0.0920 -3.567713e+00 -2.326756e+00 1.586465e+01 # HT + 2956 198 1 -2.2897 -1.086921e+01 -1.289564e+01 -9.489864e+00 # CAT + 2957 198 2 -2.3557 -1.033218e+01 -1.226149e+01 -1.061656e+01 # CAO + 2958 198 3 -2.3537 -9.084394e+00 -1.163164e+01 -1.053711e+01 # CAM + 2959 198 4 -2.3627 -8.373641e+00 -1.163593e+01 -9.330952e+00 # CAP + 2960 198 3 -2.3537 -8.910675e+00 -1.227008e+01 -8.204252e+00 # CAM + 2961 198 2 -2.3557 -1.015846e+01 -1.289993e+01 -8.283708e+00 # CAO + 2962 198 5 -2.4057 -1.221504e+01 -1.357498e+01 -9.575563e+00 # CTT + 2963 198 6 0.1480 -1.088047e+01 -1.225818e+01 -1.154703e+01 # HAT + 2964 198 6 0.1480 -8.670111e+00 -1.114244e+01 -1.140628e+01 # HAT + 2965 198 6 0.1480 -7.411063e+00 -1.115004e+01 -9.269656e+00 # HAT + 2966 198 6 0.1480 -8.362379e+00 -1.227339e+01 -7.273788e+00 # HAT + 2967 198 6 0.1480 -1.057274e+01 -1.338913e+01 -7.414539e+00 # HAT + 2968 198 7 0.0920 -1.237304e+01 -1.394282e+01 -1.058939e+01 # HT + 2969 198 7 0.0920 -1.224555e+01 -1.441138e+01 -8.877270e+00 # HT + 2970 198 7 0.0920 -1.299940e+01 -1.286184e+01 -9.321986e+00 # HT + 2971 199 1 -2.2897 -3.678911e+00 -1.404636e+01 1.441704e+01 # CAT + 2972 199 2 -2.3557 -3.908525e+00 -1.274929e+01 1.394281e+01 # CAO + 2973 199 3 -2.3537 -5.200093e+00 -1.221011e+01 1.397639e+01 # CAM + 2974 199 4 -2.3627 -6.262047e+00 -1.296798e+01 1.448421e+01 # CAP + 2975 199 3 -2.3537 -6.032434e+00 -1.426505e+01 1.495844e+01 # CAM + 2976 199 2 -2.3557 -4.740866e+00 -1.480424e+01 1.492486e+01 # CAO + 2977 199 5 -2.4057 -2.285863e+00 -1.462791e+01 1.438082e+01 # CTT + 2978 199 6 0.1480 -3.089303e+00 -1.216465e+01 1.355107e+01 # HAT + 2979 199 6 0.1480 -5.377223e+00 -1.120951e+01 1.361056e+01 # HAT + 2980 199 6 0.1480 -7.258400e+00 -1.255204e+01 1.451011e+01 # HAT + 2981 199 6 0.1480 -6.851656e+00 -1.484970e+01 1.535018e+01 # HAT + 2982 199 6 0.1480 -4.563736e+00 -1.580483e+01 1.529069e+01 # HAT + 2983 199 7 0.0920 -1.554187e+00 -1.382625e+01 1.448129e+01 # HT + 2984 199 7 0.0920 -2.165054e+00 -1.533441e+01 1.520203e+01 # HT + 2985 199 7 0.0920 -2.131342e+00 -1.514348e+01 1.343297e+01 # HT + 2986 200 1 -2.2897 -1.063285e+01 8.561015e+00 -8.050563e+00 # CAT + 2987 200 2 -2.3557 -9.532956e+00 7.704269e+00 -8.177930e+00 # CAO + 2988 200 3 -2.3537 -9.726573e+00 6.318431e+00 -8.222262e+00 # CAM + 2989 200 4 -2.3627 -1.102008e+01 5.789339e+00 -8.139227e+00 # CAP + 2990 200 3 -2.3537 -1.211998e+01 6.646085e+00 -8.011861e+00 # CAM + 2991 200 2 -2.3557 -1.192636e+01 8.031922e+00 -7.967528e+00 # CAO + 2992 200 5 -2.4057 -1.042402e+01 1.005574e+01 -8.002748e+00 # CTT + 2993 200 6 0.1480 -8.535106e+00 8.112425e+00 -8.241985e+00 # HAT + 2994 200 6 0.1480 -8.878084e+00 5.657512e+00 -8.320516e+00 # HAT + 2995 200 6 0.1480 -1.116944e+01 4.720263e+00 -8.173426e+00 # HAT + 2996 200 6 0.1480 -1.311782e+01 6.237927e+00 -7.947805e+00 # HAT + 2997 200 6 0.1480 -1.277485e+01 8.692841e+00 -7.869274e+00 # HAT + 2998 200 7 0.0920 -9.537351e+00 1.031790e+01 -8.579978e+00 # HT + 2999 200 7 0.0920 -1.129390e+01 1.055837e+01 -8.425562e+00 # HT + 3000 200 7 0.0920 -1.028985e+01 1.037147e+01 -6.968139e+00 # HT + 3001 201 1 -2.2897 -3.364643e+00 -4.878223e+00 8.756435e+00 # CAT + 3002 201 2 -2.3557 -3.105328e+00 -5.029538e+00 7.389007e+00 # CAO + 3003 201 3 -2.3537 -2.590532e+00 -3.956828e+00 6.651255e+00 # CAM + 3004 201 4 -2.3627 -2.335051e+00 -2.732803e+00 7.280931e+00 # CAP + 3005 201 3 -2.3537 -2.594366e+00 -2.581488e+00 8.648359e+00 # CAM + 3006 201 2 -2.3557 -3.109162e+00 -3.654198e+00 9.386111e+00 # CAO + 3007 201 5 -2.4057 -3.919887e+00 -6.035217e+00 9.552153e+00 # CTT + 3008 201 6 0.1480 -3.302414e+00 -5.973786e+00 6.903257e+00 # HAT + 3009 201 6 0.1480 -2.390489e+00 -4.073556e+00 5.596382e+00 # HAT + 3010 201 6 0.1480 -1.937922e+00 -1.905284e+00 6.711808e+00 # HAT + 3011 201 6 0.1480 -2.397280e+00 -1.637240e+00 9.134109e+00 # HAT + 3012 201 6 0.1480 -3.309204e+00 -3.537469e+00 1.044098e+01 # HAT + 3013 201 7 0.0920 -3.574526e+00 -6.973853e+00 9.118805e+00 # HT + 3014 201 7 0.0920 -3.577339e+00 -5.964472e+00 1.058451e+01 # HT + 3015 201 7 0.0920 -5.009172e+00 -6.003696e+00 9.528355e+00 # HT + 3016 202 1 -2.2897 -6.204205e+00 -1.326058e+01 -1.472969e+01 # CAT + 3017 202 2 -2.3557 -5.991274e+00 -1.209594e+01 -1.398253e+01 # CAO + 3018 202 3 -2.3537 -7.024459e+00 -1.116365e+01 -1.382967e+01 # CAM + 3019 202 4 -2.3627 -8.270574e+00 -1.139600e+01 -1.442399e+01 # CAP + 3020 202 3 -2.3537 -8.483505e+00 -1.256065e+01 -1.517115e+01 # CAM + 3021 202 2 -2.3557 -7.450321e+00 -1.349294e+01 -1.532401e+01 # CAO + 3022 202 5 -2.4057 -5.089842e+00 -1.426613e+01 -1.489456e+01 # CTT + 3023 202 6 0.1480 -5.029985e+00 -1.191669e+01 -1.352406e+01 # HAT + 3024 202 6 0.1480 -6.860198e+00 -1.026520e+01 -1.325329e+01 # HAT + 3025 202 6 0.1480 -9.067603e+00 -1.067681e+01 -1.430607e+01 # HAT + 3026 202 6 0.1480 -9.444795e+00 -1.273990e+01 -1.562962e+01 # HAT + 3027 202 6 0.1480 -7.614582e+00 -1.439138e+01 -1.590039e+01 # HAT + 3028 202 7 0.0920 -4.442863e+00 -1.423927e+01 -1.401775e+01 # HT + 3029 202 7 0.0920 -5.513677e+00 -1.526455e+01 -1.500228e+01 # HT + 3030 202 7 0.0920 -4.507433e+00 -1.402143e+01 -1.578283e+01 # HT + 3031 203 1 -2.2897 1.034287e+01 1.302354e+01 -3.944776e+00 # CAT + 3032 203 2 -2.3557 9.343867e+00 1.357643e+01 -4.754899e+00 # CAO + 3033 203 3 -2.3537 9.640272e+00 1.465964e+01 -5.590836e+00 # CAM + 3034 203 4 -2.3627 1.093568e+01 1.518997e+01 -5.616649e+00 # CAP + 3035 203 3 -2.3537 1.193469e+01 1.463708e+01 -4.806526e+00 # CAM + 3036 203 2 -2.3557 1.163828e+01 1.355387e+01 -3.970589e+00 # CAO + 3037 203 5 -2.4057 1.002318e+01 1.185522e+01 -3.043158e+00 # CTT + 3038 203 6 0.1480 8.344550e+00 1.316732e+01 -4.734986e+00 # HAT + 3039 203 6 0.1480 8.869611e+00 1.508616e+01 -6.215789e+00 # HAT + 3040 203 6 0.1480 1.116434e+01 1.602559e+01 -6.261515e+00 # HAT + 3041 203 6 0.1480 1.293401e+01 1.504619e+01 -4.826439e+00 # HAT + 3042 203 6 0.1480 1.240895e+01 1.312735e+01 -3.345637e+00 # HAT + 3043 203 7 0.0920 9.229905e+00 1.125655e+01 -3.490834e+00 # HT + 3044 203 7 0.0920 1.091381e+01 1.123999e+01 -2.915217e+00 # HT + 3045 203 7 0.0920 9.694721e+00 1.222456e+01 -2.071663e+00 # HT + 3046 204 1 -2.2897 -2.744967e+00 1.345101e+00 -6.350607e+00 # CAT + 3047 204 2 -2.3557 -1.400370e+00 9.885780e-01 -6.192646e+00 # CAO + 3048 204 3 -2.3537 -9.972000e-01 2.585550e-01 -5.068137e+00 # CAM + 3049 204 4 -2.3627 -1.938625e+00 -1.149460e-01 -4.101590e+00 # CAP + 3050 204 3 -2.3537 -3.283222e+00 2.415770e-01 -4.259550e+00 # CAM + 3051 204 2 -2.3557 -3.686393e+00 9.716000e-01 -5.384058e+00 # CAO + 3052 204 5 -2.4057 -3.179815e+00 2.132483e+00 -7.563469e+00 # CTT + 3053 204 6 0.1480 -6.741270e-01 1.276707e+00 -6.938268e+00 # HAT + 3054 204 6 0.1480 4.006100e-02 -1.647700e-02 -4.946282e+00 # HAT + 3055 204 6 0.1480 -1.627608e+00 -6.781070e-01 -3.234111e+00 # HAT + 3056 204 6 0.1480 -4.009465e+00 -4.655200e-02 -3.513927e+00 # HAT + 3057 204 6 0.1480 -4.723653e+00 1.246632e+00 -5.505914e+00 # HAT + 3058 204 7 0.0920 -2.532164e+00 1.890089e+00 -8.406021e+00 # HT + 3059 204 7 0.0920 -4.209907e+00 1.877629e+00 -7.812588e+00 # HT + 3060 204 7 0.0920 -3.111718e+00 3.198913e+00 -7.348553e+00 # HT + 3061 205 1 -2.2897 4.540297e+00 -3.988752e+00 1.300658e+00 # CAT + 3062 205 2 -2.3557 3.827865e+00 -5.176111e+00 1.507103e+00 # CAO + 3063 205 3 -2.3537 4.106183e+00 -6.304247e+00 7.261740e-01 # CAM + 3064 205 4 -2.3627 5.096933e+00 -6.245023e+00 -2.611990e-01 # CAP + 3065 205 3 -2.3537 5.809365e+00 -5.057665e+00 -4.676440e-01 # CAM + 3066 205 2 -2.3557 5.531048e+00 -3.929529e+00 3.132840e-01 # CAO + 3067 205 5 -2.4057 4.240111e+00 -2.771978e+00 2.142945e+00 # CTT + 3068 205 6 0.1480 3.063572e+00 -5.221797e+00 2.268791e+00 # HAT + 3069 205 6 0.1480 3.556592e+00 -7.220209e+00 8.854320e-01 # HAT + 3070 205 6 0.1480 5.311636e+00 -7.115300e+00 -8.636300e-01 # HAT + 3071 205 6 0.1480 6.573659e+00 -5.011979e+00 -1.229332e+00 # HAT + 3072 205 6 0.1480 6.080638e+00 -3.013567e+00 1.540270e-01 # HAT + 3073 205 7 0.0920 3.893913e+00 -3.087223e+00 3.127256e+00 # HT + 3074 205 7 0.0920 5.143902e+00 -2.172340e+00 2.251096e+00 # HT + 3075 205 7 0.0920 3.465521e+00 -2.176788e+00 1.659356e+00 # HT + 3076 206 1 -2.2897 1.255695e+01 2.235945e+00 4.897591e+00 # CAT + 3077 206 2 -2.3557 1.304331e+01 9.618420e-01 4.581186e+00 # CAO + 3078 206 3 -2.3537 1.425329e+01 5.186480e-01 5.128477e+00 # CAM + 3079 206 4 -2.3627 1.497691e+01 1.349557e+00 5.992172e+00 # CAP + 3080 206 3 -2.3537 1.449054e+01 2.623660e+00 6.308577e+00 # CAM + 3081 206 2 -2.3557 1.328056e+01 3.066854e+00 5.761287e+00 # CAO + 3082 206 5 -2.4057 1.125190e+01 2.713962e+00 4.307299e+00 # CTT + 3083 206 6 0.1480 1.248509e+01 3.208560e-01 3.914907e+00 # HAT + 3084 206 6 0.1480 1.462849e+01 -4.642310e-01 4.884394e+00 # HAT + 3085 206 6 0.1480 1.591032e+01 1.007665e+00 6.414368e+00 # HAT + 3086 206 6 0.1480 1.504876e+01 3.264647e+00 6.974857e+00 # HAT + 3087 206 6 0.1480 1.290537e+01 4.049734e+00 6.005370e+00 # HAT + 3088 206 7 0.0920 1.059688e+01 1.860261e+00 4.133371e+00 # HT + 3089 206 7 0.0920 1.077101e+01 3.405158e+00 4.999462e+00 # HT + 3090 206 7 0.0920 1.144441e+01 3.222014e+00 3.362354e+00 # HT + 3091 207 1 -2.2897 -1.498549e+01 8.233727e+00 5.715321e+00 # CAT + 3092 207 2 -2.3557 -1.499714e+01 7.430636e+00 4.568626e+00 # CAO + 3093 207 3 -2.3537 -1.513734e+01 6.042748e+00 4.687433e+00 # CAM + 3094 207 4 -2.3627 -1.526588e+01 5.457954e+00 5.952933e+00 # CAP + 3095 207 3 -2.3537 -1.525423e+01 6.261046e+00 7.099627e+00 # CAM + 3096 207 2 -2.3557 -1.511403e+01 7.648932e+00 6.980821e+00 # CAO + 3097 207 5 -2.4057 -1.483427e+01 9.730662e+00 5.587180e+00 # CTT + 3098 207 6 0.1480 -1.489798e+01 7.881763e+00 3.592383e+00 # HAT + 3099 207 6 0.1480 -1.514633e+01 5.423221e+00 3.802840e+00 # HAT + 3100 207 6 0.1480 -1.537403e+01 4.387298e+00 6.044584e+00 # HAT + 3101 207 6 0.1480 -1.535339e+01 5.809917e+00 8.075871e+00 # HAT + 3102 207 6 0.1480 -1.510504e+01 8.268460e+00 7.865414e+00 # HAT + 3103 207 7 0.0920 -1.526550e+01 1.006033e+01 4.641950e+00 # HT + 3104 207 7 0.0920 -1.535129e+01 1.022054e+01 6.412293e+00 # HT + 3105 207 7 0.0920 -1.377673e+01 9.993212e+00 5.614664e+00 # HT + 3106 208 1 -2.2897 -9.936892e+00 -3.099620e-01 2.660255e+00 # CAT + 3107 208 2 -2.3557 -1.131494e+01 -5.310740e-01 2.770235e+00 # CAO + 3108 208 3 -2.3537 -1.179012e+01 -1.701989e+00 3.372865e+00 # CAM + 3109 208 4 -2.3627 -1.088725e+01 -2.651792e+00 3.865514e+00 # CAP + 3110 208 3 -2.3537 -9.509204e+00 -2.430680e+00 3.755534e+00 # CAM + 3111 208 2 -2.3557 -9.034024e+00 -1.259765e+00 3.152905e+00 # CAO + 3112 208 5 -2.4057 -9.424378e+00 9.529530e-01 2.010276e+00 # CTT + 3113 208 6 0.1480 -1.201144e+01 2.016310e-01 2.390191e+00 # HAT + 3114 208 6 0.1480 -1.285318e+01 -1.872561e+00 3.457707e+00 # HAT + 3115 208 6 0.1480 -1.125382e+01 -3.555070e+00 4.330401e+00 # HAT + 3116 208 6 0.1480 -8.812705e+00 -3.163386e+00 4.135578e+00 # HAT + 3117 208 6 0.1480 -7.970959e+00 -1.089193e+00 3.068063e+00 # HAT + 3118 208 7 0.0920 -1.013923e+01 1.760193e+00 2.169800e+00 # HT + 3119 208 7 0.0920 -8.465238e+00 1.225396e+00 2.450647e+00 # HT + 3120 208 7 0.0920 -9.298175e+00 7.862090e-01 9.405240e-01 # HT + 3121 209 1 -2.2897 -1.128588e+01 1.082310e+01 -7.797800e-01 # CAT + 3122 209 2 -2.3557 -1.018425e+01 1.033878e+01 -6.435400e-02 # CAO + 3123 209 3 -2.3537 -9.865241e+00 8.976310e+00 -1.080970e-01 # CAM + 3124 209 4 -2.3627 -1.064787e+01 8.098158e+00 -8.672670e-01 # CAP + 3125 209 3 -2.3537 -1.174951e+01 8.582475e+00 -1.582693e+00 # CAM + 3126 209 2 -2.3557 -1.206851e+01 9.944944e+00 -1.538950e+00 # CAO + 3127 209 5 -2.4057 -1.162995e+01 1.229262e+01 -7.326000e-01 # CTT + 3128 209 6 0.1480 -9.580504e+00 1.101621e+01 5.212910e-01 # HAT + 3129 209 6 0.1480 -9.015408e+00 8.602694e+00 4.438030e-01 # HAT + 3130 209 6 0.1480 -1.040178e+01 7.047110e+00 -9.010120e-01 # HAT + 3131 209 6 0.1480 -1.235325e+01 7.905043e+00 -2.168339e+00 # HAT + 3132 209 6 0.1480 -1.291835e+01 1.031856e+01 -2.090851e+00 # HAT + 3133 209 7 0.0920 -1.071999e+01 1.287489e+01 -5.876350e-01 # HT + 3134 209 7 0.0920 -1.210287e+01 1.258585e+01 -1.669861e+00 # HT + 3135 209 7 0.0920 -1.231572e+01 1.247939e+01 9.380100e-02 # HT + 3136 210 1 -2.2897 1.301040e+01 2.812060e+00 9.018224e+00 # CAT + 3137 210 2 -2.3557 1.250388e+01 1.946096e+00 8.041730e+00 # CAO + 3138 210 3 -2.3537 1.129930e+01 2.247944e+00 7.395293e+00 # CAM + 3139 210 4 -2.3627 1.060124e+01 3.415756e+00 7.725349e+00 # CAP + 3140 210 3 -2.3537 1.110777e+01 4.281720e+00 8.701843e+00 # CAM + 3141 210 2 -2.3557 1.231235e+01 3.979872e+00 9.348280e+00 # CAO + 3142 210 5 -2.4057 1.430962e+01 2.486495e+00 9.715452e+00 # CTT + 3143 210 6 0.1480 1.304237e+01 1.045213e+00 7.787115e+00 # HAT + 3144 210 6 0.1480 1.090855e+01 1.579915e+00 6.641997e+00 # HAT + 3145 210 6 0.1480 9.671998e+00 3.648610e+00 7.226669e+00 # HAT + 3146 210 6 0.1480 1.056927e+01 5.182603e+00 8.956458e+00 # HAT + 3147 210 6 0.1480 1.270309e+01 4.647901e+00 1.010158e+01 # HAT + 3148 210 7 0.0920 1.495160e+01 1.918646e+00 9.042022e+00 # HT + 3149 210 7 0.0920 1.481104e+01 3.411262e+00 1.000092e+01 # HT + 3150 210 7 0.0920 1.410541e+01 1.894235e+00 1.060743e+01 # HT + 3151 211 1 -2.2897 9.281277e+00 6.265614e+00 -2.826980e+00 # CAT + 3152 211 2 -2.3557 9.830021e+00 7.297883e+00 -2.056720e+00 # CAO + 3153 211 3 -2.3537 1.121024e+01 7.531180e+00 -2.080367e+00 # CAM + 3154 211 4 -2.3627 1.204172e+01 6.732208e+00 -2.874274e+00 # CAP + 3155 211 3 -2.3537 1.149298e+01 5.699939e+00 -3.644534e+00 # CAM + 3156 211 2 -2.3557 1.011275e+01 5.466641e+00 -3.620886e+00 # CAO + 3157 211 5 -2.4057 7.792609e+00 6.013986e+00 -2.801474e+00 # CTT + 3158 211 6 0.1480 9.188595e+00 7.914233e+00 -1.444278e+00 # HAT + 3159 211 6 0.1480 1.163356e+01 8.327502e+00 -1.486167e+00 # HAT + 3160 211 6 0.1480 1.310646e+01 6.912180e+00 -2.892516e+00 # HAT + 3161 211 6 0.1480 1.213440e+01 5.083589e+00 -4.256976e+00 # HAT + 3162 211 6 0.1480 9.689438e+00 4.670319e+00 -4.215087e+00 # HAT + 3163 211 7 0.0920 7.268372e+00 6.951036e+00 -2.613820e+00 # HT + 3164 211 7 0.0920 7.475874e+00 5.607063e+00 -3.761783e+00 # HT + 3165 211 7 0.0920 7.557451e+00 5.301963e+00 -2.010384e+00 # HT + 3166 212 1 -2.2897 -4.721170e-01 -5.109767e+00 9.475459e+00 # CAT + 3167 212 2 -2.3557 -1.063280e-01 -3.903542e+00 8.866181e+00 # CAO + 3168 212 3 -2.3537 -2.049970e-01 -2.701819e+00 9.577607e+00 # CAM + 3169 212 4 -2.3627 -6.694560e-01 -2.706321e+00 1.089831e+01 # CAP + 3170 212 3 -2.3537 -1.035245e+00 -3.912546e+00 1.150759e+01 # CAM + 3171 212 2 -2.3557 -9.365750e-01 -5.114269e+00 1.079616e+01 # CAO + 3172 212 5 -2.4057 -3.656950e-01 -6.405911e+00 8.708136e+00 # CTT + 3173 212 6 0.1480 2.519690e-01 -3.900068e+00 7.847353e+00 # HAT + 3174 212 6 0.1480 7.718300e-02 -1.771302e+00 9.107593e+00 # HAT + 3175 212 6 0.1480 -7.455720e-01 -1.779278e+00 1.144712e+01 # HAT + 3176 212 6 0.1480 -1.393541e+00 -3.916019e+00 1.252642e+01 # HAT + 3177 212 6 0.1480 -1.218755e+00 -6.044785e+00 1.126618e+01 # HAT + 3178 212 7 0.0920 4.459430e-01 -6.334511e+00 7.984086e+00 # HT + 3179 212 7 0.0920 -1.633870e-01 -7.223081e+00 9.400526e+00 # HT + 3180 212 7 0.0920 -1.302708e+00 -6.597096e+00 8.185112e+00 # HT + 3181 213 1 -2.2897 2.686429e+00 -9.732333e+00 7.577507e+00 # CAT + 3182 213 2 -2.3557 3.221801e+00 -1.090485e+01 8.123937e+00 # CAO + 3183 213 3 -2.3537 4.195198e+00 -1.082862e+01 9.127275e+00 # CAM + 3184 213 4 -2.3627 4.633223e+00 -9.579871e+00 9.584183e+00 # CAP + 3185 213 3 -2.3537 4.097851e+00 -8.407355e+00 9.037754e+00 # CAM + 3186 213 2 -2.3557 3.124455e+00 -8.483587e+00 8.034416e+00 # CAO + 3187 213 5 -2.4057 1.636551e+00 -9.814554e+00 6.495336e+00 # CTT + 3188 213 6 0.1480 2.883895e+00 -1.186817e+01 7.771465e+00 # HAT + 3189 213 6 0.1480 4.608199e+00 -1.173313e+01 9.548806e+00 # HAT + 3190 213 6 0.1480 5.384129e+00 -9.521063e+00 1.035819e+01 # HAT + 3191 213 6 0.1480 4.435757e+00 -7.444036e+00 9.390226e+00 # HAT + 3192 213 6 0.1480 2.711454e+00 -7.579075e+00 7.612885e+00 # HAT + 3193 213 7 0.0920 1.050628e+00 -1.072446e+01 6.625212e+00 # HT + 3194 213 7 0.0920 9.791840e-01 -8.947462e+00 6.559511e+00 # HT + 3195 213 7 0.0920 2.120906e+00 -9.831179e+00 5.519004e+00 # HT + 3196 214 1 -2.2897 3.165577e+00 -1.495072e+01 -1.389433e+00 # CAT + 3197 214 2 -2.3557 4.360512e+00 -1.492252e+01 -2.118359e+00 # CAO + 3198 214 3 -2.3537 5.588826e+00 -1.501285e+01 -1.452711e+00 # CAM + 3199 214 4 -2.3627 5.622203e+00 -1.513138e+01 -5.813800e-02 # CAP + 3200 214 3 -2.3537 4.427267e+00 -1.515958e+01 6.707890e-01 # CAM + 3201 214 2 -2.3557 3.198954e+00 -1.506925e+01 5.142000e-03 # CAO + 3202 214 5 -2.4057 1.840753e+00 -1.485328e+01 -2.107381e+00 # CTT + 3203 214 6 0.1480 4.334764e+00 -1.483108e+01 -3.194173e+00 # HAT + 3204 214 6 0.1480 6.510633e+00 -1.499110e+01 -2.015026e+00 # HAT + 3205 214 6 0.1480 6.569759e+00 -1.520107e+01 4.553620e-01 # HAT + 3206 214 6 0.1480 4.453016e+00 -1.525102e+01 1.746603e+00 # HAT + 3207 214 6 0.1480 2.277147e+00 -1.509100e+01 5.674560e-01 # HAT + 3208 214 7 0.0920 1.933517e+00 -1.528769e+01 -3.102764e+00 # HT + 3209 214 7 0.0920 1.081033e+00 -1.539537e+01 -1.544298e+00 # HT + 3210 214 7 0.0920 1.550020e+00 -1.380635e+01 -2.194072e+00 # HT + 3211 215 1 -2.2897 8.304900e+00 -1.400075e+01 -1.118018e+01 # CAT + 3212 215 2 -2.3557 9.076243e+00 -1.308215e+01 -1.190213e+01 # CAO + 3213 215 3 -2.3537 1.044605e+01 -1.295965e+01 -1.164017e+01 # CAM + 3214 215 4 -2.3627 1.104451e+01 -1.375574e+01 -1.065626e+01 # CAP + 3215 215 3 -2.3537 1.027317e+01 -1.467434e+01 -9.934312e+00 # CAM + 3216 215 2 -2.3557 8.903363e+00 -1.479684e+01 -1.019628e+01 # CAO + 3217 215 5 -2.4057 6.827467e+00 -1.413288e+01 -1.146273e+01 # CTT + 3218 215 6 0.1480 8.614573e+00 -1.246802e+01 -1.266114e+01 # HAT + 3219 215 6 0.1480 1.104109e+01 -1.225101e+01 -1.219709e+01 # HAT + 3220 215 6 0.1480 1.210122e+01 -1.366123e+01 -1.045417e+01 # HAT + 3221 215 6 0.1480 1.073484e+01 -1.528847e+01 -9.175297e+00 # HAT + 3222 215 6 0.1480 8.308326e+00 -1.550548e+01 -9.639347e+00 # HAT + 3223 215 7 0.0920 6.634505e+00 -1.389597e+01 -1.250903e+01 # HT + 3224 215 7 0.0920 6.507625e+00 -1.515440e+01 -1.125708e+01 # HT + 3225 215 7 0.0920 6.272264e+00 -1.344379e+01 -1.082634e+01 # HT + 3226 216 1 -2.2897 -1.032770e+01 8.121681e+00 3.445124e+00 # CAT + 3227 216 2 -2.3557 -9.530305e+00 8.376676e+00 4.567240e+00 # CAO + 3228 216 3 -2.3537 -8.292679e+00 7.737217e+00 4.706429e+00 # CAM + 3229 216 4 -2.3627 -7.852444e+00 6.842764e+00 3.723501e+00 # CAP + 3230 216 3 -2.3537 -8.649835e+00 6.587769e+00 2.601385e+00 # CAM + 3231 216 2 -2.3557 -9.887461e+00 7.227227e+00 2.462196e+00 # CAO + 3232 216 5 -2.4057 -1.166257e+01 8.811382e+00 3.294999e+00 # CTT + 3233 216 6 0.1480 -9.869915e+00 9.066682e+00 5.325498e+00 # HAT + 3234 216 6 0.1480 -7.677548e+00 7.933927e+00 5.572061e+00 # HAT + 3235 216 6 0.1480 -6.897703e+00 6.349467e+00 3.830875e+00 # HAT + 3236 216 6 0.1480 -8.310225e+00 5.897762e+00 1.843127e+00 # HAT + 3237 216 6 0.1480 -1.050259e+01 7.030517e+00 1.596564e+00 # HAT + 3238 216 7 0.0920 -1.162524e+01 9.786103e+00 3.781443e+00 # HT + 3239 216 7 0.0920 -1.188736e+01 8.942508e+00 2.236522e+00 # HT + 3240 216 7 0.0920 -1.244005e+01 8.204109e+00 3.758510e+00 # HT + 3241 217 1 -2.2897 -1.002253e+01 4.173486e+00 8.199715e+00 # CAT + 3242 217 2 -2.3557 -1.127824e+01 3.901538e+00 7.643638e+00 # CAO + 3243 217 3 -2.3537 -1.233910e+01 4.793599e+00 7.840629e+00 # CAM + 3244 217 4 -2.3627 -1.214424e+01 5.957608e+00 8.593698e+00 # CAP + 3245 217 3 -2.3537 -1.088853e+01 6.229556e+00 9.149776e+00 # CAM + 3246 217 2 -2.3557 -9.827670e+00 5.337496e+00 8.952784e+00 # CAO + 3247 217 5 -2.4057 -8.878315e+00 3.211335e+00 7.987245e+00 # CTT + 3248 217 6 0.1480 -1.142856e+01 3.003588e+00 7.062699e+00 # HAT + 3249 217 6 0.1480 -1.330780e+01 4.583810e+00 7.411656e+00 # HAT + 3250 217 6 0.1480 -1.296262e+01 6.645770e+00 8.745664e+00 # HAT + 3251 217 6 0.1480 -1.073821e+01 7.127507e+00 9.730715e+00 # HAT + 3252 217 6 0.1480 -8.858975e+00 5.547285e+00 9.381758e+00 # HAT + 3253 217 7 0.0920 -9.000981e+00 2.705974e+00 7.029297e+00 # HT + 3254 217 7 0.0920 -7.936385e+00 3.759843e+00 7.990098e+00 # HT + 3255 217 7 0.0920 -8.870450e+00 2.472668e+00 8.788750e+00 # HT + 3256 218 1 -2.2897 -1.848644e+00 1.429582e+01 -8.960886e+00 # CAT + 3257 218 2 -2.3557 -2.568974e+00 1.311960e+01 -9.200977e+00 # CAO + 3258 218 3 -2.3537 -2.764197e+00 1.267394e+01 -1.051371e+01 # CAM + 3259 218 4 -2.3627 -2.239089e+00 1.340449e+01 -1.158635e+01 # CAP + 3260 218 3 -2.3537 -1.518759e+00 1.458070e+01 -1.134626e+01 # CAM + 3261 218 2 -2.3557 -1.323536e+00 1.502637e+01 -1.003353e+01 # CAO + 3262 218 5 -2.4057 -1.638083e+00 1.477650e+01 -7.545009e+00 # CTT + 3263 218 6 0.1480 -2.974057e+00 1.255604e+01 -8.373510e+00 # HAT + 3264 218 6 0.1480 -3.319880e+00 1.176657e+01 -1.069892e+01 # HAT + 3265 218 6 0.1480 -2.389689e+00 1.306069e+01 -1.259903e+01 # HAT + 3266 218 6 0.1480 -1.113676e+00 1.514427e+01 -1.217373e+01 # HAT + 3267 218 6 0.1480 -7.678530e-01 1.593373e+01 -9.848315e+00 # HAT + 3268 218 7 0.0920 -1.609427e+00 1.392062e+01 -6.870664e+00 # HT + 3269 218 7 0.0920 -6.953830e-01 1.532002e+01 -7.481685e+00 # HT + 3270 218 7 0.0920 -2.457227e+00 1.543635e+01 -7.259168e+00 # HT + 3271 219 1 -2.2897 -5.251021e+00 2.389609e+00 -1.119055e+01 # CAT + 3272 219 2 -2.3557 -6.056942e+00 2.536566e+00 -1.232584e+01 # CAO + 3273 219 3 -2.3537 -6.203449e+00 3.794699e+00 -1.292220e+01 # CAM + 3274 219 4 -2.3627 -5.544037e+00 4.905876e+00 -1.238325e+01 # CAP + 3275 219 3 -2.3537 -4.738116e+00 4.758920e+00 -1.124796e+01 # CAM + 3276 219 2 -2.3557 -4.591608e+00 3.500787e+00 -1.065160e+01 # CAO + 3277 219 5 -2.4057 -5.093002e+00 1.032623e+00 -1.054734e+01 # CTT + 3278 219 6 0.1480 -6.565632e+00 1.679372e+00 -1.274160e+01 # HAT + 3279 219 6 0.1480 -6.825160e+00 3.908066e+00 -1.379799e+01 # HAT + 3280 219 6 0.1480 -5.657057e+00 5.876437e+00 -1.284329e+01 # HAT + 3281 219 6 0.1480 -4.229426e+00 5.616114e+00 -1.083220e+01 # HAT + 3282 219 6 0.1480 -3.969898e+00 3.387421e+00 -9.775804e+00 # HAT + 3283 219 7 0.0920 -5.186858e+00 2.566940e-01 -1.130709e+01 # HT + 3284 219 7 0.0920 -4.111429e+00 9.643490e-01 -1.007835e+01 # HT + 3285 219 7 0.0920 -5.866490e+00 8.958860e-01 -9.791614e+00 # HT + 3286 220 1 -2.2897 -2.368165e+00 1.502559e+01 8.934386e+00 # CAT + 3287 220 2 -2.3557 -3.766193e+00 1.509228e+01 8.967111e+00 # CAO + 3288 220 3 -2.3537 -4.430353e+00 1.526555e+01 1.018730e+01 # CAM + 3289 220 4 -2.3627 -3.696486e+00 1.537211e+01 1.137477e+01 # CAP + 3290 220 3 -2.3537 -2.298458e+00 1.530542e+01 1.134205e+01 # CAM + 3291 220 2 -2.3557 -1.634298e+00 1.513215e+01 1.012186e+01 # CAO + 3292 220 5 -2.4057 -1.651821e+00 1.483871e+01 7.618321e+00 # CTT + 3293 220 6 0.1480 -4.332319e+00 1.501008e+01 8.051064e+00 # HAT + 3294 220 6 0.1480 -5.508831e+00 1.531700e+01 1.021255e+01 # HAT + 3295 220 6 0.1480 -4.208838e+00 1.550577e+01 1.231607e+01 # HAT + 3296 220 6 0.1480 -1.732332e+00 1.538763e+01 1.225810e+01 # HAT + 3297 220 6 0.1480 -5.558200e-01 1.508070e+01 1.009661e+01 # HAT + 3298 220 7 0.0920 -2.238610e+00 1.528877e+01 6.817555e+00 # HT + 3299 220 7 0.0920 -6.739830e-01 1.531803e+01 7.665037e+00 # HT + 3300 220 7 0.0920 -1.525041e+00 1.377424e+01 7.421013e+00 # HT + 3301 221 1 -2.2897 -9.343050e+00 1.213794e+01 -3.331035e+00 # CAT + 3302 221 2 -2.3557 -8.863913e+00 1.284139e+01 -2.219463e+00 # CAO + 3303 221 3 -2.3537 -8.176929e+00 1.216377e+01 -1.205124e+00 # CAM + 3304 221 4 -2.3627 -7.969083e+00 1.078270e+01 -1.302358e+00 # CAP + 3305 221 3 -2.3537 -8.448220e+00 1.007925e+01 -2.413929e+00 # CAM + 3306 221 2 -2.3557 -9.135204e+00 1.075687e+01 -3.428268e+00 # CAO + 3307 221 5 -2.4057 -1.008401e+01 1.286880e+01 -4.425072e+00 # CTT + 3308 221 6 0.1480 -9.024251e+00 1.390678e+01 -2.144455e+00 # HAT + 3309 221 6 0.1480 -7.807309e+00 1.270642e+01 -3.476260e-01 # HAT + 3310 221 6 0.1480 -7.439124e+00 1.025996e+01 -5.198680e-01 # HAT + 3311 221 6 0.1480 -8.287882e+00 9.013859e+00 -2.488937e+00 # HAT + 3312 221 6 0.1480 -9.504824e+00 1.021422e+01 -4.285766e+00 # HAT + 3313 221 7 0.0920 -9.719070e+00 1.389387e+01 -4.489640e+00 # HT + 3314 221 7 0.0920 -9.918175e+00 1.236401e+01 -5.376799e+00 # HT + 3315 221 7 0.0920 -1.115041e+01 1.287686e+01 -4.199634e+00 # HT + 3316 222 1 -2.2897 -6.493769e+00 -9.969038e+00 1.173161e+01 # CAT + 3317 222 2 -2.3557 -7.283025e+00 -8.949753e+00 1.227763e+01 # CAO + 3318 222 3 -2.3537 -6.691773e+00 -7.746524e+00 1.268094e+01 # CAM + 3319 222 4 -2.3627 -5.311265e+00 -7.562582e+00 1.253824e+01 # CAP + 3320 222 3 -2.3537 -4.522009e+00 -8.581868e+00 1.199223e+01 # CAM + 3321 222 2 -2.3557 -5.113260e+00 -9.785096e+00 1.158891e+01 # CAO + 3322 222 5 -2.4057 -7.131476e+00 -1.126681e+01 1.129661e+01 # CTT + 3323 222 6 0.1480 -8.347988e+00 -9.091651e+00 1.238771e+01 # HAT + 3324 222 6 0.1480 -7.300628e+00 -6.960218e+00 1.310215e+01 # HAT + 3325 222 6 0.1480 -4.855156e+00 -6.634377e+00 1.284937e+01 # HAT + 3326 222 6 0.1480 -3.457045e+00 -8.439969e+00 1.188215e+01 # HAT + 3327 222 6 0.1480 -4.504406e+00 -1.057140e+01 1.116770e+01 # HAT + 3328 222 7 0.0920 -8.155768e+00 -1.107893e+01 1.097469e+01 # HT + 3329 222 7 0.0920 -6.563349e+00 -1.169200e+01 1.046924e+01 # HT + 3330 222 7 0.0920 -7.136298e+00 -1.196762e+01 1.213144e+01 # HT + 3331 223 1 -2.2897 8.421867e+00 8.921465e+00 -1.032221e+01 # CAT + 3332 223 2 -2.3557 7.686991e+00 1.009309e+01 -1.010481e+01 # CAO + 3333 223 3 -2.3537 8.246241e+00 1.133813e+01 -1.041641e+01 # CAM + 3334 223 4 -2.3627 9.540366e+00 1.141156e+01 -1.094542e+01 # CAP + 3335 223 3 -2.3537 1.027524e+01 1.023994e+01 -1.116282e+01 # CAM + 3336 223 2 -2.3557 9.715992e+00 8.994892e+00 -1.085122e+01 # CAO + 3337 223 5 -2.4057 7.818677e+00 7.578593e+00 -9.986123e+00 # CTT + 3338 223 6 0.1480 6.688666e+00 1.003644e+01 -9.696717e+00 # HAT + 3339 223 6 0.1480 7.679337e+00 1.224195e+01 -1.024870e+01 # HAT + 3340 223 6 0.1480 9.971787e+00 1.237203e+01 -1.118580e+01 # HAT + 3341 223 6 0.1480 1.127357e+01 1.029658e+01 -1.157091e+01 # HAT + 3342 223 6 0.1480 1.028290e+01 8.091071e+00 -1.101893e+01 # HAT + 3343 223 7 0.0920 6.736356e+00 7.625495e+00 -1.010647e+01 # HT + 3344 223 7 0.0920 8.225468e+00 6.819516e+00 -1.065427e+01 # HT + 3345 223 7 0.0920 8.058171e+00 7.320030e+00 -8.954674e+00 # HT + 3346 224 1 -2.2897 2.974821e+00 -5.402190e+00 1.377239e+01 # CAT + 3347 224 2 -2.3557 3.168572e+00 -6.686142e+00 1.324901e+01 # CAO + 3348 224 3 -2.3537 4.120605e+00 -6.896176e+00 1.224426e+01 # CAM + 3349 224 4 -2.3627 4.878885e+00 -5.822260e+00 1.176289e+01 # CAP + 3350 224 3 -2.3537 4.685134e+00 -4.538309e+00 1.228627e+01 # CAM + 3351 224 2 -2.3557 3.733102e+00 -4.328274e+00 1.329102e+01 # CAO + 3352 224 5 -2.4057 1.947986e+00 -5.175653e+00 1.485608e+01 # CTT + 3353 224 6 0.1480 2.583613e+00 -7.514592e+00 1.362035e+01 # HAT + 3354 224 6 0.1480 4.270070e+00 -7.886653e+00 1.184051e+01 # HAT + 3355 224 6 0.1480 5.613310e+00 -5.984287e+00 1.098780e+01 # HAT + 3356 224 6 0.1480 5.270094e+00 -3.709858e+00 1.191493e+01 # HAT + 3357 224 6 0.1480 3.583637e+00 -3.337797e+00 1.369477e+01 # HAT + 3358 224 7 0.0920 1.850579e+00 -6.078192e+00 1.545944e+01 # HT + 3359 224 7 0.0920 2.264894e+00 -4.347721e+00 1.549027e+01 # HT + 3360 224 7 0.0920 9.862080e-01 -4.937287e+00 1.440192e+01 # HT + 3361 225 1 -2.2897 1.995570e+00 1.229734e+01 3.214788e+00 # CAT + 3362 225 2 -2.3557 2.071363e+00 1.274202e+01 4.540122e+00 # CAO + 3363 225 3 -2.3537 9.263350e-01 1.322939e+01 5.181515e+00 # CAM + 3364 225 4 -2.3627 -2.944860e-01 1.327207e+01 4.497575e+00 # CAP + 3365 225 3 -2.3537 -3.702790e-01 1.282738e+01 3.172241e+00 # CAM + 3366 225 2 -2.3557 7.747480e-01 1.234002e+01 2.530847e+00 # CAO + 3367 225 5 -2.4057 3.230563e+00 1.177168e+01 2.522999e+00 # CTT + 3368 225 6 0.1480 3.013138e+00 1.270909e+01 5.067733e+00 # HAT + 3369 225 6 0.1480 9.848040e-01 1.357243e+01 6.203916e+00 # HAT + 3370 225 6 0.1480 -1.177793e+00 1.364804e+01 4.992364e+00 # HAT + 3371 225 6 0.1480 -1.312055e+00 1.286031e+01 2.644629e+00 # HAT + 3372 225 6 0.1480 7.162790e-01 1.199698e+01 1.508446e+00 # HAT + 3373 225 7 0.0920 3.894778e+00 1.131852e+01 3.258911e+00 # HT + 3374 225 7 0.0920 2.943175e+00 1.102348e+01 1.784276e+00 # HT + 3375 225 7 0.0920 3.746490e+00 1.259304e+01 2.025730e+00 # HT + 3376 226 1 -2.2897 -1.378433e+01 -3.335146e+00 1.409496e+01 # CAT + 3377 226 2 -2.3557 -1.469299e+01 -2.486551e+00 1.345135e+01 # CAO + 3378 226 3 -2.3537 -1.422495e+01 -1.437313e+00 1.265132e+01 # CAM + 3379 226 4 -2.3627 -1.284826e+01 -1.236671e+00 1.249490e+01 # CAP + 3380 226 3 -2.3537 -1.193961e+01 -2.085266e+00 1.313851e+01 # CAM + 3381 226 2 -2.3557 -1.240764e+01 -3.134503e+00 1.393854e+01 # CAO + 3382 226 5 -2.4057 -1.428914e+01 -4.466824e+00 1.495784e+01 # CTT + 3383 226 6 0.1480 -1.575500e+01 -2.641332e+00 1.357202e+01 # HAT + 3384 226 6 0.1480 -1.492591e+01 -7.826820e-01 1.215483e+01 # HAT + 3385 226 6 0.1480 -1.248721e+01 -4.272580e-01 1.187774e+01 # HAT + 3386 226 6 0.1480 -1.087759e+01 -1.930484e+00 1.301784e+01 # HAT + 3387 226 6 0.1480 -1.170668e+01 -3.789134e+00 1.443503e+01 # HAT + 3388 226 7 0.0920 -1.525049e+01 -4.812932e+00 1.457822e+01 # HT + 3389 226 7 0.0920 -1.357324e+01 -5.288474e+00 1.493578e+01 # HT + 3390 226 7 0.0920 -1.440859e+01 -4.117133e+00 1.598329e+01 # HT + 3391 227 1 -2.2897 -1.042660e+01 -8.285627e+00 -8.428330e+00 # CAT + 3392 227 2 -2.3557 -1.118645e+01 -7.162339e+00 -8.080692e+00 # CAO + 3393 227 3 -2.3537 -1.255114e+01 -7.299878e+00 -7.800111e+00 # CAM + 3394 227 4 -2.3627 -1.315597e+01 -8.560703e+00 -7.867169e+00 # CAP + 3395 227 3 -2.3537 -1.239612e+01 -9.683991e+00 -8.214808e+00 # CAM + 3396 227 2 -2.3557 -1.103143e+01 -9.546453e+00 -8.495388e+00 # CAO + 3397 227 5 -2.4057 -8.954695e+00 -8.137282e+00 -8.730957e+00 # CTT + 3398 227 6 0.1480 -1.071987e+01 -6.189702e+00 -8.028961e+00 # HAT + 3399 227 6 0.1480 -1.313730e+01 -6.433342e+00 -7.531933e+00 # HAT + 3400 227 6 0.1480 -1.420872e+01 -8.666804e+00 -7.650721e+00 # HAT + 3401 227 6 0.1480 -1.286270e+01 -1.065663e+01 -8.266538e+00 # HAT + 3402 227 6 0.1480 -1.044526e+01 -1.041299e+01 -8.763567e+00 # HAT + 3403 227 7 0.0920 -8.547047e+00 -7.305730e+00 -8.156112e+00 # HT + 3404 227 7 0.0920 -8.433277e+00 -9.055463e+00 -8.460464e+00 # HT + 3405 227 7 0.0920 -8.819747e+00 -7.943417e+00 -9.795055e+00 # HT + 3406 228 1 -2.2897 -7.081981e+00 1.256677e+01 -1.438085e+01 # CAT + 3407 228 2 -2.3557 -6.252768e+00 1.238036e+01 -1.326835e+01 # CAO + 3408 228 3 -2.3537 -5.424952e+00 1.342089e+01 -1.283013e+01 # CAM + 3409 228 4 -2.3627 -5.426348e+00 1.464781e+01 -1.350441e+01 # CAP + 3410 228 3 -2.3537 -6.255561e+00 1.483421e+01 -1.461691e+01 # CAM + 3411 228 2 -2.3557 -7.083377e+00 1.379369e+01 -1.505513e+01 # CAO + 3412 228 5 -2.4057 -7.974840e+00 1.144449e+01 -1.485350e+01 # CTT + 3413 228 6 0.1480 -6.251691e+00 1.143388e+01 -1.274819e+01 # HAT + 3414 228 6 0.1480 -4.785274e+00 1.327709e+01 -1.197191e+01 # HAT + 3415 228 6 0.1480 -4.787747e+00 1.545050e+01 -1.316635e+01 # HAT + 3416 228 6 0.1480 -6.256638e+00 1.578070e+01 -1.513707e+01 # HAT + 3417 228 6 0.1480 -7.723055e+00 1.393749e+01 -1.591335e+01 # HAT + 3418 228 7 0.0920 -8.260263e+00 1.082419e+01 -1.400388e+01 # HT + 3419 228 7 0.0920 -8.869859e+00 1.186145e+01 -1.531522e+01 # HT + 3420 228 7 0.0920 -7.439828e+00 1.083656e+01 -1.558308e+01 # HT + 3421 229 1 -2.2897 -1.356107e+01 6.868361e+00 1.152945e+01 # CAT + 3422 229 2 -2.3557 -1.365399e+01 8.225274e+00 1.186134e+01 # CAO + 3423 229 3 -2.3537 -1.254314e+01 8.894617e+00 1.238858e+01 # CAM + 3424 229 4 -2.3627 -1.133935e+01 8.207047e+00 1.258392e+01 # CAP + 3425 229 3 -2.3537 -1.124643e+01 6.850135e+00 1.225203e+01 # CAM + 3426 229 2 -2.3557 -1.235728e+01 6.180792e+00 1.172479e+01 # CAO + 3427 229 5 -2.4057 -1.475920e+01 6.146427e+00 1.096078e+01 # CTT + 3428 229 6 0.1480 -1.458262e+01 8.755684e+00 1.171065e+01 # HAT + 3429 229 6 0.1480 -1.261482e+01 9.941378e+00 1.264461e+01 # HAT + 3430 229 6 0.1480 -1.048241e+01 8.723398e+00 1.299065e+01 # HAT + 3431 229 6 0.1480 -1.031780e+01 6.319724e+00 1.240272e+01 # HAT + 3432 229 6 0.1480 -1.228560e+01 5.134031e+00 1.146876e+01 # HAT + 3433 229 7 0.0920 -1.537445e+01 6.849122e+00 1.039883e+01 # HT + 3434 229 7 0.0920 -1.442278e+01 5.348649e+00 1.029861e+01 # HT + 3435 229 7 0.0920 -1.534649e+01 5.719639e+00 1.177383e+01 # HT + 3436 230 1 -2.2897 1.490995e+01 -1.148403e+01 1.279530e+01 # CAT + 3437 230 2 -2.3557 1.469701e+01 -1.238792e+01 1.174762e+01 # CAO + 3438 230 3 -2.3537 1.481987e+01 -1.196189e+01 1.041969e+01 # CAM + 3439 230 4 -2.3627 1.515567e+01 -1.063197e+01 1.013944e+01 # CAP + 3440 230 3 -2.3537 1.536861e+01 -9.728074e+00 1.118712e+01 # CAM + 3441 230 2 -2.3557 1.524575e+01 -1.015411e+01 1.251505e+01 # CAO + 3442 230 5 -2.4057 1.477744e+01 -1.194354e+01 1.422757e+01 # CTT + 3443 230 6 0.1480 1.443797e+01 -1.341386e+01 1.196382e+01 # HAT + 3444 230 6 0.1480 1.465560e+01 -1.265918e+01 9.611479e+00 # HAT + 3445 230 6 0.1480 1.525044e+01 -1.030331e+01 9.115035e+00 # HAT + 3446 230 6 0.1480 1.562766e+01 -8.702132e+00 1.097093e+01 # HAT + 3447 230 6 0.1480 1.541002e+01 -9.456818e+00 1.332326e+01 # HAT + 3448 230 7 0.0920 1.504252e+01 -1.299851e+01 1.429723e+01 # HT + 3449 230 7 0.0920 1.544525e+01 -1.135909e+01 1.486046e+01 # HT + 3450 230 7 0.0920 1.374876e+01 -1.180518e+01 1.456039e+01 # HT + 3451 231 1 -2.2897 -5.100543e+00 1.508962e+01 1.302112e+00 # CAT + 3452 231 2 -2.3557 -5.395204e+00 1.508844e+01 -6.652700e-02 # CAO + 3453 231 3 -2.3537 -6.725763e+00 1.515934e+01 -4.961650e-01 # CAM + 3454 231 4 -2.3627 -7.761659e+00 1.523141e+01 4.428360e-01 # CAP + 3455 231 3 -2.3537 -7.466998e+00 1.523259e+01 1.811475e+00 # CAM + 3456 231 2 -2.3557 -6.136440e+00 1.516170e+01 2.241113e+00 # CAO + 3457 231 5 -2.4057 -3.665441e+00 1.501316e+01 1.765508e+00 # CTT + 3458 231 6 0.1480 -4.596084e+00 1.503284e+01 -7.908990e-01 # HAT + 3459 231 6 0.1480 -6.953073e+00 1.515842e+01 -1.551973e+00 # HAT + 3460 231 6 0.1480 -8.788090e+00 1.528610e+01 1.114010e-01 # HAT + 3461 231 6 0.1480 -8.266119e+00 1.528819e+01 2.535847e+00 # HAT + 3462 231 6 0.1480 -5.909130e+00 1.516261e+01 3.296921e+00 # HAT + 3463 231 7 0.0920 -3.018117e+00 1.548070e+01 1.023565e+00 # HT + 3464 231 7 0.0920 -3.562120e+00 1.553447e+01 2.717174e+00 # HT + 3465 231 7 0.0920 -3.378678e+00 1.396905e+01 1.890764e+00 # HT + 3466 232 1 -2.2897 -1.397997e+01 -9.179766e+00 7.175708e+00 # CAT + 3467 232 2 -2.3557 -1.493768e+01 -8.161807e+00 7.094722e+00 # CAO + 3468 232 3 -2.3537 -1.519721e+01 -7.540934e+00 5.867057e+00 # CAM + 3469 232 4 -2.3627 -1.449903e+01 -7.938019e+00 4.720379e+00 # CAP + 3470 232 3 -2.3537 -1.354133e+01 -8.955977e+00 4.801364e+00 # CAM + 3471 232 2 -2.3557 -1.328180e+01 -9.576851e+00 6.029029e+00 # CAO + 3472 232 5 -2.4057 -1.370005e+01 -9.849422e+00 8.499832e+00 # CTT + 3473 232 6 0.1480 -1.547627e+01 -7.855484e+00 7.979303e+00 # HAT + 3474 232 6 0.1480 -1.593601e+01 -6.755652e+00 5.804582e+00 # HAT + 3475 232 6 0.1480 -1.469924e+01 -7.459060e+00 3.773322e+00 # HAT + 3476 232 6 0.1480 -1.300273e+01 -9.262300e+00 3.916783e+00 # HAT + 3477 232 6 0.1480 -1.254299e+01 -1.036213e+01 6.091503e+00 # HAT + 3478 232 7 0.0920 -1.460326e+01 -9.841012e+00 9.109950e+00 # HT + 3479 232 7 0.0920 -1.338798e+01 -1.087953e+01 8.327823e+00 # HT + 3480 232 7 0.0920 -1.290656e+01 -9.311802e+00 9.018905e+00 # HT + 3481 233 1 -2.2897 -5.932378e+00 8.303040e+00 -1.339464e+01 # CAT + 3482 233 2 -2.3557 -5.906568e+00 7.591306e+00 -1.459995e+01 # CAO + 3483 233 3 -2.3537 -7.103161e+00 7.294150e+00 -1.526317e+01 # CAM + 3484 233 4 -2.3627 -8.325563e+00 7.708728e+00 -1.472109e+01 # CAP + 3485 233 3 -2.3537 -8.351373e+00 8.420463e+00 -1.351578e+01 # CAM + 3486 233 2 -2.3557 -7.154781e+00 8.717618e+00 -1.285256e+01 # CAO + 3487 233 5 -2.4057 -4.641768e+00 8.623544e+00 -1.267931e+01 # CTT + 3488 233 6 0.1480 -4.963572e+00 7.271488e+00 -1.501813e+01 # HAT + 3489 233 6 0.1480 -7.083251e+00 6.745098e+00 -1.619298e+01 # HAT + 3490 233 6 0.1480 -9.248650e+00 7.479494e+00 -1.523272e+01 # HAT + 3491 233 6 0.1480 -9.294370e+00 8.740281e+00 -1.309760e+01 # HAT + 3492 233 6 0.1480 -7.174691e+00 9.266671e+00 -1.192275e+01 # HAT + 3493 233 7 0.0920 -3.838276e+00 8.729162e+00 -1.340824e+01 # HT + 3494 233 7 0.0920 -4.754356e+00 9.555778e+00 -1.212581e+01 # HT + 3495 233 7 0.0920 -4.399712e+00 7.817377e+00 -1.198677e+01 # HT + 3496 234 1 -2.2897 1.097005e+01 -1.777224e+00 3.712898e+00 # CAT + 3497 234 2 -2.3557 9.944070e+00 -8.259280e-01 3.761940e+00 # CAO + 3498 234 3 -2.3537 9.401032e+00 -3.202220e-01 2.574770e+00 # CAM + 3499 234 4 -2.3627 9.883973e+00 -7.658120e-01 1.338559e+00 # CAP + 3500 234 3 -2.3537 1.090995e+01 -1.717108e+00 1.289518e+00 # CAM + 3501 234 2 -2.3557 1.145299e+01 -2.222814e+00 2.476687e+00 # CAO + 3502 234 5 -2.4057 1.155575e+01 -2.322663e+00 4.993345e+00 # CTT + 3503 234 6 0.1480 9.571516e+00 -4.821860e-01 4.715588e+00 # HAT + 3504 234 6 0.1480 8.609564e+00 4.136350e-01 2.612602e+00 # HAT + 3505 234 6 0.1480 9.465058e+00 -3.756960e-01 4.227420e-01 # HAT + 3506 234 6 0.1480 1.128250e+01 -2.060850e+00 3.358680e-01 # HAT + 3507 234 6 0.1480 1.224446e+01 -2.956671e+00 2.438855e+00 # HAT + 3508 234 7 0.0920 1.079386e+01 -2.318200e+00 5.772832e+00 # HT + 3509 234 7 0.0920 1.190128e+01 -3.343394e+00 4.829568e+00 # HT + 3510 234 7 0.0920 1.239552e+01 -1.700684e+00 5.303246e+00 # HT + 3511 235 1 -2.2897 9.322411e+00 -4.181456e+00 2.478236e+00 # CAT + 3512 235 2 -2.3557 8.615316e+00 -3.413223e+00 3.410885e+00 # CAO + 3513 235 3 -2.3537 7.852389e+00 -2.320174e+00 2.982881e+00 # CAM + 3514 235 4 -2.3627 7.796558e+00 -1.995359e+00 1.622228e+00 # CAP + 3515 235 3 -2.3537 8.503653e+00 -2.763592e+00 6.895790e-01 # CAM + 3516 235 2 -2.3557 9.266579e+00 -3.856640e+00 1.117582e+00 # CAO + 3517 235 5 -2.4057 1.014528e+01 -5.360387e+00 2.939869e+00 # CTT + 3518 235 6 0.1480 8.658385e+00 -3.663795e+00 4.460532e+00 # HAT + 3519 235 6 0.1480 7.306916e+00 -1.727537e+00 3.702353e+00 # HAT + 3520 235 6 0.1480 7.208014e+00 -1.152149e+00 1.292053e+00 # HAT + 3521 235 6 0.1480 8.460583e+00 -2.513019e+00 -3.600690e-01 # HAT + 3522 235 6 0.1480 9.812052e+00 -4.449277e+00 3.981100e-01 # HAT + 3523 235 7 0.0920 9.696515e+00 -5.788701e+00 3.836115e+00 # HT + 3524 235 7 0.0920 1.017449e+01 -6.114131e+00 2.153029e+00 # HT + 3525 235 7 0.0920 1.115968e+01 -5.030556e+00 3.164168e+00 # HT + 3526 236 1 -2.2897 -8.226582e+00 -2.617350e+00 7.379013e+00 # CAT + 3527 236 2 -2.3557 -7.060570e+00 -3.392213e+00 7.377614e+00 # CAO + 3528 236 3 -2.3537 -5.806514e+00 -2.769847e+00 7.375148e+00 # CAM + 3529 236 4 -2.3627 -5.718472e+00 -1.372619e+00 7.374081e+00 # CAP + 3530 236 3 -2.3537 -6.884484e+00 -5.977560e-01 7.375479e+00 # CAM + 3531 236 2 -2.3557 -8.138539e+00 -1.220122e+00 7.377945e+00 # CAO + 3532 236 5 -2.4057 -9.579171e+00 -3.288616e+00 7.381673e+00 # CTT + 3533 236 6 0.1480 -7.128488e+00 -4.470075e+00 7.378438e+00 # HAT + 3534 236 6 0.1480 -4.907019e+00 -3.367599e+00 7.374069e+00 # HAT + 3535 236 6 0.1480 -4.751057e+00 -8.925080e-01 7.372178e+00 # HAT + 3536 236 6 0.1480 -6.816565e+00 4.801060e-01 7.374656e+00 # HAT + 3537 236 6 0.1480 -9.038035e+00 -6.223700e-01 7.379024e+00 # HAT + 3538 236 7 0.0920 -9.508680e+00 -4.247089e+00 7.895931e+00 # HT + 3539 236 7 0.0920 -1.029982e+01 -2.652961e+00 7.896174e+00 # HT + 3540 236 7 0.0920 -9.906774e+00 -3.451043e+00 6.354836e+00 # HT + 3541 237 1 -2.2897 1.484335e+01 1.399167e+01 4.958142e+00 # CAT + 3542 237 2 -2.3557 1.424780e+01 1.273303e+01 5.103596e+00 # CAO + 3543 237 3 -2.3537 1.398874e+01 1.222474e+01 6.382082e+00 # CAM + 3544 237 4 -2.3627 1.432524e+01 1.297508e+01 7.515113e+00 # CAP + 3545 237 3 -2.3537 1.492079e+01 1.423371e+01 7.369660e+00 # CAM + 3546 237 2 -2.3557 1.517984e+01 1.474201e+01 6.091175e+00 # CAO + 3547 237 5 -2.4057 1.512276e+01 1.453990e+01 3.579205e+00 # CTT + 3548 237 6 0.1480 1.398822e+01 1.215420e+01 4.229543e+00 # HAT + 3549 237 6 0.1480 1.352932e+01 1.125379e+01 6.494289e+00 # HAT + 3550 237 6 0.1480 1.412539e+01 1.258296e+01 8.501374e+00 # HAT + 3551 237 6 0.1480 1.518037e+01 1.481255e+01 8.243714e+00 # HAT + 3552 237 6 0.1480 1.563927e+01 1.571296e+01 5.978968e+00 # HAT + 3553 237 7 0.0920 1.438342e+01 1.415384e+01 2.877471e+00 # HT + 3554 237 7 0.0920 1.506746e+01 1.562825e+01 3.602269e+00 # HT + 3555 237 7 0.0920 1.611939e+01 1.423392e+01 3.261066e+00 # HT + 3556 238 1 -2.2897 2.315717e+00 -1.382941e+01 -1.346265e+01 # CAT + 3557 238 2 -2.3557 2.234335e+00 -1.251565e+01 -1.393951e+01 # CAO + 3558 238 3 -2.3537 1.246063e+00 -1.216801e+01 -1.486821e+01 # CAM + 3559 238 4 -2.3627 3.391750e-01 -1.313414e+01 -1.532003e+01 # CAP + 3560 238 3 -2.3537 4.205580e-01 -1.444791e+01 -1.484317e+01 # CAM + 3561 238 2 -2.3557 1.408828e+00 -1.479554e+01 -1.391448e+01 # CAO + 3562 238 5 -2.4057 3.381638e+00 -1.420436e+01 -1.246099e+01 # CTT + 3563 238 6 0.1480 2.933934e+00 -1.177035e+01 -1.359096e+01 # HAT + 3564 238 6 0.1480 1.183283e+00 -1.115454e+01 -1.523607e+01 # HAT + 3565 238 6 0.1480 -4.232060e-01 -1.286596e+01 -1.603645e+01 # HAT + 3566 238 6 0.1480 -2.790430e-01 -1.519321e+01 -1.519172e+01 # HAT + 3567 238 6 0.1480 1.471609e+00 -1.580902e+01 -1.354661e+01 # HAT + 3568 238 7 0.0920 3.622310e+00 -1.333833e+01 -1.184441e+01 # HT + 3569 238 7 0.0920 3.016459e+00 -1.501157e+01 -1.182604e+01 # HT + 3570 238 7 0.0920 4.276678e+00 -1.453423e+01 -1.298842e+01 # HT + 3571 239 1 -2.2897 -1.366387e+01 -1.239712e+01 -1.436625e+01 # CAT + 3572 239 2 -2.3557 -1.245976e+01 -1.278830e+01 -1.496381e+01 # CAO + 3573 239 3 -2.3537 -1.217969e+01 -1.414734e+01 -1.514979e+01 # CAM + 3574 239 4 -2.3627 -1.310373e+01 -1.511519e+01 -1.473821e+01 # CAP + 3575 239 3 -2.3537 -1.430785e+01 -1.472401e+01 -1.414064e+01 # CAM + 3576 239 2 -2.3557 -1.458792e+01 -1.336498e+01 -1.395466e+01 # CAO + 3577 239 5 -2.4057 -1.396595e+01 -1.093131e+01 -1.416565e+01 # CTT + 3578 239 6 0.1480 -1.174692e+01 -1.204168e+01 -1.528132e+01 # HAT + 3579 239 6 0.1480 -1.125080e+01 -1.444911e+01 -1.561077e+01 # HAT + 3580 239 6 0.1480 -1.288768e+01 -1.616359e+01 -1.488168e+01 # HAT + 3581 239 6 0.1480 -1.502068e+01 -1.547064e+01 -1.382314e+01 # HAT + 3582 239 6 0.1480 -1.551681e+01 -1.306321e+01 -1.349368e+01 # HAT + 3583 239 7 0.0920 -1.348156e+01 -1.034937e+01 -1.494976e+01 # HT + 3584 239 7 0.0920 -1.504345e+01 -1.077259e+01 -1.420913e+01 # HT + 3585 239 7 0.0920 -1.359118e+01 -1.061236e+01 -1.319307e+01 # HT + 3586 240 1 -2.2897 1.370349e+01 -1.311656e+01 -1.393122e+01 # CAT + 3587 240 2 -2.3557 1.237589e+01 -1.330863e+01 -1.433195e+01 # CAO + 3588 240 3 -2.3537 1.157489e+01 -1.424900e+01 -1.367308e+01 # CAM + 3589 240 4 -2.3627 1.210149e+01 -1.499730e+01 -1.261349e+01 # CAP + 3590 240 3 -2.3537 1.342909e+01 -1.480522e+01 -1.221275e+01 # CAM + 3591 240 2 -2.3557 1.423009e+01 -1.386485e+01 -1.287162e+01 # CAO + 3592 240 5 -2.4057 1.456743e+01 -1.210231e+01 -1.464185e+01 # CTT + 3593 240 6 0.1480 1.196965e+01 -1.273138e+01 -1.514936e+01 # HAT + 3594 240 6 0.1480 1.055074e+01 -1.439717e+01 -1.398222e+01 # HAT + 3595 240 6 0.1480 1.148357e+01 -1.572272e+01 -1.210522e+01 # HAT + 3596 240 6 0.1480 1.383532e+01 -1.538248e+01 -1.139535e+01 # HAT + 3597 240 6 0.1480 1.525424e+01 -1.371668e+01 -1.256249e+01 # HAT + 3598 240 7 0.0920 1.394283e+01 -1.129191e+01 -1.501768e+01 # HT + 3599 240 7 0.0920 1.530365e+01 -1.170013e+01 -1.394593e+01 # HT + 3600 240 7 0.0920 1.508031e+01 -1.258169e+01 -1.547566e+01 # HT + 3601 241 1 -2.2897 -6.252455e+00 -4.082195e+00 -1.249946e+00 # CAT + 3602 241 2 -2.3557 -6.258884e+00 -2.842686e+00 -1.900773e+00 # CAO + 3603 241 3 -2.3537 -6.622709e+00 -1.686267e+00 -1.200539e+00 # CAM + 3604 241 4 -2.3627 -6.980106e+00 -1.769357e+00 1.505200e-01 # CAP + 3605 241 3 -2.3537 -6.973678e+00 -3.008866e+00 8.013470e-01 # CAM + 3606 241 2 -2.3557 -6.609852e+00 -4.165285e+00 1.011150e-01 # CAO + 3607 241 5 -2.4057 -5.860043e+00 -5.329475e+00 -2.005197e+00 # CTT + 3608 241 6 0.1480 -5.983178e+00 -2.778588e+00 -2.943019e+00 # HAT + 3609 241 6 0.1480 -6.627669e+00 -7.300740e-01 -1.702606e+00 # HAT + 3610 241 6 0.1480 -7.260772e+00 -8.772620e-01 6.907000e-01 # HAT + 3611 241 6 0.1480 -7.249384e+00 -3.072964e+00 1.843594e+00 # HAT + 3612 241 6 0.1480 -6.604893e+00 -5.121478e+00 6.031820e-01 # HAT + 3613 241 7 0.0920 -5.146213e+00 -5.071654e+00 -2.787549e+00 # HT + 3614 241 7 0.0920 -5.403793e+00 -6.042328e+00 -1.318337e+00 # HT + 3615 241 7 0.0920 -6.746456e+00 -5.776078e+00 -2.455661e+00 # HT + 3616 242 1 -2.2897 -1.221430e+01 1.329763e+01 3.916373e+00 # CAT + 3617 242 2 -2.3557 -1.316864e+01 1.411929e+01 3.304715e+00 # CAO + 3618 242 3 -2.3537 -1.288521e+01 1.472593e+01 2.075220e+00 # CAM + 3619 242 4 -2.3627 -1.164745e+01 1.451092e+01 1.457384e+00 # CAP + 3620 242 3 -2.3537 -1.069312e+01 1.368926e+01 2.069043e+00 # CAM + 3621 242 2 -2.3557 -1.097654e+01 1.308262e+01 3.298536e+00 # CAO + 3622 242 5 -2.4057 -1.252000e+01 1.264333e+01 5.242470e+00 # CTT + 3623 242 6 0.1480 -1.412348e+01 1.428516e+01 3.781331e+00 # HAT + 3624 242 6 0.1480 -1.362141e+01 1.535978e+01 1.603369e+00 # HAT + 3625 242 6 0.1480 -1.142881e+01 1.497890e+01 5.089170e-01 # HAT + 3626 242 6 0.1480 -9.738276e+00 1.352339e+01 1.592426e+00 # HAT + 3627 242 6 0.1480 -1.024034e+01 1.244876e+01 3.770387e+00 # HAT + 3628 242 7 0.0920 -1.359151e+01 1.245848e+01 5.318568e+00 # HT + 3629 242 7 0.0920 -1.198270e+01 1.169765e+01 5.314034e+00 # HT + 3630 242 7 0.0920 -1.220675e+01 1.330086e+01 6.053417e+00 # HT + 3631 243 1 -2.2897 1.347380e+01 -1.506411e+01 7.994116e+00 # CAT + 3632 243 2 -2.3557 1.320620e+01 -1.509269e+01 9.368007e+00 # CAO + 3633 243 3 -2.3537 1.189122e+01 -1.525013e+01 9.821913e+00 # CAM + 3634 243 4 -2.3627 1.084383e+01 -1.537899e+01 8.901929e+00 # CAP + 3635 243 3 -2.3537 1.111142e+01 -1.535041e+01 7.528038e+00 # CAM + 3636 243 2 -2.3557 1.242641e+01 -1.519297e+01 7.074131e+00 # CAO + 3637 243 5 -2.4057 1.489210e+01 -1.489431e+01 7.504546e+00 # CTT + 3638 243 6 0.1480 1.401419e+01 -1.499329e+01 1.007771e+01 # HAT + 3639 243 6 0.1480 1.168479e+01 -1.527217e+01 1.088177e+01 # HAT + 3640 243 6 0.1480 9.829412e+00 -1.550044e+01 9.252085e+00 # HAT + 3641 243 6 0.1480 1.030344e+01 -1.544981e+01 6.818335e+00 # HAT + 3642 243 6 0.1480 1.263284e+01 -1.517093e+01 6.014273e+00 # HAT + 3643 243 7 0.0920 1.558155e+01 -1.532663e+01 8.229710e+00 # HT + 3644 243 7 0.0920 1.500924e+01 -1.540023e+01 6.546203e+00 # HT + 3645 243 7 0.0920 1.511078e+01 -1.383332e+01 7.383824e+00 # HT + 3646 244 1 -2.2897 -1.185795e+01 -8.305821e+00 -1.238018e+01 # CAT + 3647 244 2 -2.3557 -1.133203e+01 -9.079506e+00 -1.342173e+01 # CAO + 3648 244 3 -2.3537 -1.097981e+01 -8.474561e+00 -1.463416e+01 # CAM + 3649 244 4 -2.3627 -1.115353e+01 -7.095931e+00 -1.480504e+01 # CAP + 3650 244 3 -2.3537 -1.167946e+01 -6.322246e+00 -1.376350e+01 # CAM + 3651 244 2 -2.3557 -1.203167e+01 -6.927190e+00 -1.255107e+01 # CAO + 3652 244 5 -2.4057 -1.223784e+01 -8.958297e+00 -1.107249e+01 # CTT + 3653 244 6 0.1480 -1.119802e+01 -1.014302e+01 -1.328990e+01 # HAT + 3654 244 6 0.1480 -1.057410e+01 -9.071403e+00 -1.543763e+01 # HAT + 3655 244 6 0.1480 -1.088182e+01 -6.629259e+00 -1.574035e+01 # HAT + 3656 244 6 0.1480 -1.181346e+01 -5.258731e+00 -1.389533e+01 # HAT + 3657 244 6 0.1480 -1.243738e+01 -6.330348e+00 -1.174759e+01 # HAT + 3658 244 7 0.0920 -1.159803e+01 -9.823362e+00 -1.089811e+01 # HT + 3659 244 7 0.0920 -1.211151e+01 -8.243749e+00 -1.025912e+01 # HT + 3660 244 7 0.0920 -1.327859e+01 -9.279442e+00 -1.111493e+01 # HT + 3661 245 1 -2.2897 -3.917380e-01 9.824529e+00 1.492691e+01 # CAT + 3662 245 2 -2.3557 8.219070e-01 9.127241e+00 1.495613e+01 # CAO + 3663 245 3 -2.3537 8.247680e-01 7.731159e+00 1.506076e+01 # CAM + 3664 245 4 -2.3627 -3.860170e-01 7.032365e+00 1.513616e+01 # CAP + 3665 245 3 -2.3537 -1.599663e+00 7.729653e+00 1.510694e+01 # CAM + 3666 245 2 -2.3557 -1.602524e+00 9.125735e+00 1.500232e+01 # CAO + 3667 245 5 -2.4057 -3.948240e-01 1.133030e+01 1.481407e+01 # CTT + 3668 245 6 0.1480 1.755941e+00 9.666311e+00 1.489796e+01 # HAT + 3669 245 6 0.1480 1.761009e+00 7.193251e+00 1.508329e+01 # HAT + 3670 245 6 0.1480 -3.838110e-01 5.955387e+00 1.521687e+01 # HAT + 3671 245 6 0.1480 -2.533697e+00 7.190583e+00 1.516511e+01 # HAT + 3672 245 6 0.1480 -2.538764e+00 9.663643e+00 1.497978e+01 # HAT + 3673 245 7 0.0920 4.843610e-01 1.165528e+01 1.425772e+01 # HT + 3674 245 7 0.0920 -1.294962e+00 1.165418e+01 1.429162e+01 # HT + 3675 245 7 0.0920 -3.760990e-01 1.176995e+01 1.581130e+01 # HT + 3676 246 1 -2.2897 -7.702370e+00 -1.097468e+01 8.402998e+00 # CAT + 3677 246 2 -2.3557 -7.485572e+00 -9.724118e+00 8.993841e+00 # CAO + 3678 246 3 -2.3537 -6.180140e+00 -9.249831e+00 9.169624e+00 # CAM + 3679 246 4 -2.3627 -5.091507e+00 -1.002610e+01 8.754564e+00 # CAP + 3680 246 3 -2.3537 -5.308304e+00 -1.127667e+01 8.163721e+00 # CAM + 3681 246 2 -2.3557 -6.613736e+00 -1.175095e+01 7.987938e+00 # CAO + 3682 246 5 -2.4057 -9.110371e+00 -1.148623e+01 8.213404e+00 # CTT + 3683 246 6 0.1480 -8.325375e+00 -9.125278e+00 9.314030e+00 # HAT + 3684 246 6 0.1480 -6.012896e+00 -8.285112e+00 9.625416e+00 # HAT + 3685 246 6 0.1480 -4.084459e+00 -9.660226e+00 8.890168e+00 # HAT + 3686 246 6 0.1480 -4.468501e+00 -1.187551e+01 7.843532e+00 # HAT + 3687 246 6 0.1480 -6.780980e+00 -1.271567e+01 7.532146e+00 # HAT + 3688 246 7 0.0920 -9.787851e+00 -1.064382e+01 8.073862e+00 # HT + 3689 246 7 0.0920 -9.147999e+00 -1.213135e+01 7.335616e+00 # HT + 3690 246 7 0.0920 -9.413081e+00 -1.205331e+01 9.093678e+00 # HT + 3691 247 1 -2.2897 1.430444e+01 -8.346234e+00 -9.416239e+00 # CAT + 3692 247 2 -2.3557 1.515919e+01 -8.527741e+00 -1.051007e+01 # CAO + 3693 247 3 -2.3537 1.531795e+01 -9.800719e+00 -1.107071e+01 # CAM + 3694 247 4 -2.3627 1.462196e+01 -1.089219e+01 -1.053753e+01 # CAP + 3695 247 3 -2.3537 1.376721e+01 -1.071068e+01 -9.443702e+00 # CAM + 3696 247 2 -2.3557 1.360845e+01 -9.437706e+00 -8.883057e+00 # CAO + 3697 247 5 -2.4057 1.413321e+01 -6.973236e+00 -8.811544e+00 # CTT + 3698 247 6 0.1480 1.569610e+01 -7.685749e+00 -1.092138e+01 # HAT + 3699 247 6 0.1480 1.597733e+01 -9.940738e+00 -1.191452e+01 # HAT + 3700 247 6 0.1480 1.474443e+01 -1.187420e+01 -1.097003e+01 # HAT + 3701 247 6 0.1480 1.323030e+01 -1.155268e+01 -9.032390e+00 # HAT + 3702 247 6 0.1480 1.294907e+01 -9.297687e+00 -8.039247e+00 # HAT + 3703 247 7 0.0920 1.427038e+01 -6.216000e+00 -9.583476e+00 # HT + 3704 247 7 0.0920 1.313227e+01 -6.883835e+00 -8.389391e+00 # HT + 3705 247 7 0.0920 1.487322e+01 -6.827360e+00 -8.024642e+00 # HT + 3706 248 1 -2.2897 -8.220178e+00 -1.162064e+01 6.221310e-01 # CAT + 3707 248 2 -2.3557 -8.030915e+00 -1.029204e+01 2.233820e-01 # CAO + 3708 248 3 -2.3537 -9.131018e+00 -9.435211e+00 9.844500e-02 # CAM + 3709 248 4 -2.3627 -1.042038e+01 -9.906977e+00 3.722570e-01 # CAP + 3710 248 3 -2.3537 -1.060965e+01 -1.123558e+01 7.710060e-01 # CAM + 3711 248 2 -2.3557 -9.509544e+00 -1.209241e+01 8.959430e-01 # CAO + 3712 248 5 -2.4057 -7.033639e+00 -1.254480e+01 7.568850e-01 # CTT + 3713 248 6 0.1480 -7.036262e+00 -9.928111e+00 1.215500e-02 # HAT + 3714 248 6 0.1480 -8.985015e+00 -8.410290e+00 -2.091620e-01 # HAT + 3715 248 6 0.1480 -1.126903e+01 -9.245990e+00 2.758770e-01 # HAT + 3716 248 6 0.1480 -1.160430e+01 -1.159951e+01 9.822330e-01 # HAT + 3717 248 6 0.1480 -9.655547e+00 -1.311733e+01 1.203550e+00 # HAT + 3718 248 7 0.0920 -6.151968e+00 -1.196691e+01 1.034004e+00 # HT + 3719 248 7 0.0920 -7.237154e+00 -1.328822e+01 1.527606e+00 # HT + 3720 248 7 0.0920 -6.854068e+00 -1.304733e+01 -1.935440e-01 # HT + 3721 249 1 -2.2897 1.389114e+01 1.396626e+01 -6.825400e-01 # CAT + 3722 249 2 -2.3557 1.436134e+01 1.277267e+01 -1.219550e-01 # CAO + 3723 249 3 -2.3537 1.375983e+01 1.225670e+01 1.032151e+00 # CAM + 3724 249 4 -2.3627 1.268812e+01 1.293431e+01 1.625671e+00 # CAP + 3725 249 3 -2.3537 1.221791e+01 1.412790e+01 1.065086e+00 # CAM + 3726 249 2 -2.3557 1.281942e+01 1.464387e+01 -8.901900e-02 # CAO + 3727 249 5 -2.4057 1.453991e+01 1.452277e+01 -1.927324e+00 # CTT + 3728 249 6 0.1480 1.518809e+01 1.224994e+01 -5.798130e-01 # HAT + 3729 249 6 0.1480 1.412256e+01 1.133593e+01 1.464602e+00 # HAT + 3730 249 6 0.1480 1.222409e+01 1.253628e+01 2.515981e+00 # HAT + 3731 249 6 0.1480 1.139116e+01 1.465063e+01 1.522945e+00 # HAT + 3732 249 6 0.1480 1.245669e+01 1.556464e+01 -5.214700e-01 # HAT + 3733 249 7 0.0920 1.493267e+01 1.370392e+01 -2.530080e+00 # HT + 3734 249 7 0.0920 1.380104e+01 1.507722e+01 -2.505908e+00 # HT + 3735 249 7 0.0920 1.535499e+01 1.518947e+01 -1.645816e+00 # HT + 3736 250 1 -2.2897 3.313581e+00 2.809477e+00 9.547205e+00 # CAT + 3737 250 2 -2.3557 4.189188e+00 2.123048e+00 8.697424e+00 # CAO + 3738 250 3 -2.3537 3.904718e+00 8.069070e-01 8.314213e+00 # CAM + 3739 250 4 -2.3627 2.744643e+00 1.771950e-01 8.780783e+00 # CAP + 3740 250 3 -2.3537 1.869037e+00 8.636240e-01 9.630565e+00 # CAM + 3741 250 2 -2.3557 2.153506e+00 2.179764e+00 1.001378e+01 # CAO + 3742 250 5 -2.4057 3.620401e+00 4.229028e+00 9.960526e+00 # CTT + 3743 250 6 0.1480 5.084103e+00 2.608825e+00 8.337498e+00 # HAT + 3744 250 6 0.1480 4.580186e+00 2.773760e-01 7.658667e+00 # HAT + 3745 250 6 0.1480 2.525195e+00 -8.381140e-01 8.485163e+00 # HAT + 3746 250 6 0.1480 9.741210e-01 3.778460e-01 9.990491e+00 # HAT + 3747 250 6 0.1480 1.478038e+00 2.709295e+00 1.066932e+01 # HAT + 3748 250 7 0.0920 4.182449e+00 4.724991e+00 9.169182e+00 # HT + 3749 250 7 0.0920 2.688434e+00 4.766616e+00 1.013527e+01 # HT + 3750 250 7 0.0920 4.212116e+00 4.221644e+00 1.087590e+01 # HT + 3751 1 8 2.2087 -3.329314e+00 6.086895e+00 -1.817443e+00 # D_CAT + 3752 1 9 2.2087 -3.087415e+00 5.160210e+00 -8.585367e-01 # D_CAO + 3753 1 10 2.2087 -4.072381e+00 4.998559e+00 2.064781e-01 # D_CAM + 3754 1 11 2.2087 -5.249280e+00 5.797829e+00 2.482909e-01 # D_CAP + 3755 1 10 2.2087 -5.421837e+00 6.720691e+00 -8.750101e-01 # D_CAM + 3756 1 9 2.2087 -4.538920e+00 6.882146e+00 -1.773535e+00 # D_CAO + 3757 1 12 2.2087 -2.277606e+00 6.257040e+00 -2.864932e+00 # D_CTT + 3758 2 8 2.2087 1.322812e+01 1.241298e+01 -6.603711e+00 # D_CAT + 3759 2 9 2.2087 1.313373e+01 1.274060e+01 -7.954978e+00 # D_CAO + 3760 2 10 2.2087 1.379963e+01 1.385791e+01 -8.610221e+00 # D_CAM + 3761 2 11 2.2087 1.472355e+01 1.448518e+01 -7.920730e+00 # D_CAP + 3762 2 10 2.2087 1.487554e+01 1.419107e+01 -6.400353e+00 # D_CAM + 3763 2 9 2.2087 1.424193e+01 1.310975e+01 -5.821034e+00 # D_CAO + 3764 2 12 2.2087 1.249875e+01 1.127436e+01 -6.016541e+00 # D_CTT + 3765 3 8 2.2087 -1.407776e+01 5.635914e+00 -2.481503e+00 # D_CAT + 3766 3 9 2.2087 -1.290198e+01 5.523742e+00 -1.718566e+00 # D_CAO + 3767 3 10 2.2087 -1.182907e+01 4.792212e+00 -2.277732e+00 # D_CAM + 3768 3 11 2.2087 -1.181500e+01 4.256148e+00 -3.420121e+00 # D_CAP + 3769 3 10 2.2087 -1.304494e+01 4.317447e+00 -4.269418e+00 # D_CAM + 3770 3 9 2.2087 -1.405463e+01 5.060839e+00 -3.754308e+00 # D_CAO + 3771 3 12 2.2087 -1.522205e+01 6.305550e+00 -2.032621e+00 # D_CTT + 3772 4 8 2.2087 9.970172e+00 -8.525160e+00 1.792835e+00 # D_CAT + 3773 4 9 2.2087 1.107648e+01 -8.700368e+00 9.670904e-01 # D_CAO + 3774 4 10 2.2087 1.098953e+01 -8.255897e+00 -2.284576e-01 # D_CAM + 3775 4 11 2.2087 9.784861e+00 -7.747088e+00 -8.178659e-01 # D_CAP + 3776 4 10 2.2087 8.634254e+00 -7.528780e+00 6.403136e-02 # D_CAM + 3777 4 9 2.2087 8.793776e+00 -7.967022e+00 1.383598e+00 # D_CAO + 3778 4 12 2.2087 1.011309e+01 -9.126598e+00 3.242588e+00 # D_CTT + 3779 5 8 2.2087 9.686586e+00 7.638471e+00 -7.046248e+00 # D_CAT + 3780 5 9 2.2087 9.299167e+00 8.901819e+00 -7.512563e+00 # D_CAO + 3781 5 10 2.2087 1.020448e+01 9.727635e+00 -8.286029e+00 # D_CAM + 3782 5 11 2.2087 1.136474e+01 9.251284e+00 -8.644377e+00 # D_CAP + 3783 5 10 2.2087 1.189151e+01 7.933551e+00 -8.150735e+00 # D_CAM + 3784 5 9 2.2087 1.096207e+01 7.220483e+00 -7.463882e+00 # D_CAO + 3785 5 12 2.2087 8.772207e+00 6.704642e+00 -6.273534e+00 # D_CTT + 3786 6 8 2.2087 -1.344957e+01 1.300232e+01 1.443329e+01 # D_CAT + 3787 6 9 2.2087 -1.315612e+01 1.429953e+01 1.425383e+01 # D_CAO + 3788 6 10 2.2087 -1.170312e+01 1.450351e+01 1.440582e+01 # D_CAM + 3789 6 11 2.2087 -1.071107e+01 1.345053e+01 1.473724e+01 # D_CAP + 3790 6 10 2.2087 -1.121262e+01 1.217850e+01 1.491323e+01 # D_CAM + 3791 6 9 2.2087 -1.263754e+01 1.186785e+01 1.476254e+01 # D_CAO + 3792 6 12 2.2087 -1.504991e+01 1.271359e+01 1.420498e+01 # D_CTT + 3793 7 8 2.2087 4.632494e+00 6.135990e+00 -1.510157e+01 # D_CAT + 3794 7 9 2.2087 4.423601e+00 7.515225e+00 -1.518287e+01 # D_CAO + 3795 7 10 2.2087 5.768768e+00 8.160254e+00 -1.527092e+01 # D_CAM + 3796 7 11 2.2087 6.933323e+00 7.644562e+00 -1.537707e+01 # D_CAP + 3797 7 10 2.2087 6.935916e+00 6.142419e+00 -1.544592e+01 # D_CAM + 3798 7 9 2.2087 5.750367e+00 5.435948e+00 -1.516108e+01 # D_CAO + 3799 7 12 2.2087 3.201341e+00 5.358195e+00 -1.511734e+01 # D_CTT + 3800 8 8 2.2087 -5.396939e+00 5.169955e+00 9.753209e+00 # D_CAT + 3801 8 9 2.2087 -4.490737e+00 4.265882e+00 1.036846e+01 # D_CAO + 3802 8 10 2.2087 -4.010627e+00 3.165569e+00 9.811499e+00 # D_CAM + 3803 8 11 2.2087 -4.352936e+00 2.956829e+00 8.441598e+00 # D_CAP + 3804 8 10 2.2087 -5.096955e+00 3.852672e+00 7.755358e+00 # D_CAM + 3805 8 9 2.2087 -5.647242e+00 5.024977e+00 8.374482e+00 # D_CAO + 3806 8 12 2.2087 -5.963199e+00 6.379522e+00 1.047364e+01 # D_CTT + 3807 9 8 2.2087 -1.149758e+01 -2.609829e+00 -5.757920e+00 # D_CAT + 3808 9 9 2.2087 -1.081274e+01 -1.665897e+00 -6.378170e+00 # D_CAO + 3809 9 10 2.2087 -1.058277e+01 -1.568048e+00 -7.735608e+00 # D_CAM + 3810 9 11 2.2087 -1.108745e+01 -2.601705e+00 -8.563837e+00 # D_CAP + 3811 9 10 2.2087 -1.184405e+01 -3.682335e+00 -7.991666e+00 # D_CAM + 3812 9 9 2.2087 -1.202935e+01 -3.687370e+00 -6.602147e+00 # D_CAO + 3813 9 12 2.2087 -1.168711e+01 -2.709891e+00 -4.302766e+00 # D_CTT + 3814 10 8 2.2087 1.397195e+01 -2.144243e+00 -1.306513e+01 # D_CAT + 3815 10 9 2.2087 1.254422e+01 -2.238953e+00 -1.311268e+01 # D_CAO + 3816 10 10 2.2087 1.200970e+01 -2.859873e+00 -1.184402e+01 # D_CAM + 3817 10 11 2.2087 1.287799e+01 -3.093652e+00 -1.061102e+01 # D_CAP + 3818 10 10 2.2087 1.413792e+01 -2.832053e+00 -1.081221e+01 # D_CAM + 3819 10 9 2.2087 1.469464e+01 -2.354148e+00 -1.198235e+01 # D_CAO + 3820 10 12 2.2087 1.454519e+01 -1.682873e+00 -1.425736e+01 # D_CTT + 3821 11 8 2.2087 1.482771e+01 -2.640147e+00 -5.790800e+00 # D_CAT + 3822 11 9 2.2087 1.469697e+01 -3.767551e+00 -5.076856e+00 # D_CAO + 3823 11 10 2.2087 1.466405e+01 -3.952776e+00 -3.610885e+00 # D_CAM + 3824 11 11 2.2087 1.498368e+01 -2.662080e+00 -2.955574e+00 # D_CAP + 3825 11 10 2.2087 1.502262e+01 -1.549842e+00 -3.587786e+00 # D_CAM + 3826 11 9 2.2087 1.506954e+01 -1.626285e+00 -5.050410e+00 # D_CAO + 3827 11 12 2.2087 1.484506e+01 -2.621339e+00 -7.221130e+00 # D_CTT + 3828 12 8 2.2087 -1.416804e+01 1.023510e+01 -6.530284e+00 # D_CAT + 3829 12 9 2.2087 -1.308142e+01 1.041048e+01 -5.597256e+00 # D_CAO + 3830 12 10 2.2087 -1.270736e+01 9.209224e+00 -4.924414e+00 # D_CAM + 3831 12 11 2.2087 -1.344071e+01 8.092280e+00 -5.122256e+00 # D_CAP + 3832 12 10 2.2087 -1.449926e+01 7.994392e+00 -5.792398e+00 # D_CAM + 3833 12 9 2.2087 -1.487936e+01 9.140463e+00 -6.629189e+00 # D_CAO + 3834 12 12 2.2087 -1.465251e+01 1.146977e+01 -7.210696e+00 # D_CTT + 3835 13 8 2.2087 -4.353847e+00 -1.344179e+01 -9.446561e+00 # D_CAT + 3836 13 9 2.2087 -5.061837e+00 -1.340562e+01 -8.361602e+00 # D_CAO + 3837 13 10 2.2087 -4.691705e+00 -1.420649e+01 -7.286020e+00 # D_CAM + 3838 13 11 2.2087 -3.714316e+00 -1.525746e+01 -7.560393e+00 # D_CAP + 3839 13 10 2.2087 -2.948521e+00 -1.533441e+01 -8.930681e+00 # D_CAM + 3840 13 9 2.2087 -3.462606e+00 -1.438489e+01 -9.838695e+00 # D_CAO + 3841 13 12 2.2087 -4.795731e+00 -1.254940e+01 -1.076972e+01 # D_CTT + 3842 14 8 2.2087 1.712639e+00 3.354001e+00 -6.547773e-01 # D_CAT + 3843 14 9 2.2087 1.204501e+00 2.180435e+00 -9.891398e-01 # D_CAO + 3844 14 10 2.2087 3.984760e-01 2.057876e+00 -2.142020e+00 # D_CAM + 3845 14 11 2.2087 1.400871e-01 3.155898e+00 -3.040314e+00 # D_CAP + 3846 14 10 2.2087 8.328733e-01 4.394280e+00 -2.643816e+00 # D_CAM + 3847 14 9 2.2087 1.613202e+00 4.476577e+00 -1.410486e+00 # D_CAO + 3848 14 12 2.2087 2.704272e+00 3.394348e+00 5.152576e-01 # D_CTT + 3849 15 8 2.2087 -1.490490e+01 -1.352614e+01 -7.807407e+00 # D_CAT + 3850 15 9 2.2087 -1.494141e+01 -1.197445e+01 -7.847398e+00 # D_CAO + 3851 15 10 2.2087 -1.505065e+01 -1.148885e+01 -9.109559e+00 # D_CAM + 3852 15 11 2.2087 -1.527414e+01 -1.222033e+01 -1.027717e+01 # D_CAP + 3853 15 10 2.2087 -1.521243e+01 -1.353217e+01 -1.017631e+01 # D_CAM + 3854 15 9 2.2087 -1.511136e+01 -1.421799e+01 -8.976571e+00 # D_CAO + 3855 15 12 2.2087 -1.473106e+01 -1.410130e+01 -6.435040e+00 # D_CTT + 3856 16 8 2.2087 -1.406117e+00 -2.206943e+00 -8.284105e+00 # D_CAT + 3857 16 9 2.2087 2.795021e-02 -1.666046e+00 -7.780713e+00 # D_CAO + 3858 16 10 2.2087 5.638772e-01 -2.537619e+00 -7.071884e+00 # D_CAM + 3859 16 11 2.2087 1.840500e-01 -3.766138e+00 -6.590189e+00 # D_CAP + 3860 16 10 2.2087 -1.063184e+00 -4.134429e+00 -7.079552e+00 # D_CAM + 3861 16 9 2.2087 -1.852770e+00 -3.388297e+00 -7.874232e+00 # D_CAO + 3862 16 12 2.2087 -2.086479e+00 -1.201436e+00 -9.359008e+00 # D_CTT + 3863 17 8 2.2087 -7.596119e+00 -7.357616e+00 -1.204311e+01 # D_CAT + 3864 17 9 2.2087 -6.812401e+00 -8.236850e+00 -1.119983e+01 # D_CAO + 3865 17 10 2.2087 -5.666452e+00 -7.696888e+00 -1.058073e+01 # D_CAM + 3866 17 11 2.2087 -5.275716e+00 -6.318326e+00 -1.074651e+01 # D_CAP + 3867 17 10 2.2087 -6.184707e+00 -5.598500e+00 -1.151302e+01 # D_CAM + 3868 17 9 2.2087 -7.284283e+00 -6.081519e+00 -1.221559e+01 # D_CAO + 3869 17 12 2.2087 -8.793577e+00 -8.042171e+00 -1.264502e+01 # D_CTT + 3870 18 8 2.2087 7.914299e+00 1.306593e+01 1.391289e+00 # D_CAT + 3871 18 9 2.2087 6.846877e+00 1.371616e+01 7.875020e-01 # D_CAO + 3872 18 10 2.2087 7.025215e+00 1.458611e+01 -1.938352e-01 # D_CAM + 3873 18 11 2.2087 8.340221e+00 1.485532e+01 -6.716275e-01 # D_CAP + 3874 18 10 2.2087 9.414515e+00 1.396471e+01 -2.815037e-01 # D_CAM + 3875 18 9 2.2087 9.199992e+00 1.309151e+01 7.966763e-01 # D_CAO + 3876 18 12 2.2087 7.711798e+00 1.205645e+01 2.475081e+00 # D_CTT + 3877 19 8 2.2087 -2.224162e+00 -1.416613e+01 -5.403239e+00 # D_CAT + 3878 19 9 2.2087 -3.259900e+00 -1.334020e+01 -5.197820e+00 # D_CAO + 3879 19 10 2.2087 -3.560142e+00 -1.242016e+01 -6.255937e+00 # D_CAM + 3880 19 11 2.2087 -2.763779e+00 -1.243087e+01 -7.516367e+00 # D_CAP + 3881 19 10 2.2087 -1.712419e+00 -1.347441e+01 -7.658390e+00 # D_CAM + 3882 19 9 2.2087 -1.401747e+00 -1.427096e+01 -6.591665e+00 # D_CAO + 3883 19 12 2.2087 -1.914129e+00 -1.517362e+01 -4.297735e+00 # D_CTT + 3884 20 8 2.2087 -1.392645e+00 6.628639e+00 8.799848e+00 # D_CAT + 3885 20 9 2.2087 -7.581976e-01 7.727283e+00 9.412026e+00 # D_CAO + 3886 20 10 2.2087 4.845207e-01 8.268136e+00 8.847729e+00 # D_CAM + 3887 20 11 2.2087 9.550208e-01 7.641636e+00 7.649935e+00 # D_CAP + 3888 20 10 2.2087 2.152263e-01 6.610307e+00 6.967817e+00 # D_CAM + 3889 20 9 2.2087 -8.713691e-01 6.130449e+00 7.587380e+00 # D_CAO + 3890 20 12 2.2087 -2.547207e+00 6.125564e+00 9.404002e+00 # D_CTT + 3891 21 8 2.2087 -7.300927e-01 6.654331e+00 1.263912e+01 # D_CAT + 3892 21 9 2.2087 2.485285e-01 7.696447e+00 1.259069e+01 # D_CAO + 3893 21 10 2.2087 -3.704156e-01 9.018896e+00 1.254581e+01 # D_CAM + 3894 21 11 2.2087 -1.842213e+00 9.238401e+00 1.255720e+01 # D_CAP + 3895 21 10 2.2087 -2.545499e+00 8.194050e+00 1.253192e+01 # D_CAM + 3896 21 9 2.2087 -2.060363e+00 6.792603e+00 1.268907e+01 # D_CAO + 3897 21 12 2.2087 -1.699420e-01 5.251756e+00 1.258672e+01 # D_CTT + 3898 22 8 2.2087 3.138684e+00 -7.513693e+00 -5.132590e+00 # D_CAT + 3899 22 9 2.2087 4.151269e+00 -7.147622e+00 -3.990500e+00 # D_CAO + 3900 22 10 2.2087 5.190149e+00 -6.300613e+00 -4.231045e+00 # D_CAM + 3901 22 11 2.2087 5.634660e+00 -5.916221e+00 -5.495383e+00 # D_CAP + 3902 22 10 2.2087 4.744859e+00 -6.173777e+00 -6.470282e+00 # D_CAM + 3903 22 9 2.2087 3.594235e+00 -7.008447e+00 -6.372714e+00 # D_CAO + 3904 22 12 2.2087 1.998220e+00 -8.210180e+00 -4.832027e+00 # D_CTT + 3905 23 8 2.2087 -1.397243e+01 1.402895e+01 -1.491484e+01 # D_CAT + 3906 23 9 2.2087 -1.261631e+01 1.433888e+01 -1.480444e+01 # D_CAO + 3907 23 10 2.2087 -1.163971e+01 1.332093e+01 -1.509781e+01 # D_CAM + 3908 23 11 2.2087 -1.198273e+01 1.197334e+01 -1.520057e+01 # D_CAP + 3909 23 10 2.2087 -1.346908e+01 1.171051e+01 -1.529192e+01 # D_CAM + 3910 23 9 2.2087 -1.438758e+01 1.270265e+01 -1.512737e+01 # D_CAO + 3911 23 12 2.2087 -1.502173e+01 1.505845e+01 -1.476073e+01 # D_CTT + 3912 24 8 2.2087 7.140475e+00 4.023699e-01 1.115046e+01 # D_CAT + 3913 24 9 2.2087 6.631946e+00 -7.836594e-01 1.047824e+01 # D_CAO + 3914 24 10 2.2087 7.407350e+00 -2.004633e+00 1.074856e+01 # D_CAM + 3915 24 11 2.2087 8.506936e+00 -2.041887e+00 1.155136e+01 # D_CAP + 3916 24 10 2.2087 8.951648e+00 -9.199127e-01 1.231282e+01 # D_CAM + 3917 24 9 2.2087 8.139064e+00 2.972082e-01 1.211685e+01 # D_CAO + 3918 24 12 2.2087 6.286061e+00 1.557048e+00 1.110488e+01 # D_CTT + 3919 25 8 2.2087 1.412041e+01 9.294409e+00 -6.622812e-01 # D_CAT + 3920 25 9 2.2087 1.401797e+01 8.745620e+00 5.869598e-01 # D_CAO + 3921 25 10 2.2087 1.298458e+01 9.137310e+00 1.469582e+00 # D_CAM + 3922 25 11 2.2087 1.199681e+01 1.007322e+01 9.953772e-01 # D_CAP + 3923 25 10 2.2087 1.211885e+01 1.067573e+01 -1.190930e-01 # D_CAM + 3924 25 9 2.2087 1.312880e+01 1.030658e+01 -1.075266e+00 # D_CAO + 3925 25 12 2.2087 1.507937e+01 8.785768e+00 -1.712003e+00 # D_CTT + 3926 26 8 2.2087 3.914046e+00 5.989727e+00 1.416506e+01 # D_CAT + 3927 26 9 2.2087 3.714474e+00 6.523000e+00 1.297980e+01 # D_CAO + 3928 26 10 2.2087 4.237861e+00 7.751502e+00 1.257878e+01 # D_CAM + 3929 26 11 2.2087 4.953496e+00 8.405859e+00 1.353899e+01 # D_CAP + 3930 26 10 2.2087 5.335972e+00 7.925318e+00 1.472842e+01 # D_CAM + 3931 26 9 2.2087 4.832184e+00 6.543950e+00 1.509705e+01 # D_CAO + 3932 26 12 2.2087 3.451426e+00 4.565709e+00 1.460645e+01 # D_CTT + 3933 27 8 2.2087 -8.108392e+00 -6.858489e-01 1.040902e+01 # D_CAT + 3934 27 9 2.2087 -7.275470e+00 -1.707268e+00 9.986516e+00 # D_CAO + 3935 27 10 2.2087 -5.820996e+00 -1.343364e+00 9.984480e+00 # D_CAM + 3936 27 11 2.2087 -5.479493e+00 5.048258e-03 1.029766e+01 # D_CAP + 3937 27 10 2.2087 -6.316233e+00 8.646660e-01 1.051676e+01 # D_CAM + 3938 27 9 2.2087 -7.670784e+00 5.773283e-01 1.066572e+01 # D_CAO + 3939 27 12 2.2087 -9.575907e+00 -1.057572e+00 1.062943e+01 # D_CTT + 3940 28 8 2.2087 1.097864e+01 4.867187e-01 -1.449518e+00 # D_CAT + 3941 28 9 2.2087 1.164306e+01 5.277178e-01 -2.146860e-01 # D_CAO + 3942 28 10 2.2087 1.107612e+01 1.300662e+00 9.925538e-01 # D_CAM + 3943 28 11 2.2087 9.940368e+00 2.000563e+00 7.545035e-01 # D_CAP + 3944 28 10 2.2087 9.271184e+00 1.972248e+00 -2.513153e-01 # D_CAM + 3945 28 9 2.2087 9.701669e+00 1.232084e+00 -1.424748e+00 # D_CAO + 3946 28 12 2.2087 1.136257e+01 -3.087924e-01 -2.554386e+00 # D_CTT + 3947 29 8 2.2087 1.362327e+01 -6.767002e+00 -1.213367e+01 # D_CAT + 3948 29 9 2.2087 1.400574e+01 -7.974382e+00 -1.262400e+01 # D_CAO + 3949 29 10 2.2087 1.326440e+01 -9.078363e+00 -1.243071e+01 # D_CAM + 3950 29 11 2.2087 1.217075e+01 -8.993501e+00 -1.156006e+01 # D_CAP + 3951 29 10 2.2087 1.187836e+01 -7.853839e+00 -1.109340e+01 # D_CAM + 3952 29 9 2.2087 1.252734e+01 -6.751213e+00 -1.136878e+01 # D_CAO + 3953 29 12 2.2087 1.431080e+01 -5.508520e+00 -1.243821e+01 # D_CTT + 3954 30 8 2.2087 1.313155e+01 -4.483113e+00 7.425184e+00 # D_CAT + 3955 30 9 2.2087 1.437098e+01 -4.277872e+00 6.965204e+00 # D_CAO + 3956 30 10 2.2087 1.492786e+01 -2.951233e+00 6.928186e+00 # D_CAM + 3957 30 11 2.2087 1.413581e+01 -1.905789e+00 7.377141e+00 # D_CAP + 3958 30 10 2.2087 1.286445e+01 -2.076574e+00 7.849225e+00 # D_CAM + 3959 30 9 2.2087 1.223880e+01 -3.404439e+00 7.883327e+00 # D_CAO + 3960 30 12 2.2087 1.258570e+01 -5.949891e+00 7.520388e+00 # D_CTT + 3961 31 8 2.2087 -6.763260e+00 1.490104e+01 -8.930978e+00 # D_CAT + 3962 31 9 2.2087 -7.691097e+00 1.545497e+01 -7.952233e+00 # D_CAO + 3963 31 10 2.2087 -7.386625e+00 1.542626e+01 -6.663156e+00 # D_CAM + 3964 31 11 2.2087 -6.185357e+00 1.492466e+01 -6.212587e+00 # D_CAP + 3965 31 10 2.2087 -5.295225e+00 1.430478e+01 -7.103294e+00 # D_CAM + 3966 31 9 2.2087 -5.652903e+00 1.439886e+01 -8.551432e+00 # D_CAO + 3967 31 12 2.2087 -7.225251e+00 1.494613e+01 -1.038867e+01 # D_CTT + 3968 32 8 2.2087 1.413483e+01 1.461482e+01 1.349656e+01 # D_CAT + 3969 32 9 2.2087 1.299848e+01 1.518167e+01 1.312265e+01 # D_CAO + 3970 32 10 2.2087 1.269505e+01 1.525078e+01 1.170450e+01 # D_CAM + 3971 32 11 2.2087 1.345485e+01 1.453892e+01 1.081311e+01 # D_CAP + 3972 32 10 2.2087 1.463679e+01 1.389601e+01 1.117752e+01 # D_CAM + 3973 32 9 2.2087 1.495971e+01 1.385843e+01 1.255592e+01 # D_CAO + 3974 32 12 2.2087 1.444971e+01 1.447232e+01 1.502390e+01 # D_CTT + 3975 33 8 2.2087 3.257905e+00 1.410796e+01 -1.241784e+01 # D_CAT + 3976 33 9 2.2087 3.282710e+00 1.276632e+01 -1.288924e+01 # D_CAO + 3977 33 10 2.2087 4.597683e+00 1.219591e+01 -1.283029e+01 # D_CAM + 3978 33 11 2.2087 5.707946e+00 1.289737e+01 -1.244392e+01 # D_CAP + 3979 33 10 2.2087 5.672700e+00 1.422595e+01 -1.209604e+01 # D_CAM + 3980 33 9 2.2087 4.336249e+00 1.484531e+01 -1.193709e+01 # D_CAO + 3981 33 12 2.2087 1.841713e+00 1.471722e+01 -1.236134e+01 # D_CTT + 3982 34 8 2.2087 2.895731e+00 1.517540e+01 2.797601e+00 # D_CAT + 3983 34 9 2.2087 2.774246e+00 1.487018e+01 1.432516e+00 # D_CAO + 3984 34 10 2.2087 1.582890e+00 1.493593e+01 8.380619e-01 # D_CAM + 3985 34 11 2.2087 4.465572e-01 1.520689e+01 1.761536e+00 # D_CAP + 3986 34 10 2.2087 6.392990e-01 1.541346e+01 3.052290e+00 # D_CAM + 3987 34 9 2.2087 1.877532e+00 1.540637e+01 3.650900e+00 # D_CAO + 3988 34 12 2.2087 4.310812e+00 1.517897e+01 3.452001e+00 # D_CTT + 3989 35 8 2.2087 -8.193006e+00 -1.299632e+01 -3.690795e+00 # D_CAT + 3990 35 9 2.2087 -8.920377e+00 -1.353353e+01 -4.762121e+00 # D_CAO + 3991 35 10 2.2087 -8.346691e+00 -1.453504e+01 -5.502369e+00 # D_CAM + 3992 35 11 2.2087 -7.269628e+00 -1.498464e+01 -5.281821e+00 # D_CAP + 3993 35 10 2.2087 -6.471090e+00 -1.468749e+01 -4.086634e+00 # D_CAM + 3994 35 9 2.2087 -6.911003e+00 -1.363629e+01 -3.414816e+00 # D_CAO + 3995 35 12 2.2087 -8.662390e+00 -1.184004e+01 -3.005418e+00 # D_CTT + 3996 36 8 2.2087 9.715827e+00 1.393367e+01 1.150953e+01 # D_CAT + 3997 36 9 2.2087 1.050845e+01 1.383548e+01 1.261126e+01 # D_CAO + 3998 36 10 2.2087 1.000306e+01 1.427471e+01 1.395054e+01 # D_CAM + 3999 36 11 2.2087 8.833792e+00 1.509847e+01 1.398166e+01 # D_CAP + 4000 36 10 2.2087 8.021866e+00 1.509650e+01 1.281889e+01 # D_CAM + 4001 36 9 2.2087 8.466020e+00 1.474399e+01 1.153284e+01 # D_CAO + 4002 36 12 2.2087 1.026589e+01 1.347526e+01 1.018240e+01 # D_CTT + 4003 37 8 2.2087 6.512566e+00 -9.221900e+00 -1.004866e+01 # D_CAT + 4004 37 9 2.2087 6.612724e+00 -1.026330e+01 -1.105375e+01 # D_CAO + 4005 37 10 2.2087 5.362162e+00 -1.081711e+01 -1.157351e+01 # D_CAM + 4006 37 11 2.2087 4.109702e+00 -1.031448e+01 -1.099864e+01 # D_CAP + 4007 37 10 2.2087 4.235211e+00 -9.092030e+00 -1.013968e+01 # D_CAM + 4008 37 9 2.2087 5.323522e+00 -8.633224e+00 -9.577350e+00 # D_CAO + 4009 37 12 2.2087 7.845295e+00 -8.657429e+00 -9.438060e+00 # D_CTT + 4010 38 8 2.2087 -4.024556e+00 1.891793e+00 -7.052593e-01 # D_CAT + 4011 38 9 2.2087 -4.454284e+00 1.143909e+00 3.829799e-01 # D_CAO + 4012 38 10 2.2087 -5.764880e+00 1.517639e+00 1.081093e+00 # D_CAM + 4013 38 11 2.2087 -6.428682e+00 2.584553e+00 4.257834e-01 # D_CAP + 4014 38 10 2.2087 -6.017252e+00 3.362785e+00 -6.623003e-01 # D_CAM + 4015 38 9 2.2087 -4.705869e+00 2.905006e+00 -1.240565e+00 # D_CAO + 4016 38 12 2.2087 -2.612637e+00 1.452662e+00 -1.290183e+00 # D_CTT + 4017 39 8 2.2087 -1.264356e+01 -1.432473e+01 1.294680e+01 # D_CAT + 4018 39 9 2.2087 -1.203767e+01 -1.501777e+01 1.406192e+01 # D_CAO + 4019 39 10 2.2087 -1.073102e+01 -1.490794e+01 1.436553e+01 # D_CAM + 4020 39 11 2.2087 -9.809702e+00 -1.447903e+01 1.344013e+01 # D_CAP + 4021 39 10 2.2087 -1.031310e+01 -1.386770e+01 1.228688e+01 # D_CAM + 4022 39 9 2.2087 -1.157528e+01 -1.386297e+01 1.198953e+01 # D_CAO + 4023 39 12 2.2087 -1.403289e+01 -1.428131e+01 1.268062e+01 # D_CTT + 4024 40 8 2.2087 -1.296605e+01 -5.458697e+00 -2.325835e+00 # D_CAT + 4025 40 9 2.2087 -1.200990e+01 -6.034630e+00 -3.157061e+00 # D_CAO + 4026 40 10 2.2087 -1.237419e+01 -6.806931e+00 -4.186012e+00 # D_CAM + 4027 40 11 2.2087 -1.378334e+01 -7.349833e+00 -4.211211e+00 # D_CAP + 4028 40 10 2.2087 -1.466235e+01 -6.872226e+00 -3.323041e+00 # D_CAM + 4029 40 9 2.2087 -1.422780e+01 -5.959120e+00 -2.345862e+00 # D_CAO + 4030 40 12 2.2087 -1.247493e+01 -4.626167e+00 -1.193071e+00 # D_CTT + 4031 41 8 2.2087 -1.051542e+01 2.202094e+00 -1.511274e+01 # D_CAT + 4032 41 9 2.2087 -1.094006e+01 8.783632e-01 -1.540651e+01 # D_CAO + 4033 41 10 2.2087 -1.224650e+01 5.385258e-01 -1.552103e+01 # D_CAM + 4034 41 11 2.2087 -1.326485e+01 1.525628e+00 -1.541954e+01 # D_CAP + 4035 41 10 2.2087 -1.273166e+01 2.863547e+00 -1.498601e+01 # D_CAM + 4036 41 9 2.2087 -1.152454e+01 3.143355e+00 -1.501384e+01 # D_CAO + 4037 41 12 2.2087 -8.957149e+00 2.512670e+00 -1.482631e+01 # D_CTT + 4038 42 8 2.2087 -1.321977e+01 7.726722e+00 -1.054246e+01 # D_CAT + 4039 42 9 2.2087 -1.241902e+01 9.009227e+00 -1.057436e+01 # D_CAO + 4040 42 10 2.2087 -1.106343e+01 9.039334e+00 -1.063644e+01 # D_CAM + 4041 42 11 2.2087 -1.047329e+01 7.764233e+00 -1.067898e+01 # D_CAP + 4042 42 10 2.2087 -1.105075e+01 6.627951e+00 -1.061884e+01 # D_CAM + 4043 42 9 2.2087 -1.245655e+01 6.672384e+00 -1.040992e+01 # D_CAO + 4044 42 12 2.2087 -1.464132e+01 7.743636e+00 -1.026897e+01 # D_CTT + 4045 43 8 2.2087 1.482582e+00 -3.641450e+00 -9.388600e+00 # D_CAT + 4046 43 9 2.2087 1.411277e+00 -4.692682e+00 -8.510396e+00 # D_CAO + 4047 43 10 2.2087 3.074148e-01 -5.503779e+00 -8.421653e+00 # D_CAM + 4048 43 11 2.2087 -8.679170e-01 -5.319838e+00 -9.017768e+00 # D_CAP + 4049 43 10 2.2087 -8.748484e-01 -4.197584e+00 -1.004515e+01 # D_CAM + 4050 43 9 2.2087 2.235869e-01 -3.466703e+00 -1.020483e+01 # D_CAO + 4051 43 12 2.2087 2.631400e+00 -2.746479e+00 -9.558127e+00 # D_CTT + 4052 44 8 2.2087 1.211075e+01 1.337833e+01 -1.290665e+01 # D_CAT + 4053 44 9 2.2087 1.178695e+01 1.339261e+01 -1.427021e+01 # D_CAO + 4054 44 10 2.2087 1.207628e+01 1.226166e+01 -1.516798e+01 # D_CAM + 4055 44 11 2.2087 1.257305e+01 1.127811e+01 -1.467681e+01 # D_CAP + 4056 44 10 2.2087 1.286570e+01 1.106498e+01 -1.332828e+01 # D_CAM + 4057 44 9 2.2087 1.262352e+01 1.213738e+01 -1.249220e+01 # D_CAO + 4058 44 12 2.2087 1.178580e+01 1.449837e+01 -1.214793e+01 # D_CTT + 4059 45 8 2.2087 7.685737e+00 -2.647187e+00 -1.414545e+01 # D_CAT + 4060 45 9 2.2087 7.303470e+00 -1.458036e+00 -1.476426e+01 # D_CAO + 4061 45 10 2.2087 6.065444e+00 -7.519520e-01 -1.434040e+01 # D_CAM + 4062 45 11 2.2087 5.353739e+00 -1.494233e+00 -1.333628e+01 # D_CAP + 4063 45 10 2.2087 5.653660e+00 -2.543613e+00 -1.262640e+01 # D_CAM + 4064 45 9 2.2087 6.919407e+00 -3.120409e+00 -1.308647e+01 # D_CAO + 4065 45 12 2.2087 9.025069e+00 -3.363751e+00 -1.451814e+01 # D_CTT + 4066 46 8 2.2087 4.841749e+00 -1.497562e+01 7.594474e+00 # D_CAT + 4067 46 9 2.2087 4.744644e+00 -1.516699e+01 6.196497e+00 # D_CAO + 4068 46 10 2.2087 5.613352e+00 -1.496889e+01 5.343855e+00 # D_CAM + 4069 46 11 2.2087 6.969295e+00 -1.475852e+01 5.949128e+00 # D_CAP + 4070 46 10 2.2087 7.206613e+00 -1.475246e+01 7.290092e+00 # D_CAM + 4071 46 9 2.2087 6.066459e+00 -1.482818e+01 8.178054e+00 # D_CAO + 4072 46 12 2.2087 3.523744e+00 -1.506998e+01 8.547863e+00 # D_CTT + 4073 47 8 2.2087 9.867423e+00 -1.330008e+01 1.322084e+01 # D_CAT + 4074 47 9 2.2087 9.143296e+00 -1.339767e+01 1.207004e+01 # D_CAO + 4075 47 10 2.2087 7.886360e+00 -1.316475e+01 1.185735e+01 # D_CAM + 4076 47 11 2.2087 7.117800e+00 -1.257086e+01 1.305998e+01 # D_CAP + 4077 47 10 2.2087 7.629566e+00 -1.250861e+01 1.432402e+01 # D_CAM + 4078 47 9 2.2087 9.056763e+00 -1.286144e+01 1.445824e+01 # D_CAO + 4079 47 12 2.2087 1.117906e+01 -1.374910e+01 1.356533e+01 # D_CTT + 4080 48 8 2.2087 -5.640723e-01 1.109374e+01 -9.149181e+00 # D_CAT + 4081 48 9 2.2087 -9.529134e-02 1.177157e+01 -1.030982e+01 # D_CAO + 4082 48 10 2.2087 -5.461530e-01 1.141213e+01 -1.152976e+01 # D_CAM + 4083 48 11 2.2087 -1.531763e+00 1.041426e+01 -1.156095e+01 # D_CAP + 4084 48 10 2.2087 -1.995717e+00 9.771871e+00 -1.047163e+01 # D_CAM + 4085 48 9 2.2087 -1.624386e+00 1.003220e+01 -9.280718e+00 # D_CAO + 4086 48 12 2.2087 3.538578e-03 1.149298e+01 -7.729795e+00 # D_CTT + 4087 49 8 2.2087 1.030422e+01 -5.866718e-01 -8.050910e+00 # D_CAT + 4088 49 9 2.2087 1.160864e+01 -4.723875e-01 -7.983955e+00 # D_CAO + 4089 49 10 2.2087 1.231098e+01 2.906156e-01 -6.966073e+00 # D_CAM + 4090 49 11 2.2087 1.158354e+01 1.117311e+00 -6.044817e+00 # D_CAP + 4091 49 10 2.2087 1.014958e+01 9.957552e-01 -6.085477e+00 # D_CAM + 4092 49 9 2.2087 9.475071e+00 2.357483e-01 -6.996639e+00 # D_CAO + 4093 49 12 2.2087 9.688907e+00 -1.392958e+00 -9.039917e+00 # D_CTT + 4094 50 8 2.2087 1.052177e+01 1.503944e+01 6.059595e+00 # D_CAT + 4095 50 9 2.2087 1.046703e+01 1.511482e+01 4.719437e+00 # D_CAO + 4096 50 10 2.2087 9.255482e+00 1.514253e+01 3.999497e+00 # D_CAM + 4097 50 11 2.2087 8.056787e+00 1.508350e+01 4.673270e+00 # D_CAP + 4098 50 10 2.2087 8.016113e+00 1.498243e+01 6.016747e+00 # D_CAM + 4099 50 9 2.2087 9.313482e+00 1.491023e+01 6.795518e+00 # D_CAO + 4100 50 12 2.2087 1.186057e+01 1.503777e+01 6.752837e+00 # D_CTT + 4101 51 8 2.2087 1.200561e+01 -4.829299e+00 -3.835772e+00 # D_CAT + 4102 51 9 2.2087 1.185475e+01 -5.972166e+00 -4.386106e+00 # D_CAO + 4103 51 10 2.2087 1.172689e+01 -6.087496e+00 -5.798304e+00 # D_CAM + 4104 51 11 2.2087 1.176124e+01 -4.924053e+00 -6.578396e+00 # D_CAP + 4105 51 10 2.2087 1.199711e+01 -3.648871e+00 -5.929957e+00 # D_CAM + 4106 51 9 2.2087 1.203843e+01 -3.619668e+00 -4.619990e+00 # D_CAO + 4107 51 12 2.2087 1.200298e+01 -4.474129e+00 -2.331932e+00 # D_CTT + 4108 52 8 2.2087 1.545106e+00 -1.221028e+01 -6.056572e+00 # D_CAT + 4109 52 9 2.2087 2.673383e+00 -1.163858e+01 -6.567490e+00 # D_CAO + 4110 52 10 2.2087 2.518452e+00 -1.033306e+01 -7.231695e+00 # D_CAM + 4111 52 11 2.2087 1.292037e+00 -9.744589e+00 -7.431465e+00 # D_CAP + 4112 52 10 2.2087 2.260127e-01 -1.042179e+01 -6.916005e+00 # D_CAM + 4113 52 9 2.2087 2.277442e-01 -1.158808e+01 -6.267618e+00 # D_CAO + 4114 52 12 2.2087 1.699641e+00 -1.348994e+01 -5.317864e+00 # D_CTT + 4115 53 8 2.2087 1.359497e+01 4.573217e+00 -1.635206e+00 # D_CAT + 4116 53 9 2.2087 1.288107e+01 5.472652e+00 -9.459980e-01 # D_CAO + 4117 53 10 2.2087 1.138846e+01 5.273400e+00 -8.273051e-01 # D_CAM + 4118 53 11 2.2087 1.082464e+01 4.263786e+00 -1.499786e+00 # D_CAP + 4119 53 10 2.2087 1.155216e+01 3.351929e+00 -2.397926e+00 # D_CAM + 4120 53 9 2.2087 1.281365e+01 3.556916e+00 -2.473551e+00 # D_CAO + 4121 53 12 2.2087 1.505379e+01 4.729305e+00 -1.799803e+00 # D_CTT + 4122 54 8 2.2087 2.916639e+00 1.239329e+01 1.126229e+01 # D_CAT + 4123 54 9 2.2087 3.356122e+00 1.359375e+01 1.164097e+01 # D_CAO + 4124 54 10 2.2087 2.963292e+00 1.481807e+01 1.103854e+01 # D_CAM + 4125 54 11 2.2087 2.156685e+00 1.467701e+01 1.005131e+01 # D_CAP + 4126 54 10 2.2087 1.652048e+00 1.361165e+01 9.497487e+00 # D_CAM + 4127 54 9 2.2087 2.066797e+00 1.234738e+01 1.009694e+01 # D_CAO + 4128 54 12 2.2087 3.346564e+00 1.100932e+01 1.182263e+01 # D_CTT + 4129 55 8 2.2087 1.513979e+01 -9.063061e+00 -4.942327e+00 # D_CAT + 4130 55 9 2.2087 1.505734e+01 -9.799257e+00 -3.764475e+00 # D_CAO + 4131 55 10 2.2087 1.508302e+01 -1.122240e+01 -3.881155e+00 # D_CAM + 4132 55 11 2.2087 1.520298e+01 -1.186408e+01 -5.033518e+00 # D_CAP + 4133 55 10 2.2087 1.524621e+01 -1.109816e+01 -6.242296e+00 # D_CAM + 4134 55 9 2.2087 1.520103e+01 -9.599517e+00 -6.112546e+00 # D_CAO + 4135 55 12 2.2087 1.503123e+01 -7.544849e+00 -4.857456e+00 # D_CTT + 4136 56 8 2.2087 1.499517e+01 1.363924e+01 -1.352480e+01 # D_CAT + 4137 56 9 2.2087 1.515622e+01 1.359886e+01 -1.218138e+01 # D_CAO + 4138 56 10 2.2087 1.538189e+01 1.237050e+01 -1.155720e+01 # D_CAM + 4139 56 11 2.2087 1.545471e+01 1.120763e+01 -1.231398e+01 # D_CAP + 4140 56 10 2.2087 1.539242e+01 1.131628e+01 -1.365300e+01 # D_CAM + 4141 56 9 2.2087 1.514858e+01 1.252820e+01 -1.429586e+01 # D_CAO + 4142 56 12 2.2087 1.486333e+01 1.508369e+01 -1.422451e+01 # D_CTT + 4143 57 8 2.2087 3.095530e+00 -2.323200e+00 -1.450116e+01 # D_CAT + 4144 57 9 2.2087 2.692549e+00 -3.210509e+00 -1.353097e+01 # D_CAO + 4145 57 10 2.2087 3.691740e+00 -4.281720e+00 -1.314627e+01 # D_CAM + 4146 57 11 2.2087 4.782739e+00 -4.418171e+00 -1.393782e+01 # D_CAP + 4147 57 10 2.2087 5.046726e+00 -3.646709e+00 -1.493532e+01 # D_CAM + 4148 57 9 2.2087 4.201080e+00 -2.539677e+00 -1.521231e+01 # D_CAO + 4149 57 12 2.2087 2.112443e+00 -1.133260e+00 -1.487406e+01 # D_CTT + 4150 58 8 2.2087 -4.639971e+00 -7.178724e+00 2.216173e+00 # D_CAT + 4151 58 9 2.2087 -5.875378e+00 -7.229458e+00 1.708770e+00 # D_CAO + 4152 58 10 2.2087 -6.942194e+00 -6.646190e+00 2.553843e+00 # D_CAM + 4153 58 11 2.2087 -6.627438e+00 -5.986461e+00 3.790262e+00 # D_CAP + 4154 58 10 2.2087 -5.231281e+00 -5.978518e+00 4.266185e+00 # D_CAM + 4155 58 9 2.2087 -4.231166e+00 -6.635888e+00 3.446719e+00 # D_CAO + 4156 58 12 2.2087 -3.574344e+00 -7.815523e+00 1.365428e+00 # D_CTT + 4157 59 8 2.2087 -7.752356e+00 3.592356e+00 1.404240e+01 # D_CAT + 4158 59 9 2.2087 -7.280747e+00 3.549798e+00 1.279345e+01 # D_CAO + 4159 59 10 2.2087 -8.055365e+00 3.694285e+00 1.171225e+01 # D_CAM + 4160 59 11 2.2087 -9.524178e+00 3.827807e+00 1.192695e+01 # D_CAP + 4161 59 10 2.2087 -1.004740e+01 3.906284e+00 1.311091e+01 # D_CAM + 4162 59 9 2.2087 -9.218916e+00 3.729546e+00 1.427072e+01 # D_CAO + 4163 59 12 2.2087 -6.824142e+00 3.389148e+00 1.529356e+01 # D_CTT + 4164 60 8 2.2087 -2.944756e+00 7.565283e+00 -7.392861e+00 # D_CAT + 4165 60 9 2.2087 -2.427755e+00 8.256103e+00 -6.254896e+00 # D_CAO + 4166 60 10 2.2087 -2.764544e+00 9.611059e+00 -6.027954e+00 # D_CAM + 4167 60 11 2.2087 -3.720460e+00 1.008965e+01 -6.931026e+00 # D_CAP + 4168 60 10 2.2087 -4.340577e+00 9.364968e+00 -7.975100e+00 # D_CAM + 4169 60 9 2.2087 -3.904605e+00 8.097832e+00 -8.187831e+00 # D_CAO + 4170 60 12 2.2087 -2.629418e+00 6.063916e+00 -7.652432e+00 # D_CTT + 4171 61 8 2.2087 3.268727e+00 -4.549339e-01 4.667998e+00 # D_CAT + 4172 61 9 2.2087 2.047873e+00 -1.081419e+00 4.753169e+00 # D_CAO + 4173 61 10 2.2087 1.693994e+00 -2.003184e+00 5.669153e+00 # D_CAM + 4174 61 11 2.2087 2.795399e+00 -2.455367e+00 6.567591e+00 # D_CAP + 4175 61 10 2.2087 4.043216e+00 -1.790200e+00 6.429967e+00 # D_CAM + 4176 61 9 2.2087 4.325463e+00 -9.016252e-01 5.516722e+00 # D_CAO + 4177 61 12 2.2087 3.554483e+00 5.010759e-01 3.544953e+00 # D_CTT + 4178 62 8 2.2087 -1.407520e+01 6.919187e+00 1.492392e+01 # D_CAT + 4179 62 9 2.2087 -1.270012e+01 6.918501e+00 1.513551e+01 # D_CAO + 4180 62 10 2.2087 -1.201055e+01 5.782830e+00 1.531154e+01 # D_CAM + 4181 62 11 2.2087 -1.258698e+01 4.623553e+00 1.544320e+01 # D_CAP + 4182 62 10 2.2087 -1.402789e+01 4.481577e+00 1.531933e+01 # D_CAM + 4183 62 9 2.2087 -1.470644e+01 5.692272e+00 1.501052e+01 # D_CAO + 4184 62 12 2.2087 -1.481384e+01 8.232775e+00 1.467277e+01 # D_CTT + 4185 63 8 2.2087 4.466508e+00 1.372995e+01 -2.900754e+00 # D_CAT + 4186 63 9 2.2087 3.295198e+00 1.331756e+01 -2.145562e+00 # D_CAO + 4187 63 10 2.2087 3.552520e+00 1.256607e+01 -9.780755e-01 # D_CAM + 4188 63 11 2.2087 4.922594e+00 1.221742e+01 -6.730771e-01 # D_CAP + 4189 63 10 2.2087 5.971299e+00 1.264226e+01 -1.341831e+00 # D_CAM + 4190 63 9 2.2087 5.780435e+00 1.350403e+01 -2.487310e+00 # D_CAO + 4191 63 12 2.2087 4.230335e+00 1.459675e+01 -4.030969e+00 # D_CTT + 4192 64 8 2.2087 1.295819e+01 1.091325e+01 1.322700e+01 # D_CAT + 4193 64 9 2.2087 1.300992e+01 1.134084e+01 1.463152e+01 # D_CAO + 4194 64 10 2.2087 1.179180e+01 1.165056e+01 1.526987e+01 # D_CAM + 4195 64 11 2.2087 1.057102e+01 1.156940e+01 1.465369e+01 # D_CAP + 4196 64 10 2.2087 1.050198e+01 1.110182e+01 1.334804e+01 # D_CAM + 4197 64 9 2.2087 1.169891e+01 1.076608e+01 1.258354e+01 # D_CAO + 4198 64 12 2.2087 1.419440e+01 1.058607e+01 1.243683e+01 # D_CTT + 4199 65 8 2.2087 8.932841e+00 -5.269969e+00 -5.844738e+00 # D_CAT + 4200 65 9 2.2087 8.647694e+00 -5.726543e+00 -4.665927e+00 # D_CAO + 4201 65 10 2.2087 8.899285e+00 -4.800834e+00 -3.497462e+00 # D_CAM + 4202 65 11 2.2087 9.388375e+00 -3.530489e+00 -3.830826e+00 # D_CAP + 4203 65 10 2.2087 9.621448e+00 -3.009273e+00 -5.065725e+00 # D_CAM + 4204 65 9 2.2087 9.326578e+00 -3.848385e+00 -6.140427e+00 # D_CAO + 4205 65 12 2.2087 8.663478e+00 -6.172930e+00 -7.151427e+00 # D_CTT + 4206 66 8 2.2087 4.232110e+00 1.387587e+01 1.505535e+01 # D_CAT + 4207 66 9 2.2087 3.633782e+00 1.260249e+01 1.513122e+01 # D_CAO + 4208 66 10 2.2087 4.659679e+00 1.144520e+01 1.515944e+01 # D_CAM + 4209 66 11 2.2087 6.048098e+00 1.166352e+01 1.514231e+01 # D_CAP + 4210 66 10 2.2087 6.679406e+00 1.293199e+01 1.508589e+01 # D_CAM + 4211 66 9 2.2087 5.745163e+00 1.400436e+01 1.499702e+01 # D_CAO + 4212 66 12 2.2087 3.272467e+00 1.507011e+01 1.507186e+01 # D_CTT + 4213 67 8 2.2087 -7.524398e+00 1.363409e+01 6.251126e+00 # D_CAT + 4214 67 9 2.2087 -6.212593e+00 1.401576e+01 5.758874e+00 # D_CAO + 4215 67 10 2.2087 -5.542283e+00 1.314840e+01 4.963570e+00 # D_CAM + 4216 67 11 2.2087 -6.222991e+00 1.191188e+01 4.488661e+00 # D_CAP + 4217 67 10 2.2087 -7.426139e+00 1.162827e+01 4.987931e+00 # D_CAM + 4218 67 9 2.2087 -8.139256e+00 1.241451e+01 5.861542e+00 # D_CAO + 4219 67 12 2.2087 -8.335945e+00 1.466878e+01 7.147256e+00 # D_CTT + 4220 68 8 2.2087 1.110112e+01 1.106584e+01 5.914530e+00 # D_CAT + 4221 68 9 2.2087 1.160819e+01 9.874357e+00 5.215997e+00 # D_CAO + 4222 68 10 2.2087 1.215421e+01 8.797617e+00 6.095167e+00 # D_CAM + 4223 68 11 2.2087 1.216355e+01 8.883785e+00 7.456816e+00 # D_CAP + 4224 68 10 2.2087 1.170359e+01 1.000267e+01 8.058614e+00 # D_CAM + 4225 68 9 2.2087 1.125221e+01 1.110873e+01 7.259785e+00 # D_CAO + 4226 68 12 2.2087 1.061634e+01 1.204798e+01 4.977202e+00 # D_CTT + 4227 69 8 2.2087 -5.279401e+00 1.088162e+01 8.384940e-01 # D_CAT + 4228 69 9 2.2087 -5.569727e+00 9.487059e+00 7.838803e-01 # D_CAO + 4229 69 10 2.2087 -6.655430e+00 8.918571e+00 1.488320e+00 # D_CAM + 4230 69 11 2.2087 -7.548754e+00 9.794243e+00 2.085278e+00 # D_CAP + 4231 69 10 2.2087 -7.276531e+00 1.133751e+01 2.009862e+00 # D_CAM + 4232 69 9 2.2087 -6.157622e+00 1.169351e+01 1.375832e+00 # D_CAO + 4233 69 12 2.2087 -3.968394e+00 1.144014e+01 9.485929e-02 # D_CTT + 4234 70 8 2.2087 9.144387e+00 7.208364e+00 1.078652e+01 # D_CAT + 4235 70 9 2.2087 8.546864e+00 7.462639e+00 9.442095e+00 # D_CAO + 4236 70 10 2.2087 7.637504e+00 6.391140e+00 8.999356e+00 # D_CAM + 4237 70 11 2.2087 7.569138e+00 5.134948e+00 9.558846e+00 # D_CAP + 4238 70 10 2.2087 8.335571e+00 4.941288e+00 1.076527e+01 # D_CAM + 4239 70 9 2.2087 9.083868e+00 5.949560e+00 1.144435e+01 # D_CAO + 4240 70 12 2.2087 9.924636e+00 8.298557e+00 1.137499e+01 # D_CTT + 4241 71 8 2.2087 5.288352e-01 -5.325402e+00 1.148594e+00 # D_CAT + 4242 71 9 2.2087 5.913617e-01 -6.593487e+00 5.209645e-01 # D_CAO + 4243 71 10 2.2087 1.496968e+00 -6.606447e+00 -6.030160e-01 # D_CAM + 4244 71 11 2.2087 2.235865e+00 -5.522218e+00 -8.712054e-01 # D_CAP + 4245 71 10 2.2087 2.237566e+00 -4.256036e+00 -1.520478e-01 # D_CAM + 4246 71 9 2.2087 1.326551e+00 -4.277789e+00 9.663041e-01 # D_CAO + 4247 71 12 2.2087 -5.194847e-01 -5.215410e+00 2.437921e+00 # D_CTT + 4248 72 8 2.2087 -1.111411e+01 -6.148325e+00 8.895764e+00 # D_CAT + 4249 72 9 2.2087 -1.059710e+01 -6.049123e+00 1.030310e+01 # D_CAO + 4250 72 10 2.2087 -1.103748e+01 -4.926729e+00 1.099811e+01 # D_CAM + 4251 72 11 2.2087 -1.183746e+01 -3.968209e+00 1.031976e+01 # D_CAP + 4252 72 10 2.2087 -1.209344e+01 -4.008480e+00 8.920625e+00 # D_CAM + 4253 72 9 2.2087 -1.171555e+01 -5.141375e+00 8.210451e+00 # D_CAO + 4254 72 12 2.2087 -1.066374e+01 -7.508040e+00 8.123600e+00 # D_CTT + 4255 73 8 2.2087 -9.142060e+00 -1.170685e+01 4.549897e+00 # D_CAT + 4256 73 9 2.2087 -8.462162e+00 -1.066957e+01 5.402676e+00 # D_CAO + 4257 73 10 2.2087 -7.220938e+00 -1.063004e+01 5.755666e+00 # D_CAM + 4258 73 11 2.2087 -6.344189e+00 -1.171942e+01 5.201067e+00 # D_CAP + 4259 73 10 2.2087 -6.983648e+00 -1.265445e+01 4.435332e+00 # D_CAM + 4260 73 9 2.2087 -8.256619e+00 -1.279580e+01 4.168279e+00 # D_CAO + 4261 73 12 2.2087 -1.058148e+01 -1.142496e+01 4.232227e+00 # D_CTT + 4262 74 8 2.2087 1.155624e+01 -7.664834e+00 -1.489353e+01 # D_CAT + 4263 74 9 2.2087 1.106015e+01 -6.437895e+00 -1.476566e+01 # D_CAO + 4264 74 10 2.2087 1.187967e+01 -5.275675e+00 -1.511215e+01 # D_CAM + 4265 74 11 2.2087 1.319130e+01 -5.472504e+00 -1.544308e+01 # D_CAP + 4266 74 10 2.2087 1.371256e+01 -6.732815e+00 -1.542445e+01 # D_CAM + 4267 74 9 2.2087 1.298060e+01 -7.916311e+00 -1.509905e+01 # D_CAO + 4268 74 12 2.2087 1.060925e+01 -8.865645e+00 -1.456146e+01 # D_CTT + 4269 75 8 2.2087 5.102037e-01 1.622176e+00 -1.399195e+01 # D_CAT + 4270 75 9 2.2087 4.718595e-02 9.062198e-01 -1.278764e+01 # D_CAO + 4271 75 10 2.2087 9.196263e-01 5.409435e-01 -1.186968e+01 # D_CAM + 4272 75 11 2.2087 2.371749e+00 8.248263e-01 -1.216023e+01 # D_CAP + 4273 75 10 2.2087 2.681713e+00 1.318353e+00 -1.335211e+01 # D_CAM + 4274 75 9 2.2087 1.800593e+00 1.807389e+00 -1.432050e+01 # D_CAO + 4275 75 12 2.2087 -6.409934e-01 2.014255e+00 -1.513374e+01 # D_CTT + 4276 76 8 2.2087 -1.445437e+01 -4.590994e+00 9.289676e+00 # D_CAT + 4277 76 9 2.2087 -1.460584e+01 -4.576104e+00 7.867738e+00 # D_CAO + 4278 76 10 2.2087 -1.494067e+01 -3.533663e+00 7.227308e+00 # D_CAM + 4279 76 11 2.2087 -1.517422e+01 -2.306502e+00 7.826354e+00 # D_CAP + 4280 76 10 2.2087 -1.500039e+01 -2.308506e+00 9.350831e+00 # D_CAM + 4281 76 9 2.2087 -1.466855e+01 -3.437038e+00 1.000205e+01 # D_CAO + 4282 76 12 2.2087 -1.411675e+01 -5.855063e+00 1.016002e+01 # D_CTT + 4283 77 8 2.2087 -1.376594e+00 1.286809e+01 -1.506130e+01 # D_CAT + 4284 77 9 2.2087 -2.647178e+00 1.337669e+01 -1.510283e+01 # D_CAO + 4285 77 10 2.2087 -3.802761e+00 1.243402e+01 -1.520939e+01 # D_CAM + 4286 77 11 2.2087 -3.640967e+00 1.102651e+01 -1.514931e+01 # D_CAP + 4287 77 10 2.2087 -2.276753e+00 1.057528e+01 -1.509276e+01 # D_CAM + 4288 77 9 2.2087 -1.229914e+00 1.137149e+01 -1.507980e+01 # D_CAO + 4289 77 12 2.2087 -2.180869e-01 1.376070e+01 -1.505689e+01 # D_CTT + 4290 78 8 2.2087 -1.451447e+01 -1.143524e+01 -1.241044e+00 # D_CAT + 4291 78 9 2.2087 -1.509938e+01 -1.011439e+01 -1.656011e+00 # D_CAO + 4292 78 10 2.2087 -1.511363e+01 -9.148229e+00 -6.146988e-01 # D_CAM + 4293 78 11 2.2087 -1.469988e+01 -9.462885e+00 6.907064e-01 # D_CAP + 4294 78 10 2.2087 -1.408676e+01 -1.079498e+01 1.021652e+00 # D_CAM + 4295 78 9 2.2087 -1.409653e+01 -1.182335e+01 -4.255921e-02 # D_CAO + 4296 78 12 2.2087 -1.444872e+01 -1.248395e+01 -2.412518e+00 # D_CTT + 4297 79 8 2.2087 1.506266e-01 -1.129829e+01 1.270568e+01 # D_CAT + 4298 79 9 2.2087 -8.013469e-01 -1.182204e+01 1.191081e+01 # D_CAO + 4299 79 10 2.2087 -1.560879e+00 -1.096108e+01 1.099951e+01 # D_CAM + 4300 79 11 2.2087 -1.066507e+00 -9.627328e+00 1.096990e+01 # D_CAP + 4301 79 10 2.2087 -1.917936e-01 -9.164697e+00 1.175984e+01 # D_CAM + 4302 79 9 2.2087 4.583412e-01 -1.005184e+01 1.263831e+01 # D_CAO + 4303 79 12 2.2087 8.934034e-01 -1.225468e+01 1.372423e+01 # D_CTT + 4304 80 8 2.2087 -9.559274e+00 1.291032e+01 -8.739875e+00 # D_CAT + 4305 80 9 2.2087 -8.349778e+00 1.277718e+01 -8.122281e+00 # D_CAO + 4306 80 10 2.2087 -7.240120e+00 1.207677e+01 -8.637668e+00 # D_CAM + 4307 80 11 2.2087 -7.440329e+00 1.154283e+01 -9.971075e+00 # D_CAP + 4308 80 10 2.2087 -8.501653e+00 1.166495e+01 -1.067505e+01 # D_CAM + 4309 80 9 2.2087 -9.675474e+00 1.237032e+01 -1.004842e+01 # D_CAO + 4310 80 12 2.2087 -1.073612e+01 1.356498e+01 -8.121812e+00 # D_CTT + 4311 81 8 2.2087 -1.075893e+01 1.385169e+01 1.011522e+01 # D_CAT + 4312 81 9 2.2087 -1.013962e+01 1.296713e+01 1.114153e+01 # D_CAO + 4313 81 10 2.2087 -1.074237e+01 1.166439e+01 1.120746e+01 # D_CAM + 4314 81 11 2.2087 -1.172662e+01 1.132054e+01 1.017270e+01 # D_CAP + 4315 81 10 2.2087 -1.205078e+01 1.217558e+01 9.167670e+00 # D_CAM + 4316 81 9 2.2087 -1.156507e+01 1.345388e+01 9.186553e+00 # D_CAO + 4317 81 12 2.2087 -1.018432e+01 1.527120e+01 1.006299e+01 # D_CTT + 4318 82 8 2.2087 -9.946386e+00 -3.825859e+00 2.487489e-01 # D_CAT + 4319 82 9 2.2087 -1.047169e+01 -2.419262e+00 1.898465e-01 # D_CAO + 4320 82 10 2.2087 -1.046303e+01 -1.738574e+00 -8.243700e-01 # D_CAM + 4321 82 11 2.2087 -9.724921e+00 -2.090417e+00 -2.035189e+00 # D_CAP + 4322 82 10 2.2087 -8.918100e+00 -3.369140e+00 -1.956527e+00 # D_CAM + 4323 82 9 2.2087 -9.070489e+00 -4.186247e+00 -8.909172e-01 # D_CAO + 4324 82 12 2.2087 -1.012687e+01 -4.724811e+00 1.360842e+00 # D_CTT + 4325 83 8 2.2087 -1.096803e+01 -9.358837e+00 -3.982528e+00 # D_CAT + 4326 83 9 2.2087 -9.801605e+00 -8.666708e+00 -3.742843e+00 # D_CAO + 4327 83 10 2.2087 -9.754794e+00 -7.763632e+00 -2.639220e+00 # D_CAM + 4328 83 11 2.2087 -1.091224e+01 -7.668721e+00 -1.795919e+00 # D_CAP + 4329 83 10 2.2087 -1.198930e+01 -8.479043e+00 -2.044204e+00 # D_CAM + 4330 83 9 2.2087 -1.198028e+01 -9.272261e+00 -3.175978e+00 # D_CAO + 4331 83 12 2.2087 -1.078230e+01 -1.023164e+01 -5.274908e+00 # D_CTT + 4332 84 8 2.2087 -1.452766e+01 1.404750e+01 8.660443e+00 # D_CAT + 4333 84 9 2.2087 -1.508037e+01 1.265830e+01 8.484259e+00 # D_CAO + 4334 84 10 2.2087 -1.497955e+01 1.165839e+01 9.520709e+00 # D_CAM + 4335 84 11 2.2087 -1.447013e+01 1.198283e+01 1.074597e+01 # D_CAP + 4336 84 10 2.2087 -1.382461e+01 1.324630e+01 1.098076e+01 # D_CAM + 4337 84 9 2.2087 -1.398451e+01 1.417712e+01 9.901025e+00 # D_CAO + 4338 84 12 2.2087 -1.471298e+01 1.499484e+01 7.617356e+00 # D_CTT + 4339 85 8 2.2087 -4.324693e+00 -1.495346e+01 1.001930e+01 # D_CAT + 4340 85 9 2.2087 -4.976001e+00 -1.508962e+01 1.119694e+01 # D_CAO + 4341 85 10 2.2087 -6.480788e+00 -1.510184e+01 1.103849e+01 # D_CAM + 4342 85 11 2.2087 -7.069537e+00 -1.513534e+01 9.762031e+00 # D_CAP + 4343 85 10 2.2087 -6.332980e+00 -1.513148e+01 8.617031e+00 # D_CAM + 4344 85 9 2.2087 -4.980143e+00 -1.496533e+01 8.727339e+00 # D_CAO + 4345 85 12 2.2087 -2.737092e+00 -1.493520e+01 1.009574e+01 # D_CTT + 4346 86 8 2.2087 -7.720608e+00 8.215834e+00 1.384557e+01 # D_CAT + 4347 86 9 2.2087 -7.960323e+00 8.990969e+00 1.502719e+01 # D_CAO + 4348 86 10 2.2087 -8.137470e+00 1.024519e+01 1.495323e+01 # D_CAM + 4349 86 11 2.2087 -8.204574e+00 1.096194e+01 1.368213e+01 # D_CAP + 4350 86 10 2.2087 -8.075871e+00 1.023989e+01 1.263619e+01 # D_CAM + 4351 86 9 2.2087 -7.884071e+00 8.841839e+00 1.269004e+01 # D_CAO + 4352 86 12 2.2087 -7.509104e+00 6.732247e+00 1.395357e+01 # D_CTT + 4353 87 8 2.2087 -5.665335e+00 -1.459034e+00 -1.311373e+01 # D_CAT + 4354 87 9 2.2087 -4.514214e+00 -1.961608e+00 -1.232224e+01 # D_CAO + 4355 87 10 2.2087 -3.201673e+00 -1.512472e+00 -1.287599e+01 # D_CAM + 4356 87 11 2.2087 -3.072328e+00 -7.029978e-01 -1.399833e+01 # D_CAP + 4357 87 10 2.2087 -4.364208e+00 -2.735310e-01 -1.473620e+01 # D_CAM + 4358 87 9 2.2087 -5.645748e+00 -6.725096e-01 -1.426725e+01 # D_CAO + 4359 87 12 2.2087 -6.972179e+00 -1.891864e+00 -1.241040e+01 # D_CTT + 4360 88 8 2.2087 -1.742823e+00 -9.889126e+00 -1.436830e+01 # D_CAT + 4361 88 9 2.2087 -2.326604e+00 -1.127075e+01 -1.437567e+01 # D_CAO + 4362 88 10 2.2087 -1.727006e+00 -1.234595e+01 -1.397656e+01 # D_CAM + 4363 88 11 2.2087 -4.520616e-01 -1.229808e+01 -1.304817e+01 # D_CAP + 4364 88 10 2.2087 1.304583e-01 -1.106727e+01 -1.280472e+01 # D_CAM + 4365 88 9 2.2087 -6.174149e-01 -9.919161e+00 -1.342399e+01 # D_CAO + 4366 88 12 2.2087 -2.408511e+00 -8.850806e+00 -1.488601e+01 # D_CTT + 4367 89 8 2.2087 -1.213770e+01 -1.087996e+01 1.501959e+01 # D_CAT + 4368 89 9 2.2087 -1.177560e+01 -9.518570e+00 1.513343e+01 # D_CAO + 4369 89 10 2.2087 -1.274976e+01 -8.613998e+00 1.506005e+01 # D_CAM + 4370 89 11 2.2087 -1.415279e+01 -8.835180e+00 1.497389e+01 # D_CAP + 4371 89 10 2.2087 -1.446866e+01 -1.030328e+01 1.511991e+01 # D_CAM + 4372 89 9 2.2087 -1.347736e+01 -1.123813e+01 1.508116e+01 # D_CAO + 4373 89 12 2.2087 -1.111939e+01 -1.194312e+01 1.505397e+01 # D_CTT + 4374 90 8 2.2087 1.876593e+00 -7.281444e+00 -1.396436e+01 # D_CAT + 4375 90 9 2.2087 1.815492e+00 -6.875037e+00 -1.240796e+01 # D_CAO + 4376 90 10 2.2087 1.067377e+00 -5.888492e+00 -1.203806e+01 # D_CAM + 4377 90 11 2.2087 3.135120e-01 -5.117979e+00 -1.297065e+01 # D_CAP + 4378 90 10 2.2087 3.139255e-01 -5.418746e+00 -1.432915e+01 # D_CAM + 4379 90 9 2.2087 1.050526e+00 -6.525934e+00 -1.470457e+01 # D_CAO + 4380 90 12 2.2087 2.659240e+00 -8.463498e+00 -1.435888e+01 # D_CTT + 4381 91 8 2.2087 -5.671039e+00 1.124634e+01 -4.041408e+00 # D_CAT + 4382 91 9 2.2087 -5.015115e+00 9.991413e+00 -4.140459e+00 # D_CAO + 4383 91 10 2.2087 -5.325183e+00 9.138689e+00 -5.198136e+00 # D_CAM + 4384 91 11 2.2087 -6.354861e+00 9.389137e+00 -5.972210e+00 # D_CAP + 4385 91 10 2.2087 -7.053706e+00 1.055199e+01 -5.997833e+00 # D_CAM + 4386 91 9 2.2087 -6.725311e+00 1.154215e+01 -4.886000e+00 # D_CAO + 4387 91 12 2.2087 -5.289853e+00 1.223942e+01 -3.018622e+00 # D_CTT + 4388 92 8 2.2087 1.434156e+01 -1.519087e+01 -4.943129e+00 # D_CAT + 4389 92 9 2.2087 1.294968e+01 -1.518227e+01 -5.249149e+00 # D_CAO + 4390 92 10 2.2087 1.260384e+01 -1.506931e+01 -6.564804e+00 # D_CAM + 4391 92 11 2.2087 1.349549e+01 -1.514933e+01 -7.693584e+00 # D_CAP + 4392 92 10 2.2087 1.484056e+01 -1.508400e+01 -7.330506e+00 # D_CAM + 4393 92 9 2.2087 1.530728e+01 -1.527068e+01 -6.093679e+00 # D_CAO + 4394 92 12 2.2087 1.486798e+01 -1.528305e+01 -3.610711e+00 # D_CTT + 4395 93 8 2.2087 -1.234038e+01 -9.598420e+00 1.181049e+01 # D_CAT + 4396 93 9 2.2087 -1.345114e+01 -1.037693e+01 1.138697e+01 # D_CAO + 4397 93 10 2.2087 -1.477544e+01 -9.934430e+00 1.167220e+01 # D_CAM + 4398 93 11 2.2087 -1.488494e+01 -8.667650e+00 1.222440e+01 # D_CAP + 4399 93 10 2.2087 -1.383395e+01 -7.939890e+00 1.267957e+01 # D_CAM + 4400 93 9 2.2087 -1.253096e+01 -8.289048e+00 1.220134e+01 # D_CAO + 4401 93 12 2.2087 -1.106482e+01 -1.005946e+01 1.125308e+01 # D_CTT + 4402 94 8 2.2087 1.306728e+01 -1.381385e+01 2.949192e+00 # D_CAT + 4403 94 9 2.2087 1.209140e+01 -1.287335e+01 3.237587e+00 # D_CAO + 4404 94 10 2.2087 1.075854e+01 -1.319432e+01 2.850118e+00 # D_CAM + 4405 94 11 2.2087 1.057916e+01 -1.431306e+01 2.016343e+00 # D_CAP + 4406 94 10 2.2087 1.153768e+01 -1.526854e+01 1.697026e+00 # D_CAM + 4407 94 9 2.2087 1.288535e+01 -1.486545e+01 2.167619e+00 # D_CAO + 4408 94 12 2.2087 1.462922e+01 -1.350469e+01 3.470942e+00 # D_CTT + 4409 95 8 2.2087 6.143900e+00 -1.164755e+01 -1.508897e+01 # D_CAT + 4410 95 9 2.2087 7.415621e+00 -1.143542e+01 -1.510229e+01 # D_CAO + 4411 95 10 2.2087 8.338716e+00 -1.260378e+01 -1.517862e+01 # D_CAM + 4412 95 11 2.2087 7.698660e+00 -1.380530e+01 -1.509331e+01 # D_CAP + 4413 95 10 2.2087 6.319772e+00 -1.399237e+01 -1.509144e+01 # D_CAM + 4414 95 9 2.2087 5.637999e+00 -1.281561e+01 -1.508196e+01 # D_CAO + 4415 95 12 2.2087 5.229457e+00 -1.027779e+01 -1.509445e+01 # D_CTT + 4416 96 8 2.2087 7.975188e+00 -6.084054e+00 6.017217e+00 # D_CAT + 4417 96 9 2.2087 7.995353e+00 -4.793237e+00 6.840993e+00 # D_CAO + 4418 96 10 2.2087 7.229047e+00 -3.771458e+00 6.458249e+00 # D_CAM + 4419 96 11 2.2087 6.447554e+00 -3.872727e+00 5.383162e+00 # D_CAP + 4420 96 10 2.2087 6.264213e+00 -5.146865e+00 4.530466e+00 # D_CAM + 4421 96 9 2.2087 7.047955e+00 -6.158491e+00 5.016303e+00 # D_CAO + 4422 96 12 2.2087 8.900173e+00 -7.148359e+00 6.426046e+00 # D_CTT + 4423 97 8 2.2087 1.157373e+01 -1.138033e+01 -4.461851e+00 # D_CAT + 4424 97 9 2.2087 1.167655e+01 -1.190880e+01 -5.721868e+00 # D_CAO + 4425 97 10 2.2087 1.107480e+01 -1.090830e+01 -6.700941e+00 # D_CAM + 4426 97 11 2.2087 1.045716e+01 -9.855508e+00 -6.454235e+00 # D_CAP + 4427 97 10 2.2087 1.051673e+01 -9.325578e+00 -5.066737e+00 # D_CAM + 4428 97 9 2.2087 1.109400e+01 -1.021453e+01 -4.157224e+00 # D_CAO + 4429 97 12 2.2087 1.217016e+01 -1.230798e+01 -3.327524e+00 # D_CTT + 4430 98 8 2.2087 1.094061e+01 -1.041293e+01 7.869164e+00 # D_CAT + 4431 98 9 2.2087 9.687267e+00 -1.086261e+01 7.233555e+00 # D_CAO + 4432 98 10 2.2087 9.818990e+00 -1.192215e+01 6.286321e+00 # D_CAM + 4433 98 11 2.2087 1.081702e+01 -1.261232e+01 6.028335e+00 # D_CAP + 4434 98 10 2.2087 1.223012e+01 -1.211120e+01 6.695482e+00 # D_CAM + 4435 98 9 2.2087 1.217343e+01 -1.112364e+01 7.593275e+00 # D_CAO + 4436 98 12 2.2087 1.100254e+01 -9.203311e+00 8.781820e+00 # D_CTT + 4437 99 8 2.2087 5.933417e+00 -1.269599e+01 -5.676694e+00 # D_CAT + 4438 99 9 2.2087 6.080468e+00 -1.219749e+01 -6.775340e+00 # D_CAO + 4439 99 10 2.2087 5.871271e+00 -1.074224e+01 -6.979322e+00 # D_CAM + 4440 99 11 2.2087 5.472799e+00 -9.927811e+00 -5.719824e+00 # D_CAP + 4441 99 10 2.2087 5.177450e+00 -1.067467e+01 -4.537848e+00 # D_CAM + 4442 99 9 2.2087 5.459003e+00 -1.212796e+01 -4.442623e+00 # D_CAO + 4443 99 12 2.2087 6.136126e+00 -1.426327e+01 -5.491184e+00 # D_CTT + 4444 100 8 2.2087 6.381943e-01 7.345014e+00 2.909981e-01 # D_CAT + 4445 100 9 2.2087 -6.410937e-01 6.709273e+00 4.256883e-01 # D_CAO + 4446 100 10 2.2087 -6.657454e-01 5.578416e+00 1.450323e+00 # D_CAM + 4447 100 11 2.2087 3.787367e-01 5.312596e+00 2.283217e+00 # D_CAP + 4448 100 10 2.2087 1.465208e+00 6.029458e+00 2.002590e+00 # D_CAM + 4449 100 9 2.2087 1.690080e+00 7.164882e+00 1.131123e+00 # D_CAO + 4450 100 12 2.2087 6.601853e-01 8.381092e+00 -7.064650e-01 # D_CTT + 4451 101 8 2.2087 3.672908e+00 9.341090e+00 -1.049933e+01 # D_CAT + 4452 101 9 2.2087 3.072565e+00 9.082475e+00 -1.178760e+01 # D_CAO + 4453 101 10 2.2087 2.967267e+00 7.600860e+00 -1.217579e+01 # D_CAM + 4454 101 11 2.2087 3.674791e+00 6.691368e+00 -1.124409e+01 # D_CAP + 4455 101 10 2.2087 4.357989e+00 7.031806e+00 -1.019329e+01 # D_CAM + 4456 101 9 2.2087 4.407098e+00 8.332612e+00 -9.799597e+00 # D_CAO + 4457 101 12 2.2087 3.747937e+00 1.080992e+01 -1.001127e+01 # D_CTT + 4458 102 8 2.2087 5.793451e+00 1.804479e+00 -1.151277e+01 # D_CAT + 4459 102 9 2.2087 6.741218e+00 1.190382e+00 -1.216190e+01 # D_CAO + 4460 102 10 2.2087 7.168032e+00 -2.714107e-01 -1.194035e+01 # D_CAM + 4461 102 11 2.2087 6.602184e+00 -8.377656e-01 -1.070788e+01 # D_CAP + 4462 102 10 2.2087 5.626549e+00 -1.142412e-01 -9.938505e+00 # D_CAM + 4463 102 9 2.2087 5.230460e+00 1.111896e+00 -1.042719e+01 # D_CAO + 4464 102 12 2.2087 5.393244e+00 3.074686e+00 -1.190535e+01 # D_CTT + 4465 103 8 2.2087 1.444265e+01 -6.072795e+00 1.163696e+01 # D_CAT + 4466 103 9 2.2087 1.405105e+01 -7.141898e+00 1.252115e+01 # D_CAO + 4467 103 10 2.2087 1.447536e+01 -6.930945e+00 1.390439e+01 # D_CAM + 4468 103 11 2.2087 1.511890e+01 -5.710398e+00 1.437437e+01 # D_CAP + 4469 103 10 2.2087 1.537026e+01 -4.649941e+00 1.336543e+01 # D_CAM + 4470 103 9 2.2087 1.504352e+01 -4.969080e+00 1.205788e+01 # D_CAO + 4471 103 12 2.2087 1.409713e+01 -6.226805e+00 1.025537e+01 # D_CTT + 4472 104 8 2.2087 -2.473098e+00 1.409213e+01 1.410772e+01 # D_CAT + 4473 104 9 2.2087 -1.159888e+00 1.435044e+01 1.453998e+01 # D_CAO + 4474 104 10 2.2087 -9.405950e-02 1.400461e+01 1.350283e+01 # D_CAM + 4475 104 11 2.2087 -3.712319e-01 1.325430e+01 1.233983e+01 # D_CAP + 4476 104 10 2.2087 -1.704019e+00 1.283277e+01 1.209324e+01 # D_CAM + 4477 104 9 2.2087 -2.832230e+00 1.325048e+01 1.306035e+01 # D_CAO + 4478 104 12 2.2087 -3.546119e+00 1.445362e+01 1.524727e+01 # D_CTT + 4479 105 8 2.2087 -1.341667e+01 9.621813e-01 7.959273e+00 # D_CAT + 4480 105 9 2.2087 -1.274925e+01 -2.188973e-01 7.627819e+00 # D_CAO + 4481 105 10 2.2087 -1.328301e+01 -8.808230e-01 6.305245e+00 # D_CAM + 4482 105 11 2.2087 -1.423989e+01 -2.112845e-01 5.589500e+00 # D_CAP + 4483 105 10 2.2087 -1.479597e+01 1.156978e+00 6.088747e+00 # D_CAM + 4484 105 9 2.2087 -1.431277e+01 1.595188e+00 7.252252e+00 # D_CAO + 4485 105 12 2.2087 -1.287127e+01 1.597234e+00 9.273751e+00 # D_CTT + 4486 106 8 2.2087 -1.089910e+01 -1.505941e+01 -2.194359e+00 # D_CAT + 4487 106 9 2.2087 -9.549635e+00 -1.536556e+01 -2.212174e+00 # D_CAO + 4488 106 10 2.2087 -8.708293e+00 -1.538514e+01 -1.185993e+00 # D_CAM + 4489 106 11 2.2087 -9.328061e+00 -1.531380e+01 1.303998e-01 # D_CAP + 4490 106 10 2.2087 -1.080574e+01 -1.514078e+01 2.003949e-01 # D_CAM + 4491 106 9 2.2087 -1.150721e+01 -1.502524e+01 -9.341929e-01 # D_CAO + 4492 106 12 2.2087 -1.169292e+01 -1.499414e+01 -3.401149e+00 # D_CTT + 4493 107 8 2.2087 1.487248e+01 -8.633459e+00 3.789133e+00 # D_CAT + 4494 107 9 2.2087 1.447192e+01 -9.613452e+00 2.908679e+00 # D_CAO + 4495 107 10 2.2087 1.466720e+01 -9.357767e+00 1.509384e+00 # D_CAM + 4496 107 11 2.2087 1.513904e+01 -8.167698e+00 1.146399e+00 # D_CAP + 4497 107 10 2.2087 1.555008e+01 -7.124560e+00 2.149379e+00 # D_CAM + 4498 107 9 2.2087 1.525809e+01 -7.471081e+00 3.390970e+00 # D_CAO + 4499 107 12 2.2087 1.470026e+01 -8.950552e+00 5.295909e+00 # D_CTT + 4500 108 8 2.2087 7.108909e+00 -1.149067e+00 1.435667e+01 # D_CAT + 4501 108 9 2.2087 5.799517e+00 -8.222683e-01 1.374515e+01 # D_CAO + 4502 108 10 2.2087 5.427741e+00 4.807344e-01 1.380221e+01 # D_CAM + 4503 108 11 2.2087 6.146022e+00 1.441102e+00 1.441086e+01 # D_CAP + 4504 108 10 2.2087 7.403457e+00 1.153399e+00 1.498786e+01 # D_CAM + 4505 108 9 2.2087 7.751264e+00 -2.799801e-01 1.495968e+01 # D_CAO + 4506 108 12 2.2087 7.567885e+00 -2.591973e+00 1.422282e+01 # D_CTT + 4507 109 8 2.2087 -5.035773e+00 -8.676369e+00 -5.201293e+00 # D_CAT + 4508 109 9 2.2087 -5.436960e+00 -9.487131e+00 -6.127424e+00 # D_CAO + 4509 109 10 2.2087 -4.718719e+00 -9.633905e+00 -7.396903e+00 # D_CAM + 4510 109 11 2.2087 -3.589209e+00 -8.946432e+00 -7.562025e+00 # D_CAP + 4511 109 10 2.2087 -3.177317e+00 -8.004219e+00 -6.525846e+00 # D_CAM + 4512 109 9 2.2087 -3.924691e+00 -7.899596e+00 -5.295592e+00 # D_CAO + 4513 109 12 2.2087 -5.869374e+00 -8.593666e+00 -3.872276e+00 # D_CTT + 4514 110 8 2.2087 7.251410e-01 -1.310138e+01 9.947292e+00 # D_CAT + 4515 110 9 2.2087 -9.364451e-02 -1.245610e+01 9.135524e+00 # D_CAO + 4516 110 10 2.2087 1.515286e-01 -1.097863e+01 8.983142e+00 # D_CAM + 4517 110 11 2.2087 1.047190e+00 -1.034649e+01 9.756100e+00 # D_CAP + 4518 110 10 2.2087 1.931373e+00 -1.117169e+01 1.052269e+01 # D_CAM + 4519 110 9 2.2087 1.806766e+00 -1.253585e+01 1.073750e+01 # D_CAO + 4520 110 12 2.2087 6.099006e-01 -1.470011e+01 1.009658e+01 # D_CTT + 4521 111 8 2.2087 -1.284529e+01 -8.632408e-01 -9.126159e+00 # D_CAT + 4522 111 9 2.2087 -1.282976e+01 -3.940715e-01 -7.655599e+00 # D_CAO + 4523 111 10 2.2087 -1.343218e+01 -1.053449e+00 -6.593966e+00 # D_CAM + 4524 111 11 2.2087 -1.398299e+01 -2.273113e+00 -6.940106e+00 # D_CAP + 4525 111 10 2.2087 -1.414241e+01 -2.759316e+00 -8.129482e+00 # D_CAM + 4526 111 9 2.2087 -1.358409e+01 -2.104318e+00 -9.225051e+00 # D_CAO + 4527 111 12 2.2087 -1.226003e+01 -7.148180e-02 -1.015654e+01 # D_CTT + 4528 112 8 2.2087 3.671742e+00 -1.295690e+01 1.854950e+00 # D_CAT + 4529 112 9 2.2087 3.008889e+00 -1.261387e+01 5.883441e-01 # D_CAO + 4530 112 10 2.2087 3.873634e+00 -1.221880e+01 -5.303230e-01 # D_CAM + 4531 112 11 2.2087 5.204925e+00 -1.218862e+01 -3.170346e-01 # D_CAP + 4532 112 10 2.2087 5.857588e+00 -1.261322e+01 9.478072e-01 # D_CAM + 4533 112 9 2.2087 5.151723e+00 -1.277773e+01 2.010295e+00 # D_CAO + 4534 112 12 2.2087 2.849771e+00 -1.331113e+01 3.054461e+00 # D_CTT + 4535 113 8 2.2087 2.634569e+00 -3.758960e+00 1.057964e+01 # D_CAT + 4536 113 9 2.2087 3.405764e+00 -2.591148e+00 1.042444e+01 # D_CAO + 4537 113 10 2.2087 3.151387e+00 -1.463799e+00 1.121714e+01 # D_CAM + 4538 113 11 2.2087 2.163939e+00 -1.513094e+00 1.220202e+01 # D_CAP + 4539 113 10 2.2087 1.574405e+00 -2.695255e+00 1.250744e+01 # D_CAM + 4540 113 9 2.2087 1.797725e+00 -3.941384e+00 1.165873e+01 # D_CAO + 4541 113 12 2.2087 2.949546e+00 -4.936013e+00 9.828874e+00 # D_CTT + 4542 114 8 2.2087 1.486580e+01 7.762054e+00 -6.878052e+00 # D_CAT + 4543 114 9 2.2087 1.481462e+01 9.009460e+00 -7.537481e+00 # D_CAO + 4544 114 10 2.2087 1.497335e+01 9.119850e+00 -8.915794e+00 # D_CAM + 4545 114 11 2.2087 1.512341e+01 7.878461e+00 -9.636201e+00 # D_CAP + 4546 114 10 2.2087 1.509160e+01 6.733595e+00 -9.067900e+00 # D_CAM + 4547 114 9 2.2087 1.489641e+01 6.662272e+00 -7.665194e+00 # D_CAO + 4548 114 12 2.2087 1.472604e+01 7.596990e+00 -5.399200e+00 # D_CTT + 4549 115 8 2.2087 8.865594e+00 3.311298e-01 8.697532e+00 # D_CAT + 4550 115 9 2.2087 9.405823e+00 -8.725399e-01 8.920947e+00 # D_CAO + 4551 115 10 2.2087 1.042555e+01 -1.178576e+00 9.953076e+00 # D_CAM + 4552 115 11 2.2087 1.091833e+01 3.868139e-03 1.074107e+01 # D_CAP + 4553 115 10 2.2087 1.037595e+01 1.291714e+00 1.051774e+01 # D_CAM + 4554 115 9 2.2087 9.449439e+00 1.405843e+00 9.487594e+00 # D_CAO + 4555 115 12 2.2087 7.912800e+00 6.181091e-01 7.691531e+00 # D_CTT + 4556 116 8 2.2087 -8.718443e+00 2.606268e+00 4.510749e+00 # D_CAT + 4557 116 9 2.2087 -9.746131e+00 3.577796e+00 4.443714e+00 # D_CAO + 4558 116 10 2.2087 -1.114356e+01 3.159310e+00 4.657946e+00 # D_CAM + 4559 116 11 2.2087 -1.141046e+01 1.853080e+00 4.878253e+00 # D_CAP + 4560 116 10 2.2087 -1.042736e+01 9.423004e-01 4.840130e+00 # D_CAM + 4561 116 9 2.2087 -9.151802e+00 1.285890e+00 4.801135e+00 # D_CAO + 4562 116 12 2.2087 -7.390754e+00 3.090414e+00 4.382105e+00 # D_CTT + 4563 117 8 2.2087 9.849334e+00 7.534938e+00 3.796648e+00 # D_CAT + 4564 117 9 2.2087 1.036847e+01 6.402461e+00 4.476906e+00 # D_CAO + 4565 117 10 2.2087 1.056497e+01 6.424129e+00 5.805236e+00 # D_CAM + 4566 117 11 2.2087 1.000908e+01 7.433135e+00 6.573590e+00 # D_CAP + 4567 117 10 2.2087 9.587811e+00 8.629861e+00 5.980570e+00 # D_CAM + 4568 117 9 2.2087 9.352046e+00 8.615617e+00 4.552561e+00 # D_CAO + 4569 117 12 2.2087 9.688381e+00 7.506019e+00 2.313775e+00 # D_CTT + 4570 118 8 2.2087 -1.443102e+01 3.246090e+00 1.798281e+00 # D_CAT + 4571 118 9 2.2087 -1.530617e+01 4.451331e+00 1.431326e+00 # D_CAO + 4572 118 10 2.2087 -1.470637e+01 5.583102e+00 1.324702e+00 # D_CAM + 4573 118 11 2.2087 -1.328500e+01 5.786983e+00 1.675799e+00 # D_CAP + 4574 118 10 2.2087 -1.246017e+01 4.687568e+00 2.039976e+00 # D_CAM + 4575 118 9 2.2087 -1.309744e+01 3.366291e+00 2.179668e+00 # D_CAO + 4576 118 12 2.2087 -1.497653e+01 1.821311e+00 2.013648e+00 # D_CTT + 4577 119 8 2.2087 -1.110830e+01 -1.424299e+01 6.720171e+00 # D_CAT + 4578 119 9 2.2087 -1.190191e+01 -1.438868e+01 5.665004e+00 # D_CAO + 4579 119 10 2.2087 -1.144705e+01 -1.482113e+01 4.491411e+00 # D_CAM + 4580 119 11 2.2087 -1.021378e+01 -1.528059e+01 4.321840e+00 # D_CAP + 4581 119 10 2.2087 -9.203826e+00 -1.519740e+01 5.615545e+00 # D_CAM + 4582 119 9 2.2087 -9.891110e+00 -1.465405e+01 6.654881e+00 # D_CAO + 4583 119 12 2.2087 -1.169314e+01 -1.374293e+01 7.998694e+00 # D_CTT + 4584 120 8 2.2087 1.836862e+00 2.859113e+00 6.962165e+00 # D_CAT + 4585 120 9 2.2087 1.301733e+00 3.868785e+00 7.820886e+00 # D_CAO + 4586 120 10 2.2087 2.859575e-01 3.529678e+00 8.626364e+00 # D_CAM + 4587 120 11 2.2087 -3.210950e-01 2.304372e+00 8.553599e+00 # D_CAP + 4588 120 10 2.2087 2.196124e-01 1.352953e+00 7.785201e+00 # D_CAM + 4589 120 9 2.2087 1.398543e+00 1.562171e+00 7.111769e+00 # D_CAO + 4590 120 12 2.2087 3.150945e+00 3.133021e+00 6.117003e+00 # D_CTT + 4591 121 8 2.2087 -2.822830e+00 -5.138908e+00 -1.784139e+00 # D_CAT + 4592 121 9 2.2087 -2.750872e+00 -4.376967e+00 -2.918361e+00 # D_CAO + 4593 121 10 2.2087 -3.306669e+00 -3.026669e+00 -2.844646e+00 # D_CAM + 4594 121 11 2.2087 -3.679335e+00 -2.589766e+00 -1.562625e+00 # D_CAP + 4595 121 10 2.2087 -3.811829e+00 -3.393866e+00 -5.225712e-01 # D_CAM + 4596 121 9 2.2087 -3.185574e+00 -4.650055e+00 -5.507353e-01 # D_CAO + 4597 121 12 2.2087 -2.189086e+00 -6.615741e+00 -1.785780e+00 # D_CTT + 4598 122 8 2.2087 1.357191e+01 2.694519e+00 -7.918814e+00 # D_CAT + 4599 122 9 2.2087 1.276696e+01 3.401714e+00 -7.002048e+00 # D_CAO + 4600 122 10 2.2087 1.131267e+01 3.313587e+00 -7.054761e+00 # D_CAM + 4601 122 11 2.2087 1.074454e+01 2.520629e+00 -8.018733e+00 # D_CAP + 4602 122 10 2.2087 1.144463e+01 1.747826e+00 -8.846745e+00 # D_CAM + 4603 122 9 2.2087 1.289860e+01 1.945721e+00 -8.912330e+00 # D_CAO + 4604 122 12 2.2087 1.508227e+01 2.789343e+00 -7.804868e+00 # D_CTT + 4605 123 8 2.2087 3.784709e+00 7.804717e+00 -4.701779e+00 # D_CAT + 4606 123 9 2.2087 2.556760e+00 7.460919e+00 -4.041001e+00 # D_CAO + 4607 123 10 2.2087 1.441274e+00 7.747551e+00 -4.733772e+00 # D_CAM + 4608 123 11 2.2087 1.272299e+00 8.370205e+00 -6.021070e+00 # D_CAP + 4609 123 10 2.2087 2.685029e+00 8.772156e+00 -6.596105e+00 # D_CAM + 4610 123 9 2.2087 3.806196e+00 8.417628e+00 -5.819117e+00 # D_CAO + 4611 123 12 2.2087 5.123477e+00 7.555903e+00 -3.942407e+00 # D_CTT + 4612 124 8 2.2087 8.034861e+00 6.367825e+00 -1.306581e+01 # D_CAT + 4613 124 9 2.2087 6.705429e+00 6.687047e+00 -1.296611e+01 # D_CAO + 4614 124 10 2.2087 6.287629e+00 8.023259e+00 -1.302539e+01 # D_CAM + 4615 124 11 2.2087 7.330229e+00 9.076196e+00 -1.314635e+01 # D_CAP + 4616 124 10 2.2087 8.558697e+00 8.705747e+00 -1.322607e+01 # D_CAM + 4617 124 9 2.2087 9.031726e+00 7.272258e+00 -1.331223e+01 # D_CAO + 4618 124 12 2.2087 8.557703e+00 4.876338e+00 -1.301600e+01 # D_CTT + 4619 125 8 2.2087 -2.553250e+00 9.810311e+00 8.408797e+00 # D_CAT + 4620 125 9 2.2087 -1.446734e+00 1.055168e+01 8.346345e+00 # D_CAO + 4621 125 10 2.2087 -4.806220e-01 1.029770e+01 7.404267e+00 # D_CAM + 4622 125 11 2.2087 -6.267014e-01 9.267484e+00 6.519317e+00 # D_CAP + 4623 125 10 2.2087 -1.716988e+00 8.455129e+00 6.698565e+00 # D_CAM + 4624 125 9 2.2087 -2.659789e+00 8.784481e+00 7.554922e+00 # D_CAO + 4625 125 12 2.2087 -3.561254e+00 1.007752e+01 9.471640e+00 # D_CTT + 4626 126 8 2.2087 1.448194e+01 3.011002e+00 2.435980e+00 # D_CAT + 4627 126 9 2.2087 1.506976e+01 3.362920e+00 3.690291e+00 # D_CAO + 4628 126 10 2.2087 1.453057e+01 4.541851e+00 4.214367e+00 # D_CAM + 4629 126 11 2.2087 1.359575e+01 5.178292e+00 3.475571e+00 # D_CAP + 4630 126 10 2.2087 1.304736e+01 4.829296e+00 2.298273e+00 # D_CAM + 4631 126 9 2.2087 1.353868e+01 3.579671e+00 1.787813e+00 # D_CAO + 4632 126 12 2.2087 1.496008e+01 1.510294e+00 1.865008e+00 # D_CTT + 4633 127 8 2.2087 -1.379138e+01 1.518048e+01 -5.210721e+00 # D_CAT + 4634 127 9 2.2087 -1.237912e+01 1.516317e+01 -4.812548e+00 # D_CAO + 4635 127 10 2.2087 -1.219118e+01 1.533476e+01 -3.382872e+00 # D_CAM + 4636 127 11 2.2087 -1.315612e+01 1.526436e+01 -2.522905e+00 # D_CAP + 4637 127 10 2.2087 -1.462061e+01 1.518982e+01 -2.998294e+00 # D_CAM + 4638 127 9 2.2087 -1.481499e+01 1.514915e+01 -4.443755e+00 # D_CAO + 4639 127 12 2.2087 -1.397402e+01 1.503423e+01 -6.703498e+00 # D_CTT + 4640 128 8 2.2087 -1.455968e+00 8.317551e+00 3.000007e+00 # D_CAT + 4641 128 9 2.2087 -2.875650e+00 8.561072e+00 2.671967e+00 # D_CAO + 4642 128 10 2.2087 -3.742264e+00 7.419131e+00 2.928091e+00 # D_CAM + 4643 128 11 2.2087 -3.162533e+00 6.399130e+00 3.553111e+00 # D_CAP + 4644 128 10 2.2087 -1.876633e+00 6.186334e+00 3.916663e+00 # D_CAM + 4645 128 9 2.2087 -9.317842e-01 7.299213e+00 3.604420e+00 # D_CAO + 4646 128 12 2.2087 -4.400819e-01 9.511870e+00 2.612533e+00 # D_CTT + 4647 129 8 2.2087 -1.497037e+01 1.150441e+01 -1.432451e+00 # D_CAT + 4648 129 9 2.2087 -1.469110e+01 1.248073e+01 -5.265969e-01 # D_CAO + 4649 129 10 2.2087 -1.472596e+01 1.213352e+01 7.653421e-01 # D_CAM + 4650 129 11 2.2087 -1.490148e+01 1.075967e+01 1.217935e+00 # D_CAP + 4651 129 10 2.2087 -1.511193e+01 9.868109e+00 1.956675e-01 # D_CAM + 4652 129 9 2.2087 -1.524091e+01 1.019187e+01 -1.146381e+00 # D_CAO + 4653 129 12 2.2087 -1.500458e+01 1.192110e+01 -3.006679e+00 # D_CTT + 4654 130 8 2.2087 7.171473e+00 4.271122e+00 2.141556e+00 # D_CAT + 4655 130 9 2.2087 6.629622e+00 2.925431e+00 1.767249e+00 # D_CAO + 4656 130 10 2.2087 6.589474e+00 1.862534e+00 2.615437e+00 # D_CAM + 4657 130 11 2.2087 7.177376e+00 2.095505e+00 3.839733e+00 # D_CAP + 4658 130 10 2.2087 7.839187e+00 3.242488e+00 4.235856e+00 # D_CAM + 4659 130 9 2.2087 7.803092e+00 4.339374e+00 3.343562e+00 # D_CAO + 4660 130 12 2.2087 6.984709e+00 5.379554e+00 1.074829e+00 # D_CTT + 4661 131 8 2.2087 -5.428095e+00 1.138428e+01 7.443760e+00 # D_CAT + 4662 131 9 2.2087 -4.114357e+00 1.182615e+01 7.234689e+00 # D_CAO + 4663 131 10 2.2087 -3.220348e+00 1.126506e+01 6.284220e+00 # D_CAM + 4664 131 11 2.2087 -3.647468e+00 1.005340e+01 5.575124e+00 # D_CAP + 4665 131 10 2.2087 -5.110131e+00 9.665495e+00 5.778208e+00 # D_CAM + 4666 131 9 2.2087 -5.760518e+00 1.029278e+01 6.634021e+00 # D_CAO + 4667 131 12 2.2087 -6.240340e+00 1.205525e+01 8.426049e+00 # D_CTT + 4668 132 8 2.2087 1.086827e+01 4.336904e+00 -1.083313e+01 # D_CAT + 4669 132 9 2.2087 9.925502e+00 4.896980e+00 -9.921344e+00 # D_CAO + 4670 132 10 2.2087 8.631730e+00 4.265699e+00 -9.573937e+00 # D_CAM + 4671 132 11 2.2087 8.366183e+00 3.017882e+00 -1.012984e+01 # D_CAP + 4672 132 10 2.2087 9.302790e+00 2.488057e+00 -1.099245e+01 # D_CAM + 4673 132 9 2.2087 1.060593e+01 3.100180e+00 -1.125968e+01 # D_CAO + 4674 132 12 2.2087 1.209106e+01 4.945755e+00 -1.113454e+01 # D_CTT + 4675 133 8 2.2087 -9.156310e+00 6.172088e+00 -5.680929e+00 # D_CAT + 4676 133 9 2.2087 -7.832508e+00 5.802417e+00 -5.937726e+00 # D_CAO + 4677 133 10 2.2087 -7.595435e+00 4.450191e+00 -6.234004e+00 # D_CAM + 4678 133 11 2.2087 -8.583600e+00 3.528941e+00 -6.359531e+00 # D_CAP + 4679 133 10 2.2087 -9.880497e+00 3.839619e+00 -6.190077e+00 # D_CAM + 4680 133 9 2.2087 -1.024929e+01 5.232399e+00 -5.816588e+00 # D_CAO + 4681 133 12 2.2087 -9.476120e+00 7.684231e+00 -5.350605e+00 # D_CTT + 4682 134 8 2.2087 5.612633e+00 -2.936998e+00 -5.642315e+00 # D_CAT + 4683 134 9 2.2087 4.364643e+00 -3.559364e+00 -5.342989e+00 # D_CAO + 4684 134 10 2.2087 4.041833e+00 -3.791120e+00 -4.001054e+00 # D_CAM + 4685 134 11 2.2087 4.915013e+00 -3.312394e+00 -3.049850e+00 # D_CAP + 4686 134 10 2.2087 6.018705e+00 -2.709127e+00 -3.340965e+00 # D_CAM + 4687 134 9 2.2087 6.494590e+00 -2.559288e+00 -4.634251e+00 # D_CAO + 4688 134 12 2.2087 6.043548e+00 -2.804933e+00 -7.086913e+00 # D_CTT + 4689 135 8 2.2087 -1.889148e-01 -1.106552e+01 -1.041076e-01 # D_CAT + 4690 135 9 2.2087 9.859514e-01 -1.044220e+01 -5.507760e-01 # D_CAO + 4691 135 10 2.2087 1.326152e+00 -1.050529e+01 -2.025760e+00 # D_CAM + 4692 135 11 2.2087 5.293989e-01 -1.116660e+01 -2.823239e+00 # D_CAP + 4693 135 10 2.2087 -5.815368e-01 -1.192983e+01 -2.300616e+00 # D_CAM + 4694 135 9 2.2087 -9.221111e-01 -1.178387e+01 -9.570643e-01 # D_CAO + 4695 135 12 2.2087 -5.789980e-01 -1.100686e+01 1.341122e+00 # D_CTT + 4696 136 8 2.2087 8.654949e+00 -1.176522e+01 -4.531542e+00 # D_CAT + 4697 136 9 2.2087 8.969215e+00 -1.315839e+01 -4.306893e+00 # D_CAO + 4698 136 10 2.2087 9.260683e+00 -1.389367e+01 -5.549506e+00 # D_CAM + 4699 136 11 2.2087 9.131610e+00 -1.334429e+01 -6.758498e+00 # D_CAP + 4700 136 10 2.2087 8.773473e+00 -1.199325e+01 -6.988073e+00 # D_CAM + 4701 136 9 2.2087 8.533939e+00 -1.121324e+01 -5.798416e+00 # D_CAO + 4702 136 12 2.2087 8.316890e+00 -1.091796e+01 -3.279662e+00 # D_CTT + 4703 137 8 2.2087 7.385244e+00 5.971645e+00 1.359537e+01 # D_CAT + 4704 137 9 2.2087 6.512020e+00 5.635375e+00 1.260056e+01 # D_CAO + 4705 137 10 2.2087 6.154560e+00 6.624071e+00 1.161554e+01 # D_CAM + 4706 137 11 2.2087 6.669702e+00 7.972656e+00 1.186061e+01 # D_CAP + 4707 137 10 2.2087 7.411141e+00 8.259551e+00 1.286232e+01 # D_CAM + 4708 137 9 2.2087 7.762719e+00 7.378174e+00 1.375836e+01 # D_CAO + 4709 137 12 2.2087 7.730624e+00 4.972233e+00 1.451658e+01 # D_CTT + 4710 138 8 2.2087 5.721255e+00 7.246903e+00 3.950953e+00 # D_CAT + 4711 138 9 2.2087 5.075680e+00 6.486992e+00 3.071307e+00 # D_CAO + 4712 138 10 2.2087 5.061697e+00 5.081331e+00 3.308521e+00 # D_CAM + 4713 138 11 2.2087 5.572752e+00 4.554949e+00 4.522364e+00 # D_CAP + 4714 138 10 2.2087 5.968248e+00 5.429989e+00 5.398674e+00 # D_CAM + 4715 138 9 2.2087 6.242966e+00 6.743642e+00 5.172693e+00 # D_CAO + 4716 138 12 2.2087 5.715984e+00 8.930643e+00 3.712932e+00 # D_CTT + 4717 139 8 2.2087 -1.371561e+01 5.509512e+00 -1.332063e+01 # D_CAT + 4718 139 9 2.2087 -1.435683e+01 6.437268e+00 -1.424217e+01 # D_CAO + 4719 139 10 2.2087 -1.349599e+01 7.482195e+00 -1.465129e+01 # D_CAM + 4720 139 11 2.2087 -1.223447e+01 7.497502e+00 -1.437586e+01 # D_CAP + 4721 139 10 2.2087 -1.162104e+01 6.400226e+00 -1.360298e+01 # D_CAM + 4722 139 9 2.2087 -1.239506e+01 5.535727e+00 -1.288838e+01 # D_CAO + 4723 139 12 2.2087 -1.453912e+01 4.257275e+00 -1.279708e+01 # D_CTT + 4724 140 8 2.2087 4.194727e+00 8.992209e+00 7.227950e+00 # D_CAT + 4725 140 9 2.2087 4.268555e+00 7.714506e+00 6.831995e+00 # D_CAO + 4726 140 10 2.2087 3.632661e+00 7.305916e+00 5.544211e+00 # D_CAM + 4727 140 11 2.2087 2.868572e+00 8.138759e+00 4.830676e+00 # D_CAP + 4728 140 10 2.2087 2.738969e+00 9.621199e+00 5.303315e+00 # D_CAM + 4729 140 9 2.2087 3.474988e+00 9.869055e+00 6.551961e+00 # D_CAO + 4730 140 12 2.2087 4.732570e+00 9.392983e+00 8.492130e+00 # D_CTT + 4731 141 8 2.2087 1.369572e+01 -2.571750e+00 1.371029e+01 # D_CAT + 4732 141 9 2.2087 1.285191e+01 -3.638892e+00 1.395313e+01 # D_CAO + 4733 141 10 2.2087 1.223637e+01 -4.314671e+00 1.294758e+01 # D_CAM + 4734 141 11 2.2087 1.228227e+01 -3.750611e+00 1.168597e+01 # D_CAP + 4735 141 10 2.2087 1.308212e+01 -2.814555e+00 1.132234e+01 # D_CAM + 4736 141 9 2.2087 1.376189e+01 -2.104520e+00 1.235128e+01 # D_CAO + 4737 141 12 2.2087 1.434959e+01 -1.804351e+00 1.486880e+01 # D_CTT + 4738 142 8 2.2087 -3.363836e+00 -1.018560e+01 -2.089283e+00 # D_CAT + 4739 142 9 2.2087 -2.421338e+00 -9.571767e+00 -1.491410e+00 # D_CAO + 4740 142 10 2.2087 -1.275222e+00 -9.307374e+00 -2.410341e+00 # D_CAM + 4741 142 11 2.2087 -1.339075e+00 -9.396933e+00 -3.836033e+00 # D_CAP + 4742 142 10 2.2087 -2.545986e+00 -9.965583e+00 -4.211266e+00 # D_CAM + 4743 142 9 2.2087 -3.512314e+00 -1.033206e+01 -3.385042e+00 # D_CAO + 4744 142 12 2.2087 -4.435800e+00 -1.072607e+01 -1.104453e+00 # D_CTT + 4745 143 8 2.2087 -3.321035e+00 -1.622296e+00 3.447961e+00 # D_CAT + 4746 143 9 2.2087 -3.722448e+00 -4.398940e-01 4.220161e+00 # D_CAO + 4747 143 10 2.2087 -5.001521e+00 -4.675789e-01 4.848072e+00 # D_CAM + 4748 143 11 2.2087 -5.783987e+00 -1.659714e+00 4.548500e+00 # D_CAP + 4749 143 10 2.2087 -5.259482e+00 -2.786312e+00 3.917709e+00 # D_CAM + 4750 143 9 2.2087 -3.994555e+00 -2.650205e+00 3.399896e+00 # D_CAO + 4751 143 12 2.2087 -1.841866e+00 -1.541415e+00 2.829371e+00 # D_CTT + 4752 144 8 2.2087 -1.324022e+01 1.572715e+00 1.347292e+01 # D_CAT + 4753 144 9 2.2087 -1.192911e+01 1.119183e+00 1.378540e+01 # D_CAO + 4754 144 10 2.2087 -1.173386e+01 2.239006e-02 1.468217e+01 # D_CAM + 4755 144 11 2.2087 -1.284196e+01 -7.324285e-01 1.519341e+01 # D_CAP + 4756 144 10 2.2087 -1.414386e+01 -3.180576e-01 1.480034e+01 # D_CAM + 4757 144 9 2.2087 -1.433206e+01 8.186312e-01 1.399386e+01 # D_CAO + 4758 144 12 2.2087 -1.342711e+01 2.671487e+00 1.246950e+01 # D_CTT + 4759 145 8 2.2087 2.703347e+00 -1.391397e+01 -9.278908e+00 # D_CAT + 4760 145 9 2.2087 1.661771e+00 -1.466395e+01 -9.904779e+00 # D_CAO + 4761 145 10 2.2087 4.518434e-01 -1.392720e+01 -1.028030e+01 # D_CAM + 4762 145 11 2.2087 4.236158e-01 -1.265597e+01 -1.026193e+01 # D_CAP + 4763 145 10 2.2087 1.520796e+00 -1.181526e+01 -9.739997e+00 # D_CAM + 4764 145 9 2.2087 2.646388e+00 -1.257184e+01 -9.303669e+00 # D_CAO + 4765 145 12 2.2087 3.902905e+00 -1.465900e+01 -8.795257e+00 # D_CTT + 4766 146 8 2.2087 -1.504927e+01 -1.357805e+01 4.159128e+00 # D_CAT + 4767 146 9 2.2087 -1.522255e+01 -1.476046e+01 4.834330e+00 # D_CAO + 4768 146 10 2.2087 -1.528004e+01 -1.463431e+01 6.334143e+00 # D_CAM + 4769 146 11 2.2087 -1.520550e+01 -1.332547e+01 6.859611e+00 # D_CAP + 4770 146 10 2.2087 -1.508844e+01 -1.228010e+01 6.156366e+00 # D_CAM + 4771 146 9 2.2087 -1.504173e+01 -1.235680e+01 4.785493e+00 # D_CAO + 4772 146 12 2.2087 -1.496733e+01 -1.380233e+01 2.591420e+00 # D_CTT + 4773 147 8 2.2087 -1.496737e+01 -6.999966e+00 -1.333202e+01 # D_CAT + 4774 147 9 2.2087 -1.516569e+01 -8.020965e+00 -1.236195e+01 # D_CAO + 4775 147 10 2.2087 -1.520651e+01 -7.485106e+00 -1.111991e+01 # D_CAM + 4776 147 11 2.2087 -1.510436e+01 -6.168422e+00 -1.076478e+01 # D_CAP + 4777 147 10 2.2087 -1.488138e+01 -5.184775e+00 -1.178358e+01 # D_CAM + 4778 147 9 2.2087 -1.483199e+01 -5.787912e+00 -1.315812e+01 # D_CAO + 4779 147 12 2.2087 -1.482861e+01 -7.654792e+00 -1.482715e+01 # D_CTT + 4780 148 8 2.2087 -9.021304e+00 -1.518024e+01 -1.204546e+01 # D_CAT + 4781 148 9 2.2087 -7.565744e+00 -1.525326e+01 -1.250883e+01 # D_CAO + 4782 148 10 2.2087 -6.636023e+00 -1.544117e+01 -1.156968e+01 # D_CAM + 4783 148 11 2.2087 -6.987522e+00 -1.525155e+01 -1.032190e+01 # D_CAP + 4784 148 10 2.2087 -8.202655e+00 -1.526632e+01 -9.642560e+00 # D_CAM + 4785 148 9 2.2087 -9.205860e+00 -1.520156e+01 -1.067017e+01 # D_CAO + 4786 148 12 2.2087 -1.014396e+01 -1.512585e+01 -1.292753e+01 # D_CTT + 4787 149 8 2.2087 -2.222605e+00 -8.285604e+00 1.501969e+01 # D_CAT + 4788 149 9 2.2087 -3.571672e+00 -8.227995e+00 1.519472e+01 # D_CAO + 4789 149 10 2.2087 -4.296137e+00 -9.275240e+00 1.549137e+01 # D_CAM + 4790 149 11 2.2087 -3.704961e+00 -1.043308e+01 1.568370e+01 # D_CAP + 4791 149 10 2.2087 -2.302808e+00 -1.068330e+01 1.551360e+01 # D_CAM + 4792 149 9 2.2087 -1.453008e+00 -9.589677e+00 1.520926e+01 # D_CAO + 4793 149 12 2.2087 -1.338699e+00 -7.072515e+00 1.460370e+01 # D_CTT + 4794 150 8 2.2087 6.072759e-01 6.500117e+00 -1.118416e+01 # D_CAT + 4795 150 9 2.2087 2.038819e-01 7.614361e+00 -1.181269e+01 # D_CAO + 4796 150 10 2.2087 6.905058e-02 7.585781e+00 -1.326382e+01 # D_CAM + 4797 150 11 2.2087 1.733491e-01 6.273861e+00 -1.396635e+01 # D_CAP + 4798 150 10 2.2087 5.227203e-01 5.245552e+00 -1.331028e+01 # D_CAM + 4799 150 9 2.2087 7.376204e-01 5.344259e+00 -1.189772e+01 # D_CAO + 4800 150 12 2.2087 8.316668e-01 6.586500e+00 -9.741476e+00 # D_CTT + 4801 151 8 2.2087 1.213041e+01 -1.371768e+01 -4.342325e-01 # D_CAT + 4802 151 9 2.2087 1.130124e+01 -1.276127e+01 2.090984e-01 # D_CAO + 4803 151 10 2.2087 9.953948e+00 -1.265192e+01 1.000161e-01 # D_CAM + 4804 151 11 2.2087 9.212364e+00 -1.367279e+01 -7.725929e-01 # D_CAP + 4805 151 10 2.2087 1.005237e+01 -1.474314e+01 -1.274471e+00 # D_CAM + 4806 151 9 2.2087 1.145829e+01 -1.473092e+01 -1.189037e+00 # D_CAO + 4807 151 12 2.2087 1.364338e+01 -1.380792e+01 -3.016293e-01 # D_CTT + 4808 152 8 2.2087 -1.493134e+01 2.350687e+00 -8.410044e+00 # D_CAT + 4809 152 9 2.2087 -1.502764e+01 1.912378e+00 -9.583418e+00 # D_CAO + 4810 152 10 2.2087 -1.543775e+01 5.204672e-01 -9.828409e+00 # D_CAM + 4811 152 11 2.2087 -1.575117e+01 -3.444544e-01 -8.856788e+00 # D_CAP + 4812 152 10 2.2087 -1.558087e+01 5.723269e-02 -7.493508e+00 # D_CAM + 4813 152 9 2.2087 -1.517372e+01 1.517475e+00 -7.312275e+00 # D_CAO + 4814 152 12 2.2087 -1.456069e+01 3.784761e+00 -7.946434e+00 # D_CTT + 4815 153 8 2.2087 -8.213280e+00 3.441670e+00 -1.037404e+01 # D_CAT + 4816 153 9 2.2087 -8.481553e+00 4.430270e+00 -1.135071e+01 # D_CAO + 4817 153 10 2.2087 -7.760581e+00 5.597062e+00 -1.156645e+01 # D_CAM + 4818 153 11 2.2087 -6.926992e+00 5.956457e+00 -1.054203e+01 # D_CAP + 4819 153 10 2.2087 -6.463489e+00 5.095240e+00 -9.549123e+00 # D_CAM + 4820 153 9 2.2087 -7.229454e+00 3.923358e+00 -9.473085e+00 # D_CAO + 4821 153 12 2.2087 -8.943864e+00 2.195904e+00 -1.024069e+01 # D_CTT + 4822 154 8 2.2087 7.123683e+00 1.349278e+01 -1.458591e+01 # D_CAT + 4823 154 9 2.2087 6.337207e+00 1.233185e+01 -1.514666e+01 # D_CAO + 4824 154 10 2.2087 5.010355e+00 1.237531e+01 -1.520648e+01 # D_CAM + 4825 154 11 2.2087 4.207983e+00 1.345999e+01 -1.502508e+01 # D_CAP + 4826 154 10 2.2087 4.926455e+00 1.463466e+01 -1.460691e+01 # D_CAM + 4827 154 9 2.2087 6.331297e+00 1.466468e+01 -1.449386e+01 # D_CAO + 4828 154 12 2.2087 8.479941e+00 1.352682e+01 -1.452523e+01 # D_CTT + 4829 155 8 2.2087 1.508053e+01 7.787609e+00 8.557595e+00 # D_CAT + 4830 155 9 2.2087 1.473659e+01 7.132229e+00 7.437068e+00 # D_CAO + 4831 155 10 2.2087 1.503479e+01 7.878948e+00 6.252998e+00 # D_CAM + 4832 155 11 2.2087 1.538902e+01 9.337577e+00 6.256254e+00 # D_CAP + 4833 155 10 2.2087 1.547174e+01 9.792036e+00 7.531514e+00 # D_CAM + 4834 155 9 2.2087 1.519744e+01 9.075427e+00 8.655538e+00 # D_CAO + 4835 155 12 2.2087 1.477858e+01 6.900852e+00 9.823802e+00 # D_CTT + 4836 156 8 2.2087 -6.134184e+00 -2.483156e+00 1.239881e+01 # D_CAT + 4837 156 9 2.2087 -5.185292e+00 -1.597198e+00 1.233920e+01 # D_CAO + 4838 156 10 2.2087 -5.497594e+00 -3.388445e-01 1.263835e+01 # D_CAM + 4839 156 11 2.2087 -6.709137e+00 5.843699e-02 1.291077e+01 # D_CAP + 4840 156 10 2.2087 -7.778060e+00 -8.217496e-01 1.295830e+01 # D_CAM + 4841 156 9 2.2087 -7.457710e+00 -2.186063e+00 1.275840e+01 # D_CAO + 4842 156 12 2.2087 -5.800118e+00 -3.963512e+00 1.196489e+01 # D_CTT + 4843 157 8 2.2087 5.378596e+00 -8.561556e+00 1.405251e+01 # D_CAT + 4844 157 9 2.2087 6.351586e+00 -8.826014e+00 1.314469e+01 # D_CAO + 4845 157 10 2.2087 7.031172e+00 -7.577710e+00 1.263045e+01 # D_CAM + 4846 157 11 2.2087 6.839833e+00 -6.426886e+00 1.329729e+01 # D_CAP + 4847 157 10 2.2087 5.722116e+00 -6.236888e+00 1.408348e+01 # D_CAM + 4848 157 9 2.2087 5.031408e+00 -7.275862e+00 1.466295e+01 # D_CAO + 4849 157 12 2.2087 4.460905e+00 -9.833457e+00 1.449649e+01 # D_CTT + 4850 158 8 2.2087 3.606648e-01 -7.703903e+00 4.514572e+00 # D_CAT + 4851 158 9 2.2087 1.534638e+00 -8.114707e+00 3.758106e+00 # D_CAO + 4852 158 10 2.2087 2.665635e+00 -7.254427e+00 3.858481e+00 # D_CAM + 4853 158 11 2.2087 2.535398e+00 -6.044669e+00 4.645069e+00 # D_CAP + 4854 158 10 2.2087 1.329927e+00 -5.794685e+00 5.280883e+00 # D_CAM + 4855 158 9 2.2087 2.658933e-01 -6.616744e+00 5.214928e+00 # D_CAO + 4856 158 12 2.2087 -7.896182e-01 -8.660406e+00 4.473658e+00 # D_CTT + 4857 159 8 2.2087 5.440039e+00 -9.955198e+00 2.216284e+00 # D_CAT + 4858 159 9 2.2087 4.490426e+00 -9.647355e+00 1.287211e+00 # D_CAO + 4859 159 10 2.2087 4.721170e+00 -9.396791e+00 -6.541913e-03 # D_CAM + 4860 159 11 2.2087 5.970631e+00 -9.512191e+00 -5.643630e-01 # D_CAP + 4861 159 10 2.2087 6.991936e+00 -9.768617e+00 2.895580e-01 # D_CAM + 4862 159 9 2.2087 6.884370e+00 -1.010736e+01 1.599087e+00 # D_CAO + 4863 159 12 2.2087 5.272588e+00 -1.024891e+01 3.662587e+00 # D_CTT + 4864 160 8 2.2087 5.140297e+00 1.636306e+00 -3.334067e+00 # D_CAT + 4865 160 9 2.2087 5.588409e+00 7.141085e-01 -4.295291e+00 # D_CAO + 4866 160 10 2.2087 4.741481e+00 6.553518e-02 -5.147960e+00 # D_CAM + 4867 160 11 2.2087 3.417666e+00 2.578964e-01 -5.071891e+00 # D_CAP + 4868 160 10 2.2087 2.917388e+00 1.253964e+00 -4.030940e+00 # D_CAM + 4869 160 9 2.2087 3.839627e+00 1.887462e+00 -3.238213e+00 # D_CAO + 4870 160 12 2.2087 6.102528e+00 2.358029e+00 -2.430464e+00 # D_CTT + 4871 161 8 2.2087 -7.996734e+00 -5.395721e+00 -6.599812e+00 # D_CAT + 4872 161 9 2.2087 -6.638360e+00 -5.818659e+00 -6.745293e+00 # D_CAO + 4873 161 10 2.2087 -5.798677e+00 -5.322676e+00 -7.732208e+00 # D_CAM + 4874 161 11 2.2087 -6.285548e+00 -4.226070e+00 -8.590955e+00 # D_CAP + 4875 161 10 2.2087 -7.597800e+00 -3.826607e+00 -8.496679e+00 # D_CAM + 4876 161 9 2.2087 -8.494329e+00 -4.379178e+00 -7.451773e+00 # D_CAO + 4877 161 12 2.2087 -8.939590e+00 -5.879969e+00 -5.587001e+00 # D_CTT + 4878 162 8 2.2087 1.286124e+01 6.776356e+00 1.487284e+01 # D_CAT + 4879 162 9 2.2087 1.174668e+01 6.032882e+00 1.505862e+01 # D_CAO + 4880 162 10 2.2087 1.183379e+01 4.702452e+00 1.530563e+01 # D_CAM + 4881 162 11 2.2087 1.308897e+01 4.023701e+00 1.531327e+01 # D_CAP + 4882 162 10 2.2087 1.426964e+01 4.791724e+00 1.505003e+01 # D_CAM + 4883 162 9 2.2087 1.416601e+01 6.217460e+00 1.479548e+01 # D_CAO + 4884 162 12 2.2087 1.291239e+01 8.279371e+00 1.455105e+01 # D_CTT + 4885 163 8 2.2087 -3.411355e+00 3.741282e+00 -1.357222e+01 # D_CAT + 4886 163 9 2.2087 -3.091404e+00 2.784639e+00 -1.271426e+01 # D_CAO + 4887 163 10 2.2087 -2.242079e+00 2.929490e+00 -1.158016e+01 # D_CAM + 4888 163 11 2.2087 -1.898283e+00 4.334832e+00 -1.128255e+01 # D_CAP + 4889 163 10 2.2087 -2.181402e+00 5.291981e+00 -1.221358e+01 # D_CAM + 4890 163 9 2.2087 -2.893242e+00 5.084659e+00 -1.336444e+01 # D_CAO + 4891 163 12 2.2087 -4.210567e+00 3.452342e+00 -1.484618e+01 # D_CTT + 4892 164 8 2.2087 -5.035312e+00 -4.670592e+00 -1.495163e+01 # D_CAT + 4893 164 9 2.2087 -5.093352e+00 -5.972221e+00 -1.496692e+01 # D_CAO + 4894 164 10 2.2087 -6.230623e+00 -6.642169e+00 -1.509715e+01 # D_CAM + 4895 164 11 2.2087 -7.495905e+00 -6.050124e+00 -1.524887e+01 # D_CAP + 4896 164 10 2.2087 -7.424231e+00 -4.698072e+00 -1.528849e+01 # D_CAM + 4897 164 9 2.2087 -6.173408e+00 -3.885371e+00 -1.510832e+01 # D_CAO + 4898 164 12 2.2087 -3.690159e+00 -3.867116e+00 -1.495272e+01 # D_CTT + 4899 165 8 2.2087 7.928431e+00 -6.026317e+00 -1.127494e+01 # D_CAT + 4900 165 9 2.2087 8.023117e+00 -7.157499e+00 -1.221406e+01 # D_CAO + 4901 165 10 2.2087 6.938850e+00 -7.908868e+00 -1.250056e+01 # D_CAM + 4902 165 11 2.2087 5.696822e+00 -7.603930e+00 -1.193861e+01 # D_CAP + 4903 165 10 2.2087 5.641468e+00 -6.543328e+00 -1.105843e+01 # D_CAM + 4904 165 9 2.2087 6.808868e+00 -5.751809e+00 -1.073200e+01 # D_CAO + 4905 165 12 2.2087 9.201102e+00 -5.392932e+00 -1.090714e+01 # D_CTT + 4906 166 8 2.2087 -1.114996e+00 2.295505e+00 3.041495e+00 # D_CAT + 4907 166 9 2.2087 -3.868378e-01 2.543933e+00 4.211368e+00 # D_CAO + 4908 166 10 2.2087 -9.804320e-01 2.968733e+00 5.296169e+00 # D_CAM + 4909 166 11 2.2087 -2.403248e+00 3.117083e+00 5.234245e+00 # D_CAP + 4910 166 10 2.2087 -3.202075e+00 2.898520e+00 4.159848e+00 # D_CAM + 4911 166 9 2.2087 -2.574144e+00 2.455109e+00 3.106613e+00 # D_CAO + 4912 166 12 2.2087 -3.681401e-01 1.784648e+00 1.854775e+00 # D_CTT + 4913 167 8 2.2087 1.997344e+00 1.353612e+01 -6.287792e+00 # D_CAT + 4914 167 9 2.2087 2.349180e+00 1.226658e+01 -6.116280e+00 # D_CAO + 4915 167 10 2.2087 1.932492e+00 1.153521e+01 -4.928316e+00 # D_CAM + 4916 167 11 2.2087 1.034438e+00 1.221013e+01 -4.076505e+00 # D_CAP + 4917 167 10 2.2087 6.928399e-01 1.352898e+01 -4.253006e+00 # D_CAM + 4918 167 9 2.2087 1.179643e+00 1.423105e+01 -5.327872e+00 # D_CAO + 4919 167 12 2.2087 2.477620e+00 1.434724e+01 -7.627236e+00 # D_CTT + 4920 168 8 2.2087 1.089315e+01 -1.097069e+01 1.123189e+01 # D_CAT + 4921 168 9 2.2087 1.122714e+01 -1.175513e+01 1.011258e+01 # D_CAO + 4922 168 10 2.2087 1.029397e+01 -1.221713e+01 9.323609e+00 # D_CAM + 4923 168 11 2.2087 8.953186e+00 -1.186764e+01 9.472119e+00 # D_CAP + 4924 168 10 2.2087 8.610253e+00 -1.101256e+01 1.040082e+01 # D_CAM + 4925 168 9 2.2087 9.497585e+00 -1.048812e+01 1.126452e+01 # D_CAO + 4926 168 12 2.2087 1.179579e+01 -1.035437e+01 1.217585e+01 # D_CTT + 4927 169 8 2.2087 -1.352684e+01 -9.757845e-01 -1.360672e+01 # D_CAT + 4928 169 9 2.2087 -1.250238e+01 -2.007368e+00 -1.366467e+01 # D_CAO + 4929 169 10 2.2087 -1.116725e+01 -1.537801e+00 -1.344272e+01 # D_CAM + 4930 169 11 2.2087 -1.094209e+01 -2.381634e-01 -1.299874e+01 # D_CAP + 4931 169 10 2.2087 -1.192567e+01 7.089428e-01 -1.301998e+01 # D_CAM + 4932 169 9 2.2087 -1.329160e+01 3.253776e-01 -1.316658e+01 # D_CAO + 4933 169 12 2.2087 -1.490371e+01 -1.423292e+00 -1.379673e+01 # D_CTT + 4934 170 8 2.2087 -9.799923e+00 8.638287e+00 8.043335e+00 # D_CAT + 4935 170 9 2.2087 -8.928379e+00 7.559274e+00 7.601199e+00 # D_CAO + 4936 170 10 2.2087 -9.443613e+00 6.616910e+00 6.768715e+00 # D_CAM + 4937 170 11 2.2087 -1.086120e+01 6.804263e+00 6.312501e+00 # D_CAP + 4938 170 10 2.2087 -1.162278e+01 7.835876e+00 6.602268e+00 # D_CAM + 4939 170 9 2.2087 -1.114072e+01 8.681975e+00 7.588585e+00 # D_CAO + 4940 170 12 2.2087 -9.200513e+00 9.681459e+00 9.024358e+00 # D_CTT + 4941 171 8 2.2087 -1.352098e+01 1.339217e+01 -1.171732e+01 # D_CAT + 4942 171 9 2.2087 -1.227444e+01 1.337890e+01 -1.210939e+01 # D_CAO + 4943 171 10 2.2087 -1.188394e+01 1.214341e+01 -1.267079e+01 # D_CAM + 4944 171 11 2.2087 -1.263662e+01 1.100709e+01 -1.294021e+01 # D_CAP + 4945 171 10 2.2087 -1.404952e+01 1.116788e+01 -1.233228e+01 # D_CAM + 4946 171 9 2.2087 -1.448274e+01 1.234191e+01 -1.187198e+01 # D_CAO + 4947 171 12 2.2087 -1.398443e+01 1.466141e+01 -1.102521e+01 # D_CTT + 4948 172 8 2.2087 1.390300e+01 2.419041e+00 1.303893e+01 # D_CAT + 4949 172 9 2.2087 1.290786e+01 1.497837e+00 1.327276e+01 # D_CAO + 4950 172 10 2.2087 1.147372e+01 1.905994e+00 1.328727e+01 # D_CAM + 4951 172 11 2.2087 1.119294e+01 3.248077e+00 1.316594e+01 # D_CAP + 4952 172 10 2.2087 1.217323e+01 4.176044e+00 1.295304e+01 # D_CAM + 4953 172 9 2.2087 1.361419e+01 3.815867e+00 1.285007e+01 # D_CAO + 4954 172 12 2.2087 1.532500e+01 2.045398e+00 1.285087e+01 # D_CTT + 4955 173 8 2.2087 -1.480826e+01 -2.142068e+00 -9.128959e-02 # D_CAT + 4956 173 9 2.2087 -1.401191e+01 -1.197311e+00 -6.003291e-01 # D_CAO + 4957 173 10 2.2087 -1.393310e+01 -1.092782e+00 -1.963201e+00 # D_CAM + 4958 173 11 2.2087 -1.457247e+01 -1.801947e+00 -2.856087e+00 # D_CAP + 4959 173 10 2.2087 -1.546250e+01 -2.820811e+00 -2.286883e+00 # D_CAM + 4960 173 9 2.2087 -1.560755e+01 -2.999829e+00 -9.141909e-01 # D_CAO + 4961 173 12 2.2087 -1.494680e+01 -2.324336e+00 1.509212e+00 # D_CTT + 4962 174 8 2.2087 1.152282e+01 6.362345e-01 -1.373087e+01 # D_CAT + 4963 174 9 2.2087 1.180813e+01 -1.893961e-02 -1.252368e+01 # D_CAO + 4964 174 10 2.2087 1.302034e+01 -1.015604e-01 -1.205971e+01 # D_CAM + 4965 174 11 2.2087 1.406782e+01 4.804797e-01 -1.251589e+01 # D_CAP + 4966 174 10 2.2087 1.402753e+01 1.254105e+00 -1.376903e+01 # D_CAM + 4967 174 9 2.2087 1.264013e+01 1.201055e+00 -1.446933e+01 # D_CAO + 4968 174 12 2.2087 1.032980e+01 7.645049e-01 -1.451265e+01 # D_CTT + 4969 175 8 2.2087 5.819424e+00 9.470978e+00 -1.186051e+00 # D_CAT + 4970 175 9 2.2087 6.746115e+00 1.008808e+01 -2.225032e+00 # D_CAO + 4971 175 10 2.2087 6.193551e+00 1.074316e+01 -3.184562e+00 # D_CAM + 4972 175 11 2.2087 4.685787e+00 1.101775e+01 -3.325005e+00 # D_CAP + 4973 175 10 2.2087 3.836764e+00 1.036841e+01 -2.281011e+00 # D_CAM + 4974 175 9 2.2087 4.432358e+00 9.683018e+00 -1.215345e+00 # D_CAO + 4975 175 12 2.2087 6.417094e+00 8.670421e+00 -1.140113e-01 # D_CTT + 4976 176 8 2.2087 -2.127140e+00 -1.489083e+01 7.691860e-01 # D_CAT + 4977 176 9 2.2087 -2.744374e+00 -1.470208e+01 -4.881356e-01 # D_CAO + 4978 176 10 2.2087 -4.136591e+00 -1.490088e+01 -5.668708e-01 # D_CAM + 4979 176 11 2.2087 -4.881166e+00 -1.508358e+01 7.475321e-01 # D_CAP + 4980 176 10 2.2087 -4.203039e+00 -1.525793e+01 1.816662e+00 # D_CAM + 4981 176 9 2.2087 -2.912903e+00 -1.505577e+01 1.862658e+00 # D_CAO + 4982 176 12 2.2087 -5.537716e-01 -1.469346e+01 8.297477e-01 # D_CTT + 4983 177 8 2.2087 9.522675e+00 -8.519474e+00 1.497916e+01 # D_CAT + 4984 177 9 2.2087 8.487886e+00 -7.609568e+00 1.511921e+01 # D_CAO + 4985 177 10 2.2087 8.807611e+00 -6.191709e+00 1.518217e+01 # D_CAM + 4986 177 11 2.2087 1.017990e+01 -5.795369e+00 1.527528e+01 # D_CAP + 4987 177 10 2.2087 1.099862e+01 -6.792430e+00 1.516298e+01 # D_CAM + 4988 177 9 2.2087 1.072637e+01 -8.048480e+00 1.502299e+01 # D_CAO + 4989 177 12 2.2087 9.076662e+00 -9.969849e+00 1.489080e+01 # D_CTT + 4990 178 8 2.2087 1.363384e+01 5.969737e+00 -1.392514e+01 # D_CAT + 4991 178 9 2.2087 1.292104e+01 4.828930e+00 -1.416111e+01 # D_CAO + 4992 178 10 2.2087 1.172813e+01 4.768940e+00 -1.489235e+01 # D_CAM + 4993 178 11 2.2087 1.131005e+01 6.007143e+00 -1.531867e+01 # D_CAP + 4994 178 10 2.2087 1.200538e+01 7.210135e+00 -1.494818e+01 # D_CAM + 4995 178 9 2.2087 1.319205e+01 7.124856e+00 -1.439982e+01 # D_CAO + 4996 178 12 2.2087 1.498921e+01 5.872400e+00 -1.306958e+01 # D_CTT + 4997 179 8 2.2087 7.402685e-01 8.852965e-01 1.431072e+01 # D_CAT + 4998 179 9 2.2087 7.124110e-02 -2.938742e-01 1.432914e+01 # D_CAO + 4999 179 10 2.2087 -1.083331e+00 -5.925564e-01 1.354343e+01 # D_CAM + 5000 179 11 2.2087 -1.480078e+00 3.828577e-01 1.261164e+01 # D_CAP + 5001 179 10 2.2087 -8.287880e-01 1.398452e+00 1.243828e+01 # D_CAM + 5002 179 9 2.2087 3.180128e-01 1.744030e+00 1.325919e+01 # D_CAO + 5003 179 12 2.2087 1.951111e+00 1.213260e+00 1.513250e+01 # D_CTT + 5004 180 8 2.2087 8.196443e+00 1.387062e+01 -8.392889e+00 # D_CAT + 5005 180 9 2.2087 9.095203e+00 1.311892e+01 -7.664546e+00 # D_CAO + 5006 180 10 2.2087 8.517922e+00 1.208173e+01 -6.885901e+00 # D_CAM + 5007 180 11 2.2087 7.105807e+00 1.176294e+01 -6.969767e+00 # D_CAP + 5008 180 10 2.2087 6.278860e+00 1.254498e+01 -7.696203e+00 # D_CAM + 5009 180 9 2.2087 6.979786e+00 1.372430e+01 -8.321631e+00 # D_CAO + 5010 180 12 2.2087 8.895880e+00 1.504143e+01 -9.148417e+00 # D_CTT + 5011 181 8 2.2087 1.445286e+01 -3.917295e+00 1.759850e+00 # D_CAT + 5012 181 9 2.2087 1.426705e+01 -4.255718e+00 3.169497e+00 # D_CAO + 5013 181 10 2.2087 1.362624e+01 -5.364732e+00 3.504857e+00 # D_CAM + 5014 181 11 2.2087 1.313089e+01 -6.252013e+00 2.464944e+00 # D_CAP + 5015 181 10 2.2087 1.336773e+01 -6.047563e+00 1.152938e+00 # D_CAM + 5016 181 9 2.2087 1.396739e+01 -4.825921e+00 8.908308e-01 # D_CAO + 5017 181 12 2.2087 1.506542e+01 -2.582439e+00 1.468930e+00 # D_CTT + 5018 182 8 2.2087 -7.046122e+00 3.207124e+00 -3.521272e+00 # D_CAT + 5019 182 9 2.2087 -5.904329e+00 3.926931e+00 -4.009257e+00 # D_CAO + 5020 182 10 2.2087 -6.017001e+00 5.311439e+00 -3.936741e+00 # D_CAM + 5021 182 11 2.2087 -7.014611e+00 6.009020e+00 -3.410135e+00 # D_CAP + 5022 182 10 2.2087 -8.053239e+00 5.390503e+00 -2.934954e+00 # D_CAM + 5023 182 9 2.2087 -8.081432e+00 4.056011e+00 -2.876626e+00 # D_CAO + 5024 182 12 2.2087 -7.166350e+00 1.895370e+00 -3.582863e+00 # D_CTT + 5025 183 8 2.2087 2.440719e+00 4.748142e+00 -7.667312e+00 # D_CAT + 5026 183 9 2.2087 1.245887e+00 4.716693e+00 -7.041846e+00 # D_CAO + 5027 183 10 2.2087 2.295521e-01 3.779792e+00 -7.571827e+00 # D_CAM + 5028 183 11 2.2087 6.474756e-01 3.039301e+00 -8.689751e+00 # D_CAP + 5029 183 10 2.2087 1.904421e+00 3.039213e+00 -9.370754e+00 # D_CAM + 5030 183 9 2.2087 2.843739e+00 3.917110e+00 -8.708605e+00 # D_CAO + 5031 183 12 2.2087 3.486905e+00 5.657529e+00 -7.108026e+00 # D_CTT + 5032 184 8 2.2087 2.537033e+00 -1.170510e+00 -1.387949e+00 # D_CAT + 5033 184 9 2.2087 2.420846e+00 -1.567504e+00 -2.803670e+00 # D_CAO + 5034 184 10 2.2087 1.275558e+00 -2.213308e+00 -3.115615e+00 # D_CAM + 5035 184 11 2.2087 1.926330e-01 -2.484907e+00 -2.337626e+00 # D_CAP + 5036 184 10 2.2087 2.680559e-01 -2.035516e+00 -9.941431e-01 # D_CAM + 5037 184 9 2.2087 1.327772e+00 -1.446609e+00 -5.061011e-01 # D_CAO + 5038 184 12 2.2087 3.727250e+00 -5.783135e-01 -9.014823e-01 # D_CTT + 5039 185 8 2.2087 6.514965e+00 1.237163e+01 7.995847e+00 # D_CAT + 5040 185 9 2.2087 6.412359e+00 1.290826e+01 9.276649e+00 # D_CAO + 5041 185 10 2.2087 5.496685e+00 1.396550e+01 9.438658e+00 # D_CAM + 5042 185 11 2.2087 4.707801e+00 1.446483e+01 8.473863e+00 # D_CAP + 5043 185 10 2.2087 4.914599e+00 1.398759e+01 7.211331e+00 # D_CAM + 5044 185 9 2.2087 5.677846e+00 1.293266e+01 7.035302e+00 # D_CAO + 5045 185 12 2.2087 7.430531e+00 1.118967e+01 7.655727e+00 # D_CTT + 5046 186 8 2.2087 -6.517506e+00 -1.312456e+00 -6.580994e+00 # D_CAT + 5047 186 9 2.2087 -7.248856e+00 -2.366037e+00 -5.901053e+00 # D_CAO + 5048 186 10 2.2087 -6.534076e+00 -3.290339e+00 -5.279422e+00 # D_CAM + 5049 186 11 2.2087 -5.102593e+00 -3.329806e+00 -5.359540e+00 # D_CAP + 5050 186 10 2.2087 -4.428605e+00 -2.242459e+00 -6.137188e+00 # D_CAM + 5051 186 9 2.2087 -5.181097e+00 -1.280090e+00 -6.703261e+00 # D_CAO + 5052 186 12 2.2087 -7.260049e+00 -1.021443e-01 -7.238598e+00 # D_CTT + 5053 187 8 2.2087 6.128445e+00 -8.350218e+00 7.468111e+00 # D_CAT + 5054 187 9 2.2087 6.938922e+00 -8.066703e+00 8.480235e+00 # D_CAO + 5055 187 10 2.2087 7.172411e+00 -6.644603e+00 8.872978e+00 # D_CAM + 5056 187 11 2.2087 6.311525e+00 -5.797181e+00 8.292255e+00 # D_CAP + 5057 187 10 2.2087 5.392479e+00 -6.084241e+00 7.233840e+00 # D_CAM + 5058 187 9 2.2087 5.291011e+00 -7.405356e+00 6.786170e+00 # D_CAO + 5059 187 12 2.2087 5.962585e+00 -9.869233e+00 6.907585e+00 # D_CTT + 5060 188 8 2.2087 -1.745492e+00 -8.337513e+00 -1.104063e+01 # D_CAT + 5061 188 9 2.2087 -2.059872e+00 -7.037204e+00 -1.159299e+01 # D_CAO + 5062 188 10 2.2087 -3.181093e+00 -6.927610e+00 -1.227613e+01 # D_CAM + 5063 188 11 2.2087 -4.094157e+00 -7.891403e+00 -1.235261e+01 # D_CAP + 5064 188 10 2.2087 -3.821174e+00 -9.177115e+00 -1.185656e+01 # D_CAM + 5065 188 9 2.2087 -2.719589e+00 -9.360977e+00 -1.115680e+01 # D_CAO + 5066 188 12 2.2087 -4.361604e-01 -8.613190e+00 -1.032175e+01 # D_CTT + 5067 189 8 2.2087 -6.452528e+00 -8.962086e+00 4.123737e+00 # D_CAT + 5068 189 9 2.2087 -7.282536e+00 -8.128554e+00 4.759200e+00 # D_CAO + 5069 189 10 2.2087 -6.883820e+00 -7.469575e+00 5.992643e+00 # D_CAM + 5070 189 11 2.2087 -5.606914e+00 -7.611843e+00 6.506143e+00 # D_CAP + 5071 189 10 2.2087 -4.714928e+00 -8.496557e+00 5.891949e+00 # D_CAM + 5072 189 9 2.2087 -5.001764e+00 -9.208931e+00 4.613802e+00 # D_CAO + 5073 189 12 2.2087 -6.709871e+00 -9.657044e+00 2.814856e+00 # D_CTT + 5074 190 8 2.2087 -1.586930e+00 1.309097e+01 -1.917128e+00 # D_CAT + 5075 190 9 2.2087 -1.710762e+00 1.441134e+01 -1.794676e+00 # D_CAO + 5076 190 10 2.2087 -2.305719e+00 1.503215e+01 -2.966438e+00 # D_CAM + 5077 190 11 2.2087 -2.693181e+00 1.439135e+01 -4.114244e+00 # D_CAP + 5078 190 10 2.2087 -2.480874e+00 1.304078e+01 -4.243762e+00 # D_CAM + 5079 190 9 2.2087 -1.934551e+00 1.237949e+01 -3.118308e+00 # D_CAO + 5080 190 12 2.2087 -8.806605e-01 1.232820e+01 -7.655503e-01 # D_CTT + 5081 191 8 2.2087 5.451942e+00 2.935446e+00 -6.201477e+00 # D_CAT + 5082 191 9 2.2087 4.972133e+00 2.046981e+00 -7.032979e+00 # D_CAO + 5083 191 10 2.2087 3.583812e+00 1.681412e+00 -7.114178e+00 # D_CAM + 5084 191 11 2.2087 2.628521e+00 2.404596e+00 -6.260667e+00 # D_CAP + 5085 191 10 2.2087 3.188699e+00 3.392791e+00 -5.360635e+00 # D_CAM + 5086 191 9 2.2087 4.412022e+00 3.663894e+00 -5.420657e+00 # D_CAO + 5087 191 12 2.2087 6.837810e+00 3.308378e+00 -6.051216e+00 # D_CTT + 5088 192 8 2.2087 -1.315745e+01 2.246582e+00 -2.004029e+00 # D_CAT + 5089 192 9 2.2087 -1.200440e+01 2.027574e+00 -1.391978e+00 # D_CAO + 5090 192 10 2.2087 -1.087349e+01 1.643974e+00 -2.000359e+00 # D_CAM + 5091 192 11 2.2087 -1.077887e+01 1.377092e+00 -3.331397e+00 # D_CAP + 5092 192 10 2.2087 -1.195313e+01 1.547420e+00 -4.098019e+00 # D_CAM + 5093 192 9 2.2087 -1.310831e+01 1.922441e+00 -3.436004e+00 # D_CAO + 5094 192 12 2.2087 -1.438098e+01 2.722105e+00 -1.508716e+00 # D_CTT + 5095 193 8 2.2087 5.530119e+00 -1.475577e+01 1.366330e+01 # D_CAT + 5096 193 9 2.2087 5.833136e+00 -1.508115e+01 1.243394e+01 # D_CAO + 5097 193 10 2.2087 7.260510e+00 -1.535330e+01 1.209677e+01 # D_CAM + 5098 193 11 2.2087 8.270923e+00 -1.550458e+01 1.314538e+01 # D_CAP + 5099 193 10 2.2087 7.790183e+00 -1.508545e+01 1.444079e+01 # D_CAM + 5100 193 9 2.2087 6.427155e+00 -1.479671e+01 1.467459e+01 # D_CAO + 5101 193 12 2.2087 4.054577e+00 -1.433469e+01 1.401976e+01 # D_CTT + 5102 194 8 2.2087 -2.882434e-01 -1.394194e+01 5.742251e+00 # D_CAT + 5103 194 9 2.2087 -1.367180e+00 -1.491666e+01 5.871566e+00 # D_CAO + 5104 194 10 2.2087 -2.704488e+00 -1.467009e+01 5.410766e+00 # D_CAM + 5105 194 11 2.2087 -2.865141e+00 -1.342495e+01 4.578327e+00 # D_CAP + 5106 194 10 2.2087 -1.829448e+00 -1.260736e+01 4.352107e+00 # D_CAM + 5107 194 9 2.2087 -5.877700e-01 -1.278436e+01 4.912384e+00 # D_CAO + 5108 194 12 2.2087 1.044313e+00 -1.411403e+01 6.265428e+00 # D_CTT + 5109 195 8 2.2087 -5.834993e+00 1.205316e+01 1.393917e+01 # D_CAT + 5110 195 9 2.2087 -6.137099e+00 1.227714e+01 1.255211e+01 # D_CAO + 5111 195 10 2.2087 -7.018568e+00 1.345972e+01 1.208102e+01 # D_CAM + 5112 195 11 2.2087 -7.442121e+00 1.425878e+01 1.300381e+01 # D_CAP + 5113 195 10 2.2087 -7.046789e+00 1.405610e+01 1.439629e+01 # D_CAM + 5114 195 9 2.2087 -6.415796e+00 1.301008e+01 1.491892e+01 # D_CAO + 5115 195 12 2.2087 -5.049651e+00 1.085327e+01 1.442427e+01 # D_CTT + 5116 196 8 2.2087 -1.236801e+01 -6.192703e+00 3.376971e+00 # D_CAT + 5117 196 9 2.2087 -1.333696e+01 -5.331512e+00 3.992632e+00 # D_CAO + 5118 196 10 2.2087 -1.451004e+01 -4.905462e+00 3.443156e+00 # D_CAM + 5119 196 11 2.2087 -1.470896e+01 -5.512915e+00 1.945900e+00 # D_CAP + 5120 196 10 2.2087 -1.371562e+01 -6.361472e+00 1.377343e+00 # D_CAM + 5121 196 9 2.2087 -1.256882e+01 -6.615949e+00 2.057280e+00 # D_CAO + 5122 196 12 2.2087 -1.103085e+01 -6.488621e+00 4.102409e+00 # D_CTT + 5123 197 8 2.2087 -5.475116e+00 -2.660563e+00 1.501876e+01 # D_CAT + 5124 197 9 2.2087 -5.935779e+00 -3.928300e+00 1.489811e+01 # D_CAO + 5125 197 10 2.2087 -7.269508e+00 -4.277011e+00 1.508282e+01 # D_CAM + 5126 197 11 2.2087 -8.203342e+00 -3.365804e+00 1.544422e+01 # D_CAP + 5127 197 10 2.2087 -7.773326e+00 -2.114906e+00 1.551140e+01 # D_CAM + 5128 197 9 2.2087 -6.528003e+00 -1.724494e+00 1.526974e+01 # D_CAO + 5129 197 12 2.2087 -3.994731e+00 -2.297640e+00 1.490242e+01 # D_CTT + 5130 198 8 2.2087 -1.095271e+01 -1.284187e+01 -9.503226e+00 # D_CAT + 5131 198 9 2.2087 -1.039664e+01 -1.224525e+01 -1.059207e+01 # D_CAO + 5132 198 10 2.2087 -9.080143e+00 -1.156707e+01 -1.050793e+01 # D_CAM + 5133 198 11 2.2087 -8.298530e+00 -1.163867e+01 -9.325474e+00 # D_CAP + 5134 198 10 2.2087 -8.867466e+00 -1.221215e+01 -8.220907e+00 # D_CAM + 5135 198 9 2.2087 -1.006417e+01 -1.289417e+01 -8.283466e+00 # D_CAO + 5136 198 12 2.2087 -1.219295e+01 -1.361777e+01 -9.657863e+00 # D_CTT + 5137 199 8 2.2087 -3.576123e+00 -1.399315e+01 1.437085e+01 # D_CAT + 5138 199 9 2.2087 -3.901670e+00 -1.271812e+01 1.391841e+01 # D_CAO + 5139 199 10 2.2087 -5.128437e+00 -1.223483e+01 1.402601e+01 # D_CAM + 5140 199 11 2.2087 -6.293568e+00 -1.294262e+01 1.456170e+01 # D_CAP + 5141 199 10 2.2087 -6.008713e+00 -1.428945e+01 1.496952e+01 # D_CAM + 5142 199 9 2.2087 -4.704623e+00 -1.482564e+01 1.490511e+01 # D_CAO + 5143 199 12 2.2087 -2.197763e+00 -1.455807e+01 1.434766e+01 # D_CTT + 5144 200 8 2.2087 -1.069876e+01 8.496844e+00 -8.106302e+00 # D_CAT + 5145 200 9 2.2087 -9.547154e+00 7.700483e+00 -8.247118e+00 # D_CAO + 5146 200 10 2.2087 -9.718843e+00 6.173271e+00 -8.215270e+00 # D_CAM + 5147 200 11 2.2087 -1.093969e+01 5.728584e+00 -8.283211e+00 # D_CAP + 5148 200 10 2.2087 -1.211165e+01 6.681119e+00 -8.032282e+00 # D_CAM + 5149 200 9 2.2087 -1.191492e+01 8.096476e+00 -7.883060e+00 # D_CAO + 5150 200 12 2.2087 -1.039412e+01 9.993940e+00 -7.994277e+00 # D_CTT + 5151 201 8 2.2087 -3.414657e+00 -4.879001e+00 8.744365e+00 # D_CAT + 5152 201 9 2.2087 -3.133876e+00 -4.952980e+00 7.377624e+00 # D_CAO + 5153 201 10 2.2087 -2.664580e+00 -3.937851e+00 6.685560e+00 # D_CAM + 5154 201 11 2.2087 -2.332499e+00 -2.771546e+00 7.259311e+00 # D_CAP + 5155 201 10 2.2087 -2.623807e+00 -2.606722e+00 8.613270e+00 # D_CAM + 5156 201 9 2.2087 -3.120214e+00 -3.721988e+00 9.398450e+00 # D_CAO + 5157 201 12 2.2087 -3.959005e+00 -5.991362e+00 9.571216e+00 # D_CTT + 5158 202 8 2.2087 -6.128916e+00 -1.332880e+01 -1.465913e+01 # D_CAT + 5159 202 9 2.2087 -5.997103e+00 -1.206499e+01 -1.393804e+01 # D_CAO + 5160 202 10 2.2087 -6.976400e+00 -1.116057e+01 -1.380695e+01 # D_CAM + 5161 202 11 2.2087 -8.275158e+00 -1.135962e+01 -1.446857e+01 # D_CAP + 5162 202 10 2.2087 -8.463277e+00 -1.248368e+01 -1.507083e+01 # D_CAM + 5163 202 9 2.2087 -7.396916e+00 -1.341987e+01 -1.529783e+01 # D_CAO + 5164 202 12 2.2087 -5.037151e+00 -1.416887e+01 -1.489727e+01 # D_CTT + 5165 203 8 2.2087 1.026349e+01 1.301502e+01 -3.935477e+00 # D_CAT + 5166 203 9 2.2087 9.302671e+00 1.351654e+01 -4.779548e+00 # D_CAO + 5167 203 10 2.2087 9.578772e+00 1.470528e+01 -5.505602e+00 # D_CAM + 5168 203 11 2.2087 1.096945e+01 1.512024e+01 -5.606295e+00 # D_CAP + 5169 203 10 2.2087 1.189177e+01 1.465107e+01 -4.847683e+00 # D_CAM + 5170 203 9 2.2087 1.168743e+01 1.358898e+01 -3.986619e+00 # D_CAO + 5171 203 12 2.2087 1.004840e+01 1.185838e+01 -2.956787e+00 # D_CTT + 5172 204 8 2.2087 -2.840046e+00 1.365746e+00 -6.288457e+00 # D_CAT + 5173 204 9 2.2087 -1.418710e+00 9.636235e-01 -6.183781e+00 # D_CAO + 5174 204 10 2.2087 -1.043187e+00 2.317258e-01 -5.119346e+00 # D_CAM + 5175 204 11 2.2087 -1.947501e+00 -2.195448e-01 -4.131729e+00 # D_CAP + 5176 204 10 2.2087 -3.255299e+00 2.226499e-01 -4.280145e+00 # D_CAM + 5177 204 9 2.2087 -3.641445e+00 1.050490e+00 -5.420919e+00 # D_CAO + 5178 204 12 2.2087 -3.119568e+00 2.044958e+00 -7.605760e+00 # D_CTT + 5179 205 8 2.2087 4.567087e+00 -3.975868e+00 1.306613e+00 # D_CAT + 5180 205 9 2.2087 3.871108e+00 -5.186247e+00 1.545228e+00 # D_CAO + 5181 205 10 2.2087 4.081734e+00 -6.335621e+00 6.324288e-01 # D_CAM + 5182 205 11 2.2087 5.130751e+00 -6.288414e+00 -2.108224e-01 # D_CAP + 5183 205 10 2.2087 5.859849e+00 -5.068775e+00 -4.632814e-01 # D_CAM + 5184 205 9 2.2087 5.540939e+00 -3.939781e+00 2.403541e-01 # D_CAO + 5185 205 12 2.2087 4.312398e+00 -2.800369e+00 2.169418e+00 # D_CTT + 5186 206 8 2.2087 1.257151e+01 2.250428e+00 4.908538e+00 # D_CAT + 5187 206 9 2.2087 1.308892e+01 9.183055e-01 4.630790e+00 # D_CAO + 5188 206 10 2.2087 1.426158e+01 5.206094e-01 5.107722e+00 # D_CAM + 5189 206 11 2.2087 1.497464e+01 1.378515e+00 5.933574e+00 # D_CAP + 5190 206 10 2.2087 1.440452e+01 2.609921e+00 6.343682e+00 # D_CAM + 5191 206 9 2.2087 1.326561e+01 3.135413e+00 5.826088e+00 # D_CAO + 5192 206 12 2.2087 1.132202e+01 2.786577e+00 4.320477e+00 # D_CTT + 5193 207 8 2.2087 -1.495714e+01 8.199622e+00 5.581046e+00 # D_CAT + 5194 207 9 2.2087 -1.497687e+01 7.392049e+00 4.558567e+00 # D_CAO + 5195 207 10 2.2087 -1.526161e+01 6.087625e+00 4.677346e+00 # D_CAM + 5196 207 11 2.2087 -1.529542e+01 5.400208e+00 5.912303e+00 # D_CAP + 5197 207 10 2.2087 -1.529657e+01 6.212494e+00 7.028975e+00 # D_CAM + 5198 207 9 2.2087 -1.512452e+01 7.632025e+00 7.023790e+00 # D_CAO + 5199 207 12 2.2087 -1.492185e+01 9.708371e+00 5.542612e+00 # D_CTT + 5200 208 8 2.2087 -9.919846e+00 -3.125811e-01 2.702706e+00 # D_CAT + 5201 208 9 2.2087 -1.122303e+01 -5.310207e-01 2.796735e+00 # D_CAO + 5202 208 10 2.2087 -1.182760e+01 -1.708331e+00 3.374108e+00 # D_CAM + 5203 208 11 2.2087 -1.078031e+01 -2.708770e+00 3.858811e+00 # D_CAP + 5204 208 10 2.2087 -9.508231e+00 -2.468396e+00 3.773156e+00 # D_CAM + 5205 208 9 2.2087 -9.033315e+00 -1.253788e+00 3.116796e+00 # D_CAO + 5206 208 12 2.2087 -9.387649e+00 9.064304e-01 1.991669e+00 # D_CTT + 5207 209 8 2.2087 -1.124352e+01 1.089299e+01 -8.172915e-01 # D_CAT + 5208 209 9 2.2087 -1.015310e+01 1.033451e+01 -1.215464e-02 # D_CAO + 5209 209 10 2.2087 -9.859668e+00 9.061163e+00 -3.146641e-02 # D_CAM + 5210 209 11 2.2087 -1.069653e+01 8.081819e+00 -9.047921e-01 # D_CAP + 5211 209 10 2.2087 -1.175355e+01 8.491612e+00 -1.666377e+00 # D_CAM + 5212 209 9 2.2087 -1.201752e+01 9.961981e+00 -1.501276e+00 # D_CAO + 5213 209 12 2.2087 -1.167519e+01 1.224006e+01 -7.422783e-01 # D_CTT + 5214 210 8 2.2087 1.307954e+01 2.815830e+00 9.027374e+00 # D_CAT + 5215 210 9 2.2087 1.256276e+01 1.965080e+00 8.050828e+00 # D_CAO + 5216 210 10 2.2087 1.132067e+01 2.238410e+00 7.473962e+00 # D_CAM + 5217 210 11 2.2087 1.059603e+01 3.379730e+00 7.759429e+00 # D_CAP + 5218 210 10 2.2087 1.115510e+01 4.258132e+00 8.738042e+00 # D_CAM + 5219 210 9 2.2087 1.236617e+01 3.812286e+00 9.262046e+00 # D_CAO + 5220 210 12 2.2087 1.432965e+01 2.439967e+00 9.799774e+00 # D_CTT + 5221 211 8 2.2087 9.297480e+00 6.260534e+00 -2.823892e+00 # D_CAT + 5222 211 9 2.2087 9.811027e+00 7.265789e+00 -2.050628e+00 # D_CAO + 5223 211 10 2.2087 1.126039e+01 7.453826e+00 -2.068328e+00 # D_CAM + 5224 211 11 2.2087 1.201924e+01 6.736512e+00 -2.911863e+00 # D_CAP + 5225 211 10 2.2087 1.150017e+01 5.646330e+00 -3.645549e+00 # D_CAM + 5226 211 9 2.2087 1.009974e+01 5.383378e+00 -3.599973e+00 # D_CAO + 5227 211 12 2.2087 7.652016e+00 5.995202e+00 -2.876003e+00 # D_CTT + 5228 212 8 2.2087 -4.592666e-01 -5.126569e+00 9.516307e+00 # D_CAT + 5229 212 9 2.2087 -1.164333e-01 -3.914190e+00 8.922211e+00 # D_CAO + 5230 212 10 2.2087 -2.282380e-01 -2.703304e+00 9.648920e+00 # D_CAM + 5231 212 11 2.2087 -6.363607e-01 -2.607177e+00 1.092126e+01 # D_CAP + 5232 212 10 2.2087 -1.061727e+00 -3.858843e+00 1.155370e+01 # D_CAM + 5233 212 9 2.2087 -9.502310e-01 -5.087264e+00 1.079204e+01 # D_CAO + 5234 212 12 2.2087 -3.407913e-01 -6.404280e+00 8.701641e+00 # D_CTT + 5235 213 8 2.2087 2.770868e+00 -9.709522e+00 7.510981e+00 # D_CAT + 5236 213 9 2.2087 3.232222e+00 -1.091981e+01 8.139588e+00 # D_CAO + 5237 213 10 2.2087 4.207194e+00 -1.081030e+01 9.042355e+00 # D_CAM + 5238 213 11 2.2087 4.554828e+00 -9.509841e+00 9.582851e+00 # D_CAP + 5239 213 10 2.2087 4.164756e+00 -8.380975e+00 9.011099e+00 # D_CAM + 5240 213 9 2.2087 3.040029e+00 -8.457990e+00 8.060281e+00 # D_CAO + 5241 213 12 2.2087 1.724110e+00 -9.824680e+00 6.499143e+00 # D_CTT + 5242 214 8 2.2087 3.075174e+00 -1.498106e+01 -1.377136e+00 # D_CAT + 5243 214 9 2.2087 4.342972e+00 -1.496622e+01 -2.047471e+00 # D_CAO + 5244 214 10 2.2087 5.668960e+00 -1.506626e+01 -1.447765e+00 # D_CAM + 5245 214 11 2.2087 5.600778e+00 -1.505714e+01 -4.626528e-02 # D_CAP + 5246 214 10 2.2087 4.457131e+00 -1.520633e+01 7.371639e-01 # D_CAM + 5247 214 9 2.2087 3.184006e+00 -1.497610e+01 5.976478e-02 # D_CAO + 5248 214 12 2.2087 1.808205e+00 -1.482694e+01 -2.095210e+00 # D_CTT + 5249 215 8 2.2087 8.293835e+00 -1.396326e+01 -1.118146e+01 # D_CAT + 5250 215 9 2.2087 9.077650e+00 -1.311373e+01 -1.193935e+01 # D_CAO + 5251 215 10 2.2087 1.044988e+01 -1.295071e+01 -1.158637e+01 # D_CAM + 5252 215 11 2.2087 1.097678e+01 -1.375011e+01 -1.057656e+01 # D_CAP + 5253 215 10 2.2087 1.023927e+01 -1.472651e+01 -9.980641e+00 # D_CAM + 5254 215 9 2.2087 8.942936e+00 -1.486015e+01 -1.019530e+01 # D_CAO + 5255 215 12 2.2087 6.794007e+00 -1.416165e+01 -1.147805e+01 # D_CTT + 5256 216 8 2.2087 -1.034642e+01 8.103303e+00 3.442426e+00 # D_CAT + 5257 216 9 2.2087 -9.516858e+00 8.354000e+00 4.590770e+00 # D_CAO + 5258 216 10 2.2087 -8.316659e+00 7.714512e+00 4.708522e+00 # D_CAM + 5259 216 11 2.2087 -7.938255e+00 6.801716e+00 3.690102e+00 # D_CAP + 5260 216 10 2.2087 -8.700975e+00 6.576191e+00 2.564723e+00 # D_CAM + 5261 216 9 2.2087 -9.933021e+00 7.278027e+00 2.566319e+00 # D_CAO + 5262 216 12 2.2087 -1.161287e+01 8.826287e+00 3.351198e+00 # D_CTT + 5263 217 8 2.2087 -1.000682e+01 4.160452e+00 8.205291e+00 # D_CAT + 5264 217 9 2.2087 -1.129504e+01 3.791297e+00 7.601569e+00 # D_CAO + 5265 217 10 2.2087 -1.238055e+01 4.817779e+00 7.816578e+00 # D_CAM + 5266 217 11 2.2087 -1.223423e+01 5.956179e+00 8.608032e+00 # D_CAP + 5267 217 10 2.2087 -1.085006e+01 6.247771e+00 9.269306e+00 # D_CAM + 5268 217 9 2.2087 -9.871040e+00 5.403354e+00 8.998835e+00 # D_CAO + 5269 217 12 2.2087 -8.910084e+00 3.204930e+00 7.949938e+00 # D_CTT + 5270 218 8 2.2087 -1.854840e+00 1.427367e+01 -8.983130e+00 # D_CAT + 5271 218 9 2.2087 -2.569236e+00 1.306781e+01 -9.144750e+00 # D_CAO + 5272 218 10 2.2087 -2.720291e+00 1.263917e+01 -1.047058e+01 # D_CAM + 5273 218 11 2.2087 -2.291659e+00 1.331529e+01 -1.157061e+01 # D_CAP + 5274 218 10 2.2087 -1.491432e+00 1.454373e+01 -1.131995e+01 # D_CAM + 5275 218 9 2.2087 -1.225512e+00 1.517699e+01 -1.007718e+01 # D_CAO + 5276 218 12 2.2087 -1.621750e+00 1.471507e+01 -7.403435e+00 # D_CTT + 5277 219 8 2.2087 -5.272813e+00 2.432609e+00 -1.118582e+01 # D_CAT + 5278 219 9 2.2087 -6.109795e+00 2.526224e+00 -1.239352e+01 # D_CAO + 5279 219 10 2.2087 -6.235446e+00 3.781293e+00 -1.291095e+01 # D_CAM + 5280 219 11 2.2087 -5.657623e+00 4.902596e+00 -1.225560e+01 # D_CAP + 5281 219 10 2.2087 -4.785703e+00 4.775213e+00 -1.126911e+01 # D_CAM + 5282 219 9 2.2087 -4.732719e+00 3.451016e+00 -1.068578e+01 # D_CAO + 5283 219 12 2.2087 -5.050653e+00 1.030869e+00 -1.055835e+01 # D_CTT + 5284 220 8 2.2087 -2.334504e+00 1.503204e+01 8.926139e+00 # D_CAT + 5285 220 9 2.2087 -3.732782e+00 1.502347e+01 8.956799e+00 # D_CAO + 5286 220 10 2.2087 -4.367687e+00 1.515854e+01 1.014777e+01 # D_CAM + 5287 220 11 2.2087 -3.688670e+00 1.538357e+01 1.135796e+01 # D_CAP + 5288 220 10 2.2087 -2.276962e+00 1.526109e+01 1.139102e+01 # D_CAM + 5289 220 9 2.2087 -1.624563e+00 1.522291e+01 1.016419e+01 # D_CAO + 5290 220 12 2.2087 -1.624241e+00 1.490952e+01 7.578159e+00 # D_CTT + 5291 221 8 2.2087 -9.357711e+00 1.205043e+01 -3.287511e+00 # D_CAT + 5292 221 9 2.2087 -8.781205e+00 1.281711e+01 -2.280320e+00 # D_CAO + 5293 221 10 2.2087 -8.120687e+00 1.212690e+01 -1.230345e+00 # D_CAM + 5294 221 11 2.2087 -7.892108e+00 1.076476e+01 -1.311680e+00 # D_CAP + 5295 221 10 2.2087 -8.367627e+00 1.010880e+01 -2.467131e+00 # D_CAM + 5296 221 9 2.2087 -9.059939e+00 1.066981e+01 -3.377894e+00 # D_CAO + 5297 221 12 2.2087 -1.005950e+01 1.284263e+01 -4.464017e+00 # D_CTT + 5298 222 8 2.2087 -6.549389e+00 -9.882588e+00 1.173783e+01 # D_CAT + 5299 222 9 2.2087 -7.314556e+00 -8.921057e+00 1.233786e+01 # D_CAO + 5300 222 10 2.2087 -6.675831e+00 -7.711675e+00 1.272864e+01 # D_CAM + 5301 222 11 2.2087 -5.308327e+00 -7.546752e+00 1.253247e+01 # D_CAP + 5302 222 10 2.2087 -4.571626e+00 -8.645219e+00 1.201476e+01 # D_CAM + 5303 222 9 2.2087 -5.148680e+00 -9.786149e+00 1.157653e+01 # D_CAO + 5304 222 12 2.2087 -7.082962e+00 -1.125281e+01 1.131193e+01 # D_CTT + 5305 223 8 2.2087 8.407541e+00 8.914565e+00 -1.033921e+01 # D_CAT + 5306 223 9 2.2087 7.699471e+00 1.000688e+01 -1.010580e+01 # D_CAO + 5307 223 10 2.2087 8.264619e+00 1.135780e+01 -1.047029e+01 # D_CAM + 5308 223 11 2.2087 9.519311e+00 1.139252e+01 -1.097242e+01 # D_CAP + 5309 223 10 2.2087 1.021440e+01 1.018562e+01 -1.116237e+01 # D_CAM + 5310 223 9 2.2087 9.735266e+00 9.002292e+00 -1.089479e+01 # D_CAO + 5311 223 12 2.2087 7.837926e+00 7.568653e+00 -1.001090e+01 # D_CTT + 5312 224 8 2.2087 2.928557e+00 -5.427658e+00 1.380824e+01 # D_CAT + 5313 224 9 2.2087 3.159373e+00 -6.692299e+00 1.319895e+01 # D_CAO + 5314 224 10 2.2087 4.260126e+00 -7.009423e+00 1.214286e+01 # D_CAM + 5315 224 11 2.2087 4.852643e+00 -5.812289e+00 1.185157e+01 # D_CAP + 5316 224 10 2.2087 4.710823e+00 -4.523268e+00 1.233226e+01 # D_CAM + 5317 224 9 2.2087 3.737856e+00 -4.426029e+00 1.330376e+01 # D_CAO + 5318 224 12 2.2087 1.958851e+00 -5.067170e+00 1.482003e+01 # D_CTT + 5319 225 8 2.2087 2.058439e+00 1.222933e+01 3.291427e+00 # D_CAT + 5320 225 9 2.2087 2.077993e+00 1.278387e+01 4.575313e+00 # D_CAO + 5321 225 10 2.2087 9.602254e-01 1.323426e+01 5.148716e+00 # D_CAM + 5322 225 11 2.2087 -3.024706e-01 1.323380e+01 4.491940e+00 # D_CAP + 5323 225 10 2.2087 -4.507221e-01 1.283600e+01 3.221105e+00 # D_CAM + 5324 225 9 2.2087 8.348434e-01 1.240571e+01 2.538471e+00 # D_CAO + 5325 225 12 2.2087 3.222855e+00 1.175891e+01 2.542617e+00 # D_CTT + 5326 226 8 2.2087 -1.374847e+01 -3.318239e+00 1.402769e+01 # D_CAT + 5327 226 9 2.2087 -1.462408e+01 -2.462677e+00 1.350088e+01 # D_CAO + 5328 226 10 2.2087 -1.422236e+01 -1.450363e+00 1.274820e+01 # D_CAM + 5329 226 11 2.2087 -1.290175e+01 -1.321078e+00 1.259469e+01 # D_CAP + 5330 226 10 2.2087 -1.192759e+01 -2.106684e+00 1.310926e+01 # D_CAM + 5331 226 9 2.2087 -1.250794e+01 -3.041139e+00 1.397382e+01 # D_CAO + 5332 226 12 2.2087 -1.426364e+01 -4.425590e+00 1.491211e+01 # D_CTT + 5333 227 8 2.2087 -1.040368e+01 -8.231341e+00 -8.538576e+00 # D_CAT + 5334 227 9 2.2087 -1.115665e+01 -7.124985e+00 -8.075618e+00 # D_CAO + 5335 227 10 2.2087 -1.259541e+01 -7.308156e+00 -7.823020e+00 # D_CAM + 5336 227 11 2.2087 -1.313782e+01 -8.587308e+00 -7.828948e+00 # D_CAP + 5337 227 10 2.2087 -1.242203e+01 -9.709983e+00 -8.156381e+00 # D_CAM + 5338 227 9 2.2087 -1.103947e+01 -9.519872e+00 -8.560259e+00 # D_CAO + 5339 227 12 2.2087 -8.878651e+00 -8.209891e+00 -8.726110e+00 # D_CTT + 5340 228 8 2.2087 -7.093208e+00 1.252862e+01 -1.439457e+01 # D_CAT + 5341 228 9 2.2087 -6.191012e+00 1.246731e+01 -1.328018e+01 # D_CAO + 5342 228 10 2.2087 -5.442825e+00 1.332699e+01 -1.274437e+01 # D_CAM + 5343 228 11 2.2087 -5.479652e+00 1.460231e+01 -1.349917e+01 # D_CAP + 5344 228 10 2.2087 -6.218858e+00 1.491038e+01 -1.450818e+01 # D_CAM + 5345 228 9 2.2087 -7.045685e+00 1.376969e+01 -1.508797e+01 # D_CAO + 5346 228 12 2.2087 -7.983765e+00 1.148472e+01 -1.480576e+01 # D_CTT + 5347 229 8 2.2087 -1.353022e+01 6.773639e+00 1.150114e+01 # D_CAT + 5348 229 9 2.2087 -1.358116e+01 8.198620e+00 1.185732e+01 # D_CAO + 5349 229 10 2.2087 -1.240680e+01 8.890920e+00 1.245975e+01 # D_CAM + 5350 229 11 2.2087 -1.124742e+01 8.244956e+00 1.256218e+01 # D_CAP + 5351 229 10 2.2087 -1.136043e+01 6.807188e+00 1.228419e+01 # D_CAM + 5352 229 9 2.2087 -1.232769e+01 6.239406e+00 1.166950e+01 # D_CAO + 5353 229 12 2.2087 -1.474923e+01 6.043922e+00 1.091664e+01 # D_CTT + 5354 230 8 2.2087 1.493642e+01 -1.159314e+01 1.283614e+01 # D_CAT + 5355 230 9 2.2087 1.478854e+01 -1.245973e+01 1.173468e+01 # D_CAO + 5356 230 10 2.2087 1.490579e+01 -1.193686e+01 1.043956e+01 # D_CAM + 5357 230 11 2.2087 1.516104e+01 -1.070056e+01 1.013260e+01 # D_CAP + 5358 230 10 2.2087 1.543294e+01 -9.723725e+00 1.122320e+01 # D_CAM + 5359 230 9 2.2087 1.522766e+01 -1.019768e+01 1.249349e+01 # D_CAO + 5360 230 12 2.2087 1.472479e+01 -1.201165e+01 1.422658e+01 # D_CTT + 5361 231 8 2.2087 -5.111982e+00 1.504261e+01 1.336915e+00 # D_CAT + 5362 231 9 2.2087 -5.441783e+00 1.510972e+01 -4.160801e-02 # D_CAO + 5363 231 10 2.2087 -6.642465e+00 1.517644e+01 -4.566855e-01 # D_CAM + 5364 231 11 2.2087 -7.757924e+00 1.516105e+01 4.856221e-01 # D_CAP + 5365 231 10 2.2087 -7.383029e+00 1.522638e+01 1.916164e+00 # D_CAM + 5366 231 9 2.2087 -6.090247e+00 1.526175e+01 2.232054e+00 # D_CAO + 5367 231 12 2.2087 -3.709675e+00 1.501596e+01 1.729196e+00 # D_CTT + 5368 232 8 2.2087 -1.397005e+01 -9.191848e+00 7.183934e+00 # D_CAT + 5369 232 9 2.2087 -1.494218e+01 -8.210520e+00 7.068252e+00 # D_CAO + 5370 232 10 2.2087 -1.513375e+01 -7.544109e+00 5.800016e+00 # D_CAM + 5371 232 11 2.2087 -1.459987e+01 -7.954140e+00 4.734319e+00 # D_CAP + 5372 232 10 2.2087 -1.360034e+01 -9.045343e+00 4.829405e+00 # D_CAM + 5373 232 9 2.2087 -1.312209e+01 -9.533251e+00 5.979198e+00 # D_CAO + 5374 232 12 2.2087 -1.370593e+01 -9.855364e+00 8.436243e+00 # D_CTT + 5375 233 8 2.2087 -6.002585e+00 8.295902e+00 -1.335513e+01 # D_CAT + 5376 233 9 2.2087 -5.893924e+00 7.557141e+00 -1.457448e+01 # D_CAO + 5377 233 10 2.2087 -7.077098e+00 7.245016e+00 -1.532406e+01 # D_CAM + 5378 233 11 2.2087 -8.293304e+00 7.765539e+00 -1.470082e+01 # D_CAP + 5379 233 10 2.2087 -8.292411e+00 8.493813e+00 -1.359220e+01 # D_CAM + 5380 233 9 2.2087 -7.130850e+00 8.783416e+00 -1.279588e+01 # D_CAO + 5381 233 12 2.2087 -4.570407e+00 8.594165e+00 -1.264522e+01 # D_CTT + 5382 234 8 2.2087 1.100886e+01 -1.807133e+00 3.722432e+00 # D_CAT + 5383 234 9 2.2087 9.877484e+00 -8.683700e-01 3.778318e+00 # D_CAO + 5384 234 10 2.2087 9.453603e+00 -3.202617e-01 2.651475e+00 # D_CAM + 5385 234 11 2.2087 9.958439e+00 -8.149535e-01 1.333490e+00 # D_CAP + 5386 234 10 2.2087 1.088478e+01 -1.675945e+00 1.325426e+00 # D_CAM + 5387 234 9 2.2087 1.141330e+01 -2.176610e+00 2.410654e+00 # D_CAO + 5388 234 12 2.2087 1.161465e+01 -2.444622e+00 4.984389e+00 # D_CTT + 5389 235 8 2.2087 9.287015e+00 -4.147660e+00 2.490864e+00 # D_CAT + 5390 235 9 2.2087 8.505739e+00 -3.480493e+00 3.381528e+00 # D_CAO + 5391 235 10 2.2087 7.911578e+00 -2.238611e+00 3.016981e+00 # D_CAM + 5392 235 11 2.2087 7.867705e+00 -2.033014e+00 1.643058e+00 # D_CAP + 5393 235 10 2.2087 8.510002e+00 -2.817582e+00 6.720594e-01 # D_CAM + 5394 235 9 2.2087 9.248737e+00 -3.833836e+00 1.142352e+00 # D_CAO + 5395 235 12 2.2087 1.011786e+01 -5.386981e+00 2.844838e+00 # D_CTT + 5396 236 8 2.2087 -8.201316e+00 -2.622521e+00 7.377563e+00 # D_CAT + 5397 236 9 2.2087 -7.033280e+00 -3.416982e+00 7.329422e+00 # D_CAO + 5398 236 10 2.2087 -5.836616e+00 -2.787030e+00 7.386030e+00 # D_CAM + 5399 236 11 2.2087 -5.748764e+00 -1.394657e+00 7.307601e+00 # D_CAP + 5400 236 10 2.2087 -6.904863e+00 -6.851089e-01 7.342441e+00 # D_CAM + 5401 236 9 2.2087 -8.111541e+00 -1.211552e+00 7.370135e+00 # D_CAO + 5402 236 12 2.2087 -9.590399e+00 -3.243602e+00 7.322751e+00 # D_CTT + 5403 237 8 2.2087 1.486546e+01 1.395585e+01 4.972054e+00 # D_CAT + 5404 237 9 2.2087 1.424020e+01 1.270587e+01 5.119212e+00 # D_CAO + 5405 237 10 2.2087 1.395643e+01 1.216409e+01 6.357931e+00 # D_CAM + 5406 237 11 2.2087 1.426250e+01 1.298234e+01 7.484718e+00 # D_CAP + 5407 237 10 2.2087 1.485759e+01 1.425193e+01 7.389751e+00 # D_CAM + 5408 237 9 2.2087 1.517062e+01 1.472740e+01 6.136840e+00 # D_CAO + 5409 237 12 2.2087 1.510920e+01 1.455280e+01 3.522455e+00 # D_CTT + 5410 238 8 2.2087 2.343596e+00 -1.383656e+01 -1.343674e+01 # D_CAT + 5411 238 9 2.2087 2.220679e+00 -1.255330e+01 -1.399961e+01 # D_CAO + 5412 238 10 2.2087 1.235748e+00 -1.219098e+01 -1.493307e+01 # D_CAM + 5413 238 11 2.2087 4.017199e-01 -1.308286e+01 -1.542176e+01 # D_CAP + 5414 238 10 2.2087 3.136090e-01 -1.452389e+01 -1.483534e+01 # D_CAM + 5415 238 9 2.2087 1.542813e+00 -1.485463e+01 -1.393034e+01 # D_CAO + 5416 238 12 2.2087 3.448284e+00 -1.422913e+01 -1.240519e+01 # D_CTT + 5417 239 8 2.2087 -1.361716e+01 -1.239858e+01 -1.432214e+01 # D_CAT + 5418 239 9 2.2087 -1.241296e+01 -1.285845e+01 -1.497254e+01 # D_CAO + 5419 239 10 2.2087 -1.221114e+01 -1.414586e+01 -1.521048e+01 # D_CAM + 5420 239 11 2.2087 -1.315355e+01 -1.511240e+01 -1.473857e+01 # D_CAP + 5421 239 10 2.2087 -1.423857e+01 -1.471349e+01 -1.406903e+01 # D_CAM + 5422 239 9 2.2087 -1.452240e+01 -1.330808e+01 -1.413140e+01 # D_CAO + 5423 239 12 2.2087 -1.400460e+01 -1.090814e+01 -1.423181e+01 # D_CTT + 5424 240 8 2.2087 1.367709e+01 -1.308313e+01 -1.392884e+01 # D_CAT + 5425 240 9 2.2087 1.235844e+01 -1.322201e+01 -1.435306e+01 # D_CAO + 5426 240 10 2.2087 1.163045e+01 -1.425149e+01 -1.366813e+01 # D_CAM + 5427 240 11 2.2087 1.208356e+01 -1.503933e+01 -1.262457e+01 # D_CAP + 5428 240 10 2.2087 1.336080e+01 -1.477466e+01 -1.220710e+01 # D_CAM + 5429 240 9 2.2087 1.420808e+01 -1.382513e+01 -1.292373e+01 # D_CAO + 5430 240 12 2.2087 1.446904e+01 -1.208123e+01 -1.471073e+01 # D_CTT + 5431 241 8 2.2087 -6.322220e+00 -4.074047e+00 -1.201631e+00 # D_CAT + 5432 241 9 2.2087 -6.297812e+00 -2.887296e+00 -1.825460e+00 # D_CAO + 5433 241 10 2.2087 -6.693334e+00 -1.643870e+00 -1.179046e+00 # D_CAM + 5434 241 11 2.2087 -7.016393e+00 -1.776177e+00 1.075219e-01 # D_CAP + 5435 241 10 2.2087 -7.006984e+00 -3.016505e+00 7.660013e-01 # D_CAM + 5436 241 9 2.2087 -6.692231e+00 -4.129667e+00 7.089882e-02 # D_CAO + 5437 241 12 2.2087 -5.820213e+00 -5.337173e+00 -1.864558e+00 # D_CTT + 5438 242 8 2.2087 -1.218640e+01 1.323032e+01 3.847765e+00 # D_CAT + 5439 242 9 2.2087 -1.321345e+01 1.409786e+01 3.222086e+00 # D_CAO + 5440 242 10 2.2087 -1.294151e+01 1.472669e+01 1.997067e+00 # D_CAM + 5441 242 11 2.2087 -1.165245e+01 1.452257e+01 1.407140e+00 # D_CAP + 5442 242 10 2.2087 -1.066292e+01 1.369351e+01 2.123710e+00 # D_CAM + 5443 242 9 2.2087 -1.094331e+01 1.307198e+01 3.290660e+00 # D_CAO + 5444 242 12 2.2087 -1.249691e+01 1.266221e+01 5.157830e+00 # D_CTT + 5445 243 8 2.2087 1.352012e+01 -1.509216e+01 8.050818e+00 # D_CAT + 5446 243 9 2.2087 1.321516e+01 -1.512517e+01 9.367996e+00 # D_CAO + 5447 243 10 2.2087 1.196324e+01 -1.528761e+01 9.736434e+00 # D_CAM + 5448 243 11 2.2087 1.083104e+01 -1.531602e+01 8.981337e+00 # D_CAP + 5449 243 10 2.2087 1.116306e+01 -1.545642e+01 7.516182e+00 # D_CAM + 5450 243 9 2.2087 1.240250e+01 -1.520180e+01 7.019384e+00 # D_CAO + 5451 243 12 2.2087 1.487835e+01 -1.495351e+01 7.620551e+00 # D_CTT + 5452 244 8 2.2087 -1.185496e+01 -8.331697e+00 -1.244216e+01 # D_CAT + 5453 244 9 2.2087 -1.128413e+01 -9.050332e+00 -1.336363e+01 # D_CAO + 5454 244 10 2.2087 -1.096248e+01 -8.497985e+00 -1.467055e+01 # D_CAM + 5455 244 11 2.2087 -1.119175e+01 -7.116185e+00 -1.477078e+01 # D_CAP + 5456 244 10 2.2087 -1.170704e+01 -6.308033e+00 -1.372585e+01 # D_CAM + 5457 244 9 2.2087 -1.205437e+01 -6.878266e+00 -1.253006e+01 # D_CAO + 5458 244 12 2.2087 -1.221868e+01 -8.959594e+00 -1.106382e+01 # D_CTT + 5459 245 8 2.2087 -4.347585e-01 9.782605e+00 1.493943e+01 # D_CAT + 5460 245 9 2.2087 8.666260e-01 9.115717e+00 1.498124e+01 # D_CAO + 5461 245 10 2.2087 8.132240e-01 7.692018e+00 1.506138e+01 # D_CAM + 5462 245 11 2.2087 -3.668037e-01 6.997927e+00 1.510646e+01 # D_CAP + 5463 245 10 2.2087 -1.624421e+00 7.738805e+00 1.503319e+01 # D_CAM + 5464 245 9 2.2087 -1.588808e+00 9.138814e+00 1.501259e+01 # D_CAO + 5465 245 12 2.2087 -4.229331e-01 1.134430e+01 1.475890e+01 # D_CTT + 5466 246 8 2.2087 -7.740431e+00 -1.093473e+01 8.336567e+00 # D_CAT + 5467 246 9 2.2087 -7.517798e+00 -9.753006e+00 9.026321e+00 # D_CAO + 5468 246 10 2.2087 -6.252145e+00 -9.279280e+00 9.115355e+00 # D_CAM + 5469 246 11 2.2087 -5.008702e+00 -1.003992e+01 8.728596e+00 # D_CAP + 5470 246 10 2.2087 -5.302619e+00 -1.123347e+01 8.060073e+00 # D_CAM + 5471 246 9 2.2087 -6.667782e+00 -1.174004e+01 7.956447e+00 # D_CAO + 5472 246 12 2.2087 -9.182492e+00 -1.152168e+01 8.221235e+00 # D_CTT + 5473 247 8 2.2087 1.432073e+01 -8.248230e+00 -9.498198e+00 # D_CAT + 5474 247 9 2.2087 1.508514e+01 -8.588131e+00 -1.046142e+01 # D_CAO + 5475 247 10 2.2087 1.527315e+01 -9.876663e+00 -1.103009e+01 # D_CAM + 5476 247 11 2.2087 1.458495e+01 -1.083642e+01 -1.052680e+01 # D_CAP + 5477 247 10 2.2087 1.373412e+01 -1.066599e+01 -9.402908e+00 # D_CAM + 5478 247 9 2.2087 1.368355e+01 -9.458387e+00 -8.898983e+00 # D_CAO + 5479 247 12 2.2087 1.420682e+01 -6.917659e+00 -8.798686e+00 # D_CTT + 5480 248 8 2.2087 -8.262679e+00 -1.167301e+01 5.505797e-01 # D_CAT + 5481 248 9 2.2087 -8.080453e+00 -1.030238e+01 1.637916e-01 # D_CAO + 5482 248 10 2.2087 -9.094984e+00 -9.564139e+00 5.838292e-02 # D_CAM + 5483 248 11 2.2087 -1.045439e+01 -9.876541e+00 3.983904e-01 # D_CAP + 5484 248 10 2.2087 -1.067118e+01 -1.122414e+01 7.187855e-01 # D_CAM + 5485 248 9 2.2087 -9.494972e+00 -1.215340e+01 9.023470e-01 # D_CAO + 5486 248 12 2.2087 -6.960211e+00 -1.244279e+01 8.112205e-01 # D_CTT + 5487 249 8 2.2087 1.383956e+01 1.394031e+01 -7.292000e-01 # D_CAT + 5488 249 9 2.2087 1.433083e+01 1.268528e+01 -1.534721e-01 # D_CAO + 5489 249 10 2.2087 1.381572e+01 1.236841e+01 1.053885e+00 # D_CAM + 5490 249 11 2.2087 1.269828e+01 1.296796e+01 1.546643e+00 # D_CAP + 5491 249 10 2.2087 1.217562e+01 1.416816e+01 1.053433e+00 # D_CAM + 5492 249 9 2.2087 1.280102e+01 1.468658e+01 -1.843564e-01 # D_CAO + 5493 249 12 2.2087 1.459827e+01 1.448216e+01 -1.899157e+00 # D_CTT + 5494 250 8 2.2087 3.313614e+00 2.845900e+00 9.596822e+00 # D_CAT + 5495 250 9 2.2087 4.138591e+00 2.164915e+00 8.722747e+00 # D_CAO + 5496 250 10 2.2087 3.975990e+00 7.805009e-01 8.373591e+00 # D_CAM + 5497 250 11 2.2087 2.781076e+00 1.550901e-01 8.830840e+00 # D_CAP + 5498 250 10 2.2087 1.850421e+00 9.092838e-01 9.625547e+00 # D_CAM + 5499 250 9 2.2087 2.158912e+00 2.183161e+00 1.006448e+01 # D_CAO + 5500 250 12 2.2087 3.616065e+00 4.258063e+00 9.990509e+00 # D_CTT + +Bonds + + 1 1 1 2 # CAT-CAO + 2 2 1 7 # CAT-CTT + 3 1 1 6 # CAT-CAO + 4 3 2 3 # CAO-CAM + 5 4 2 8 # CAO-HAT + 6 5 3 4 # CAM-CAP + 7 6 3 9 # CAM-HAT + 8 5 4 5 # CAP-CAM + 9 7 4 10 # CAP-HAT + 10 3 5 6 # CAM-CAO + 11 6 5 11 # CAM-HAT + 12 4 6 12 # CAO-HAT + 13 8 7 13 # CTT-HT + 14 8 7 14 # CTT-HT + 15 8 7 15 # CTT-HT + 16 1 16 17 # CAT-CAO + 17 2 16 22 # CAT-CTT + 18 1 16 21 # CAT-CAO + 19 3 17 18 # CAO-CAM + 20 4 17 23 # CAO-HAT + 21 5 18 19 # CAM-CAP + 22 6 18 24 # CAM-HAT + 23 5 19 20 # CAP-CAM + 24 7 19 25 # CAP-HAT + 25 3 20 21 # CAM-CAO + 26 6 20 26 # CAM-HAT + 27 4 21 27 # CAO-HAT 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1388 # CAO-HAT + 1386 5 1383 1384 # CAM-CAP + 1387 6 1383 1389 # CAM-HAT + 1388 5 1384 1385 # CAP-CAM + 1389 7 1384 1390 # CAP-HAT + 1390 3 1385 1386 # CAM-CAO + 1391 6 1385 1391 # CAM-HAT + 1392 4 1386 1392 # CAO-HAT + 1393 8 1387 1393 # CTT-HT + 1394 8 1387 1394 # CTT-HT + 1395 8 1387 1395 # CTT-HT + 1396 1 1396 1397 # CAT-CAO + 1397 2 1396 1402 # CAT-CTT + 1398 1 1396 1401 # CAT-CAO + 1399 3 1397 1398 # CAO-CAM + 1400 4 1397 1403 # CAO-HAT + 1401 5 1398 1399 # CAM-CAP + 1402 6 1398 1404 # CAM-HAT + 1403 5 1399 1400 # CAP-CAM + 1404 7 1399 1405 # CAP-HAT + 1405 3 1400 1401 # CAM-CAO + 1406 6 1400 1406 # CAM-HAT + 1407 4 1401 1407 # CAO-HAT + 1408 8 1402 1408 # CTT-HT + 1409 8 1402 1409 # CTT-HT + 1410 8 1402 1410 # CTT-HT + 1411 1 1411 1412 # CAT-CAO + 1412 2 1411 1417 # CAT-CTT + 1413 1 1411 1416 # CAT-CAO + 1414 3 1412 1413 # CAO-CAM + 1415 4 1412 1418 # CAO-HAT + 1416 5 1413 1414 # CAM-CAP + 1417 6 1413 1419 # CAM-HAT + 1418 5 1414 1415 # CAP-CAM + 1419 7 1414 1420 # CAP-HAT + 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1488 # CAO-CAM + 1490 4 1487 1493 # CAO-HAT + 1491 5 1488 1489 # CAM-CAP + 1492 6 1488 1494 # CAM-HAT + 1493 5 1489 1490 # CAP-CAM + 1494 7 1489 1495 # CAP-HAT + 1495 3 1490 1491 # CAM-CAO + 1496 6 1490 1496 # CAM-HAT + 1497 4 1491 1497 # CAO-HAT + 1498 8 1492 1498 # CTT-HT + 1499 8 1492 1499 # CTT-HT + 1500 8 1492 1500 # CTT-HT + 1501 1 1501 1502 # CAT-CAO + 1502 2 1501 1507 # CAT-CTT + 1503 1 1501 1506 # CAT-CAO + 1504 3 1502 1503 # CAO-CAM + 1505 4 1502 1508 # CAO-HAT + 1506 5 1503 1504 # CAM-CAP + 1507 6 1503 1509 # CAM-HAT + 1508 5 1504 1505 # CAP-CAM + 1509 7 1504 1510 # CAP-HAT + 1510 3 1505 1506 # CAM-CAO + 1511 6 1505 1511 # CAM-HAT + 1512 4 1506 1512 # CAO-HAT + 1513 8 1507 1513 # CTT-HT + 1514 8 1507 1514 # CTT-HT + 1515 8 1507 1515 # CTT-HT + 1516 1 1516 1517 # CAT-CAO + 1517 2 1516 1522 # CAT-CTT + 1518 1 1516 1521 # CAT-CAO + 1519 3 1517 1518 # CAO-CAM + 1520 4 1517 1523 # CAO-HAT + 1521 5 1518 1519 # CAM-CAP + 1522 6 1518 1524 # CAM-HAT + 1523 5 1519 1520 # CAP-CAM + 1524 7 1519 1525 # CAP-HAT + 1525 3 1520 1521 # CAM-CAO + 1526 6 1520 1526 # CAM-HAT + 1527 4 1521 1527 # CAO-HAT + 1528 8 1522 1528 # CTT-HT + 1529 8 1522 1529 # CTT-HT + 1530 8 1522 1530 # CTT-HT + 1531 1 1531 1532 # CAT-CAO + 1532 2 1531 1537 # CAT-CTT + 1533 1 1531 1536 # CAT-CAO + 1534 3 1532 1533 # CAO-CAM + 1535 4 1532 1538 # CAO-HAT + 1536 5 1533 1534 # CAM-CAP + 1537 6 1533 1539 # CAM-HAT + 1538 5 1534 1535 # CAP-CAM + 1539 7 1534 1540 # CAP-HAT + 1540 3 1535 1536 # CAM-CAO + 1541 6 1535 1541 # CAM-HAT + 1542 4 1536 1542 # CAO-HAT + 1543 8 1537 1543 # CTT-HT + 1544 8 1537 1544 # CTT-HT + 1545 8 1537 1545 # CTT-HT + 1546 1 1546 1547 # CAT-CAO + 1547 2 1546 1552 # CAT-CTT + 1548 1 1546 1551 # CAT-CAO + 1549 3 1547 1548 # CAO-CAM + 1550 4 1547 1553 # CAO-HAT + 1551 5 1548 1549 # CAM-CAP + 1552 6 1548 1554 # CAM-HAT + 1553 5 1549 1550 # CAP-CAM + 1554 7 1549 1555 # CAP-HAT + 1555 3 1550 1551 # CAM-CAO + 1556 6 1550 1556 # CAM-HAT + 1557 4 1551 1557 # CAO-HAT + 1558 8 1552 1558 # CTT-HT + 1559 8 1552 1559 # CTT-HT + 1560 8 1552 1560 # CTT-HT + 1561 1 1561 1562 # CAT-CAO + 1562 2 1561 1567 # CAT-CTT + 1563 1 1561 1566 # CAT-CAO + 1564 3 1562 1563 # CAO-CAM + 1565 4 1562 1568 # CAO-HAT + 1566 5 1563 1564 # CAM-CAP + 1567 6 1563 1569 # CAM-HAT + 1568 5 1564 1565 # CAP-CAM + 1569 7 1564 1570 # CAP-HAT + 1570 3 1565 1566 # CAM-CAO + 1571 6 1565 1571 # CAM-HAT + 1572 4 1566 1572 # CAO-HAT + 1573 8 1567 1573 # CTT-HT + 1574 8 1567 1574 # CTT-HT + 1575 8 1567 1575 # CTT-HT + 1576 1 1576 1577 # CAT-CAO + 1577 2 1576 1582 # CAT-CTT + 1578 1 1576 1581 # CAT-CAO + 1579 3 1577 1578 # CAO-CAM + 1580 4 1577 1583 # CAO-HAT + 1581 5 1578 1579 # CAM-CAP + 1582 6 1578 1584 # CAM-HAT + 1583 5 1579 1580 # CAP-CAM + 1584 7 1579 1585 # CAP-HAT + 1585 3 1580 1581 # CAM-CAO + 1586 6 1580 1586 # CAM-HAT + 1587 4 1581 1587 # CAO-HAT + 1588 8 1582 1588 # CTT-HT + 1589 8 1582 1589 # CTT-HT + 1590 8 1582 1590 # CTT-HT + 1591 1 1591 1592 # CAT-CAO + 1592 2 1591 1597 # CAT-CTT + 1593 1 1591 1596 # CAT-CAO + 1594 3 1592 1593 # CAO-CAM + 1595 4 1592 1598 # CAO-HAT + 1596 5 1593 1594 # CAM-CAP + 1597 6 1593 1599 # CAM-HAT + 1598 5 1594 1595 # CAP-CAM + 1599 7 1594 1600 # CAP-HAT + 1600 3 1595 1596 # CAM-CAO + 1601 6 1595 1601 # CAM-HAT + 1602 4 1596 1602 # CAO-HAT + 1603 8 1597 1603 # CTT-HT + 1604 8 1597 1604 # CTT-HT + 1605 8 1597 1605 # CTT-HT + 1606 1 1606 1607 # CAT-CAO + 1607 2 1606 1612 # CAT-CTT + 1608 1 1606 1611 # CAT-CAO + 1609 3 1607 1608 # CAO-CAM + 1610 4 1607 1613 # CAO-HAT + 1611 5 1608 1609 # CAM-CAP + 1612 6 1608 1614 # CAM-HAT + 1613 5 1609 1610 # CAP-CAM + 1614 7 1609 1615 # CAP-HAT + 1615 3 1610 1611 # CAM-CAO + 1616 6 1610 1616 # CAM-HAT + 1617 4 1611 1617 # CAO-HAT + 1618 8 1612 1618 # CTT-HT + 1619 8 1612 1619 # CTT-HT + 1620 8 1612 1620 # CTT-HT + 1621 1 1621 1622 # CAT-CAO + 1622 2 1621 1627 # CAT-CTT + 1623 1 1621 1626 # CAT-CAO + 1624 3 1622 1623 # CAO-CAM + 1625 4 1622 1628 # CAO-HAT + 1626 5 1623 1624 # CAM-CAP + 1627 6 1623 1629 # CAM-HAT + 1628 5 1624 1625 # CAP-CAM + 1629 7 1624 1630 # CAP-HAT + 1630 3 1625 1626 # CAM-CAO + 1631 6 1625 1631 # CAM-HAT + 1632 4 1626 1632 # CAO-HAT + 1633 8 1627 1633 # CTT-HT + 1634 8 1627 1634 # CTT-HT + 1635 8 1627 1635 # CTT-HT + 1636 1 1636 1637 # CAT-CAO + 1637 2 1636 1642 # CAT-CTT + 1638 1 1636 1641 # CAT-CAO + 1639 3 1637 1638 # CAO-CAM + 1640 4 1637 1643 # CAO-HAT + 1641 5 1638 1639 # CAM-CAP + 1642 6 1638 1644 # CAM-HAT + 1643 5 1639 1640 # CAP-CAM + 1644 7 1639 1645 # CAP-HAT + 1645 3 1640 1641 # CAM-CAO + 1646 6 1640 1646 # CAM-HAT + 1647 4 1641 1647 # CAO-HAT + 1648 8 1642 1648 # CTT-HT + 1649 8 1642 1649 # CTT-HT + 1650 8 1642 1650 # CTT-HT + 1651 1 1651 1652 # CAT-CAO + 1652 2 1651 1657 # CAT-CTT + 1653 1 1651 1656 # CAT-CAO + 1654 3 1652 1653 # CAO-CAM + 1655 4 1652 1658 # CAO-HAT + 1656 5 1653 1654 # CAM-CAP + 1657 6 1653 1659 # CAM-HAT + 1658 5 1654 1655 # CAP-CAM + 1659 7 1654 1660 # CAP-HAT + 1660 3 1655 1656 # CAM-CAO + 1661 6 1655 1661 # CAM-HAT + 1662 4 1656 1662 # CAO-HAT + 1663 8 1657 1663 # CTT-HT + 1664 8 1657 1664 # CTT-HT + 1665 8 1657 1665 # CTT-HT + 1666 1 1666 1667 # CAT-CAO + 1667 2 1666 1672 # CAT-CTT + 1668 1 1666 1671 # CAT-CAO + 1669 3 1667 1668 # CAO-CAM + 1670 4 1667 1673 # CAO-HAT + 1671 5 1668 1669 # CAM-CAP + 1672 6 1668 1674 # CAM-HAT + 1673 5 1669 1670 # CAP-CAM + 1674 7 1669 1675 # CAP-HAT + 1675 3 1670 1671 # CAM-CAO + 1676 6 1670 1676 # CAM-HAT + 1677 4 1671 1677 # CAO-HAT + 1678 8 1672 1678 # CTT-HT + 1679 8 1672 1679 # CTT-HT + 1680 8 1672 1680 # CTT-HT + 1681 1 1681 1682 # CAT-CAO + 1682 2 1681 1687 # CAT-CTT + 1683 1 1681 1686 # CAT-CAO + 1684 3 1682 1683 # CAO-CAM + 1685 4 1682 1688 # CAO-HAT + 1686 5 1683 1684 # CAM-CAP + 1687 6 1683 1689 # CAM-HAT + 1688 5 1684 1685 # CAP-CAM + 1689 7 1684 1690 # CAP-HAT + 1690 3 1685 1686 # CAM-CAO + 1691 6 1685 1691 # CAM-HAT + 1692 4 1686 1692 # CAO-HAT + 1693 8 1687 1693 # CTT-HT + 1694 8 1687 1694 # CTT-HT + 1695 8 1687 1695 # CTT-HT + 1696 1 1696 1697 # CAT-CAO + 1697 2 1696 1702 # CAT-CTT + 1698 1 1696 1701 # CAT-CAO + 1699 3 1697 1698 # CAO-CAM + 1700 4 1697 1703 # CAO-HAT + 1701 5 1698 1699 # CAM-CAP + 1702 6 1698 1704 # CAM-HAT + 1703 5 1699 1700 # CAP-CAM + 1704 7 1699 1705 # CAP-HAT + 1705 3 1700 1701 # CAM-CAO + 1706 6 1700 1706 # CAM-HAT + 1707 4 1701 1707 # CAO-HAT + 1708 8 1702 1708 # CTT-HT + 1709 8 1702 1709 # CTT-HT + 1710 8 1702 1710 # CTT-HT + 1711 1 1711 1712 # CAT-CAO + 1712 2 1711 1717 # CAT-CTT + 1713 1 1711 1716 # CAT-CAO + 1714 3 1712 1713 # CAO-CAM + 1715 4 1712 1718 # CAO-HAT + 1716 5 1713 1714 # CAM-CAP + 1717 6 1713 1719 # CAM-HAT + 1718 5 1714 1715 # CAP-CAM + 1719 7 1714 1720 # CAP-HAT + 1720 3 1715 1716 # CAM-CAO + 1721 6 1715 1721 # CAM-HAT + 1722 4 1716 1722 # CAO-HAT + 1723 8 1717 1723 # CTT-HT + 1724 8 1717 1724 # CTT-HT + 1725 8 1717 1725 # CTT-HT + 1726 1 1726 1727 # CAT-CAO + 1727 2 1726 1732 # CAT-CTT + 1728 1 1726 1731 # CAT-CAO + 1729 3 1727 1728 # CAO-CAM + 1730 4 1727 1733 # CAO-HAT + 1731 5 1728 1729 # CAM-CAP + 1732 6 1728 1734 # CAM-HAT + 1733 5 1729 1730 # CAP-CAM + 1734 7 1729 1735 # CAP-HAT + 1735 3 1730 1731 # CAM-CAO + 1736 6 1730 1736 # CAM-HAT + 1737 4 1731 1737 # CAO-HAT + 1738 8 1732 1738 # CTT-HT + 1739 8 1732 1739 # CTT-HT + 1740 8 1732 1740 # CTT-HT + 1741 1 1741 1742 # CAT-CAO + 1742 2 1741 1747 # CAT-CTT + 1743 1 1741 1746 # CAT-CAO + 1744 3 1742 1743 # CAO-CAM + 1745 4 1742 1748 # CAO-HAT + 1746 5 1743 1744 # CAM-CAP + 1747 6 1743 1749 # CAM-HAT + 1748 5 1744 1745 # CAP-CAM + 1749 7 1744 1750 # CAP-HAT + 1750 3 1745 1746 # CAM-CAO + 1751 6 1745 1751 # CAM-HAT + 1752 4 1746 1752 # CAO-HAT + 1753 8 1747 1753 # CTT-HT + 1754 8 1747 1754 # CTT-HT + 1755 8 1747 1755 # CTT-HT + 1756 1 1756 1757 # CAT-CAO + 1757 2 1756 1762 # CAT-CTT + 1758 1 1756 1761 # CAT-CAO + 1759 3 1757 1758 # CAO-CAM + 1760 4 1757 1763 # CAO-HAT + 1761 5 1758 1759 # CAM-CAP + 1762 6 1758 1764 # CAM-HAT + 1763 5 1759 1760 # CAP-CAM + 1764 7 1759 1765 # CAP-HAT + 1765 3 1760 1761 # CAM-CAO + 1766 6 1760 1766 # CAM-HAT + 1767 4 1761 1767 # CAO-HAT + 1768 8 1762 1768 # CTT-HT + 1769 8 1762 1769 # CTT-HT + 1770 8 1762 1770 # CTT-HT + 1771 1 1771 1772 # CAT-CAO + 1772 2 1771 1777 # CAT-CTT + 1773 1 1771 1776 # CAT-CAO + 1774 3 1772 1773 # CAO-CAM + 1775 4 1772 1778 # CAO-HAT + 1776 5 1773 1774 # CAM-CAP + 1777 6 1773 1779 # CAM-HAT + 1778 5 1774 1775 # CAP-CAM + 1779 7 1774 1780 # CAP-HAT + 1780 3 1775 1776 # CAM-CAO + 1781 6 1775 1781 # CAM-HAT + 1782 4 1776 1782 # CAO-HAT + 1783 8 1777 1783 # CTT-HT + 1784 8 1777 1784 # CTT-HT + 1785 8 1777 1785 # CTT-HT + 1786 1 1786 1787 # CAT-CAO + 1787 2 1786 1792 # CAT-CTT + 1788 1 1786 1791 # CAT-CAO + 1789 3 1787 1788 # CAO-CAM + 1790 4 1787 1793 # CAO-HAT + 1791 5 1788 1789 # CAM-CAP + 1792 6 1788 1794 # CAM-HAT + 1793 5 1789 1790 # CAP-CAM + 1794 7 1789 1795 # CAP-HAT + 1795 3 1790 1791 # CAM-CAO + 1796 6 1790 1796 # CAM-HAT + 1797 4 1791 1797 # CAO-HAT + 1798 8 1792 1798 # CTT-HT + 1799 8 1792 1799 # CTT-HT + 1800 8 1792 1800 # CTT-HT + 1801 1 1801 1802 # CAT-CAO + 1802 2 1801 1807 # CAT-CTT + 1803 1 1801 1806 # CAT-CAO + 1804 3 1802 1803 # CAO-CAM + 1805 4 1802 1808 # CAO-HAT + 1806 5 1803 1804 # CAM-CAP + 1807 6 1803 1809 # CAM-HAT + 1808 5 1804 1805 # CAP-CAM + 1809 7 1804 1810 # CAP-HAT + 1810 3 1805 1806 # CAM-CAO + 1811 6 1805 1811 # CAM-HAT + 1812 4 1806 1812 # CAO-HAT + 1813 8 1807 1813 # CTT-HT + 1814 8 1807 1814 # CTT-HT + 1815 8 1807 1815 # CTT-HT + 1816 1 1816 1817 # CAT-CAO + 1817 2 1816 1822 # CAT-CTT + 1818 1 1816 1821 # CAT-CAO + 1819 3 1817 1818 # CAO-CAM + 1820 4 1817 1823 # CAO-HAT + 1821 5 1818 1819 # CAM-CAP + 1822 6 1818 1824 # CAM-HAT + 1823 5 1819 1820 # CAP-CAM + 1824 7 1819 1825 # CAP-HAT + 1825 3 1820 1821 # CAM-CAO + 1826 6 1820 1826 # CAM-HAT + 1827 4 1821 1827 # CAO-HAT + 1828 8 1822 1828 # CTT-HT + 1829 8 1822 1829 # CTT-HT + 1830 8 1822 1830 # CTT-HT + 1831 1 1831 1832 # CAT-CAO + 1832 2 1831 1837 # CAT-CTT + 1833 1 1831 1836 # CAT-CAO + 1834 3 1832 1833 # CAO-CAM + 1835 4 1832 1838 # CAO-HAT + 1836 5 1833 1834 # CAM-CAP + 1837 6 1833 1839 # CAM-HAT + 1838 5 1834 1835 # CAP-CAM + 1839 7 1834 1840 # CAP-HAT + 1840 3 1835 1836 # CAM-CAO + 1841 6 1835 1841 # CAM-HAT + 1842 4 1836 1842 # CAO-HAT + 1843 8 1837 1843 # CTT-HT + 1844 8 1837 1844 # CTT-HT + 1845 8 1837 1845 # CTT-HT + 1846 1 1846 1847 # CAT-CAO + 1847 2 1846 1852 # CAT-CTT + 1848 1 1846 1851 # CAT-CAO + 1849 3 1847 1848 # CAO-CAM + 1850 4 1847 1853 # CAO-HAT + 1851 5 1848 1849 # CAM-CAP + 1852 6 1848 1854 # CAM-HAT + 1853 5 1849 1850 # CAP-CAM + 1854 7 1849 1855 # CAP-HAT + 1855 3 1850 1851 # CAM-CAO + 1856 6 1850 1856 # CAM-HAT + 1857 4 1851 1857 # CAO-HAT + 1858 8 1852 1858 # CTT-HT + 1859 8 1852 1859 # CTT-HT + 1860 8 1852 1860 # CTT-HT + 1861 1 1861 1862 # CAT-CAO + 1862 2 1861 1867 # CAT-CTT + 1863 1 1861 1866 # CAT-CAO + 1864 3 1862 1863 # CAO-CAM + 1865 4 1862 1868 # CAO-HAT + 1866 5 1863 1864 # CAM-CAP + 1867 6 1863 1869 # CAM-HAT + 1868 5 1864 1865 # CAP-CAM + 1869 7 1864 1870 # CAP-HAT + 1870 3 1865 1866 # CAM-CAO + 1871 6 1865 1871 # CAM-HAT + 1872 4 1866 1872 # CAO-HAT + 1873 8 1867 1873 # CTT-HT + 1874 8 1867 1874 # CTT-HT + 1875 8 1867 1875 # CTT-HT + 1876 1 1876 1877 # CAT-CAO + 1877 2 1876 1882 # CAT-CTT + 1878 1 1876 1881 # CAT-CAO + 1879 3 1877 1878 # CAO-CAM + 1880 4 1877 1883 # CAO-HAT + 1881 5 1878 1879 # CAM-CAP + 1882 6 1878 1884 # CAM-HAT + 1883 5 1879 1880 # CAP-CAM + 1884 7 1879 1885 # CAP-HAT + 1885 3 1880 1881 # CAM-CAO + 1886 6 1880 1886 # CAM-HAT + 1887 4 1881 1887 # CAO-HAT + 1888 8 1882 1888 # CTT-HT + 1889 8 1882 1889 # CTT-HT + 1890 8 1882 1890 # CTT-HT + 1891 1 1891 1892 # CAT-CAO + 1892 2 1891 1897 # CAT-CTT + 1893 1 1891 1896 # CAT-CAO + 1894 3 1892 1893 # CAO-CAM + 1895 4 1892 1898 # CAO-HAT + 1896 5 1893 1894 # CAM-CAP + 1897 6 1893 1899 # CAM-HAT + 1898 5 1894 1895 # CAP-CAM + 1899 7 1894 1900 # CAP-HAT + 1900 3 1895 1896 # CAM-CAO + 1901 6 1895 1901 # CAM-HAT + 1902 4 1896 1902 # CAO-HAT + 1903 8 1897 1903 # CTT-HT + 1904 8 1897 1904 # CTT-HT + 1905 8 1897 1905 # CTT-HT + 1906 1 1906 1907 # CAT-CAO + 1907 2 1906 1912 # CAT-CTT + 1908 1 1906 1911 # CAT-CAO + 1909 3 1907 1908 # CAO-CAM + 1910 4 1907 1913 # CAO-HAT + 1911 5 1908 1909 # CAM-CAP + 1912 6 1908 1914 # CAM-HAT + 1913 5 1909 1910 # CAP-CAM + 1914 7 1909 1915 # CAP-HAT + 1915 3 1910 1911 # CAM-CAO + 1916 6 1910 1916 # CAM-HAT + 1917 4 1911 1917 # CAO-HAT + 1918 8 1912 1918 # CTT-HT + 1919 8 1912 1919 # CTT-HT + 1920 8 1912 1920 # CTT-HT + 1921 1 1921 1922 # CAT-CAO + 1922 2 1921 1927 # CAT-CTT + 1923 1 1921 1926 # CAT-CAO + 1924 3 1922 1923 # CAO-CAM + 1925 4 1922 1928 # CAO-HAT + 1926 5 1923 1924 # CAM-CAP + 1927 6 1923 1929 # CAM-HAT + 1928 5 1924 1925 # CAP-CAM + 1929 7 1924 1930 # CAP-HAT + 1930 3 1925 1926 # CAM-CAO + 1931 6 1925 1931 # CAM-HAT + 1932 4 1926 1932 # CAO-HAT + 1933 8 1927 1933 # CTT-HT + 1934 8 1927 1934 # CTT-HT + 1935 8 1927 1935 # CTT-HT + 1936 1 1936 1937 # CAT-CAO + 1937 2 1936 1942 # CAT-CTT + 1938 1 1936 1941 # CAT-CAO + 1939 3 1937 1938 # CAO-CAM + 1940 4 1937 1943 # CAO-HAT + 1941 5 1938 1939 # CAM-CAP + 1942 6 1938 1944 # CAM-HAT + 1943 5 1939 1940 # CAP-CAM + 1944 7 1939 1945 # CAP-HAT + 1945 3 1940 1941 # CAM-CAO + 1946 6 1940 1946 # CAM-HAT + 1947 4 1941 1947 # CAO-HAT + 1948 8 1942 1948 # CTT-HT + 1949 8 1942 1949 # CTT-HT + 1950 8 1942 1950 # CTT-HT + 1951 1 1951 1952 # CAT-CAO + 1952 2 1951 1957 # CAT-CTT + 1953 1 1951 1956 # CAT-CAO + 1954 3 1952 1953 # CAO-CAM + 1955 4 1952 1958 # CAO-HAT + 1956 5 1953 1954 # CAM-CAP + 1957 6 1953 1959 # CAM-HAT + 1958 5 1954 1955 # CAP-CAM + 1959 7 1954 1960 # CAP-HAT + 1960 3 1955 1956 # CAM-CAO + 1961 6 1955 1961 # CAM-HAT + 1962 4 1956 1962 # CAO-HAT + 1963 8 1957 1963 # CTT-HT + 1964 8 1957 1964 # CTT-HT + 1965 8 1957 1965 # CTT-HT + 1966 1 1966 1967 # CAT-CAO + 1967 2 1966 1972 # CAT-CTT + 1968 1 1966 1971 # CAT-CAO + 1969 3 1967 1968 # CAO-CAM + 1970 4 1967 1973 # CAO-HAT + 1971 5 1968 1969 # CAM-CAP + 1972 6 1968 1974 # CAM-HAT + 1973 5 1969 1970 # CAP-CAM + 1974 7 1969 1975 # CAP-HAT + 1975 3 1970 1971 # CAM-CAO + 1976 6 1970 1976 # CAM-HAT + 1977 4 1971 1977 # CAO-HAT + 1978 8 1972 1978 # CTT-HT + 1979 8 1972 1979 # CTT-HT + 1980 8 1972 1980 # CTT-HT + 1981 1 1981 1982 # CAT-CAO + 1982 2 1981 1987 # CAT-CTT + 1983 1 1981 1986 # CAT-CAO + 1984 3 1982 1983 # CAO-CAM + 1985 4 1982 1988 # CAO-HAT + 1986 5 1983 1984 # CAM-CAP + 1987 6 1983 1989 # CAM-HAT + 1988 5 1984 1985 # CAP-CAM + 1989 7 1984 1990 # CAP-HAT + 1990 3 1985 1986 # CAM-CAO + 1991 6 1985 1991 # CAM-HAT + 1992 4 1986 1992 # CAO-HAT + 1993 8 1987 1993 # CTT-HT + 1994 8 1987 1994 # CTT-HT + 1995 8 1987 1995 # CTT-HT + 1996 1 1996 1997 # CAT-CAO + 1997 2 1996 2002 # CAT-CTT + 1998 1 1996 2001 # CAT-CAO + 1999 3 1997 1998 # CAO-CAM + 2000 4 1997 2003 # CAO-HAT + 2001 5 1998 1999 # CAM-CAP + 2002 6 1998 2004 # CAM-HAT + 2003 5 1999 2000 # CAP-CAM + 2004 7 1999 2005 # CAP-HAT + 2005 3 2000 2001 # CAM-CAO + 2006 6 2000 2006 # CAM-HAT + 2007 4 2001 2007 # CAO-HAT + 2008 8 2002 2008 # CTT-HT + 2009 8 2002 2009 # CTT-HT + 2010 8 2002 2010 # CTT-HT + 2011 1 2011 2012 # CAT-CAO + 2012 2 2011 2017 # CAT-CTT + 2013 1 2011 2016 # CAT-CAO + 2014 3 2012 2013 # CAO-CAM + 2015 4 2012 2018 # CAO-HAT + 2016 5 2013 2014 # CAM-CAP + 2017 6 2013 2019 # CAM-HAT + 2018 5 2014 2015 # CAP-CAM + 2019 7 2014 2020 # CAP-HAT + 2020 3 2015 2016 # CAM-CAO + 2021 6 2015 2021 # CAM-HAT + 2022 4 2016 2022 # CAO-HAT + 2023 8 2017 2023 # CTT-HT + 2024 8 2017 2024 # CTT-HT + 2025 8 2017 2025 # CTT-HT + 2026 1 2026 2027 # CAT-CAO + 2027 2 2026 2032 # CAT-CTT + 2028 1 2026 2031 # CAT-CAO + 2029 3 2027 2028 # CAO-CAM + 2030 4 2027 2033 # CAO-HAT + 2031 5 2028 2029 # CAM-CAP + 2032 6 2028 2034 # CAM-HAT + 2033 5 2029 2030 # CAP-CAM + 2034 7 2029 2035 # CAP-HAT + 2035 3 2030 2031 # CAM-CAO + 2036 6 2030 2036 # CAM-HAT + 2037 4 2031 2037 # CAO-HAT + 2038 8 2032 2038 # CTT-HT + 2039 8 2032 2039 # CTT-HT + 2040 8 2032 2040 # CTT-HT + 2041 1 2041 2042 # CAT-CAO + 2042 2 2041 2047 # CAT-CTT + 2043 1 2041 2046 # CAT-CAO + 2044 3 2042 2043 # CAO-CAM + 2045 4 2042 2048 # CAO-HAT + 2046 5 2043 2044 # CAM-CAP + 2047 6 2043 2049 # CAM-HAT + 2048 5 2044 2045 # CAP-CAM + 2049 7 2044 2050 # CAP-HAT + 2050 3 2045 2046 # CAM-CAO + 2051 6 2045 2051 # CAM-HAT + 2052 4 2046 2052 # CAO-HAT + 2053 8 2047 2053 # CTT-HT + 2054 8 2047 2054 # CTT-HT + 2055 8 2047 2055 # CTT-HT + 2056 1 2056 2057 # CAT-CAO + 2057 2 2056 2062 # CAT-CTT + 2058 1 2056 2061 # CAT-CAO + 2059 3 2057 2058 # CAO-CAM + 2060 4 2057 2063 # CAO-HAT + 2061 5 2058 2059 # CAM-CAP + 2062 6 2058 2064 # CAM-HAT + 2063 5 2059 2060 # CAP-CAM + 2064 7 2059 2065 # CAP-HAT + 2065 3 2060 2061 # CAM-CAO + 2066 6 2060 2066 # CAM-HAT + 2067 4 2061 2067 # CAO-HAT + 2068 8 2062 2068 # CTT-HT + 2069 8 2062 2069 # CTT-HT + 2070 8 2062 2070 # CTT-HT + 2071 1 2071 2072 # CAT-CAO + 2072 2 2071 2077 # CAT-CTT + 2073 1 2071 2076 # CAT-CAO + 2074 3 2072 2073 # CAO-CAM + 2075 4 2072 2078 # CAO-HAT + 2076 5 2073 2074 # CAM-CAP + 2077 6 2073 2079 # CAM-HAT + 2078 5 2074 2075 # 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2107 2113 # CTT-HT + 2114 8 2107 2114 # CTT-HT + 2115 8 2107 2115 # CTT-HT + 2116 1 2116 2117 # CAT-CAO + 2117 2 2116 2122 # CAT-CTT + 2118 1 2116 2121 # CAT-CAO + 2119 3 2117 2118 # CAO-CAM + 2120 4 2117 2123 # CAO-HAT + 2121 5 2118 2119 # CAM-CAP + 2122 6 2118 2124 # CAM-HAT + 2123 5 2119 2120 # CAP-CAM + 2124 7 2119 2125 # CAP-HAT + 2125 3 2120 2121 # CAM-CAO + 2126 6 2120 2126 # CAM-HAT + 2127 4 2121 2127 # CAO-HAT + 2128 8 2122 2128 # CTT-HT + 2129 8 2122 2129 # CTT-HT + 2130 8 2122 2130 # CTT-HT + 2131 1 2131 2132 # CAT-CAO + 2132 2 2131 2137 # CAT-CTT + 2133 1 2131 2136 # CAT-CAO + 2134 3 2132 2133 # CAO-CAM + 2135 4 2132 2138 # CAO-HAT + 2136 5 2133 2134 # CAM-CAP + 2137 6 2133 2139 # CAM-HAT + 2138 5 2134 2135 # CAP-CAM + 2139 7 2134 2140 # CAP-HAT + 2140 3 2135 2136 # CAM-CAO + 2141 6 2135 2141 # CAM-HAT + 2142 4 2136 2142 # CAO-HAT + 2143 8 2137 2143 # CTT-HT + 2144 8 2137 2144 # CTT-HT + 2145 8 2137 2145 # CTT-HT + 2146 1 2146 2147 # CAT-CAO + 2147 2 2146 2152 # CAT-CTT + 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3569 # CTT-HT + 3570 8 3562 3570 # CTT-HT + 3571 1 3571 3572 # CAT-CAO + 3572 2 3571 3577 # CAT-CTT + 3573 1 3571 3576 # CAT-CAO + 3574 3 3572 3573 # CAO-CAM + 3575 4 3572 3578 # CAO-HAT + 3576 5 3573 3574 # CAM-CAP + 3577 6 3573 3579 # CAM-HAT + 3578 5 3574 3575 # CAP-CAM + 3579 7 3574 3580 # CAP-HAT + 3580 3 3575 3576 # CAM-CAO + 3581 6 3575 3581 # CAM-HAT + 3582 4 3576 3582 # CAO-HAT + 3583 8 3577 3583 # CTT-HT + 3584 8 3577 3584 # CTT-HT + 3585 8 3577 3585 # CTT-HT + 3586 1 3586 3587 # CAT-CAO + 3587 2 3586 3592 # CAT-CTT + 3588 1 3586 3591 # CAT-CAO + 3589 3 3587 3588 # CAO-CAM + 3590 4 3587 3593 # CAO-HAT + 3591 5 3588 3589 # CAM-CAP + 3592 6 3588 3594 # CAM-HAT + 3593 5 3589 3590 # CAP-CAM + 3594 7 3589 3595 # CAP-HAT + 3595 3 3590 3591 # CAM-CAO + 3596 6 3590 3596 # CAM-HAT + 3597 4 3591 3597 # CAO-HAT + 3598 8 3592 3598 # CTT-HT + 3599 8 3592 3599 # CTT-HT + 3600 8 3592 3600 # CTT-HT + 3601 1 3601 3602 # CAT-CAO + 3602 2 3601 3607 # CAT-CTT + 3603 1 3601 3606 # CAT-CAO + 3604 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3667 3673 # CTT-HT + 3674 8 3667 3674 # CTT-HT + 3675 8 3667 3675 # CTT-HT + 3676 1 3676 3677 # CAT-CAO + 3677 2 3676 3682 # CAT-CTT + 3678 1 3676 3681 # CAT-CAO + 3679 3 3677 3678 # CAO-CAM + 3680 4 3677 3683 # CAO-HAT + 3681 5 3678 3679 # CAM-CAP + 3682 6 3678 3684 # CAM-HAT + 3683 5 3679 3680 # CAP-CAM + 3684 7 3679 3685 # CAP-HAT + 3685 3 3680 3681 # CAM-CAO + 3686 6 3680 3686 # CAM-HAT + 3687 4 3681 3687 # CAO-HAT + 3688 8 3682 3688 # CTT-HT + 3689 8 3682 3689 # CTT-HT + 3690 8 3682 3690 # CTT-HT + 3691 1 3691 3692 # CAT-CAO + 3692 2 3691 3697 # CAT-CTT + 3693 1 3691 3696 # CAT-CAO + 3694 3 3692 3693 # CAO-CAM + 3695 4 3692 3698 # CAO-HAT + 3696 5 3693 3694 # CAM-CAP + 3697 6 3693 3699 # CAM-HAT + 3698 5 3694 3695 # CAP-CAM + 3699 7 3694 3700 # CAP-HAT + 3700 3 3695 3696 # CAM-CAO + 3701 6 3695 3701 # CAM-HAT + 3702 4 3696 3702 # CAO-HAT + 3703 8 3697 3703 # CTT-HT + 3704 8 3697 3704 # CTT-HT + 3705 8 3697 3705 # CTT-HT + 3706 1 3706 3707 # CAT-CAO + 3707 2 3706 3712 # CAT-CTT + 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5232 # CAM-D_CAM + 5233 10 3171 5233 # CAO-D_CAO + 5234 13 3172 5234 # CTT-D_CTT + 5235 9 3181 5235 # CAT-D_CAT + 5236 10 3182 5236 # CAO-D_CAO + 5237 11 3183 5237 # CAM-D_CAM + 5238 12 3184 5238 # CAP-D_CAP + 5239 11 3185 5239 # CAM-D_CAM + 5240 10 3186 5240 # CAO-D_CAO + 5241 13 3187 5241 # CTT-D_CTT + 5242 9 3196 5242 # CAT-D_CAT + 5243 10 3197 5243 # CAO-D_CAO + 5244 11 3198 5244 # CAM-D_CAM + 5245 12 3199 5245 # CAP-D_CAP + 5246 11 3200 5246 # CAM-D_CAM + 5247 10 3201 5247 # CAO-D_CAO + 5248 13 3202 5248 # CTT-D_CTT + 5249 9 3211 5249 # CAT-D_CAT + 5250 10 3212 5250 # CAO-D_CAO + 5251 11 3213 5251 # CAM-D_CAM + 5252 12 3214 5252 # CAP-D_CAP + 5253 11 3215 5253 # CAM-D_CAM + 5254 10 3216 5254 # CAO-D_CAO + 5255 13 3217 5255 # CTT-D_CTT + 5256 9 3226 5256 # CAT-D_CAT + 5257 10 3227 5257 # CAO-D_CAO + 5258 11 3228 5258 # CAM-D_CAM + 5259 12 3229 5259 # CAP-D_CAP + 5260 11 3230 5260 # CAM-D_CAM + 5261 10 3231 5261 # CAO-D_CAO + 5262 13 3232 5262 # CTT-D_CTT + 5263 9 3241 5263 # 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5483 12 3709 5483 # CAP-D_CAP + 5484 11 3710 5484 # CAM-D_CAM + 5485 10 3711 5485 # CAO-D_CAO + 5486 13 3712 5486 # CTT-D_CTT + 5487 9 3721 5487 # CAT-D_CAT + 5488 10 3722 5488 # CAO-D_CAO + 5489 11 3723 5489 # CAM-D_CAM + 5490 12 3724 5490 # CAP-D_CAP + 5491 11 3725 5491 # CAM-D_CAM + 5492 10 3726 5492 # CAO-D_CAO + 5493 13 3727 5493 # CTT-D_CTT + 5494 9 3736 5494 # CAT-D_CAT + 5495 10 3737 5495 # CAO-D_CAO + 5496 11 3738 5496 # CAM-D_CAM + 5497 12 3739 5497 # CAP-D_CAP + 5498 11 3740 5498 # CAM-D_CAM + 5499 10 3741 5499 # CAO-D_CAO + 5500 13 3742 5500 # CTT-D_CTT + +Angles + + 1 1 1 2 3 # CAT-CAO-CAM + 2 2 1 2 8 # CAT-CAO-HAT + 3 3 1 7 13 # CAT-CTT-HT + 4 3 1 7 14 # CAT-CTT-HT + 5 3 1 7 15 # CAT-CTT-HT + 6 1 1 6 5 # CAT-CAO-CAM + 7 2 1 6 12 # CAT-CAO-HAT + 8 4 2 1 7 # CAO-CAT-CTT + 9 5 2 1 6 # CAO-CAT-CAO + 10 6 2 3 4 # CAO-CAM-CAP + 11 7 2 3 9 # CAO-CAM-HAT + 12 8 3 2 8 # CAM-CAO-HAT + 13 9 3 4 5 # CAM-CAP-CAM + 14 10 3 4 10 # CAM-CAP-HAT + 15 11 4 3 9 # CAP-CAM-HAT + 16 6 6 5 4 # 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# CAT-CAO-HAT + 51 3 31 37 43 # CAT-CTT-HT + 52 3 31 37 44 # CAT-CTT-HT + 53 3 31 37 45 # CAT-CTT-HT + 54 1 31 36 35 # CAT-CAO-CAM + 55 2 31 36 42 # CAT-CAO-HAT + 56 4 32 31 37 # CAO-CAT-CTT + 57 5 32 31 36 # CAO-CAT-CAO + 58 6 32 33 34 # CAO-CAM-CAP + 59 7 32 33 39 # CAO-CAM-HAT + 60 8 33 32 38 # CAM-CAO-HAT + 61 9 33 34 35 # CAM-CAP-CAM + 62 10 33 34 40 # CAM-CAP-HAT + 63 11 34 33 39 # CAP-CAM-HAT + 64 6 36 35 34 # CAO-CAM-CAP + 65 11 34 35 41 # CAP-CAM-HAT + 66 10 35 34 40 # CAM-CAP-HAT + 67 8 35 36 42 # CAM-CAO-HAT + 68 7 36 35 41 # CAO-CAM-HAT + 69 4 36 31 37 # CAO-CAT-CTT + 70 12 43 37 44 # HT-CTT-HT + 71 12 43 37 45 # HT-CTT-HT + 72 12 44 37 45 # HT-CTT-HT + 73 1 46 47 48 # CAT-CAO-CAM + 74 2 46 47 53 # CAT-CAO-HAT + 75 3 46 52 58 # CAT-CTT-HT + 76 3 46 52 59 # CAT-CTT-HT + 77 3 46 52 60 # CAT-CTT-HT + 78 1 46 51 50 # CAT-CAO-CAM + 79 2 46 51 57 # CAT-CAO-HAT + 80 4 47 46 52 # CAO-CAT-CTT + 81 5 47 46 51 # CAO-CAT-CAO + 82 6 47 48 49 # CAO-CAM-CAP + 83 7 47 48 54 # CAO-CAM-HAT + 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8 710 711 717 # CAM-CAO-HAT + 1148 7 711 710 716 # CAO-CAM-HAT + 1149 4 711 706 712 # CAO-CAT-CTT + 1150 12 718 712 719 # HT-CTT-HT + 1151 12 718 712 720 # HT-CTT-HT + 1152 12 719 712 720 # HT-CTT-HT + 1153 1 721 722 723 # CAT-CAO-CAM + 1154 2 721 722 728 # CAT-CAO-HAT + 1155 3 721 727 733 # CAT-CTT-HT + 1156 3 721 727 734 # CAT-CTT-HT + 1157 3 721 727 735 # CAT-CTT-HT + 1158 1 721 726 725 # CAT-CAO-CAM + 1159 2 721 726 732 # CAT-CAO-HAT + 1160 4 722 721 727 # CAO-CAT-CTT + 1161 5 722 721 726 # CAO-CAT-CAO + 1162 6 722 723 724 # CAO-CAM-CAP + 1163 7 722 723 729 # CAO-CAM-HAT + 1164 8 723 722 728 # CAM-CAO-HAT + 1165 9 723 724 725 # CAM-CAP-CAM + 1166 10 723 724 730 # CAM-CAP-HAT + 1167 11 724 723 729 # CAP-CAM-HAT + 1168 6 726 725 724 # CAO-CAM-CAP + 1169 11 724 725 731 # CAP-CAM-HAT + 1170 10 725 724 730 # CAM-CAP-HAT + 1171 8 725 726 732 # CAM-CAO-HAT + 1172 7 726 725 731 # CAO-CAM-HAT + 1173 4 726 721 727 # CAO-CAT-CTT + 1174 12 733 727 734 # HT-CTT-HT + 1175 12 733 727 735 # 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10 800 799 805 # CAM-CAP-HAT + 1291 8 800 801 807 # CAM-CAO-HAT + 1292 7 801 800 806 # CAO-CAM-HAT + 1293 4 801 796 802 # CAO-CAT-CTT + 1294 12 808 802 809 # HT-CTT-HT + 1295 12 808 802 810 # HT-CTT-HT + 1296 12 809 802 810 # HT-CTT-HT + 1297 1 811 812 813 # CAT-CAO-CAM + 1298 2 811 812 818 # CAT-CAO-HAT + 1299 3 811 817 823 # CAT-CTT-HT + 1300 3 811 817 824 # CAT-CTT-HT + 1301 3 811 817 825 # CAT-CTT-HT + 1302 1 811 816 815 # CAT-CAO-CAM + 1303 2 811 816 822 # CAT-CAO-HAT + 1304 4 812 811 817 # CAO-CAT-CTT + 1305 5 812 811 816 # CAO-CAT-CAO + 1306 6 812 813 814 # CAO-CAM-CAP + 1307 7 812 813 819 # CAO-CAM-HAT + 1308 8 813 812 818 # CAM-CAO-HAT + 1309 9 813 814 815 # CAM-CAP-CAM + 1310 10 813 814 820 # CAM-CAP-HAT + 1311 11 814 813 819 # CAP-CAM-HAT + 1312 6 816 815 814 # CAO-CAM-CAP + 1313 11 814 815 821 # CAP-CAM-HAT + 1314 10 815 814 820 # CAM-CAP-HAT + 1315 8 815 816 822 # CAM-CAO-HAT + 1316 7 816 815 821 # CAO-CAM-HAT + 1317 4 816 811 817 # CAO-CAT-CTT + 1318 12 823 817 824 # 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847 853 # CAT-CTT-HT + 1348 3 841 847 854 # CAT-CTT-HT + 1349 3 841 847 855 # CAT-CTT-HT + 1350 1 841 846 845 # CAT-CAO-CAM + 1351 2 841 846 852 # CAT-CAO-HAT + 1352 4 842 841 847 # CAO-CAT-CTT + 1353 5 842 841 846 # CAO-CAT-CAO + 1354 6 842 843 844 # CAO-CAM-CAP + 1355 7 842 843 849 # CAO-CAM-HAT + 1356 8 843 842 848 # CAM-CAO-HAT + 1357 9 843 844 845 # CAM-CAP-CAM + 1358 10 843 844 850 # CAM-CAP-HAT + 1359 11 844 843 849 # CAP-CAM-HAT + 1360 6 846 845 844 # CAO-CAM-CAP + 1361 11 844 845 851 # CAP-CAM-HAT + 1362 10 845 844 850 # CAM-CAP-HAT + 1363 8 845 846 852 # CAM-CAO-HAT + 1364 7 846 845 851 # CAO-CAM-HAT + 1365 4 846 841 847 # CAO-CAT-CTT + 1366 12 853 847 854 # HT-CTT-HT + 1367 12 853 847 855 # HT-CTT-HT + 1368 12 854 847 855 # HT-CTT-HT + 1369 1 856 857 858 # CAT-CAO-CAM + 1370 2 856 857 863 # CAT-CAO-HAT + 1371 3 856 862 868 # CAT-CTT-HT + 1372 3 856 862 869 # CAT-CTT-HT + 1373 3 856 862 870 # CAT-CTT-HT + 1374 1 856 861 860 # CAT-CAO-CAM + 1375 2 856 861 867 # CAT-CAO-HAT + 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CAM-CAO-HAT + 1405 9 873 874 875 # CAM-CAP-CAM + 1406 10 873 874 880 # CAM-CAP-HAT + 1407 11 874 873 879 # CAP-CAM-HAT + 1408 6 876 875 874 # CAO-CAM-CAP + 1409 11 874 875 881 # CAP-CAM-HAT + 1410 10 875 874 880 # CAM-CAP-HAT + 1411 8 875 876 882 # CAM-CAO-HAT + 1412 7 876 875 881 # CAO-CAM-HAT + 1413 4 876 871 877 # CAO-CAT-CTT + 1414 12 883 877 884 # HT-CTT-HT + 1415 12 883 877 885 # HT-CTT-HT + 1416 12 884 877 885 # HT-CTT-HT + 1417 1 886 887 888 # CAT-CAO-CAM + 1418 2 886 887 893 # CAT-CAO-HAT + 1419 3 886 892 898 # CAT-CTT-HT + 1420 3 886 892 899 # CAT-CTT-HT + 1421 3 886 892 900 # CAT-CTT-HT + 1422 1 886 891 890 # CAT-CAO-CAM + 1423 2 886 891 897 # CAT-CAO-HAT + 1424 4 887 886 892 # CAO-CAT-CTT + 1425 5 887 886 891 # CAO-CAT-CAO + 1426 6 887 888 889 # CAO-CAM-CAP + 1427 7 887 888 894 # CAO-CAM-HAT + 1428 8 888 887 893 # CAM-CAO-HAT + 1429 9 888 889 890 # CAM-CAP-CAM + 1430 10 888 889 895 # CAM-CAP-HAT + 1431 11 889 888 894 # CAP-CAM-HAT + 1432 6 891 890 889 # CAO-CAM-CAP + 1433 11 889 890 896 # CAP-CAM-HAT + 1434 10 890 889 895 # CAM-CAP-HAT + 1435 8 890 891 897 # CAM-CAO-HAT + 1436 7 891 890 896 # CAO-CAM-HAT + 1437 4 891 886 892 # CAO-CAT-CTT + 1438 12 898 892 899 # HT-CTT-HT + 1439 12 898 892 900 # HT-CTT-HT + 1440 12 899 892 900 # HT-CTT-HT + 1441 1 901 902 903 # CAT-CAO-CAM + 1442 2 901 902 908 # CAT-CAO-HAT + 1443 3 901 907 913 # CAT-CTT-HT + 1444 3 901 907 914 # CAT-CTT-HT + 1445 3 901 907 915 # CAT-CTT-HT + 1446 1 901 906 905 # CAT-CAO-CAM + 1447 2 901 906 912 # CAT-CAO-HAT + 1448 4 902 901 907 # CAO-CAT-CTT + 1449 5 902 901 906 # CAO-CAT-CAO + 1450 6 902 903 904 # CAO-CAM-CAP + 1451 7 902 903 909 # CAO-CAM-HAT + 1452 8 903 902 908 # CAM-CAO-HAT + 1453 9 903 904 905 # CAM-CAP-CAM + 1454 10 903 904 910 # CAM-CAP-HAT + 1455 11 904 903 909 # CAP-CAM-HAT + 1456 6 906 905 904 # CAO-CAM-CAP + 1457 11 904 905 911 # CAP-CAM-HAT + 1458 10 905 904 910 # CAM-CAP-HAT + 1459 8 905 906 912 # CAM-CAO-HAT + 1460 7 906 905 911 # CAO-CAM-HAT + 1461 4 906 901 907 # CAO-CAT-CTT + 1462 12 913 907 914 # HT-CTT-HT + 1463 12 913 907 915 # HT-CTT-HT + 1464 12 914 907 915 # HT-CTT-HT + 1465 1 916 917 918 # CAT-CAO-CAM + 1466 2 916 917 923 # CAT-CAO-HAT + 1467 3 916 922 928 # CAT-CTT-HT + 1468 3 916 922 929 # CAT-CTT-HT + 1469 3 916 922 930 # CAT-CTT-HT + 1470 1 916 921 920 # CAT-CAO-CAM + 1471 2 916 921 927 # CAT-CAO-HAT + 1472 4 917 916 922 # CAO-CAT-CTT + 1473 5 917 916 921 # CAO-CAT-CAO + 1474 6 917 918 919 # CAO-CAM-CAP + 1475 7 917 918 924 # CAO-CAM-HAT + 1476 8 918 917 923 # CAM-CAO-HAT + 1477 9 918 919 920 # CAM-CAP-CAM + 1478 10 918 919 925 # CAM-CAP-HAT + 1479 11 919 918 924 # CAP-CAM-HAT + 1480 6 921 920 919 # CAO-CAM-CAP + 1481 11 919 920 926 # CAP-CAM-HAT + 1482 10 920 919 925 # CAM-CAP-HAT + 1483 8 920 921 927 # CAM-CAO-HAT + 1484 7 921 920 926 # CAO-CAM-HAT + 1485 4 921 916 922 # CAO-CAT-CTT + 1486 12 928 922 929 # HT-CTT-HT + 1487 12 928 922 930 # HT-CTT-HT + 1488 12 929 922 930 # HT-CTT-HT + 1489 1 931 932 933 # CAT-CAO-CAM + 1490 2 931 932 938 # CAT-CAO-HAT + 1491 3 931 937 943 # CAT-CTT-HT + 1492 3 931 937 944 # CAT-CTT-HT + 1493 3 931 937 945 # CAT-CTT-HT + 1494 1 931 936 935 # CAT-CAO-CAM + 1495 2 931 936 942 # CAT-CAO-HAT + 1496 4 932 931 937 # CAO-CAT-CTT + 1497 5 932 931 936 # CAO-CAT-CAO + 1498 6 932 933 934 # CAO-CAM-CAP + 1499 7 932 933 939 # CAO-CAM-HAT + 1500 8 933 932 938 # CAM-CAO-HAT + 1501 9 933 934 935 # CAM-CAP-CAM + 1502 10 933 934 940 # CAM-CAP-HAT + 1503 11 934 933 939 # CAP-CAM-HAT + 1504 6 936 935 934 # CAO-CAM-CAP + 1505 11 934 935 941 # CAP-CAM-HAT + 1506 10 935 934 940 # CAM-CAP-HAT + 1507 8 935 936 942 # CAM-CAO-HAT + 1508 7 936 935 941 # CAO-CAM-HAT + 1509 4 936 931 937 # CAO-CAT-CTT + 1510 12 943 937 944 # HT-CTT-HT + 1511 12 943 937 945 # HT-CTT-HT + 1512 12 944 937 945 # HT-CTT-HT + 1513 1 946 947 948 # CAT-CAO-CAM + 1514 2 946 947 953 # CAT-CAO-HAT + 1515 3 946 952 958 # CAT-CTT-HT + 1516 3 946 952 959 # CAT-CTT-HT + 1517 3 946 952 960 # CAT-CTT-HT + 1518 1 946 951 950 # CAT-CAO-CAM + 1519 2 946 951 957 # CAT-CAO-HAT + 1520 4 947 946 952 # CAO-CAT-CTT + 1521 5 947 946 951 # CAO-CAT-CAO + 1522 6 947 948 949 # CAO-CAM-CAP + 1523 7 947 948 954 # CAO-CAM-HAT + 1524 8 948 947 953 # CAM-CAO-HAT + 1525 9 948 949 950 # CAM-CAP-CAM + 1526 10 948 949 955 # CAM-CAP-HAT + 1527 11 949 948 954 # CAP-CAM-HAT + 1528 6 951 950 949 # CAO-CAM-CAP + 1529 11 949 950 956 # CAP-CAM-HAT + 1530 10 950 949 955 # CAM-CAP-HAT + 1531 8 950 951 957 # CAM-CAO-HAT + 1532 7 951 950 956 # CAO-CAM-HAT + 1533 4 951 946 952 # CAO-CAT-CTT + 1534 12 958 952 959 # HT-CTT-HT + 1535 12 958 952 960 # HT-CTT-HT + 1536 12 959 952 960 # HT-CTT-HT + 1537 1 961 962 963 # CAT-CAO-CAM + 1538 2 961 962 968 # CAT-CAO-HAT + 1539 3 961 967 973 # CAT-CTT-HT + 1540 3 961 967 974 # CAT-CTT-HT + 1541 3 961 967 975 # CAT-CTT-HT + 1542 1 961 966 965 # CAT-CAO-CAM + 1543 2 961 966 972 # CAT-CAO-HAT + 1544 4 962 961 967 # CAO-CAT-CTT + 1545 5 962 961 966 # CAO-CAT-CAO + 1546 6 962 963 964 # CAO-CAM-CAP + 1547 7 962 963 969 # CAO-CAM-HAT + 1548 8 963 962 968 # CAM-CAO-HAT + 1549 9 963 964 965 # CAM-CAP-CAM + 1550 10 963 964 970 # CAM-CAP-HAT + 1551 11 964 963 969 # CAP-CAM-HAT + 1552 6 966 965 964 # CAO-CAM-CAP + 1553 11 964 965 971 # CAP-CAM-HAT + 1554 10 965 964 970 # CAM-CAP-HAT + 1555 8 965 966 972 # CAM-CAO-HAT + 1556 7 966 965 971 # CAO-CAM-HAT + 1557 4 966 961 967 # CAO-CAT-CTT + 1558 12 973 967 974 # HT-CTT-HT + 1559 12 973 967 975 # HT-CTT-HT + 1560 12 974 967 975 # HT-CTT-HT + 1561 1 976 977 978 # CAT-CAO-CAM + 1562 2 976 977 983 # CAT-CAO-HAT + 1563 3 976 982 988 # CAT-CTT-HT + 1564 3 976 982 989 # CAT-CTT-HT + 1565 3 976 982 990 # CAT-CTT-HT + 1566 1 976 981 980 # CAT-CAO-CAM + 1567 2 976 981 987 # CAT-CAO-HAT + 1568 4 977 976 982 # CAO-CAT-CTT + 1569 5 977 976 981 # CAO-CAT-CAO + 1570 6 977 978 979 # CAO-CAM-CAP + 1571 7 977 978 984 # CAO-CAM-HAT + 1572 8 978 977 983 # CAM-CAO-HAT + 1573 9 978 979 980 # CAM-CAP-CAM + 1574 10 978 979 985 # CAM-CAP-HAT + 1575 11 979 978 984 # CAP-CAM-HAT + 1576 6 981 980 979 # CAO-CAM-CAP + 1577 11 979 980 986 # CAP-CAM-HAT + 1578 10 980 979 985 # CAM-CAP-HAT + 1579 8 980 981 987 # CAM-CAO-HAT + 1580 7 981 980 986 # CAO-CAM-HAT + 1581 4 981 976 982 # CAO-CAT-CTT + 1582 12 988 982 989 # HT-CTT-HT + 1583 12 988 982 990 # HT-CTT-HT + 1584 12 989 982 990 # HT-CTT-HT + 1585 1 991 992 993 # CAT-CAO-CAM + 1586 2 991 992 998 # CAT-CAO-HAT + 1587 3 991 997 1003 # CAT-CTT-HT + 1588 3 991 997 1004 # CAT-CTT-HT + 1589 3 991 997 1005 # CAT-CTT-HT + 1590 1 991 996 995 # CAT-CAO-CAM + 1591 2 991 996 1002 # CAT-CAO-HAT + 1592 4 992 991 997 # CAO-CAT-CTT + 1593 5 992 991 996 # CAO-CAT-CAO + 1594 6 992 993 994 # CAO-CAM-CAP + 1595 7 992 993 999 # CAO-CAM-HAT + 1596 8 993 992 998 # CAM-CAO-HAT + 1597 9 993 994 995 # CAM-CAP-CAM + 1598 10 993 994 1000 # CAM-CAP-HAT + 1599 11 994 993 999 # CAP-CAM-HAT + 1600 6 996 995 994 # CAO-CAM-CAP + 1601 11 994 995 1001 # CAP-CAM-HAT + 1602 10 995 994 1000 # CAM-CAP-HAT + 1603 8 995 996 1002 # CAM-CAO-HAT + 1604 7 996 995 1001 # CAO-CAM-HAT + 1605 4 996 991 997 # CAO-CAT-CTT + 1606 12 1003 997 1004 # HT-CTT-HT + 1607 12 1003 997 1005 # HT-CTT-HT + 1608 12 1004 997 1005 # HT-CTT-HT + 1609 1 1006 1007 1008 # CAT-CAO-CAM + 1610 2 1006 1007 1013 # CAT-CAO-HAT + 1611 3 1006 1012 1018 # CAT-CTT-HT + 1612 3 1006 1012 1019 # CAT-CTT-HT + 1613 3 1006 1012 1020 # CAT-CTT-HT + 1614 1 1006 1011 1010 # CAT-CAO-CAM + 1615 2 1006 1011 1017 # CAT-CAO-HAT + 1616 4 1007 1006 1012 # CAO-CAT-CTT + 1617 5 1007 1006 1011 # CAO-CAT-CAO + 1618 6 1007 1008 1009 # CAO-CAM-CAP + 1619 7 1007 1008 1014 # CAO-CAM-HAT + 1620 8 1008 1007 1013 # CAM-CAO-HAT + 1621 9 1008 1009 1010 # CAM-CAP-CAM + 1622 10 1008 1009 1015 # CAM-CAP-HAT + 1623 11 1009 1008 1014 # CAP-CAM-HAT + 1624 6 1011 1010 1009 # CAO-CAM-CAP + 1625 11 1009 1010 1016 # CAP-CAM-HAT + 1626 10 1010 1009 1015 # CAM-CAP-HAT + 1627 8 1010 1011 1017 # CAM-CAO-HAT + 1628 7 1011 1010 1016 # CAO-CAM-HAT + 1629 4 1011 1006 1012 # CAO-CAT-CTT + 1630 12 1018 1012 1019 # HT-CTT-HT + 1631 12 1018 1012 1020 # HT-CTT-HT + 1632 12 1019 1012 1020 # HT-CTT-HT + 1633 1 1021 1022 1023 # CAT-CAO-CAM + 1634 2 1021 1022 1028 # CAT-CAO-HAT + 1635 3 1021 1027 1033 # CAT-CTT-HT + 1636 3 1021 1027 1034 # CAT-CTT-HT + 1637 3 1021 1027 1035 # CAT-CTT-HT + 1638 1 1021 1026 1025 # CAT-CAO-CAM + 1639 2 1021 1026 1032 # CAT-CAO-HAT + 1640 4 1022 1021 1027 # CAO-CAT-CTT + 1641 5 1022 1021 1026 # CAO-CAT-CAO + 1642 6 1022 1023 1024 # CAO-CAM-CAP + 1643 7 1022 1023 1029 # CAO-CAM-HAT + 1644 8 1023 1022 1028 # CAM-CAO-HAT + 1645 9 1023 1024 1025 # CAM-CAP-CAM + 1646 10 1023 1024 1030 # CAM-CAP-HAT + 1647 11 1024 1023 1029 # CAP-CAM-HAT + 1648 6 1026 1025 1024 # CAO-CAM-CAP + 1649 11 1024 1025 1031 # CAP-CAM-HAT + 1650 10 1025 1024 1030 # CAM-CAP-HAT + 1651 8 1025 1026 1032 # CAM-CAO-HAT + 1652 7 1026 1025 1031 # CAO-CAM-HAT + 1653 4 1026 1021 1027 # CAO-CAT-CTT + 1654 12 1033 1027 1034 # HT-CTT-HT + 1655 12 1033 1027 1035 # HT-CTT-HT + 1656 12 1034 1027 1035 # HT-CTT-HT + 1657 1 1036 1037 1038 # CAT-CAO-CAM + 1658 2 1036 1037 1043 # CAT-CAO-HAT + 1659 3 1036 1042 1048 # CAT-CTT-HT + 1660 3 1036 1042 1049 # CAT-CTT-HT + 1661 3 1036 1042 1050 # CAT-CTT-HT + 1662 1 1036 1041 1040 # CAT-CAO-CAM + 1663 2 1036 1041 1047 # CAT-CAO-HAT + 1664 4 1037 1036 1042 # CAO-CAT-CTT + 1665 5 1037 1036 1041 # CAO-CAT-CAO + 1666 6 1037 1038 1039 # CAO-CAM-CAP + 1667 7 1037 1038 1044 # CAO-CAM-HAT + 1668 8 1038 1037 1043 # CAM-CAO-HAT + 1669 9 1038 1039 1040 # CAM-CAP-CAM + 1670 10 1038 1039 1045 # CAM-CAP-HAT + 1671 11 1039 1038 1044 # CAP-CAM-HAT + 1672 6 1041 1040 1039 # CAO-CAM-CAP + 1673 11 1039 1040 1046 # CAP-CAM-HAT + 1674 10 1040 1039 1045 # CAM-CAP-HAT + 1675 8 1040 1041 1047 # CAM-CAO-HAT + 1676 7 1041 1040 1046 # CAO-CAM-HAT + 1677 4 1041 1036 1042 # CAO-CAT-CTT + 1678 12 1048 1042 1049 # HT-CTT-HT + 1679 12 1048 1042 1050 # HT-CTT-HT + 1680 12 1049 1042 1050 # HT-CTT-HT + 1681 1 1051 1052 1053 # CAT-CAO-CAM + 1682 2 1051 1052 1058 # CAT-CAO-HAT + 1683 3 1051 1057 1063 # CAT-CTT-HT + 1684 3 1051 1057 1064 # CAT-CTT-HT + 1685 3 1051 1057 1065 # CAT-CTT-HT + 1686 1 1051 1056 1055 # CAT-CAO-CAM + 1687 2 1051 1056 1062 # CAT-CAO-HAT + 1688 4 1052 1051 1057 # CAO-CAT-CTT + 1689 5 1052 1051 1056 # CAO-CAT-CAO + 1690 6 1052 1053 1054 # CAO-CAM-CAP + 1691 7 1052 1053 1059 # CAO-CAM-HAT + 1692 8 1053 1052 1058 # CAM-CAO-HAT + 1693 9 1053 1054 1055 # CAM-CAP-CAM + 1694 10 1053 1054 1060 # CAM-CAP-HAT + 1695 11 1054 1053 1059 # CAP-CAM-HAT + 1696 6 1056 1055 1054 # CAO-CAM-CAP + 1697 11 1054 1055 1061 # CAP-CAM-HAT + 1698 10 1055 1054 1060 # CAM-CAP-HAT + 1699 8 1055 1056 1062 # CAM-CAO-HAT + 1700 7 1056 1055 1061 # CAO-CAM-HAT + 1701 4 1056 1051 1057 # CAO-CAT-CTT + 1702 12 1063 1057 1064 # HT-CTT-HT + 1703 12 1063 1057 1065 # HT-CTT-HT + 1704 12 1064 1057 1065 # HT-CTT-HT + 1705 1 1066 1067 1068 # CAT-CAO-CAM + 1706 2 1066 1067 1073 # CAT-CAO-HAT + 1707 3 1066 1072 1078 # CAT-CTT-HT + 1708 3 1066 1072 1079 # CAT-CTT-HT + 1709 3 1066 1072 1080 # CAT-CTT-HT + 1710 1 1066 1071 1070 # CAT-CAO-CAM + 1711 2 1066 1071 1077 # CAT-CAO-HAT + 1712 4 1067 1066 1072 # CAO-CAT-CTT + 1713 5 1067 1066 1071 # CAO-CAT-CAO + 1714 6 1067 1068 1069 # CAO-CAM-CAP + 1715 7 1067 1068 1074 # CAO-CAM-HAT + 1716 8 1068 1067 1073 # CAM-CAO-HAT + 1717 9 1068 1069 1070 # CAM-CAP-CAM + 1718 10 1068 1069 1075 # CAM-CAP-HAT + 1719 11 1069 1068 1074 # CAP-CAM-HAT + 1720 6 1071 1070 1069 # CAO-CAM-CAP + 1721 11 1069 1070 1076 # CAP-CAM-HAT + 1722 10 1070 1069 1075 # CAM-CAP-HAT + 1723 8 1070 1071 1077 # CAM-CAO-HAT + 1724 7 1071 1070 1076 # CAO-CAM-HAT + 1725 4 1071 1066 1072 # CAO-CAT-CTT + 1726 12 1078 1072 1079 # HT-CTT-HT + 1727 12 1078 1072 1080 # HT-CTT-HT + 1728 12 1079 1072 1080 # HT-CTT-HT + 1729 1 1081 1082 1083 # CAT-CAO-CAM + 1730 2 1081 1082 1088 # CAT-CAO-HAT + 1731 3 1081 1087 1093 # CAT-CTT-HT + 1732 3 1081 1087 1094 # CAT-CTT-HT + 1733 3 1081 1087 1095 # CAT-CTT-HT + 1734 1 1081 1086 1085 # CAT-CAO-CAM + 1735 2 1081 1086 1092 # CAT-CAO-HAT + 1736 4 1082 1081 1087 # CAO-CAT-CTT + 1737 5 1082 1081 1086 # CAO-CAT-CAO + 1738 6 1082 1083 1084 # CAO-CAM-CAP + 1739 7 1082 1083 1089 # CAO-CAM-HAT + 1740 8 1083 1082 1088 # CAM-CAO-HAT + 1741 9 1083 1084 1085 # CAM-CAP-CAM + 1742 10 1083 1084 1090 # CAM-CAP-HAT + 1743 11 1084 1083 1089 # CAP-CAM-HAT + 1744 6 1086 1085 1084 # CAO-CAM-CAP + 1745 11 1084 1085 1091 # CAP-CAM-HAT + 1746 10 1085 1084 1090 # CAM-CAP-HAT + 1747 8 1085 1086 1092 # CAM-CAO-HAT + 1748 7 1086 1085 1091 # CAO-CAM-HAT + 1749 4 1086 1081 1087 # CAO-CAT-CTT + 1750 12 1093 1087 1094 # HT-CTT-HT + 1751 12 1093 1087 1095 # HT-CTT-HT + 1752 12 1094 1087 1095 # HT-CTT-HT + 1753 1 1096 1097 1098 # CAT-CAO-CAM + 1754 2 1096 1097 1103 # CAT-CAO-HAT + 1755 3 1096 1102 1108 # CAT-CTT-HT + 1756 3 1096 1102 1109 # CAT-CTT-HT + 1757 3 1096 1102 1110 # CAT-CTT-HT + 1758 1 1096 1101 1100 # CAT-CAO-CAM + 1759 2 1096 1101 1107 # CAT-CAO-HAT + 1760 4 1097 1096 1102 # CAO-CAT-CTT + 1761 5 1097 1096 1101 # CAO-CAT-CAO + 1762 6 1097 1098 1099 # CAO-CAM-CAP + 1763 7 1097 1098 1104 # CAO-CAM-HAT + 1764 8 1098 1097 1103 # CAM-CAO-HAT + 1765 9 1098 1099 1100 # CAM-CAP-CAM + 1766 10 1098 1099 1105 # CAM-CAP-HAT + 1767 11 1099 1098 1104 # CAP-CAM-HAT + 1768 6 1101 1100 1099 # CAO-CAM-CAP + 1769 11 1099 1100 1106 # CAP-CAM-HAT + 1770 10 1100 1099 1105 # CAM-CAP-HAT + 1771 8 1100 1101 1107 # CAM-CAO-HAT + 1772 7 1101 1100 1106 # CAO-CAM-HAT + 1773 4 1101 1096 1102 # CAO-CAT-CTT + 1774 12 1108 1102 1109 # HT-CTT-HT + 1775 12 1108 1102 1110 # HT-CTT-HT + 1776 12 1109 1102 1110 # HT-CTT-HT + 1777 1 1111 1112 1113 # CAT-CAO-CAM + 1778 2 1111 1112 1118 # CAT-CAO-HAT + 1779 3 1111 1117 1123 # CAT-CTT-HT + 1780 3 1111 1117 1124 # CAT-CTT-HT + 1781 3 1111 1117 1125 # CAT-CTT-HT + 1782 1 1111 1116 1115 # CAT-CAO-CAM + 1783 2 1111 1116 1122 # CAT-CAO-HAT + 1784 4 1112 1111 1117 # CAO-CAT-CTT + 1785 5 1112 1111 1116 # CAO-CAT-CAO + 1786 6 1112 1113 1114 # CAO-CAM-CAP + 1787 7 1112 1113 1119 # CAO-CAM-HAT + 1788 8 1113 1112 1118 # CAM-CAO-HAT + 1789 9 1113 1114 1115 # CAM-CAP-CAM + 1790 10 1113 1114 1120 # CAM-CAP-HAT + 1791 11 1114 1113 1119 # CAP-CAM-HAT + 1792 6 1116 1115 1114 # CAO-CAM-CAP + 1793 11 1114 1115 1121 # CAP-CAM-HAT + 1794 10 1115 1114 1120 # CAM-CAP-HAT + 1795 8 1115 1116 1122 # CAM-CAO-HAT + 1796 7 1116 1115 1121 # CAO-CAM-HAT + 1797 4 1116 1111 1117 # CAO-CAT-CTT + 1798 12 1123 1117 1124 # HT-CTT-HT + 1799 12 1123 1117 1125 # HT-CTT-HT + 1800 12 1124 1117 1125 # HT-CTT-HT + 1801 1 1126 1127 1128 # CAT-CAO-CAM + 1802 2 1126 1127 1133 # CAT-CAO-HAT + 1803 3 1126 1132 1138 # CAT-CTT-HT + 1804 3 1126 1132 1139 # CAT-CTT-HT + 1805 3 1126 1132 1140 # CAT-CTT-HT + 1806 1 1126 1131 1130 # CAT-CAO-CAM + 1807 2 1126 1131 1137 # CAT-CAO-HAT + 1808 4 1127 1126 1132 # CAO-CAT-CTT + 1809 5 1127 1126 1131 # CAO-CAT-CAO + 1810 6 1127 1128 1129 # CAO-CAM-CAP + 1811 7 1127 1128 1134 # CAO-CAM-HAT + 1812 8 1128 1127 1133 # CAM-CAO-HAT + 1813 9 1128 1129 1130 # CAM-CAP-CAM + 1814 10 1128 1129 1135 # CAM-CAP-HAT + 1815 11 1129 1128 1134 # CAP-CAM-HAT + 1816 6 1131 1130 1129 # CAO-CAM-CAP + 1817 11 1129 1130 1136 # CAP-CAM-HAT + 1818 10 1130 1129 1135 # CAM-CAP-HAT + 1819 8 1130 1131 1137 # CAM-CAO-HAT + 1820 7 1131 1130 1136 # CAO-CAM-HAT + 1821 4 1131 1126 1132 # CAO-CAT-CTT + 1822 12 1138 1132 1139 # HT-CTT-HT + 1823 12 1138 1132 1140 # HT-CTT-HT + 1824 12 1139 1132 1140 # HT-CTT-HT + 1825 1 1141 1142 1143 # CAT-CAO-CAM + 1826 2 1141 1142 1148 # CAT-CAO-HAT + 1827 3 1141 1147 1153 # CAT-CTT-HT + 1828 3 1141 1147 1154 # CAT-CTT-HT + 1829 3 1141 1147 1155 # CAT-CTT-HT + 1830 1 1141 1146 1145 # CAT-CAO-CAM + 1831 2 1141 1146 1152 # CAT-CAO-HAT + 1832 4 1142 1141 1147 # CAO-CAT-CTT + 1833 5 1142 1141 1146 # CAO-CAT-CAO + 1834 6 1142 1143 1144 # CAO-CAM-CAP + 1835 7 1142 1143 1149 # CAO-CAM-HAT + 1836 8 1143 1142 1148 # CAM-CAO-HAT + 1837 9 1143 1144 1145 # CAM-CAP-CAM + 1838 10 1143 1144 1150 # CAM-CAP-HAT + 1839 11 1144 1143 1149 # CAP-CAM-HAT + 1840 6 1146 1145 1144 # CAO-CAM-CAP + 1841 11 1144 1145 1151 # CAP-CAM-HAT + 1842 10 1145 1144 1150 # CAM-CAP-HAT + 1843 8 1145 1146 1152 # CAM-CAO-HAT + 1844 7 1146 1145 1151 # CAO-CAM-HAT + 1845 4 1146 1141 1147 # CAO-CAT-CTT + 1846 12 1153 1147 1154 # HT-CTT-HT + 1847 12 1153 1147 1155 # HT-CTT-HT + 1848 12 1154 1147 1155 # HT-CTT-HT + 1849 1 1156 1157 1158 # CAT-CAO-CAM + 1850 2 1156 1157 1163 # CAT-CAO-HAT + 1851 3 1156 1162 1168 # CAT-CTT-HT + 1852 3 1156 1162 1169 # CAT-CTT-HT + 1853 3 1156 1162 1170 # CAT-CTT-HT + 1854 1 1156 1161 1160 # CAT-CAO-CAM + 1855 2 1156 1161 1167 # CAT-CAO-HAT + 1856 4 1157 1156 1162 # CAO-CAT-CTT + 1857 5 1157 1156 1161 # CAO-CAT-CAO + 1858 6 1157 1158 1159 # CAO-CAM-CAP + 1859 7 1157 1158 1164 # CAO-CAM-HAT + 1860 8 1158 1157 1163 # CAM-CAO-HAT + 1861 9 1158 1159 1160 # CAM-CAP-CAM + 1862 10 1158 1159 1165 # CAM-CAP-HAT + 1863 11 1159 1158 1164 # CAP-CAM-HAT + 1864 6 1161 1160 1159 # CAO-CAM-CAP + 1865 11 1159 1160 1166 # CAP-CAM-HAT + 1866 10 1160 1159 1165 # CAM-CAP-HAT + 1867 8 1160 1161 1167 # CAM-CAO-HAT + 1868 7 1161 1160 1166 # CAO-CAM-HAT + 1869 4 1161 1156 1162 # CAO-CAT-CTT + 1870 12 1168 1162 1169 # HT-CTT-HT + 1871 12 1168 1162 1170 # HT-CTT-HT + 1872 12 1169 1162 1170 # HT-CTT-HT + 1873 1 1171 1172 1173 # CAT-CAO-CAM + 1874 2 1171 1172 1178 # CAT-CAO-HAT + 1875 3 1171 1177 1183 # CAT-CTT-HT + 1876 3 1171 1177 1184 # CAT-CTT-HT + 1877 3 1171 1177 1185 # CAT-CTT-HT + 1878 1 1171 1176 1175 # CAT-CAO-CAM + 1879 2 1171 1176 1182 # CAT-CAO-HAT + 1880 4 1172 1171 1177 # CAO-CAT-CTT + 1881 5 1172 1171 1176 # CAO-CAT-CAO + 1882 6 1172 1173 1174 # CAO-CAM-CAP + 1883 7 1172 1173 1179 # CAO-CAM-HAT + 1884 8 1173 1172 1178 # CAM-CAO-HAT + 1885 9 1173 1174 1175 # CAM-CAP-CAM + 1886 10 1173 1174 1180 # CAM-CAP-HAT + 1887 11 1174 1173 1179 # CAP-CAM-HAT + 1888 6 1176 1175 1174 # CAO-CAM-CAP + 1889 11 1174 1175 1181 # CAP-CAM-HAT + 1890 10 1175 1174 1180 # CAM-CAP-HAT + 1891 8 1175 1176 1182 # CAM-CAO-HAT + 1892 7 1176 1175 1181 # CAO-CAM-HAT + 1893 4 1176 1171 1177 # CAO-CAT-CTT + 1894 12 1183 1177 1184 # HT-CTT-HT + 1895 12 1183 1177 1185 # HT-CTT-HT + 1896 12 1184 1177 1185 # HT-CTT-HT + 1897 1 1186 1187 1188 # CAT-CAO-CAM + 1898 2 1186 1187 1193 # CAT-CAO-HAT + 1899 3 1186 1192 1198 # CAT-CTT-HT + 1900 3 1186 1192 1199 # CAT-CTT-HT + 1901 3 1186 1192 1200 # CAT-CTT-HT + 1902 1 1186 1191 1190 # CAT-CAO-CAM + 1903 2 1186 1191 1197 # CAT-CAO-HAT + 1904 4 1187 1186 1192 # CAO-CAT-CTT + 1905 5 1187 1186 1191 # CAO-CAT-CAO + 1906 6 1187 1188 1189 # CAO-CAM-CAP + 1907 7 1187 1188 1194 # CAO-CAM-HAT + 1908 8 1188 1187 1193 # CAM-CAO-HAT + 1909 9 1188 1189 1190 # CAM-CAP-CAM + 1910 10 1188 1189 1195 # CAM-CAP-HAT + 1911 11 1189 1188 1194 # CAP-CAM-HAT + 1912 6 1191 1190 1189 # CAO-CAM-CAP + 1913 11 1189 1190 1196 # CAP-CAM-HAT + 1914 10 1190 1189 1195 # CAM-CAP-HAT + 1915 8 1190 1191 1197 # CAM-CAO-HAT + 1916 7 1191 1190 1196 # CAO-CAM-HAT + 1917 4 1191 1186 1192 # CAO-CAT-CTT + 1918 12 1198 1192 1199 # HT-CTT-HT + 1919 12 1198 1192 1200 # HT-CTT-HT + 1920 12 1199 1192 1200 # HT-CTT-HT + 1921 1 1201 1202 1203 # CAT-CAO-CAM + 1922 2 1201 1202 1208 # CAT-CAO-HAT + 1923 3 1201 1207 1213 # CAT-CTT-HT + 1924 3 1201 1207 1214 # CAT-CTT-HT + 1925 3 1201 1207 1215 # CAT-CTT-HT + 1926 1 1201 1206 1205 # CAT-CAO-CAM + 1927 2 1201 1206 1212 # CAT-CAO-HAT + 1928 4 1202 1201 1207 # CAO-CAT-CTT + 1929 5 1202 1201 1206 # CAO-CAT-CAO + 1930 6 1202 1203 1204 # CAO-CAM-CAP + 1931 7 1202 1203 1209 # CAO-CAM-HAT + 1932 8 1203 1202 1208 # CAM-CAO-HAT + 1933 9 1203 1204 1205 # CAM-CAP-CAM + 1934 10 1203 1204 1210 # CAM-CAP-HAT + 1935 11 1204 1203 1209 # CAP-CAM-HAT + 1936 6 1206 1205 1204 # CAO-CAM-CAP + 1937 11 1204 1205 1211 # CAP-CAM-HAT + 1938 10 1205 1204 1210 # CAM-CAP-HAT + 1939 8 1205 1206 1212 # CAM-CAO-HAT + 1940 7 1206 1205 1211 # CAO-CAM-HAT + 1941 4 1206 1201 1207 # CAO-CAT-CTT + 1942 12 1213 1207 1214 # HT-CTT-HT + 1943 12 1213 1207 1215 # HT-CTT-HT + 1944 12 1214 1207 1215 # HT-CTT-HT + 1945 1 1216 1217 1218 # CAT-CAO-CAM + 1946 2 1216 1217 1223 # CAT-CAO-HAT + 1947 3 1216 1222 1228 # CAT-CTT-HT + 1948 3 1216 1222 1229 # CAT-CTT-HT + 1949 3 1216 1222 1230 # CAT-CTT-HT + 1950 1 1216 1221 1220 # CAT-CAO-CAM + 1951 2 1216 1221 1227 # CAT-CAO-HAT + 1952 4 1217 1216 1222 # CAO-CAT-CTT + 1953 5 1217 1216 1221 # CAO-CAT-CAO + 1954 6 1217 1218 1219 # CAO-CAM-CAP + 1955 7 1217 1218 1224 # CAO-CAM-HAT + 1956 8 1218 1217 1223 # CAM-CAO-HAT + 1957 9 1218 1219 1220 # CAM-CAP-CAM + 1958 10 1218 1219 1225 # CAM-CAP-HAT + 1959 11 1219 1218 1224 # CAP-CAM-HAT + 1960 6 1221 1220 1219 # CAO-CAM-CAP + 1961 11 1219 1220 1226 # CAP-CAM-HAT + 1962 10 1220 1219 1225 # CAM-CAP-HAT + 1963 8 1220 1221 1227 # CAM-CAO-HAT + 1964 7 1221 1220 1226 # CAO-CAM-HAT + 1965 4 1221 1216 1222 # CAO-CAT-CTT + 1966 12 1228 1222 1229 # HT-CTT-HT + 1967 12 1228 1222 1230 # HT-CTT-HT + 1968 12 1229 1222 1230 # HT-CTT-HT + 1969 1 1231 1232 1233 # CAT-CAO-CAM + 1970 2 1231 1232 1238 # CAT-CAO-HAT + 1971 3 1231 1237 1243 # CAT-CTT-HT + 1972 3 1231 1237 1244 # CAT-CTT-HT + 1973 3 1231 1237 1245 # CAT-CTT-HT + 1974 1 1231 1236 1235 # CAT-CAO-CAM + 1975 2 1231 1236 1242 # CAT-CAO-HAT + 1976 4 1232 1231 1237 # CAO-CAT-CTT + 1977 5 1232 1231 1236 # CAO-CAT-CAO + 1978 6 1232 1233 1234 # CAO-CAM-CAP + 1979 7 1232 1233 1239 # CAO-CAM-HAT + 1980 8 1233 1232 1238 # CAM-CAO-HAT + 1981 9 1233 1234 1235 # CAM-CAP-CAM + 1982 10 1233 1234 1240 # CAM-CAP-HAT + 1983 11 1234 1233 1239 # CAP-CAM-HAT + 1984 6 1236 1235 1234 # CAO-CAM-CAP + 1985 11 1234 1235 1241 # CAP-CAM-HAT + 1986 10 1235 1234 1240 # CAM-CAP-HAT + 1987 8 1235 1236 1242 # CAM-CAO-HAT + 1988 7 1236 1235 1241 # CAO-CAM-HAT + 1989 4 1236 1231 1237 # CAO-CAT-CTT + 1990 12 1243 1237 1244 # HT-CTT-HT + 1991 12 1243 1237 1245 # HT-CTT-HT + 1992 12 1244 1237 1245 # HT-CTT-HT + 1993 1 1246 1247 1248 # CAT-CAO-CAM + 1994 2 1246 1247 1253 # CAT-CAO-HAT + 1995 3 1246 1252 1258 # CAT-CTT-HT + 1996 3 1246 1252 1259 # CAT-CTT-HT + 1997 3 1246 1252 1260 # CAT-CTT-HT + 1998 1 1246 1251 1250 # CAT-CAO-CAM + 1999 2 1246 1251 1257 # CAT-CAO-HAT + 2000 4 1247 1246 1252 # CAO-CAT-CTT + 2001 5 1247 1246 1251 # CAO-CAT-CAO + 2002 6 1247 1248 1249 # CAO-CAM-CAP + 2003 7 1247 1248 1254 # CAO-CAM-HAT + 2004 8 1248 1247 1253 # CAM-CAO-HAT + 2005 9 1248 1249 1250 # CAM-CAP-CAM + 2006 10 1248 1249 1255 # CAM-CAP-HAT + 2007 11 1249 1248 1254 # CAP-CAM-HAT + 2008 6 1251 1250 1249 # CAO-CAM-CAP + 2009 11 1249 1250 1256 # CAP-CAM-HAT + 2010 10 1250 1249 1255 # CAM-CAP-HAT + 2011 8 1250 1251 1257 # CAM-CAO-HAT + 2012 7 1251 1250 1256 # CAO-CAM-HAT + 2013 4 1251 1246 1252 # CAO-CAT-CTT + 2014 12 1258 1252 1259 # HT-CTT-HT + 2015 12 1258 1252 1260 # HT-CTT-HT + 2016 12 1259 1252 1260 # HT-CTT-HT + 2017 1 1261 1262 1263 # CAT-CAO-CAM + 2018 2 1261 1262 1268 # CAT-CAO-HAT + 2019 3 1261 1267 1273 # CAT-CTT-HT + 2020 3 1261 1267 1274 # CAT-CTT-HT + 2021 3 1261 1267 1275 # CAT-CTT-HT + 2022 1 1261 1266 1265 # CAT-CAO-CAM + 2023 2 1261 1266 1272 # CAT-CAO-HAT + 2024 4 1262 1261 1267 # CAO-CAT-CTT + 2025 5 1262 1261 1266 # CAO-CAT-CAO + 2026 6 1262 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2474 2 1546 1547 1553 # CAT-CAO-HAT + 2475 3 1546 1552 1558 # CAT-CTT-HT + 2476 3 1546 1552 1559 # CAT-CTT-HT + 2477 3 1546 1552 1560 # CAT-CTT-HT + 2478 1 1546 1551 1550 # CAT-CAO-CAM + 2479 2 1546 1551 1557 # CAT-CAO-HAT + 2480 4 1547 1546 1552 # CAO-CAT-CTT + 2481 5 1547 1546 1551 # CAO-CAT-CAO + 2482 6 1547 1548 1549 # CAO-CAM-CAP + 2483 7 1547 1548 1554 # CAO-CAM-HAT + 2484 8 1548 1547 1553 # CAM-CAO-HAT + 2485 9 1548 1549 1550 # CAM-CAP-CAM + 2486 10 1548 1549 1555 # CAM-CAP-HAT + 2487 11 1549 1548 1554 # CAP-CAM-HAT + 2488 6 1551 1550 1549 # CAO-CAM-CAP + 2489 11 1549 1550 1556 # CAP-CAM-HAT + 2490 10 1550 1549 1555 # CAM-CAP-HAT + 2491 8 1550 1551 1557 # CAM-CAO-HAT + 2492 7 1551 1550 1556 # CAO-CAM-HAT + 2493 4 1551 1546 1552 # CAO-CAT-CTT + 2494 12 1558 1552 1559 # HT-CTT-HT + 2495 12 1558 1552 1560 # HT-CTT-HT + 2496 12 1559 1552 1560 # HT-CTT-HT + 2497 1 1561 1562 1563 # CAT-CAO-CAM + 2498 2 1561 1562 1568 # CAT-CAO-HAT + 2499 3 1561 1567 1573 # CAT-CTT-HT + 2500 3 1561 1567 1574 # CAT-CTT-HT + 2501 3 1561 1567 1575 # CAT-CTT-HT + 2502 1 1561 1566 1565 # CAT-CAO-CAM + 2503 2 1561 1566 1572 # CAT-CAO-HAT + 2504 4 1562 1561 1567 # CAO-CAT-CTT + 2505 5 1562 1561 1566 # CAO-CAT-CAO + 2506 6 1562 1563 1564 # CAO-CAM-CAP + 2507 7 1562 1563 1569 # CAO-CAM-HAT + 2508 8 1563 1562 1568 # CAM-CAO-HAT + 2509 9 1563 1564 1565 # CAM-CAP-CAM + 2510 10 1563 1564 1570 # CAM-CAP-HAT + 2511 11 1564 1563 1569 # CAP-CAM-HAT + 2512 6 1566 1565 1564 # CAO-CAM-CAP + 2513 11 1564 1565 1571 # CAP-CAM-HAT + 2514 10 1565 1564 1570 # CAM-CAP-HAT + 2515 8 1565 1566 1572 # CAM-CAO-HAT + 2516 7 1566 1565 1571 # CAO-CAM-HAT + 2517 4 1566 1561 1567 # CAO-CAT-CTT + 2518 12 1573 1567 1574 # HT-CTT-HT + 2519 12 1573 1567 1575 # HT-CTT-HT + 2520 12 1574 1567 1575 # HT-CTT-HT + 2521 1 1576 1577 1578 # CAT-CAO-CAM + 2522 2 1576 1577 1583 # CAT-CAO-HAT + 2523 3 1576 1582 1588 # CAT-CTT-HT + 2524 3 1576 1582 1589 # CAT-CTT-HT + 2525 3 1576 1582 1590 # CAT-CTT-HT + 2526 1 1576 1581 1580 # CAT-CAO-CAM + 2527 2 1576 1581 1587 # CAT-CAO-HAT + 2528 4 1577 1576 1582 # CAO-CAT-CTT + 2529 5 1577 1576 1581 # CAO-CAT-CAO + 2530 6 1577 1578 1579 # CAO-CAM-CAP + 2531 7 1577 1578 1584 # CAO-CAM-HAT + 2532 8 1578 1577 1583 # CAM-CAO-HAT + 2533 9 1578 1579 1580 # CAM-CAP-CAM + 2534 10 1578 1579 1585 # CAM-CAP-HAT + 2535 11 1579 1578 1584 # CAP-CAM-HAT + 2536 6 1581 1580 1579 # CAO-CAM-CAP + 2537 11 1579 1580 1586 # CAP-CAM-HAT + 2538 10 1580 1579 1585 # CAM-CAP-HAT + 2539 8 1580 1581 1587 # CAM-CAO-HAT + 2540 7 1581 1580 1586 # CAO-CAM-HAT + 2541 4 1581 1576 1582 # CAO-CAT-CTT + 2542 12 1588 1582 1589 # HT-CTT-HT + 2543 12 1588 1582 1590 # HT-CTT-HT + 2544 12 1589 1582 1590 # HT-CTT-HT + 2545 1 1591 1592 1593 # CAT-CAO-CAM + 2546 2 1591 1592 1598 # CAT-CAO-HAT + 2547 3 1591 1597 1603 # CAT-CTT-HT + 2548 3 1591 1597 1604 # CAT-CTT-HT + 2549 3 1591 1597 1605 # CAT-CTT-HT + 2550 1 1591 1596 1595 # CAT-CAO-CAM + 2551 2 1591 1596 1602 # CAT-CAO-HAT + 2552 4 1592 1591 1597 # CAO-CAT-CTT + 2553 5 1592 1591 1596 # CAO-CAT-CAO + 2554 6 1592 1593 1594 # CAO-CAM-CAP + 2555 7 1592 1593 1599 # CAO-CAM-HAT + 2556 8 1593 1592 1598 # CAM-CAO-HAT + 2557 9 1593 1594 1595 # CAM-CAP-CAM + 2558 10 1593 1594 1600 # CAM-CAP-HAT + 2559 11 1594 1593 1599 # CAP-CAM-HAT + 2560 6 1596 1595 1594 # CAO-CAM-CAP + 2561 11 1594 1595 1601 # CAP-CAM-HAT + 2562 10 1595 1594 1600 # CAM-CAP-HAT + 2563 8 1595 1596 1602 # CAM-CAO-HAT + 2564 7 1596 1595 1601 # CAO-CAM-HAT + 2565 4 1596 1591 1597 # CAO-CAT-CTT + 2566 12 1603 1597 1604 # HT-CTT-HT + 2567 12 1603 1597 1605 # HT-CTT-HT + 2568 12 1604 1597 1605 # HT-CTT-HT + 2569 1 1606 1607 1608 # CAT-CAO-CAM + 2570 2 1606 1607 1613 # CAT-CAO-HAT + 2571 3 1606 1612 1618 # CAT-CTT-HT + 2572 3 1606 1612 1619 # CAT-CTT-HT + 2573 3 1606 1612 1620 # CAT-CTT-HT + 2574 1 1606 1611 1610 # CAT-CAO-CAM + 2575 2 1606 1611 1617 # CAT-CAO-HAT + 2576 4 1607 1606 1612 # CAO-CAT-CTT + 2577 5 1607 1606 1611 # CAO-CAT-CAO + 2578 6 1607 1608 1609 # CAO-CAM-CAP + 2579 7 1607 1608 1614 # CAO-CAM-HAT + 2580 8 1608 1607 1613 # CAM-CAO-HAT + 2581 9 1608 1609 1610 # CAM-CAP-CAM + 2582 10 1608 1609 1615 # CAM-CAP-HAT + 2583 11 1609 1608 1614 # CAP-CAM-HAT + 2584 6 1611 1610 1609 # CAO-CAM-CAP + 2585 11 1609 1610 1616 # CAP-CAM-HAT + 2586 10 1610 1609 1615 # CAM-CAP-HAT + 2587 8 1610 1611 1617 # CAM-CAO-HAT + 2588 7 1611 1610 1616 # CAO-CAM-HAT + 2589 4 1611 1606 1612 # CAO-CAT-CTT + 2590 12 1618 1612 1619 # HT-CTT-HT + 2591 12 1618 1612 1620 # HT-CTT-HT + 2592 12 1619 1612 1620 # HT-CTT-HT + 2593 1 1621 1622 1623 # CAT-CAO-CAM + 2594 2 1621 1622 1628 # CAT-CAO-HAT + 2595 3 1621 1627 1633 # CAT-CTT-HT + 2596 3 1621 1627 1634 # CAT-CTT-HT + 2597 3 1621 1627 1635 # CAT-CTT-HT + 2598 1 1621 1626 1625 # CAT-CAO-CAM + 2599 2 1621 1626 1632 # CAT-CAO-HAT + 2600 4 1622 1621 1627 # CAO-CAT-CTT + 2601 5 1622 1621 1626 # CAO-CAT-CAO + 2602 6 1622 1623 1624 # CAO-CAM-CAP + 2603 7 1622 1623 1629 # CAO-CAM-HAT + 2604 8 1623 1622 1628 # CAM-CAO-HAT + 2605 9 1623 1624 1625 # CAM-CAP-CAM + 2606 10 1623 1624 1630 # CAM-CAP-HAT + 2607 11 1624 1623 1629 # CAP-CAM-HAT + 2608 6 1626 1625 1624 # CAO-CAM-CAP + 2609 11 1624 1625 1631 # CAP-CAM-HAT + 2610 10 1625 1624 1630 # CAM-CAP-HAT + 2611 8 1625 1626 1632 # CAM-CAO-HAT + 2612 7 1626 1625 1631 # CAO-CAM-HAT + 2613 4 1626 1621 1627 # CAO-CAT-CTT + 2614 12 1633 1627 1634 # HT-CTT-HT + 2615 12 1633 1627 1635 # HT-CTT-HT + 2616 12 1634 1627 1635 # HT-CTT-HT + 2617 1 1636 1637 1638 # CAT-CAO-CAM + 2618 2 1636 1637 1643 # CAT-CAO-HAT + 2619 3 1636 1642 1648 # CAT-CTT-HT + 2620 3 1636 1642 1649 # CAT-CTT-HT + 2621 3 1636 1642 1650 # CAT-CTT-HT + 2622 1 1636 1641 1640 # CAT-CAO-CAM + 2623 2 1636 1641 1647 # CAT-CAO-HAT + 2624 4 1637 1636 1642 # CAO-CAT-CTT + 2625 5 1637 1636 1641 # CAO-CAT-CAO + 2626 6 1637 1638 1639 # CAO-CAM-CAP + 2627 7 1637 1638 1644 # CAO-CAM-HAT + 2628 8 1638 1637 1643 # CAM-CAO-HAT + 2629 9 1638 1639 1640 # CAM-CAP-CAM + 2630 10 1638 1639 1645 # CAM-CAP-HAT + 2631 11 1639 1638 1644 # CAP-CAM-HAT + 2632 6 1641 1640 1639 # CAO-CAM-CAP + 2633 11 1639 1640 1646 # CAP-CAM-HAT + 2634 10 1640 1639 1645 # CAM-CAP-HAT + 2635 8 1640 1641 1647 # CAM-CAO-HAT + 2636 7 1641 1640 1646 # CAO-CAM-HAT + 2637 4 1641 1636 1642 # CAO-CAT-CTT + 2638 12 1648 1642 1649 # HT-CTT-HT + 2639 12 1648 1642 1650 # HT-CTT-HT + 2640 12 1649 1642 1650 # HT-CTT-HT + 2641 1 1651 1652 1653 # CAT-CAO-CAM + 2642 2 1651 1652 1658 # CAT-CAO-HAT + 2643 3 1651 1657 1663 # CAT-CTT-HT + 2644 3 1651 1657 1664 # CAT-CTT-HT + 2645 3 1651 1657 1665 # CAT-CTT-HT + 2646 1 1651 1656 1655 # CAT-CAO-CAM + 2647 2 1651 1656 1662 # CAT-CAO-HAT + 2648 4 1652 1651 1657 # CAO-CAT-CTT + 2649 5 1652 1651 1656 # CAO-CAT-CAO + 2650 6 1652 1653 1654 # CAO-CAM-CAP + 2651 7 1652 1653 1659 # CAO-CAM-HAT + 2652 8 1653 1652 1658 # CAM-CAO-HAT + 2653 9 1653 1654 1655 # CAM-CAP-CAM + 2654 10 1653 1654 1660 # CAM-CAP-HAT + 2655 11 1654 1653 1659 # CAP-CAM-HAT + 2656 6 1656 1655 1654 # CAO-CAM-CAP + 2657 11 1654 1655 1661 # CAP-CAM-HAT + 2658 10 1655 1654 1660 # CAM-CAP-HAT + 2659 8 1655 1656 1662 # CAM-CAO-HAT + 2660 7 1656 1655 1661 # CAO-CAM-HAT + 2661 4 1656 1651 1657 # CAO-CAT-CTT + 2662 12 1663 1657 1664 # HT-CTT-HT + 2663 12 1663 1657 1665 # HT-CTT-HT + 2664 12 1664 1657 1665 # HT-CTT-HT + 2665 1 1666 1667 1668 # CAT-CAO-CAM + 2666 2 1666 1667 1673 # CAT-CAO-HAT + 2667 3 1666 1672 1678 # CAT-CTT-HT + 2668 3 1666 1672 1679 # CAT-CTT-HT + 2669 3 1666 1672 1680 # CAT-CTT-HT + 2670 1 1666 1671 1670 # CAT-CAO-CAM + 2671 2 1666 1671 1677 # CAT-CAO-HAT + 2672 4 1667 1666 1672 # CAO-CAT-CTT + 2673 5 1667 1666 1671 # CAO-CAT-CAO + 2674 6 1667 1668 1669 # CAO-CAM-CAP + 2675 7 1667 1668 1674 # CAO-CAM-HAT + 2676 8 1668 1667 1673 # CAM-CAO-HAT + 2677 9 1668 1669 1670 # CAM-CAP-CAM + 2678 10 1668 1669 1675 # CAM-CAP-HAT + 2679 11 1669 1668 1674 # CAP-CAM-HAT + 2680 6 1671 1670 1669 # CAO-CAM-CAP + 2681 11 1669 1670 1676 # CAP-CAM-HAT + 2682 10 1670 1669 1675 # CAM-CAP-HAT + 2683 8 1670 1671 1677 # CAM-CAO-HAT + 2684 7 1671 1670 1676 # CAO-CAM-HAT + 2685 4 1671 1666 1672 # CAO-CAT-CTT + 2686 12 1678 1672 1679 # HT-CTT-HT + 2687 12 1678 1672 1680 # HT-CTT-HT + 2688 12 1679 1672 1680 # HT-CTT-HT + 2689 1 1681 1682 1683 # CAT-CAO-CAM + 2690 2 1681 1682 1688 # CAT-CAO-HAT + 2691 3 1681 1687 1693 # CAT-CTT-HT + 2692 3 1681 1687 1694 # CAT-CTT-HT + 2693 3 1681 1687 1695 # CAT-CTT-HT + 2694 1 1681 1686 1685 # CAT-CAO-CAM + 2695 2 1681 1686 1692 # CAT-CAO-HAT + 2696 4 1682 1681 1687 # CAO-CAT-CTT + 2697 5 1682 1681 1686 # CAO-CAT-CAO + 2698 6 1682 1683 1684 # CAO-CAM-CAP + 2699 7 1682 1683 1689 # CAO-CAM-HAT + 2700 8 1683 1682 1688 # CAM-CAO-HAT + 2701 9 1683 1684 1685 # CAM-CAP-CAM + 2702 10 1683 1684 1690 # CAM-CAP-HAT + 2703 11 1684 1683 1689 # CAP-CAM-HAT + 2704 6 1686 1685 1684 # CAO-CAM-CAP + 2705 11 1684 1685 1691 # CAP-CAM-HAT + 2706 10 1685 1684 1690 # CAM-CAP-HAT + 2707 8 1685 1686 1692 # CAM-CAO-HAT + 2708 7 1686 1685 1691 # CAO-CAM-HAT + 2709 4 1686 1681 1687 # CAO-CAT-CTT + 2710 12 1693 1687 1694 # HT-CTT-HT + 2711 12 1693 1687 1695 # HT-CTT-HT + 2712 12 1694 1687 1695 # HT-CTT-HT + 2713 1 1696 1697 1698 # CAT-CAO-CAM + 2714 2 1696 1697 1703 # CAT-CAO-HAT + 2715 3 1696 1702 1708 # CAT-CTT-HT + 2716 3 1696 1702 1709 # CAT-CTT-HT + 2717 3 1696 1702 1710 # CAT-CTT-HT + 2718 1 1696 1701 1700 # CAT-CAO-CAM + 2719 2 1696 1701 1707 # CAT-CAO-HAT + 2720 4 1697 1696 1702 # CAO-CAT-CTT + 2721 5 1697 1696 1701 # CAO-CAT-CAO + 2722 6 1697 1698 1699 # CAO-CAM-CAP + 2723 7 1697 1698 1704 # CAO-CAM-HAT + 2724 8 1698 1697 1703 # CAM-CAO-HAT + 2725 9 1698 1699 1700 # CAM-CAP-CAM + 2726 10 1698 1699 1705 # CAM-CAP-HAT + 2727 11 1699 1698 1704 # CAP-CAM-HAT + 2728 6 1701 1700 1699 # CAO-CAM-CAP + 2729 11 1699 1700 1706 # CAP-CAM-HAT + 2730 10 1700 1699 1705 # CAM-CAP-HAT + 2731 8 1700 1701 1707 # CAM-CAO-HAT + 2732 7 1701 1700 1706 # CAO-CAM-HAT + 2733 4 1701 1696 1702 # CAO-CAT-CTT + 2734 12 1708 1702 1709 # HT-CTT-HT + 2735 12 1708 1702 1710 # HT-CTT-HT + 2736 12 1709 1702 1710 # HT-CTT-HT + 2737 1 1711 1712 1713 # CAT-CAO-CAM + 2738 2 1711 1712 1718 # CAT-CAO-HAT + 2739 3 1711 1717 1723 # CAT-CTT-HT + 2740 3 1711 1717 1724 # CAT-CTT-HT + 2741 3 1711 1717 1725 # CAT-CTT-HT + 2742 1 1711 1716 1715 # CAT-CAO-CAM + 2743 2 1711 1716 1722 # CAT-CAO-HAT + 2744 4 1712 1711 1717 # CAO-CAT-CTT + 2745 5 1712 1711 1716 # CAO-CAT-CAO + 2746 6 1712 1713 1714 # CAO-CAM-CAP + 2747 7 1712 1713 1719 # CAO-CAM-HAT + 2748 8 1713 1712 1718 # CAM-CAO-HAT + 2749 9 1713 1714 1715 # CAM-CAP-CAM + 2750 10 1713 1714 1720 # CAM-CAP-HAT + 2751 11 1714 1713 1719 # CAP-CAM-HAT + 2752 6 1716 1715 1714 # CAO-CAM-CAP + 2753 11 1714 1715 1721 # CAP-CAM-HAT + 2754 10 1715 1714 1720 # CAM-CAP-HAT + 2755 8 1715 1716 1722 # CAM-CAO-HAT + 2756 7 1716 1715 1721 # CAO-CAM-HAT + 2757 4 1716 1711 1717 # CAO-CAT-CTT + 2758 12 1723 1717 1724 # HT-CTT-HT + 2759 12 1723 1717 1725 # HT-CTT-HT + 2760 12 1724 1717 1725 # HT-CTT-HT + 2761 1 1726 1727 1728 # CAT-CAO-CAM + 2762 2 1726 1727 1733 # CAT-CAO-HAT + 2763 3 1726 1732 1738 # CAT-CTT-HT + 2764 3 1726 1732 1739 # CAT-CTT-HT + 2765 3 1726 1732 1740 # CAT-CTT-HT + 2766 1 1726 1731 1730 # CAT-CAO-CAM + 2767 2 1726 1731 1737 # CAT-CAO-HAT + 2768 4 1727 1726 1732 # CAO-CAT-CTT + 2769 5 1727 1726 1731 # CAO-CAT-CAO + 2770 6 1727 1728 1729 # CAO-CAM-CAP + 2771 7 1727 1728 1734 # CAO-CAM-HAT + 2772 8 1728 1727 1733 # CAM-CAO-HAT + 2773 9 1728 1729 1730 # CAM-CAP-CAM + 2774 10 1728 1729 1735 # CAM-CAP-HAT + 2775 11 1729 1728 1734 # CAP-CAM-HAT + 2776 6 1731 1730 1729 # CAO-CAM-CAP + 2777 11 1729 1730 1736 # CAP-CAM-HAT + 2778 10 1730 1729 1735 # CAM-CAP-HAT + 2779 8 1730 1731 1737 # CAM-CAO-HAT + 2780 7 1731 1730 1736 # CAO-CAM-HAT + 2781 4 1731 1726 1732 # CAO-CAT-CTT + 2782 12 1738 1732 1739 # HT-CTT-HT + 2783 12 1738 1732 1740 # HT-CTT-HT + 2784 12 1739 1732 1740 # HT-CTT-HT + 2785 1 1741 1742 1743 # CAT-CAO-CAM + 2786 2 1741 1742 1748 # CAT-CAO-HAT + 2787 3 1741 1747 1753 # CAT-CTT-HT + 2788 3 1741 1747 1754 # CAT-CTT-HT + 2789 3 1741 1747 1755 # CAT-CTT-HT + 2790 1 1741 1746 1745 # CAT-CAO-CAM + 2791 2 1741 1746 1752 # CAT-CAO-HAT + 2792 4 1742 1741 1747 # CAO-CAT-CTT + 2793 5 1742 1741 1746 # CAO-CAT-CAO + 2794 6 1742 1743 1744 # CAO-CAM-CAP + 2795 7 1742 1743 1749 # CAO-CAM-HAT + 2796 8 1743 1742 1748 # CAM-CAO-HAT + 2797 9 1743 1744 1745 # CAM-CAP-CAM + 2798 10 1743 1744 1750 # CAM-CAP-HAT + 2799 11 1744 1743 1749 # CAP-CAM-HAT + 2800 6 1746 1745 1744 # CAO-CAM-CAP + 2801 11 1744 1745 1751 # CAP-CAM-HAT + 2802 10 1745 1744 1750 # CAM-CAP-HAT + 2803 8 1745 1746 1752 # CAM-CAO-HAT + 2804 7 1746 1745 1751 # CAO-CAM-HAT + 2805 4 1746 1741 1747 # CAO-CAT-CTT + 2806 12 1753 1747 1754 # HT-CTT-HT + 2807 12 1753 1747 1755 # HT-CTT-HT + 2808 12 1754 1747 1755 # HT-CTT-HT + 2809 1 1756 1757 1758 # CAT-CAO-CAM + 2810 2 1756 1757 1763 # CAT-CAO-HAT + 2811 3 1756 1762 1768 # CAT-CTT-HT + 2812 3 1756 1762 1769 # CAT-CTT-HT + 2813 3 1756 1762 1770 # CAT-CTT-HT + 2814 1 1756 1761 1760 # CAT-CAO-CAM + 2815 2 1756 1761 1767 # CAT-CAO-HAT + 2816 4 1757 1756 1762 # CAO-CAT-CTT + 2817 5 1757 1756 1761 # CAO-CAT-CAO + 2818 6 1757 1758 1759 # CAO-CAM-CAP + 2819 7 1757 1758 1764 # CAO-CAM-HAT + 2820 8 1758 1757 1763 # CAM-CAO-HAT + 2821 9 1758 1759 1760 # CAM-CAP-CAM + 2822 10 1758 1759 1765 # CAM-CAP-HAT + 2823 11 1759 1758 1764 # CAP-CAM-HAT + 2824 6 1761 1760 1759 # CAO-CAM-CAP + 2825 11 1759 1760 1766 # CAP-CAM-HAT + 2826 10 1760 1759 1765 # CAM-CAP-HAT + 2827 8 1760 1761 1767 # CAM-CAO-HAT + 2828 7 1761 1760 1766 # CAO-CAM-HAT + 2829 4 1761 1756 1762 # CAO-CAT-CTT + 2830 12 1768 1762 1769 # HT-CTT-HT + 2831 12 1768 1762 1770 # HT-CTT-HT + 2832 12 1769 1762 1770 # HT-CTT-HT + 2833 1 1771 1772 1773 # CAT-CAO-CAM + 2834 2 1771 1772 1778 # CAT-CAO-HAT + 2835 3 1771 1777 1783 # CAT-CTT-HT + 2836 3 1771 1777 1784 # CAT-CTT-HT + 2837 3 1771 1777 1785 # CAT-CTT-HT + 2838 1 1771 1776 1775 # CAT-CAO-CAM + 2839 2 1771 1776 1782 # CAT-CAO-HAT + 2840 4 1772 1771 1777 # CAO-CAT-CTT + 2841 5 1772 1771 1776 # CAO-CAT-CAO + 2842 6 1772 1773 1774 # CAO-CAM-CAP + 2843 7 1772 1773 1779 # CAO-CAM-HAT + 2844 8 1773 1772 1778 # CAM-CAO-HAT + 2845 9 1773 1774 1775 # CAM-CAP-CAM + 2846 10 1773 1774 1780 # CAM-CAP-HAT + 2847 11 1774 1773 1779 # CAP-CAM-HAT + 2848 6 1776 1775 1774 # CAO-CAM-CAP + 2849 11 1774 1775 1781 # CAP-CAM-HAT + 2850 10 1775 1774 1780 # CAM-CAP-HAT + 2851 8 1775 1776 1782 # CAM-CAO-HAT + 2852 7 1776 1775 1781 # CAO-CAM-HAT + 2853 4 1776 1771 1777 # CAO-CAT-CTT + 2854 12 1783 1777 1784 # HT-CTT-HT + 2855 12 1783 1777 1785 # HT-CTT-HT + 2856 12 1784 1777 1785 # HT-CTT-HT + 2857 1 1786 1787 1788 # CAT-CAO-CAM + 2858 2 1786 1787 1793 # CAT-CAO-HAT + 2859 3 1786 1792 1798 # CAT-CTT-HT + 2860 3 1786 1792 1799 # CAT-CTT-HT + 2861 3 1786 1792 1800 # CAT-CTT-HT + 2862 1 1786 1791 1790 # CAT-CAO-CAM + 2863 2 1786 1791 1797 # CAT-CAO-HAT + 2864 4 1787 1786 1792 # CAO-CAT-CTT + 2865 5 1787 1786 1791 # CAO-CAT-CAO + 2866 6 1787 1788 1789 # CAO-CAM-CAP + 2867 7 1787 1788 1794 # CAO-CAM-HAT + 2868 8 1788 1787 1793 # CAM-CAO-HAT + 2869 9 1788 1789 1790 # CAM-CAP-CAM + 2870 10 1788 1789 1795 # CAM-CAP-HAT + 2871 11 1789 1788 1794 # CAP-CAM-HAT + 2872 6 1791 1790 1789 # CAO-CAM-CAP + 2873 11 1789 1790 1796 # CAP-CAM-HAT + 2874 10 1790 1789 1795 # CAM-CAP-HAT + 2875 8 1790 1791 1797 # CAM-CAO-HAT + 2876 7 1791 1790 1796 # CAO-CAM-HAT + 2877 4 1791 1786 1792 # CAO-CAT-CTT + 2878 12 1798 1792 1799 # HT-CTT-HT + 2879 12 1798 1792 1800 # HT-CTT-HT + 2880 12 1799 1792 1800 # HT-CTT-HT + 2881 1 1801 1802 1803 # CAT-CAO-CAM + 2882 2 1801 1802 1808 # CAT-CAO-HAT + 2883 3 1801 1807 1813 # CAT-CTT-HT + 2884 3 1801 1807 1814 # CAT-CTT-HT + 2885 3 1801 1807 1815 # CAT-CTT-HT + 2886 1 1801 1806 1805 # CAT-CAO-CAM + 2887 2 1801 1806 1812 # CAT-CAO-HAT + 2888 4 1802 1801 1807 # CAO-CAT-CTT + 2889 5 1802 1801 1806 # CAO-CAT-CAO + 2890 6 1802 1803 1804 # CAO-CAM-CAP + 2891 7 1802 1803 1809 # CAO-CAM-HAT + 2892 8 1803 1802 1808 # CAM-CAO-HAT + 2893 9 1803 1804 1805 # CAM-CAP-CAM + 2894 10 1803 1804 1810 # CAM-CAP-HAT + 2895 11 1804 1803 1809 # CAP-CAM-HAT + 2896 6 1806 1805 1804 # CAO-CAM-CAP + 2897 11 1804 1805 1811 # CAP-CAM-HAT + 2898 10 1805 1804 1810 # CAM-CAP-HAT + 2899 8 1805 1806 1812 # CAM-CAO-HAT + 2900 7 1806 1805 1811 # CAO-CAM-HAT + 2901 4 1806 1801 1807 # CAO-CAT-CTT + 2902 12 1813 1807 1814 # HT-CTT-HT + 2903 12 1813 1807 1815 # HT-CTT-HT + 2904 12 1814 1807 1815 # HT-CTT-HT + 2905 1 1816 1817 1818 # CAT-CAO-CAM + 2906 2 1816 1817 1823 # CAT-CAO-HAT + 2907 3 1816 1822 1828 # CAT-CTT-HT + 2908 3 1816 1822 1829 # CAT-CTT-HT + 2909 3 1816 1822 1830 # CAT-CTT-HT + 2910 1 1816 1821 1820 # CAT-CAO-CAM + 2911 2 1816 1821 1827 # CAT-CAO-HAT + 2912 4 1817 1816 1822 # CAO-CAT-CTT + 2913 5 1817 1816 1821 # CAO-CAT-CAO + 2914 6 1817 1818 1819 # CAO-CAM-CAP + 2915 7 1817 1818 1824 # CAO-CAM-HAT + 2916 8 1818 1817 1823 # CAM-CAO-HAT + 2917 9 1818 1819 1820 # CAM-CAP-CAM + 2918 10 1818 1819 1825 # CAM-CAP-HAT + 2919 11 1819 1818 1824 # CAP-CAM-HAT + 2920 6 1821 1820 1819 # CAO-CAM-CAP + 2921 11 1819 1820 1826 # CAP-CAM-HAT + 2922 10 1820 1819 1825 # CAM-CAP-HAT + 2923 8 1820 1821 1827 # CAM-CAO-HAT + 2924 7 1821 1820 1826 # CAO-CAM-HAT + 2925 4 1821 1816 1822 # CAO-CAT-CTT + 2926 12 1828 1822 1829 # HT-CTT-HT + 2927 12 1828 1822 1830 # HT-CTT-HT + 2928 12 1829 1822 1830 # HT-CTT-HT + 2929 1 1831 1832 1833 # CAT-CAO-CAM + 2930 2 1831 1832 1838 # CAT-CAO-HAT + 2931 3 1831 1837 1843 # CAT-CTT-HT + 2932 3 1831 1837 1844 # CAT-CTT-HT + 2933 3 1831 1837 1845 # CAT-CTT-HT + 2934 1 1831 1836 1835 # CAT-CAO-CAM + 2935 2 1831 1836 1842 # CAT-CAO-HAT + 2936 4 1832 1831 1837 # CAO-CAT-CTT + 2937 5 1832 1831 1836 # CAO-CAT-CAO + 2938 6 1832 1833 1834 # CAO-CAM-CAP + 2939 7 1832 1833 1839 # CAO-CAM-HAT + 2940 8 1833 1832 1838 # CAM-CAO-HAT + 2941 9 1833 1834 1835 # CAM-CAP-CAM + 2942 10 1833 1834 1840 # CAM-CAP-HAT + 2943 11 1834 1833 1839 # CAP-CAM-HAT + 2944 6 1836 1835 1834 # CAO-CAM-CAP + 2945 11 1834 1835 1841 # CAP-CAM-HAT + 2946 10 1835 1834 1840 # CAM-CAP-HAT + 2947 8 1835 1836 1842 # CAM-CAO-HAT + 2948 7 1836 1835 1841 # CAO-CAM-HAT + 2949 4 1836 1831 1837 # CAO-CAT-CTT + 2950 12 1843 1837 1844 # HT-CTT-HT + 2951 12 1843 1837 1845 # HT-CTT-HT + 2952 12 1844 1837 1845 # HT-CTT-HT + 2953 1 1846 1847 1848 # CAT-CAO-CAM + 2954 2 1846 1847 1853 # CAT-CAO-HAT + 2955 3 1846 1852 1858 # CAT-CTT-HT + 2956 3 1846 1852 1859 # CAT-CTT-HT + 2957 3 1846 1852 1860 # CAT-CTT-HT + 2958 1 1846 1851 1850 # CAT-CAO-CAM + 2959 2 1846 1851 1857 # CAT-CAO-HAT + 2960 4 1847 1846 1852 # CAO-CAT-CTT + 2961 5 1847 1846 1851 # CAO-CAT-CAO + 2962 6 1847 1848 1849 # CAO-CAM-CAP + 2963 7 1847 1848 1854 # CAO-CAM-HAT + 2964 8 1848 1847 1853 # CAM-CAO-HAT + 2965 9 1848 1849 1850 # CAM-CAP-CAM + 2966 10 1848 1849 1855 # CAM-CAP-HAT + 2967 11 1849 1848 1854 # CAP-CAM-HAT + 2968 6 1851 1850 1849 # CAO-CAM-CAP + 2969 11 1849 1850 1856 # CAP-CAM-HAT + 2970 10 1850 1849 1855 # CAM-CAP-HAT + 2971 8 1850 1851 1857 # CAM-CAO-HAT + 2972 7 1851 1850 1856 # CAO-CAM-HAT + 2973 4 1851 1846 1852 # CAO-CAT-CTT + 2974 12 1858 1852 1859 # HT-CTT-HT + 2975 12 1858 1852 1860 # HT-CTT-HT + 2976 12 1859 1852 1860 # HT-CTT-HT + 2977 1 1861 1862 1863 # CAT-CAO-CAM + 2978 2 1861 1862 1868 # CAT-CAO-HAT + 2979 3 1861 1867 1873 # CAT-CTT-HT + 2980 3 1861 1867 1874 # CAT-CTT-HT + 2981 3 1861 1867 1875 # CAT-CTT-HT + 2982 1 1861 1866 1865 # CAT-CAO-CAM + 2983 2 1861 1866 1872 # CAT-CAO-HAT + 2984 4 1862 1861 1867 # CAO-CAT-CTT + 2985 5 1862 1861 1866 # CAO-CAT-CAO + 2986 6 1862 1863 1864 # CAO-CAM-CAP + 2987 7 1862 1863 1869 # CAO-CAM-HAT + 2988 8 1863 1862 1868 # CAM-CAO-HAT + 2989 9 1863 1864 1865 # CAM-CAP-CAM + 2990 10 1863 1864 1870 # CAM-CAP-HAT + 2991 11 1864 1863 1869 # CAP-CAM-HAT + 2992 6 1866 1865 1864 # CAO-CAM-CAP + 2993 11 1864 1865 1871 # CAP-CAM-HAT + 2994 10 1865 1864 1870 # CAM-CAP-HAT + 2995 8 1865 1866 1872 # CAM-CAO-HAT + 2996 7 1866 1865 1871 # CAO-CAM-HAT + 2997 4 1866 1861 1867 # CAO-CAT-CTT + 2998 12 1873 1867 1874 # HT-CTT-HT + 2999 12 1873 1867 1875 # HT-CTT-HT + 3000 12 1874 1867 1875 # HT-CTT-HT + 3001 1 1876 1877 1878 # CAT-CAO-CAM + 3002 2 1876 1877 1883 # CAT-CAO-HAT + 3003 3 1876 1882 1888 # CAT-CTT-HT + 3004 3 1876 1882 1889 # CAT-CTT-HT + 3005 3 1876 1882 1890 # CAT-CTT-HT + 3006 1 1876 1881 1880 # CAT-CAO-CAM + 3007 2 1876 1881 1887 # CAT-CAO-HAT + 3008 4 1877 1876 1882 # CAO-CAT-CTT + 3009 5 1877 1876 1881 # CAO-CAT-CAO + 3010 6 1877 1878 1879 # CAO-CAM-CAP + 3011 7 1877 1878 1884 # CAO-CAM-HAT + 3012 8 1878 1877 1883 # CAM-CAO-HAT + 3013 9 1878 1879 1880 # CAM-CAP-CAM + 3014 10 1878 1879 1885 # CAM-CAP-HAT + 3015 11 1879 1878 1884 # CAP-CAM-HAT + 3016 6 1881 1880 1879 # CAO-CAM-CAP + 3017 11 1879 1880 1886 # CAP-CAM-HAT + 3018 10 1880 1879 1885 # CAM-CAP-HAT + 3019 8 1880 1881 1887 # CAM-CAO-HAT + 3020 7 1881 1880 1886 # CAO-CAM-HAT + 3021 4 1881 1876 1882 # CAO-CAT-CTT + 3022 12 1888 1882 1889 # HT-CTT-HT + 3023 12 1888 1882 1890 # HT-CTT-HT + 3024 12 1889 1882 1890 # HT-CTT-HT + 3025 1 1891 1892 1893 # CAT-CAO-CAM + 3026 2 1891 1892 1898 # CAT-CAO-HAT + 3027 3 1891 1897 1903 # CAT-CTT-HT + 3028 3 1891 1897 1904 # CAT-CTT-HT + 3029 3 1891 1897 1905 # CAT-CTT-HT + 3030 1 1891 1896 1895 # CAT-CAO-CAM + 3031 2 1891 1896 1902 # CAT-CAO-HAT + 3032 4 1892 1891 1897 # CAO-CAT-CTT + 3033 5 1892 1891 1896 # CAO-CAT-CAO + 3034 6 1892 1893 1894 # CAO-CAM-CAP + 3035 7 1892 1893 1899 # CAO-CAM-HAT + 3036 8 1893 1892 1898 # CAM-CAO-HAT + 3037 9 1893 1894 1895 # CAM-CAP-CAM + 3038 10 1893 1894 1900 # CAM-CAP-HAT + 3039 11 1894 1893 1899 # CAP-CAM-HAT + 3040 6 1896 1895 1894 # CAO-CAM-CAP + 3041 11 1894 1895 1901 # CAP-CAM-HAT + 3042 10 1895 1894 1900 # CAM-CAP-HAT + 3043 8 1895 1896 1902 # CAM-CAO-HAT + 3044 7 1896 1895 1901 # CAO-CAM-HAT + 3045 4 1896 1891 1897 # CAO-CAT-CTT + 3046 12 1903 1897 1904 # HT-CTT-HT + 3047 12 1903 1897 1905 # HT-CTT-HT + 3048 12 1904 1897 1905 # HT-CTT-HT + 3049 1 1906 1907 1908 # CAT-CAO-CAM + 3050 2 1906 1907 1913 # CAT-CAO-HAT + 3051 3 1906 1912 1918 # CAT-CTT-HT + 3052 3 1906 1912 1919 # CAT-CTT-HT + 3053 3 1906 1912 1920 # CAT-CTT-HT + 3054 1 1906 1911 1910 # CAT-CAO-CAM + 3055 2 1906 1911 1917 # CAT-CAO-HAT + 3056 4 1907 1906 1912 # CAO-CAT-CTT + 3057 5 1907 1906 1911 # CAO-CAT-CAO + 3058 6 1907 1908 1909 # CAO-CAM-CAP + 3059 7 1907 1908 1914 # CAO-CAM-HAT + 3060 8 1908 1907 1913 # CAM-CAO-HAT + 3061 9 1908 1909 1910 # CAM-CAP-CAM + 3062 10 1908 1909 1915 # CAM-CAP-HAT + 3063 11 1909 1908 1914 # CAP-CAM-HAT + 3064 6 1911 1910 1909 # CAO-CAM-CAP + 3065 11 1909 1910 1916 # CAP-CAM-HAT + 3066 10 1910 1909 1915 # CAM-CAP-HAT + 3067 8 1910 1911 1917 # CAM-CAO-HAT + 3068 7 1911 1910 1916 # CAO-CAM-HAT + 3069 4 1911 1906 1912 # CAO-CAT-CTT + 3070 12 1918 1912 1919 # HT-CTT-HT + 3071 12 1918 1912 1920 # HT-CTT-HT + 3072 12 1919 1912 1920 # HT-CTT-HT + 3073 1 1921 1922 1923 # CAT-CAO-CAM + 3074 2 1921 1922 1928 # CAT-CAO-HAT + 3075 3 1921 1927 1933 # CAT-CTT-HT + 3076 3 1921 1927 1934 # CAT-CTT-HT + 3077 3 1921 1927 1935 # CAT-CTT-HT + 3078 1 1921 1926 1925 # CAT-CAO-CAM + 3079 2 1921 1926 1932 # CAT-CAO-HAT + 3080 4 1922 1921 1927 # CAO-CAT-CTT + 3081 5 1922 1921 1926 # CAO-CAT-CAO + 3082 6 1922 1923 1924 # CAO-CAM-CAP + 3083 7 1922 1923 1929 # CAO-CAM-HAT + 3084 8 1923 1922 1928 # CAM-CAO-HAT + 3085 9 1923 1924 1925 # CAM-CAP-CAM + 3086 10 1923 1924 1930 # CAM-CAP-HAT + 3087 11 1924 1923 1929 # CAP-CAM-HAT + 3088 6 1926 1925 1924 # CAO-CAM-CAP + 3089 11 1924 1925 1931 # CAP-CAM-HAT + 3090 10 1925 1924 1930 # CAM-CAP-HAT + 3091 8 1925 1926 1932 # CAM-CAO-HAT + 3092 7 1926 1925 1931 # CAO-CAM-HAT + 3093 4 1926 1921 1927 # CAO-CAT-CTT + 3094 12 1933 1927 1934 # HT-CTT-HT + 3095 12 1933 1927 1935 # HT-CTT-HT + 3096 12 1934 1927 1935 # HT-CTT-HT + 3097 1 1936 1937 1938 # CAT-CAO-CAM + 3098 2 1936 1937 1943 # CAT-CAO-HAT + 3099 3 1936 1942 1948 # CAT-CTT-HT + 3100 3 1936 1942 1949 # CAT-CTT-HT + 3101 3 1936 1942 1950 # CAT-CTT-HT + 3102 1 1936 1941 1940 # CAT-CAO-CAM + 3103 2 1936 1941 1947 # CAT-CAO-HAT + 3104 4 1937 1936 1942 # CAO-CAT-CTT + 3105 5 1937 1936 1941 # CAO-CAT-CAO + 3106 6 1937 1938 1939 # CAO-CAM-CAP + 3107 7 1937 1938 1944 # CAO-CAM-HAT + 3108 8 1938 1937 1943 # CAM-CAO-HAT + 3109 9 1938 1939 1940 # CAM-CAP-CAM + 3110 10 1938 1939 1945 # CAM-CAP-HAT + 3111 11 1939 1938 1944 # CAP-CAM-HAT + 3112 6 1941 1940 1939 # CAO-CAM-CAP + 3113 11 1939 1940 1946 # CAP-CAM-HAT + 3114 10 1940 1939 1945 # CAM-CAP-HAT + 3115 8 1940 1941 1947 # CAM-CAO-HAT + 3116 7 1941 1940 1946 # CAO-CAM-HAT + 3117 4 1941 1936 1942 # CAO-CAT-CTT + 3118 12 1948 1942 1949 # HT-CTT-HT + 3119 12 1948 1942 1950 # HT-CTT-HT + 3120 12 1949 1942 1950 # HT-CTT-HT + 3121 1 1951 1952 1953 # CAT-CAO-CAM + 3122 2 1951 1952 1958 # CAT-CAO-HAT + 3123 3 1951 1957 1963 # CAT-CTT-HT + 3124 3 1951 1957 1964 # CAT-CTT-HT + 3125 3 1951 1957 1965 # CAT-CTT-HT + 3126 1 1951 1956 1955 # CAT-CAO-CAM + 3127 2 1951 1956 1962 # CAT-CAO-HAT + 3128 4 1952 1951 1957 # CAO-CAT-CTT + 3129 5 1952 1951 1956 # CAO-CAT-CAO + 3130 6 1952 1953 1954 # CAO-CAM-CAP + 3131 7 1952 1953 1959 # CAO-CAM-HAT + 3132 8 1953 1952 1958 # CAM-CAO-HAT + 3133 9 1953 1954 1955 # CAM-CAP-CAM + 3134 10 1953 1954 1960 # CAM-CAP-HAT + 3135 11 1954 1953 1959 # CAP-CAM-HAT + 3136 6 1956 1955 1954 # CAO-CAM-CAP + 3137 11 1954 1955 1961 # CAP-CAM-HAT + 3138 10 1955 1954 1960 # CAM-CAP-HAT + 3139 8 1955 1956 1962 # CAM-CAO-HAT + 3140 7 1956 1955 1961 # CAO-CAM-HAT + 3141 4 1956 1951 1957 # CAO-CAT-CTT + 3142 12 1963 1957 1964 # HT-CTT-HT + 3143 12 1963 1957 1965 # HT-CTT-HT + 3144 12 1964 1957 1965 # HT-CTT-HT + 3145 1 1966 1967 1968 # CAT-CAO-CAM + 3146 2 1966 1967 1973 # CAT-CAO-HAT + 3147 3 1966 1972 1978 # CAT-CTT-HT + 3148 3 1966 1972 1979 # CAT-CTT-HT + 3149 3 1966 1972 1980 # CAT-CTT-HT + 3150 1 1966 1971 1970 # CAT-CAO-CAM + 3151 2 1966 1971 1977 # CAT-CAO-HAT + 3152 4 1967 1966 1972 # CAO-CAT-CTT + 3153 5 1967 1966 1971 # CAO-CAT-CAO + 3154 6 1967 1968 1969 # CAO-CAM-CAP + 3155 7 1967 1968 1974 # CAO-CAM-HAT + 3156 8 1968 1967 1973 # CAM-CAO-HAT + 3157 9 1968 1969 1970 # CAM-CAP-CAM + 3158 10 1968 1969 1975 # CAM-CAP-HAT + 3159 11 1969 1968 1974 # CAP-CAM-HAT + 3160 6 1971 1970 1969 # CAO-CAM-CAP + 3161 11 1969 1970 1976 # CAP-CAM-HAT + 3162 10 1970 1969 1975 # CAM-CAP-HAT + 3163 8 1970 1971 1977 # CAM-CAO-HAT + 3164 7 1971 1970 1976 # CAO-CAM-HAT + 3165 4 1971 1966 1972 # CAO-CAT-CTT + 3166 12 1978 1972 1979 # HT-CTT-HT + 3167 12 1978 1972 1980 # HT-CTT-HT + 3168 12 1979 1972 1980 # HT-CTT-HT + 3169 1 1981 1982 1983 # CAT-CAO-CAM + 3170 2 1981 1982 1988 # CAT-CAO-HAT + 3171 3 1981 1987 1993 # CAT-CTT-HT + 3172 3 1981 1987 1994 # CAT-CTT-HT + 3173 3 1981 1987 1995 # CAT-CTT-HT + 3174 1 1981 1986 1985 # CAT-CAO-CAM + 3175 2 1981 1986 1992 # CAT-CAO-HAT + 3176 4 1982 1981 1987 # CAO-CAT-CTT + 3177 5 1982 1981 1986 # CAO-CAT-CAO + 3178 6 1982 1983 1984 # CAO-CAM-CAP + 3179 7 1982 1983 1989 # CAO-CAM-HAT + 3180 8 1983 1982 1988 # CAM-CAO-HAT + 3181 9 1983 1984 1985 # CAM-CAP-CAM + 3182 10 1983 1984 1990 # CAM-CAP-HAT + 3183 11 1984 1983 1989 # CAP-CAM-HAT + 3184 6 1986 1985 1984 # CAO-CAM-CAP + 3185 11 1984 1985 1991 # CAP-CAM-HAT + 3186 10 1985 1984 1990 # CAM-CAP-HAT + 3187 8 1985 1986 1992 # CAM-CAO-HAT + 3188 7 1986 1985 1991 # CAO-CAM-HAT + 3189 4 1986 1981 1987 # CAO-CAT-CTT + 3190 12 1993 1987 1994 # HT-CTT-HT + 3191 12 1993 1987 1995 # HT-CTT-HT + 3192 12 1994 1987 1995 # HT-CTT-HT + 3193 1 1996 1997 1998 # CAT-CAO-CAM + 3194 2 1996 1997 2003 # CAT-CAO-HAT + 3195 3 1996 2002 2008 # CAT-CTT-HT + 3196 3 1996 2002 2009 # CAT-CTT-HT + 3197 3 1996 2002 2010 # CAT-CTT-HT + 3198 1 1996 2001 2000 # CAT-CAO-CAM + 3199 2 1996 2001 2007 # CAT-CAO-HAT + 3200 4 1997 1996 2002 # CAO-CAT-CTT + 3201 5 1997 1996 2001 # CAO-CAT-CAO + 3202 6 1997 1998 1999 # CAO-CAM-CAP + 3203 7 1997 1998 2004 # CAO-CAM-HAT + 3204 8 1998 1997 2003 # CAM-CAO-HAT + 3205 9 1998 1999 2000 # CAM-CAP-CAM + 3206 10 1998 1999 2005 # CAM-CAP-HAT + 3207 11 1999 1998 2004 # CAP-CAM-HAT + 3208 6 2001 2000 1999 # CAO-CAM-CAP + 3209 11 1999 2000 2006 # CAP-CAM-HAT + 3210 10 2000 1999 2005 # CAM-CAP-HAT + 3211 8 2000 2001 2007 # CAM-CAO-HAT + 3212 7 2001 2000 2006 # CAO-CAM-HAT + 3213 4 2001 1996 2002 # CAO-CAT-CTT + 3214 12 2008 2002 2009 # HT-CTT-HT + 3215 12 2008 2002 2010 # HT-CTT-HT + 3216 12 2009 2002 2010 # HT-CTT-HT + 3217 1 2011 2012 2013 # CAT-CAO-CAM + 3218 2 2011 2012 2018 # CAT-CAO-HAT + 3219 3 2011 2017 2023 # CAT-CTT-HT + 3220 3 2011 2017 2024 # CAT-CTT-HT + 3221 3 2011 2017 2025 # CAT-CTT-HT + 3222 1 2011 2016 2015 # CAT-CAO-CAM + 3223 2 2011 2016 2022 # CAT-CAO-HAT + 3224 4 2012 2011 2017 # CAO-CAT-CTT + 3225 5 2012 2011 2016 # CAO-CAT-CAO + 3226 6 2012 2013 2014 # CAO-CAM-CAP + 3227 7 2012 2013 2019 # CAO-CAM-HAT + 3228 8 2013 2012 2018 # CAM-CAO-HAT + 3229 9 2013 2014 2015 # CAM-CAP-CAM + 3230 10 2013 2014 2020 # CAM-CAP-HAT + 3231 11 2014 2013 2019 # CAP-CAM-HAT + 3232 6 2016 2015 2014 # CAO-CAM-CAP + 3233 11 2014 2015 2021 # CAP-CAM-HAT + 3234 10 2015 2014 2020 # CAM-CAP-HAT + 3235 8 2015 2016 2022 # CAM-CAO-HAT + 3236 7 2016 2015 2021 # CAO-CAM-HAT + 3237 4 2016 2011 2017 # CAO-CAT-CTT + 3238 12 2023 2017 2024 # HT-CTT-HT + 3239 12 2023 2017 2025 # HT-CTT-HT + 3240 12 2024 2017 2025 # HT-CTT-HT + 3241 1 2026 2027 2028 # CAT-CAO-CAM + 3242 2 2026 2027 2033 # CAT-CAO-HAT + 3243 3 2026 2032 2038 # CAT-CTT-HT + 3244 3 2026 2032 2039 # CAT-CTT-HT + 3245 3 2026 2032 2040 # CAT-CTT-HT + 3246 1 2026 2031 2030 # CAT-CAO-CAM + 3247 2 2026 2031 2037 # CAT-CAO-HAT + 3248 4 2027 2026 2032 # CAO-CAT-CTT + 3249 5 2027 2026 2031 # CAO-CAT-CAO + 3250 6 2027 2028 2029 # CAO-CAM-CAP + 3251 7 2027 2028 2034 # CAO-CAM-HAT + 3252 8 2028 2027 2033 # CAM-CAO-HAT + 3253 9 2028 2029 2030 # CAM-CAP-CAM + 3254 10 2028 2029 2035 # CAM-CAP-HAT + 3255 11 2029 2028 2034 # CAP-CAM-HAT + 3256 6 2031 2030 2029 # CAO-CAM-CAP + 3257 11 2029 2030 2036 # CAP-CAM-HAT + 3258 10 2030 2029 2035 # CAM-CAP-HAT + 3259 8 2030 2031 2037 # CAM-CAO-HAT + 3260 7 2031 2030 2036 # CAO-CAM-HAT + 3261 4 2031 2026 2032 # CAO-CAT-CTT + 3262 12 2038 2032 2039 # HT-CTT-HT + 3263 12 2038 2032 2040 # HT-CTT-HT + 3264 12 2039 2032 2040 # HT-CTT-HT + 3265 1 2041 2042 2043 # CAT-CAO-CAM + 3266 2 2041 2042 2048 # CAT-CAO-HAT + 3267 3 2041 2047 2053 # CAT-CTT-HT + 3268 3 2041 2047 2054 # CAT-CTT-HT + 3269 3 2041 2047 2055 # CAT-CTT-HT + 3270 1 2041 2046 2045 # CAT-CAO-CAM + 3271 2 2041 2046 2052 # CAT-CAO-HAT + 3272 4 2042 2041 2047 # CAO-CAT-CTT + 3273 5 2042 2041 2046 # CAO-CAT-CAO + 3274 6 2042 2043 2044 # CAO-CAM-CAP + 3275 7 2042 2043 2049 # CAO-CAM-HAT + 3276 8 2043 2042 2048 # CAM-CAO-HAT + 3277 9 2043 2044 2045 # CAM-CAP-CAM + 3278 10 2043 2044 2050 # CAM-CAP-HAT + 3279 11 2044 2043 2049 # CAP-CAM-HAT + 3280 6 2046 2045 2044 # CAO-CAM-CAP + 3281 11 2044 2045 2051 # CAP-CAM-HAT + 3282 10 2045 2044 2050 # CAM-CAP-HAT + 3283 8 2045 2046 2052 # CAM-CAO-HAT + 3284 7 2046 2045 2051 # CAO-CAM-HAT + 3285 4 2046 2041 2047 # CAO-CAT-CTT + 3286 12 2053 2047 2054 # HT-CTT-HT + 3287 12 2053 2047 2055 # HT-CTT-HT + 3288 12 2054 2047 2055 # HT-CTT-HT + 3289 1 2056 2057 2058 # CAT-CAO-CAM + 3290 2 2056 2057 2063 # CAT-CAO-HAT + 3291 3 2056 2062 2068 # CAT-CTT-HT + 3292 3 2056 2062 2069 # CAT-CTT-HT + 3293 3 2056 2062 2070 # CAT-CTT-HT + 3294 1 2056 2061 2060 # CAT-CAO-CAM + 3295 2 2056 2061 2067 # CAT-CAO-HAT + 3296 4 2057 2056 2062 # CAO-CAT-CTT + 3297 5 2057 2056 2061 # CAO-CAT-CAO + 3298 6 2057 2058 2059 # CAO-CAM-CAP + 3299 7 2057 2058 2064 # CAO-CAM-HAT + 3300 8 2058 2057 2063 # CAM-CAO-HAT + 3301 9 2058 2059 2060 # CAM-CAP-CAM + 3302 10 2058 2059 2065 # CAM-CAP-HAT + 3303 11 2059 2058 2064 # CAP-CAM-HAT + 3304 6 2061 2060 2059 # CAO-CAM-CAP + 3305 11 2059 2060 2066 # CAP-CAM-HAT + 3306 10 2060 2059 2065 # CAM-CAP-HAT + 3307 8 2060 2061 2067 # CAM-CAO-HAT + 3308 7 2061 2060 2066 # CAO-CAM-HAT + 3309 4 2061 2056 2062 # CAO-CAT-CTT + 3310 12 2068 2062 2069 # HT-CTT-HT + 3311 12 2068 2062 2070 # HT-CTT-HT + 3312 12 2069 2062 2070 # HT-CTT-HT + 3313 1 2071 2072 2073 # CAT-CAO-CAM + 3314 2 2071 2072 2078 # CAT-CAO-HAT + 3315 3 2071 2077 2083 # CAT-CTT-HT + 3316 3 2071 2077 2084 # CAT-CTT-HT + 3317 3 2071 2077 2085 # CAT-CTT-HT + 3318 1 2071 2076 2075 # CAT-CAO-CAM + 3319 2 2071 2076 2082 # CAT-CAO-HAT + 3320 4 2072 2071 2077 # CAO-CAT-CTT + 3321 5 2072 2071 2076 # CAO-CAT-CAO + 3322 6 2072 2073 2074 # CAO-CAM-CAP + 3323 7 2072 2073 2079 # CAO-CAM-HAT + 3324 8 2073 2072 2078 # CAM-CAO-HAT + 3325 9 2073 2074 2075 # CAM-CAP-CAM + 3326 10 2073 2074 2080 # CAM-CAP-HAT + 3327 11 2074 2073 2079 # CAP-CAM-HAT + 3328 6 2076 2075 2074 # CAO-CAM-CAP + 3329 11 2074 2075 2081 # CAP-CAM-HAT + 3330 10 2075 2074 2080 # CAM-CAP-HAT + 3331 8 2075 2076 2082 # CAM-CAO-HAT + 3332 7 2076 2075 2081 # CAO-CAM-HAT + 3333 4 2076 2071 2077 # CAO-CAT-CTT + 3334 12 2083 2077 2084 # HT-CTT-HT + 3335 12 2083 2077 2085 # HT-CTT-HT + 3336 12 2084 2077 2085 # HT-CTT-HT + 3337 1 2086 2087 2088 # CAT-CAO-CAM + 3338 2 2086 2087 2093 # CAT-CAO-HAT + 3339 3 2086 2092 2098 # CAT-CTT-HT + 3340 3 2086 2092 2099 # CAT-CTT-HT + 3341 3 2086 2092 2100 # CAT-CTT-HT + 3342 1 2086 2091 2090 # CAT-CAO-CAM + 3343 2 2086 2091 2097 # CAT-CAO-HAT + 3344 4 2087 2086 2092 # CAO-CAT-CTT + 3345 5 2087 2086 2091 # CAO-CAT-CAO + 3346 6 2087 2088 2089 # CAO-CAM-CAP + 3347 7 2087 2088 2094 # CAO-CAM-HAT + 3348 8 2088 2087 2093 # CAM-CAO-HAT + 3349 9 2088 2089 2090 # CAM-CAP-CAM + 3350 10 2088 2089 2095 # CAM-CAP-HAT + 3351 11 2089 2088 2094 # CAP-CAM-HAT + 3352 6 2091 2090 2089 # CAO-CAM-CAP + 3353 11 2089 2090 2096 # CAP-CAM-HAT + 3354 10 2090 2089 2095 # CAM-CAP-HAT + 3355 8 2090 2091 2097 # CAM-CAO-HAT + 3356 7 2091 2090 2096 # CAO-CAM-HAT + 3357 4 2091 2086 2092 # CAO-CAT-CTT + 3358 12 2098 2092 2099 # HT-CTT-HT + 3359 12 2098 2092 2100 # HT-CTT-HT + 3360 12 2099 2092 2100 # HT-CTT-HT + 3361 1 2101 2102 2103 # CAT-CAO-CAM + 3362 2 2101 2102 2108 # CAT-CAO-HAT + 3363 3 2101 2107 2113 # CAT-CTT-HT + 3364 3 2101 2107 2114 # CAT-CTT-HT + 3365 3 2101 2107 2115 # CAT-CTT-HT + 3366 1 2101 2106 2105 # CAT-CAO-CAM + 3367 2 2101 2106 2112 # CAT-CAO-HAT + 3368 4 2102 2101 2107 # CAO-CAT-CTT + 3369 5 2102 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4370 2 2731 2732 2738 # CAT-CAO-HAT + 4371 3 2731 2737 2743 # CAT-CTT-HT + 4372 3 2731 2737 2744 # CAT-CTT-HT + 4373 3 2731 2737 2745 # CAT-CTT-HT + 4374 1 2731 2736 2735 # CAT-CAO-CAM + 4375 2 2731 2736 2742 # CAT-CAO-HAT + 4376 4 2732 2731 2737 # CAO-CAT-CTT + 4377 5 2732 2731 2736 # CAO-CAT-CAO + 4378 6 2732 2733 2734 # CAO-CAM-CAP + 4379 7 2732 2733 2739 # CAO-CAM-HAT + 4380 8 2733 2732 2738 # CAM-CAO-HAT + 4381 9 2733 2734 2735 # CAM-CAP-CAM + 4382 10 2733 2734 2740 # CAM-CAP-HAT + 4383 11 2734 2733 2739 # CAP-CAM-HAT + 4384 6 2736 2735 2734 # CAO-CAM-CAP + 4385 11 2734 2735 2741 # CAP-CAM-HAT + 4386 10 2735 2734 2740 # CAM-CAP-HAT + 4387 8 2735 2736 2742 # CAM-CAO-HAT + 4388 7 2736 2735 2741 # CAO-CAM-HAT + 4389 4 2736 2731 2737 # CAO-CAT-CTT + 4390 12 2743 2737 2744 # HT-CTT-HT + 4391 12 2743 2737 2745 # HT-CTT-HT + 4392 12 2744 2737 2745 # HT-CTT-HT + 4393 1 2746 2747 2748 # CAT-CAO-CAM + 4394 2 2746 2747 2753 # CAT-CAO-HAT + 4395 3 2746 2752 2758 # CAT-CTT-HT + 4396 3 2746 2752 2759 # CAT-CTT-HT + 4397 3 2746 2752 2760 # CAT-CTT-HT + 4398 1 2746 2751 2750 # CAT-CAO-CAM + 4399 2 2746 2751 2757 # CAT-CAO-HAT + 4400 4 2747 2746 2752 # CAO-CAT-CTT + 4401 5 2747 2746 2751 # CAO-CAT-CAO + 4402 6 2747 2748 2749 # CAO-CAM-CAP + 4403 7 2747 2748 2754 # CAO-CAM-HAT + 4404 8 2748 2747 2753 # CAM-CAO-HAT + 4405 9 2748 2749 2750 # CAM-CAP-CAM + 4406 10 2748 2749 2755 # CAM-CAP-HAT + 4407 11 2749 2748 2754 # CAP-CAM-HAT + 4408 6 2751 2750 2749 # CAO-CAM-CAP + 4409 11 2749 2750 2756 # CAP-CAM-HAT + 4410 10 2750 2749 2755 # CAM-CAP-HAT + 4411 8 2750 2751 2757 # CAM-CAO-HAT + 4412 7 2751 2750 2756 # CAO-CAM-HAT + 4413 4 2751 2746 2752 # CAO-CAT-CTT + 4414 12 2758 2752 2759 # HT-CTT-HT + 4415 12 2758 2752 2760 # HT-CTT-HT + 4416 12 2759 2752 2760 # HT-CTT-HT + 4417 1 2761 2762 2763 # CAT-CAO-CAM + 4418 2 2761 2762 2768 # CAT-CAO-HAT + 4419 3 2761 2767 2773 # CAT-CTT-HT + 4420 3 2761 2767 2774 # CAT-CTT-HT + 4421 3 2761 2767 2775 # CAT-CTT-HT + 4422 1 2761 2766 2765 # CAT-CAO-CAM + 4423 2 2761 2766 2772 # CAT-CAO-HAT + 4424 4 2762 2761 2767 # CAO-CAT-CTT + 4425 5 2762 2761 2766 # CAO-CAT-CAO + 4426 6 2762 2763 2764 # CAO-CAM-CAP + 4427 7 2762 2763 2769 # CAO-CAM-HAT + 4428 8 2763 2762 2768 # CAM-CAO-HAT + 4429 9 2763 2764 2765 # CAM-CAP-CAM + 4430 10 2763 2764 2770 # CAM-CAP-HAT + 4431 11 2764 2763 2769 # CAP-CAM-HAT + 4432 6 2766 2765 2764 # CAO-CAM-CAP + 4433 11 2764 2765 2771 # CAP-CAM-HAT + 4434 10 2765 2764 2770 # CAM-CAP-HAT + 4435 8 2765 2766 2772 # CAM-CAO-HAT + 4436 7 2766 2765 2771 # CAO-CAM-HAT + 4437 4 2766 2761 2767 # CAO-CAT-CTT + 4438 12 2773 2767 2774 # HT-CTT-HT + 4439 12 2773 2767 2775 # HT-CTT-HT + 4440 12 2774 2767 2775 # HT-CTT-HT + 4441 1 2776 2777 2778 # CAT-CAO-CAM + 4442 2 2776 2777 2783 # CAT-CAO-HAT + 4443 3 2776 2782 2788 # CAT-CTT-HT + 4444 3 2776 2782 2789 # CAT-CTT-HT + 4445 3 2776 2782 2790 # CAT-CTT-HT + 4446 1 2776 2781 2780 # CAT-CAO-CAM + 4447 2 2776 2781 2787 # CAT-CAO-HAT + 4448 4 2777 2776 2782 # CAO-CAT-CTT + 4449 5 2777 2776 2781 # CAO-CAT-CAO + 4450 6 2777 2778 2779 # CAO-CAM-CAP + 4451 7 2777 2778 2784 # CAO-CAM-HAT + 4452 8 2778 2777 2783 # CAM-CAO-HAT + 4453 9 2778 2779 2780 # CAM-CAP-CAM + 4454 10 2778 2779 2785 # CAM-CAP-HAT + 4455 11 2779 2778 2784 # CAP-CAM-HAT + 4456 6 2781 2780 2779 # CAO-CAM-CAP + 4457 11 2779 2780 2786 # CAP-CAM-HAT + 4458 10 2780 2779 2785 # CAM-CAP-HAT + 4459 8 2780 2781 2787 # CAM-CAO-HAT + 4460 7 2781 2780 2786 # CAO-CAM-HAT + 4461 4 2781 2776 2782 # CAO-CAT-CTT + 4462 12 2788 2782 2789 # HT-CTT-HT + 4463 12 2788 2782 2790 # HT-CTT-HT + 4464 12 2789 2782 2790 # HT-CTT-HT + 4465 1 2791 2792 2793 # CAT-CAO-CAM + 4466 2 2791 2792 2798 # CAT-CAO-HAT + 4467 3 2791 2797 2803 # CAT-CTT-HT + 4468 3 2791 2797 2804 # CAT-CTT-HT + 4469 3 2791 2797 2805 # CAT-CTT-HT + 4470 1 2791 2796 2795 # CAT-CAO-CAM + 4471 2 2791 2796 2802 # CAT-CAO-HAT + 4472 4 2792 2791 2797 # CAO-CAT-CTT + 4473 5 2792 2791 2796 # CAO-CAT-CAO + 4474 6 2792 2793 2794 # CAO-CAM-CAP + 4475 7 2792 2793 2799 # CAO-CAM-HAT + 4476 8 2793 2792 2798 # CAM-CAO-HAT + 4477 9 2793 2794 2795 # CAM-CAP-CAM + 4478 10 2793 2794 2800 # CAM-CAP-HAT + 4479 11 2794 2793 2799 # CAP-CAM-HAT + 4480 6 2796 2795 2794 # CAO-CAM-CAP + 4481 11 2794 2795 2801 # CAP-CAM-HAT + 4482 10 2795 2794 2800 # CAM-CAP-HAT + 4483 8 2795 2796 2802 # CAM-CAO-HAT + 4484 7 2796 2795 2801 # CAO-CAM-HAT + 4485 4 2796 2791 2797 # CAO-CAT-CTT + 4486 12 2803 2797 2804 # HT-CTT-HT + 4487 12 2803 2797 2805 # HT-CTT-HT + 4488 12 2804 2797 2805 # HT-CTT-HT + 4489 1 2806 2807 2808 # CAT-CAO-CAM + 4490 2 2806 2807 2813 # CAT-CAO-HAT + 4491 3 2806 2812 2818 # CAT-CTT-HT + 4492 3 2806 2812 2819 # CAT-CTT-HT + 4493 3 2806 2812 2820 # CAT-CTT-HT + 4494 1 2806 2811 2810 # CAT-CAO-CAM + 4495 2 2806 2811 2817 # CAT-CAO-HAT + 4496 4 2807 2806 2812 # CAO-CAT-CTT + 4497 5 2807 2806 2811 # CAO-CAT-CAO + 4498 6 2807 2808 2809 # CAO-CAM-CAP + 4499 7 2807 2808 2814 # CAO-CAM-HAT + 4500 8 2808 2807 2813 # CAM-CAO-HAT + 4501 9 2808 2809 2810 # CAM-CAP-CAM + 4502 10 2808 2809 2815 # CAM-CAP-HAT + 4503 11 2809 2808 2814 # CAP-CAM-HAT + 4504 6 2811 2810 2809 # CAO-CAM-CAP + 4505 11 2809 2810 2816 # CAP-CAM-HAT + 4506 10 2810 2809 2815 # CAM-CAP-HAT + 4507 8 2810 2811 2817 # CAM-CAO-HAT + 4508 7 2811 2810 2816 # CAO-CAM-HAT + 4509 4 2811 2806 2812 # CAO-CAT-CTT + 4510 12 2818 2812 2819 # HT-CTT-HT + 4511 12 2818 2812 2820 # HT-CTT-HT + 4512 12 2819 2812 2820 # HT-CTT-HT + 4513 1 2821 2822 2823 # CAT-CAO-CAM + 4514 2 2821 2822 2828 # CAT-CAO-HAT + 4515 3 2821 2827 2833 # CAT-CTT-HT + 4516 3 2821 2827 2834 # CAT-CTT-HT + 4517 3 2821 2827 2835 # CAT-CTT-HT + 4518 1 2821 2826 2825 # CAT-CAO-CAM + 4519 2 2821 2826 2832 # CAT-CAO-HAT + 4520 4 2822 2821 2827 # CAO-CAT-CTT + 4521 5 2822 2821 2826 # CAO-CAT-CAO + 4522 6 2822 2823 2824 # CAO-CAM-CAP + 4523 7 2822 2823 2829 # CAO-CAM-HAT + 4524 8 2823 2822 2828 # CAM-CAO-HAT + 4525 9 2823 2824 2825 # CAM-CAP-CAM + 4526 10 2823 2824 2830 # CAM-CAP-HAT + 4527 11 2824 2823 2829 # CAP-CAM-HAT 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2840 2839 2845 # CAM-CAP-HAT + 4555 8 2840 2841 2847 # CAM-CAO-HAT + 4556 7 2841 2840 2846 # CAO-CAM-HAT + 4557 4 2841 2836 2842 # CAO-CAT-CTT + 4558 12 2848 2842 2849 # HT-CTT-HT + 4559 12 2848 2842 2850 # HT-CTT-HT + 4560 12 2849 2842 2850 # HT-CTT-HT + 4561 1 2851 2852 2853 # CAT-CAO-CAM + 4562 2 2851 2852 2858 # CAT-CAO-HAT + 4563 3 2851 2857 2863 # CAT-CTT-HT + 4564 3 2851 2857 2864 # CAT-CTT-HT + 4565 3 2851 2857 2865 # CAT-CTT-HT + 4566 1 2851 2856 2855 # CAT-CAO-CAM + 4567 2 2851 2856 2862 # CAT-CAO-HAT + 4568 4 2852 2851 2857 # CAO-CAT-CTT + 4569 5 2852 2851 2856 # CAO-CAT-CAO + 4570 6 2852 2853 2854 # CAO-CAM-CAP + 4571 7 2852 2853 2859 # CAO-CAM-HAT + 4572 8 2853 2852 2858 # CAM-CAO-HAT + 4573 9 2853 2854 2855 # CAM-CAP-CAM + 4574 10 2853 2854 2860 # CAM-CAP-HAT + 4575 11 2854 2853 2859 # CAP-CAM-HAT + 4576 6 2856 2855 2854 # CAO-CAM-CAP + 4577 11 2854 2855 2861 # CAP-CAM-HAT + 4578 10 2855 2854 2860 # CAM-CAP-HAT + 4579 8 2855 2856 2862 # CAM-CAO-HAT + 4580 7 2856 2855 2861 # CAO-CAM-HAT + 4581 4 2856 2851 2857 # CAO-CAT-CTT + 4582 12 2863 2857 2864 # HT-CTT-HT + 4583 12 2863 2857 2865 # HT-CTT-HT + 4584 12 2864 2857 2865 # HT-CTT-HT + 4585 1 2866 2867 2868 # CAT-CAO-CAM + 4586 2 2866 2867 2873 # CAT-CAO-HAT + 4587 3 2866 2872 2878 # CAT-CTT-HT + 4588 3 2866 2872 2879 # CAT-CTT-HT + 4589 3 2866 2872 2880 # CAT-CTT-HT + 4590 1 2866 2871 2870 # CAT-CAO-CAM + 4591 2 2866 2871 2877 # CAT-CAO-HAT + 4592 4 2867 2866 2872 # CAO-CAT-CTT + 4593 5 2867 2866 2871 # CAO-CAT-CAO + 4594 6 2867 2868 2869 # CAO-CAM-CAP + 4595 7 2867 2868 2874 # CAO-CAM-HAT + 4596 8 2868 2867 2873 # CAM-CAO-HAT + 4597 9 2868 2869 2870 # CAM-CAP-CAM + 4598 10 2868 2869 2875 # CAM-CAP-HAT + 4599 11 2869 2868 2874 # CAP-CAM-HAT + 4600 6 2871 2870 2869 # CAO-CAM-CAP + 4601 11 2869 2870 2876 # CAP-CAM-HAT + 4602 10 2870 2869 2875 # CAM-CAP-HAT + 4603 8 2870 2871 2877 # CAM-CAO-HAT + 4604 7 2871 2870 2876 # CAO-CAM-HAT + 4605 4 2871 2866 2872 # CAO-CAT-CTT + 4606 12 2878 2872 2879 # HT-CTT-HT + 4607 12 2878 2872 2880 # HT-CTT-HT + 4608 12 2879 2872 2880 # HT-CTT-HT + 4609 1 2881 2882 2883 # CAT-CAO-CAM + 4610 2 2881 2882 2888 # CAT-CAO-HAT + 4611 3 2881 2887 2893 # CAT-CTT-HT + 4612 3 2881 2887 2894 # CAT-CTT-HT + 4613 3 2881 2887 2895 # CAT-CTT-HT + 4614 1 2881 2886 2885 # CAT-CAO-CAM + 4615 2 2881 2886 2892 # CAT-CAO-HAT + 4616 4 2882 2881 2887 # CAO-CAT-CTT + 4617 5 2882 2881 2886 # CAO-CAT-CAO + 4618 6 2882 2883 2884 # CAO-CAM-CAP + 4619 7 2882 2883 2889 # CAO-CAM-HAT + 4620 8 2883 2882 2888 # CAM-CAO-HAT + 4621 9 2883 2884 2885 # CAM-CAP-CAM + 4622 10 2883 2884 2890 # CAM-CAP-HAT + 4623 11 2884 2883 2889 # CAP-CAM-HAT + 4624 6 2886 2885 2884 # CAO-CAM-CAP + 4625 11 2884 2885 2891 # CAP-CAM-HAT + 4626 10 2885 2884 2890 # CAM-CAP-HAT + 4627 8 2885 2886 2892 # CAM-CAO-HAT + 4628 7 2886 2885 2891 # CAO-CAM-HAT + 4629 4 2886 2881 2887 # CAO-CAT-CTT + 4630 12 2893 2887 2894 # HT-CTT-HT + 4631 12 2893 2887 2895 # HT-CTT-HT + 4632 12 2894 2887 2895 # HT-CTT-HT + 4633 1 2896 2897 2898 # CAT-CAO-CAM + 4634 2 2896 2897 2903 # CAT-CAO-HAT + 4635 3 2896 2902 2908 # CAT-CTT-HT + 4636 3 2896 2902 2909 # CAT-CTT-HT + 4637 3 2896 2902 2910 # CAT-CTT-HT + 4638 1 2896 2901 2900 # CAT-CAO-CAM + 4639 2 2896 2901 2907 # CAT-CAO-HAT + 4640 4 2897 2896 2902 # CAO-CAT-CTT + 4641 5 2897 2896 2901 # CAO-CAT-CAO + 4642 6 2897 2898 2899 # CAO-CAM-CAP + 4643 7 2897 2898 2904 # CAO-CAM-HAT + 4644 8 2898 2897 2903 # CAM-CAO-HAT + 4645 9 2898 2899 2900 # CAM-CAP-CAM + 4646 10 2898 2899 2905 # CAM-CAP-HAT + 4647 11 2899 2898 2904 # CAP-CAM-HAT + 4648 6 2901 2900 2899 # CAO-CAM-CAP + 4649 11 2899 2900 2906 # CAP-CAM-HAT + 4650 10 2900 2899 2905 # CAM-CAP-HAT + 4651 8 2900 2901 2907 # CAM-CAO-HAT + 4652 7 2901 2900 2906 # CAO-CAM-HAT + 4653 4 2901 2896 2902 # CAO-CAT-CTT + 4654 12 2908 2902 2909 # HT-CTT-HT + 4655 12 2908 2902 2910 # HT-CTT-HT + 4656 12 2909 2902 2910 # HT-CTT-HT + 4657 1 2911 2912 2913 # CAT-CAO-CAM + 4658 2 2911 2912 2918 # CAT-CAO-HAT + 4659 3 2911 2917 2923 # 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2941 2947 # CAO-CAT-CTT + 4713 5 2942 2941 2946 # CAO-CAT-CAO + 4714 6 2942 2943 2944 # CAO-CAM-CAP + 4715 7 2942 2943 2949 # CAO-CAM-HAT + 4716 8 2943 2942 2948 # CAM-CAO-HAT + 4717 9 2943 2944 2945 # CAM-CAP-CAM + 4718 10 2943 2944 2950 # CAM-CAP-HAT + 4719 11 2944 2943 2949 # CAP-CAM-HAT + 4720 6 2946 2945 2944 # CAO-CAM-CAP + 4721 11 2944 2945 2951 # CAP-CAM-HAT + 4722 10 2945 2944 2950 # CAM-CAP-HAT + 4723 8 2945 2946 2952 # CAM-CAO-HAT + 4724 7 2946 2945 2951 # CAO-CAM-HAT + 4725 4 2946 2941 2947 # CAO-CAT-CTT + 4726 12 2953 2947 2954 # HT-CTT-HT + 4727 12 2953 2947 2955 # HT-CTT-HT + 4728 12 2954 2947 2955 # HT-CTT-HT + 4729 1 2956 2957 2958 # CAT-CAO-CAM + 4730 2 2956 2957 2963 # CAT-CAO-HAT + 4731 3 2956 2962 2968 # CAT-CTT-HT + 4732 3 2956 2962 2969 # CAT-CTT-HT + 4733 3 2956 2962 2970 # CAT-CTT-HT + 4734 1 2956 2961 2960 # CAT-CAO-CAM + 4735 2 2956 2961 2967 # CAT-CAO-HAT + 4736 4 2957 2956 2962 # CAO-CAT-CTT + 4737 5 2957 2956 2961 # CAO-CAT-CAO + 4738 6 2957 2958 2959 # CAO-CAM-CAP + 4739 7 2957 2958 2964 # CAO-CAM-HAT + 4740 8 2958 2957 2963 # CAM-CAO-HAT + 4741 9 2958 2959 2960 # CAM-CAP-CAM + 4742 10 2958 2959 2965 # CAM-CAP-HAT + 4743 11 2959 2958 2964 # CAP-CAM-HAT + 4744 6 2961 2960 2959 # CAO-CAM-CAP + 4745 11 2959 2960 2966 # CAP-CAM-HAT + 4746 10 2960 2959 2965 # CAM-CAP-HAT + 4747 8 2960 2961 2967 # CAM-CAO-HAT + 4748 7 2961 2960 2966 # CAO-CAM-HAT + 4749 4 2961 2956 2962 # CAO-CAT-CTT + 4750 12 2968 2962 2969 # HT-CTT-HT + 4751 12 2968 2962 2970 # HT-CTT-HT + 4752 12 2969 2962 2970 # HT-CTT-HT + 4753 1 2971 2972 2973 # CAT-CAO-CAM + 4754 2 2971 2972 2978 # CAT-CAO-HAT + 4755 3 2971 2977 2983 # CAT-CTT-HT + 4756 3 2971 2977 2984 # CAT-CTT-HT + 4757 3 2971 2977 2985 # CAT-CTT-HT + 4758 1 2971 2976 2975 # CAT-CAO-CAM + 4759 2 2971 2976 2982 # CAT-CAO-HAT + 4760 4 2972 2971 2977 # CAO-CAT-CTT + 4761 5 2972 2971 2976 # CAO-CAT-CAO + 4762 6 2972 2973 2974 # CAO-CAM-CAP + 4763 7 2972 2973 2979 # CAO-CAM-HAT + 4764 8 2973 2972 2978 # CAM-CAO-HAT + 4765 9 2973 2974 2975 # CAM-CAP-CAM + 4766 10 2973 2974 2980 # CAM-CAP-HAT + 4767 11 2974 2973 2979 # CAP-CAM-HAT + 4768 6 2976 2975 2974 # CAO-CAM-CAP + 4769 11 2974 2975 2981 # CAP-CAM-HAT + 4770 10 2975 2974 2980 # CAM-CAP-HAT + 4771 8 2975 2976 2982 # CAM-CAO-HAT + 4772 7 2976 2975 2981 # CAO-CAM-HAT + 4773 4 2976 2971 2977 # CAO-CAT-CTT + 4774 12 2983 2977 2984 # HT-CTT-HT + 4775 12 2983 2977 2985 # HT-CTT-HT + 4776 12 2984 2977 2985 # HT-CTT-HT + 4777 1 2986 2987 2988 # CAT-CAO-CAM + 4778 2 2986 2987 2993 # CAT-CAO-HAT + 4779 3 2986 2992 2998 # CAT-CTT-HT + 4780 3 2986 2992 2999 # CAT-CTT-HT + 4781 3 2986 2992 3000 # CAT-CTT-HT + 4782 1 2986 2991 2990 # CAT-CAO-CAM + 4783 2 2986 2991 2997 # CAT-CAO-HAT + 4784 4 2987 2986 2992 # CAO-CAT-CTT + 4785 5 2987 2986 2991 # CAO-CAT-CAO + 4786 6 2987 2988 2989 # CAO-CAM-CAP + 4787 7 2987 2988 2994 # CAO-CAM-HAT + 4788 8 2988 2987 2993 # CAM-CAO-HAT + 4789 9 2988 2989 2990 # CAM-CAP-CAM + 4790 10 2988 2989 2995 # CAM-CAP-HAT + 4791 11 2989 2988 2994 # CAP-CAM-HAT + 4792 6 2991 2990 2989 # CAO-CAM-CAP + 4793 11 2989 2990 2996 # CAP-CAM-HAT + 4794 10 2990 2989 2995 # CAM-CAP-HAT + 4795 8 2990 2991 2997 # CAM-CAO-HAT + 4796 7 2991 2990 2996 # CAO-CAM-HAT + 4797 4 2991 2986 2992 # CAO-CAT-CTT + 4798 12 2998 2992 2999 # HT-CTT-HT + 4799 12 2998 2992 3000 # HT-CTT-HT + 4800 12 2999 2992 3000 # HT-CTT-HT + 4801 1 3001 3002 3003 # CAT-CAO-CAM + 4802 2 3001 3002 3008 # CAT-CAO-HAT + 4803 3 3001 3007 3013 # CAT-CTT-HT + 4804 3 3001 3007 3014 # CAT-CTT-HT + 4805 3 3001 3007 3015 # CAT-CTT-HT + 4806 1 3001 3006 3005 # CAT-CAO-CAM + 4807 2 3001 3006 3012 # CAT-CAO-HAT + 4808 4 3002 3001 3007 # CAO-CAT-CTT + 4809 5 3002 3001 3006 # CAO-CAT-CAO + 4810 6 3002 3003 3004 # CAO-CAM-CAP + 4811 7 3002 3003 3009 # CAO-CAM-HAT + 4812 8 3003 3002 3008 # CAM-CAO-HAT + 4813 9 3003 3004 3005 # CAM-CAP-CAM + 4814 10 3003 3004 3010 # CAM-CAP-HAT + 4815 11 3004 3003 3009 # CAP-CAM-HAT + 4816 6 3006 3005 3004 # CAO-CAM-CAP + 4817 11 3004 3005 3011 # CAP-CAM-HAT + 4818 10 3005 3004 3010 # CAM-CAP-HAT + 4819 8 3005 3006 3012 # CAM-CAO-HAT + 4820 7 3006 3005 3011 # CAO-CAM-HAT + 4821 4 3006 3001 3007 # CAO-CAT-CTT + 4822 12 3013 3007 3014 # HT-CTT-HT + 4823 12 3013 3007 3015 # HT-CTT-HT + 4824 12 3014 3007 3015 # HT-CTT-HT + 4825 1 3016 3017 3018 # CAT-CAO-CAM + 4826 2 3016 3017 3023 # CAT-CAO-HAT + 4827 3 3016 3022 3028 # CAT-CTT-HT + 4828 3 3016 3022 3029 # CAT-CTT-HT + 4829 3 3016 3022 3030 # CAT-CTT-HT + 4830 1 3016 3021 3020 # CAT-CAO-CAM + 4831 2 3016 3021 3027 # CAT-CAO-HAT + 4832 4 3017 3016 3022 # CAO-CAT-CTT + 4833 5 3017 3016 3021 # CAO-CAT-CAO + 4834 6 3017 3018 3019 # CAO-CAM-CAP + 4835 7 3017 3018 3024 # CAO-CAM-HAT + 4836 8 3018 3017 3023 # CAM-CAO-HAT + 4837 9 3018 3019 3020 # CAM-CAP-CAM + 4838 10 3018 3019 3025 # CAM-CAP-HAT + 4839 11 3019 3018 3024 # CAP-CAM-HAT + 4840 6 3021 3020 3019 # CAO-CAM-CAP + 4841 11 3019 3020 3026 # CAP-CAM-HAT + 4842 10 3020 3019 3025 # CAM-CAP-HAT + 4843 8 3020 3021 3027 # CAM-CAO-HAT + 4844 7 3021 3020 3026 # CAO-CAM-HAT + 4845 4 3021 3016 3022 # CAO-CAT-CTT + 4846 12 3028 3022 3029 # HT-CTT-HT + 4847 12 3028 3022 3030 # HT-CTT-HT + 4848 12 3029 3022 3030 # HT-CTT-HT + 4849 1 3031 3032 3033 # CAT-CAO-CAM + 4850 2 3031 3032 3038 # CAT-CAO-HAT + 4851 3 3031 3037 3043 # CAT-CTT-HT + 4852 3 3031 3037 3044 # CAT-CTT-HT + 4853 3 3031 3037 3045 # CAT-CTT-HT + 4854 1 3031 3036 3035 # CAT-CAO-CAM + 4855 2 3031 3036 3042 # CAT-CAO-HAT + 4856 4 3032 3031 3037 # CAO-CAT-CTT + 4857 5 3032 3031 3036 # CAO-CAT-CAO + 4858 6 3032 3033 3034 # CAO-CAM-CAP + 4859 7 3032 3033 3039 # CAO-CAM-HAT + 4860 8 3033 3032 3038 # CAM-CAO-HAT + 4861 9 3033 3034 3035 # CAM-CAP-CAM + 4862 10 3033 3034 3040 # CAM-CAP-HAT + 4863 11 3034 3033 3039 # CAP-CAM-HAT + 4864 6 3036 3035 3034 # CAO-CAM-CAP + 4865 11 3034 3035 3041 # CAP-CAM-HAT + 4866 10 3035 3034 3040 # CAM-CAP-HAT + 4867 8 3035 3036 3042 # CAM-CAO-HAT + 4868 7 3036 3035 3041 # CAO-CAM-HAT + 4869 4 3036 3031 3037 # CAO-CAT-CTT + 4870 12 3043 3037 3044 # HT-CTT-HT + 4871 12 3043 3037 3045 # HT-CTT-HT + 4872 12 3044 3037 3045 # HT-CTT-HT + 4873 1 3046 3047 3048 # CAT-CAO-CAM + 4874 2 3046 3047 3053 # CAT-CAO-HAT + 4875 3 3046 3052 3058 # CAT-CTT-HT + 4876 3 3046 3052 3059 # CAT-CTT-HT + 4877 3 3046 3052 3060 # CAT-CTT-HT + 4878 1 3046 3051 3050 # CAT-CAO-CAM + 4879 2 3046 3051 3057 # CAT-CAO-HAT + 4880 4 3047 3046 3052 # CAO-CAT-CTT + 4881 5 3047 3046 3051 # CAO-CAT-CAO + 4882 6 3047 3048 3049 # CAO-CAM-CAP + 4883 7 3047 3048 3054 # CAO-CAM-HAT + 4884 8 3048 3047 3053 # CAM-CAO-HAT + 4885 9 3048 3049 3050 # CAM-CAP-CAM + 4886 10 3048 3049 3055 # CAM-CAP-HAT + 4887 11 3049 3048 3054 # CAP-CAM-HAT + 4888 6 3051 3050 3049 # CAO-CAM-CAP + 4889 11 3049 3050 3056 # CAP-CAM-HAT + 4890 10 3050 3049 3055 # CAM-CAP-HAT + 4891 8 3050 3051 3057 # CAM-CAO-HAT + 4892 7 3051 3050 3056 # CAO-CAM-HAT + 4893 4 3051 3046 3052 # CAO-CAT-CTT + 4894 12 3058 3052 3059 # HT-CTT-HT + 4895 12 3058 3052 3060 # HT-CTT-HT + 4896 12 3059 3052 3060 # HT-CTT-HT + 4897 1 3061 3062 3063 # CAT-CAO-CAM + 4898 2 3061 3062 3068 # CAT-CAO-HAT + 4899 3 3061 3067 3073 # CAT-CTT-HT + 4900 3 3061 3067 3074 # CAT-CTT-HT + 4901 3 3061 3067 3075 # CAT-CTT-HT + 4902 1 3061 3066 3065 # CAT-CAO-CAM + 4903 2 3061 3066 3072 # CAT-CAO-HAT + 4904 4 3062 3061 3067 # CAO-CAT-CTT + 4905 5 3062 3061 3066 # CAO-CAT-CAO + 4906 6 3062 3063 3064 # CAO-CAM-CAP + 4907 7 3062 3063 3069 # CAO-CAM-HAT + 4908 8 3063 3062 3068 # CAM-CAO-HAT + 4909 9 3063 3064 3065 # CAM-CAP-CAM + 4910 10 3063 3064 3070 # CAM-CAP-HAT + 4911 11 3064 3063 3069 # CAP-CAM-HAT + 4912 6 3066 3065 3064 # CAO-CAM-CAP + 4913 11 3064 3065 3071 # CAP-CAM-HAT + 4914 10 3065 3064 3070 # CAM-CAP-HAT + 4915 8 3065 3066 3072 # CAM-CAO-HAT + 4916 7 3066 3065 3071 # CAO-CAM-HAT + 4917 4 3066 3061 3067 # CAO-CAT-CTT + 4918 12 3073 3067 3074 # HT-CTT-HT + 4919 12 3073 3067 3075 # HT-CTT-HT + 4920 12 3074 3067 3075 # HT-CTT-HT + 4921 1 3076 3077 3078 # CAT-CAO-CAM + 4922 2 3076 3077 3083 # CAT-CAO-HAT + 4923 3 3076 3082 3088 # CAT-CTT-HT + 4924 3 3076 3082 3089 # CAT-CTT-HT + 4925 3 3076 3082 3090 # CAT-CTT-HT + 4926 1 3076 3081 3080 # CAT-CAO-CAM + 4927 2 3076 3081 3087 # CAT-CAO-HAT + 4928 4 3077 3076 3082 # CAO-CAT-CTT + 4929 5 3077 3076 3081 # CAO-CAT-CAO + 4930 6 3077 3078 3079 # CAO-CAM-CAP + 4931 7 3077 3078 3084 # CAO-CAM-HAT + 4932 8 3078 3077 3083 # CAM-CAO-HAT + 4933 9 3078 3079 3080 # CAM-CAP-CAM + 4934 10 3078 3079 3085 # CAM-CAP-HAT + 4935 11 3079 3078 3084 # CAP-CAM-HAT + 4936 6 3081 3080 3079 # CAO-CAM-CAP + 4937 11 3079 3080 3086 # CAP-CAM-HAT + 4938 10 3080 3079 3085 # CAM-CAP-HAT + 4939 8 3080 3081 3087 # CAM-CAO-HAT + 4940 7 3081 3080 3086 # CAO-CAM-HAT + 4941 4 3081 3076 3082 # CAO-CAT-CTT + 4942 12 3088 3082 3089 # HT-CTT-HT + 4943 12 3088 3082 3090 # HT-CTT-HT + 4944 12 3089 3082 3090 # HT-CTT-HT + 4945 1 3091 3092 3093 # CAT-CAO-CAM + 4946 2 3091 3092 3098 # CAT-CAO-HAT + 4947 3 3091 3097 3103 # CAT-CTT-HT + 4948 3 3091 3097 3104 # CAT-CTT-HT + 4949 3 3091 3097 3105 # CAT-CTT-HT + 4950 1 3091 3096 3095 # CAT-CAO-CAM + 4951 2 3091 3096 3102 # CAT-CAO-HAT + 4952 4 3092 3091 3097 # CAO-CAT-CTT + 4953 5 3092 3091 3096 # CAO-CAT-CAO + 4954 6 3092 3093 3094 # CAO-CAM-CAP + 4955 7 3092 3093 3099 # CAO-CAM-HAT + 4956 8 3093 3092 3098 # CAM-CAO-HAT + 4957 9 3093 3094 3095 # CAM-CAP-CAM + 4958 10 3093 3094 3100 # CAM-CAP-HAT + 4959 11 3094 3093 3099 # CAP-CAM-HAT + 4960 6 3096 3095 3094 # CAO-CAM-CAP + 4961 11 3094 3095 3101 # CAP-CAM-HAT + 4962 10 3095 3094 3100 # CAM-CAP-HAT + 4963 8 3095 3096 3102 # CAM-CAO-HAT + 4964 7 3096 3095 3101 # CAO-CAM-HAT + 4965 4 3096 3091 3097 # CAO-CAT-CTT + 4966 12 3103 3097 3104 # HT-CTT-HT + 4967 12 3103 3097 3105 # HT-CTT-HT + 4968 12 3104 3097 3105 # HT-CTT-HT + 4969 1 3106 3107 3108 # CAT-CAO-CAM + 4970 2 3106 3107 3113 # CAT-CAO-HAT + 4971 3 3106 3112 3118 # CAT-CTT-HT + 4972 3 3106 3112 3119 # CAT-CTT-HT + 4973 3 3106 3112 3120 # CAT-CTT-HT + 4974 1 3106 3111 3110 # CAT-CAO-CAM + 4975 2 3106 3111 3117 # CAT-CAO-HAT + 4976 4 3107 3106 3112 # CAO-CAT-CTT + 4977 5 3107 3106 3111 # CAO-CAT-CAO + 4978 6 3107 3108 3109 # CAO-CAM-CAP + 4979 7 3107 3108 3114 # CAO-CAM-HAT + 4980 8 3108 3107 3113 # CAM-CAO-HAT + 4981 9 3108 3109 3110 # CAM-CAP-CAM + 4982 10 3108 3109 3115 # CAM-CAP-HAT + 4983 11 3109 3108 3114 # CAP-CAM-HAT + 4984 6 3111 3110 3109 # CAO-CAM-CAP + 4985 11 3109 3110 3116 # CAP-CAM-HAT + 4986 10 3110 3109 3115 # CAM-CAP-HAT + 4987 8 3110 3111 3117 # CAM-CAO-HAT + 4988 7 3111 3110 3116 # CAO-CAM-HAT + 4989 4 3111 3106 3112 # CAO-CAT-CTT + 4990 12 3118 3112 3119 # HT-CTT-HT + 4991 12 3118 3112 3120 # HT-CTT-HT + 4992 12 3119 3112 3120 # HT-CTT-HT + 4993 1 3121 3122 3123 # CAT-CAO-CAM + 4994 2 3121 3122 3128 # CAT-CAO-HAT + 4995 3 3121 3127 3133 # CAT-CTT-HT + 4996 3 3121 3127 3134 # CAT-CTT-HT + 4997 3 3121 3127 3135 # CAT-CTT-HT + 4998 1 3121 3126 3125 # CAT-CAO-CAM + 4999 2 3121 3126 3132 # CAT-CAO-HAT + 5000 4 3122 3121 3127 # CAO-CAT-CTT + 5001 5 3122 3121 3126 # CAO-CAT-CAO + 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3137 3143 # CAM-CAO-HAT + 5029 9 3138 3139 3140 # CAM-CAP-CAM + 5030 10 3138 3139 3145 # CAM-CAP-HAT + 5031 11 3139 3138 3144 # CAP-CAM-HAT + 5032 6 3141 3140 3139 # CAO-CAM-CAP + 5033 11 3139 3140 3146 # CAP-CAM-HAT + 5034 10 3140 3139 3145 # CAM-CAP-HAT + 5035 8 3140 3141 3147 # CAM-CAO-HAT + 5036 7 3141 3140 3146 # CAO-CAM-HAT + 5037 4 3141 3136 3142 # CAO-CAT-CTT + 5038 12 3148 3142 3149 # HT-CTT-HT + 5039 12 3148 3142 3150 # HT-CTT-HT + 5040 12 3149 3142 3150 # HT-CTT-HT + 5041 1 3151 3152 3153 # CAT-CAO-CAM + 5042 2 3151 3152 3158 # CAT-CAO-HAT + 5043 3 3151 3157 3163 # CAT-CTT-HT + 5044 3 3151 3157 3164 # CAT-CTT-HT + 5045 3 3151 3157 3165 # CAT-CTT-HT + 5046 1 3151 3156 3155 # CAT-CAO-CAM + 5047 2 3151 3156 3162 # CAT-CAO-HAT + 5048 4 3152 3151 3157 # CAO-CAT-CTT + 5049 5 3152 3151 3156 # CAO-CAT-CAO + 5050 6 3152 3153 3154 # CAO-CAM-CAP + 5051 7 3152 3153 3159 # CAO-CAM-HAT + 5052 8 3153 3152 3158 # CAM-CAO-HAT + 5053 9 3153 3154 3155 # CAM-CAP-CAM + 5054 10 3153 3154 3160 # 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5318 10 3318 3319 3325 # CAM-CAP-HAT + 5319 11 3319 3318 3324 # CAP-CAM-HAT + 5320 6 3321 3320 3319 # CAO-CAM-CAP + 5321 11 3319 3320 3326 # CAP-CAM-HAT + 5322 10 3320 3319 3325 # CAM-CAP-HAT + 5323 8 3320 3321 3327 # CAM-CAO-HAT + 5324 7 3321 3320 3326 # CAO-CAM-HAT + 5325 4 3321 3316 3322 # CAO-CAT-CTT + 5326 12 3328 3322 3329 # HT-CTT-HT + 5327 12 3328 3322 3330 # HT-CTT-HT + 5328 12 3329 3322 3330 # HT-CTT-HT + 5329 1 3331 3332 3333 # CAT-CAO-CAM + 5330 2 3331 3332 3338 # CAT-CAO-HAT + 5331 3 3331 3337 3343 # CAT-CTT-HT + 5332 3 3331 3337 3344 # CAT-CTT-HT + 5333 3 3331 3337 3345 # CAT-CTT-HT + 5334 1 3331 3336 3335 # CAT-CAO-CAM + 5335 2 3331 3336 3342 # CAT-CAO-HAT + 5336 4 3332 3331 3337 # CAO-CAT-CTT + 5337 5 3332 3331 3336 # CAO-CAT-CAO + 5338 6 3332 3333 3334 # CAO-CAM-CAP + 5339 7 3332 3333 3339 # CAO-CAM-HAT + 5340 8 3333 3332 3338 # CAM-CAO-HAT + 5341 9 3333 3334 3335 # CAM-CAP-CAM + 5342 10 3333 3334 3340 # CAM-CAP-HAT + 5343 11 3334 3333 3339 # CAP-CAM-HAT + 5344 6 3336 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5397 4 3366 3361 3367 # CAO-CAT-CTT + 5398 12 3373 3367 3374 # HT-CTT-HT + 5399 12 3373 3367 3375 # HT-CTT-HT + 5400 12 3374 3367 3375 # HT-CTT-HT + 5401 1 3376 3377 3378 # CAT-CAO-CAM + 5402 2 3376 3377 3383 # CAT-CAO-HAT + 5403 3 3376 3382 3388 # CAT-CTT-HT + 5404 3 3376 3382 3389 # CAT-CTT-HT + 5405 3 3376 3382 3390 # CAT-CTT-HT + 5406 1 3376 3381 3380 # CAT-CAO-CAM + 5407 2 3376 3381 3387 # CAT-CAO-HAT + 5408 4 3377 3376 3382 # CAO-CAT-CTT + 5409 5 3377 3376 3381 # CAO-CAT-CAO + 5410 6 3377 3378 3379 # CAO-CAM-CAP + 5411 7 3377 3378 3384 # CAO-CAM-HAT + 5412 8 3378 3377 3383 # CAM-CAO-HAT + 5413 9 3378 3379 3380 # CAM-CAP-CAM + 5414 10 3378 3379 3385 # CAM-CAP-HAT + 5415 11 3379 3378 3384 # CAP-CAM-HAT + 5416 6 3381 3380 3379 # CAO-CAM-CAP + 5417 11 3379 3380 3386 # CAP-CAM-HAT + 5418 10 3380 3379 3385 # CAM-CAP-HAT + 5419 8 3380 3381 3387 # CAM-CAO-HAT + 5420 7 3381 3380 3386 # CAO-CAM-HAT + 5421 4 3381 3376 3382 # CAO-CAT-CTT + 5422 12 3388 3382 3389 # HT-CTT-HT + 5423 12 3388 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5950 12 3718 3712 3719 # HT-CTT-HT + 5951 12 3718 3712 3720 # HT-CTT-HT + 5952 12 3719 3712 3720 # HT-CTT-HT + 5953 1 3721 3722 3723 # CAT-CAO-CAM + 5954 2 3721 3722 3728 # CAT-CAO-HAT + 5955 3 3721 3727 3733 # CAT-CTT-HT + 5956 3 3721 3727 3734 # CAT-CTT-HT + 5957 3 3721 3727 3735 # CAT-CTT-HT + 5958 1 3721 3726 3725 # CAT-CAO-CAM + 5959 2 3721 3726 3732 # CAT-CAO-HAT + 5960 4 3722 3721 3727 # CAO-CAT-CTT + 5961 5 3722 3721 3726 # CAO-CAT-CAO + 5962 6 3722 3723 3724 # CAO-CAM-CAP + 5963 7 3722 3723 3729 # CAO-CAM-HAT + 5964 8 3723 3722 3728 # CAM-CAO-HAT + 5965 9 3723 3724 3725 # CAM-CAP-CAM + 5966 10 3723 3724 3730 # CAM-CAP-HAT + 5967 11 3724 3723 3729 # CAP-CAM-HAT + 5968 6 3726 3725 3724 # CAO-CAM-CAP + 5969 11 3724 3725 3731 # CAP-CAM-HAT + 5970 10 3725 3724 3730 # CAM-CAP-HAT + 5971 8 3725 3726 3732 # CAM-CAO-HAT + 5972 7 3726 3725 3731 # CAO-CAM-HAT + 5973 4 3726 3721 3727 # CAO-CAT-CTT + 5974 12 3733 3727 3734 # HT-CTT-HT + 5975 12 3733 3727 3735 # HT-CTT-HT + 5976 12 3734 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121 122 128 # CTT-CAT-CAO-HAT + 212 10 127 121 126 132 # CTT-CAT-CAO-HAT + 213 11 128 122 123 129 # HAT-CAO-CAM-HAT + 214 12 129 123 124 130 # HAT-CAM-CAP-HAT + 215 12 131 125 124 130 # HAT-CAM-CAP-HAT + 216 11 132 126 125 131 # HAT-CAO-CAM-HAT + 217 1 136 137 138 139 # CAT-CAO-CAM-CAP + 218 2 136 137 138 144 # CAT-CAO-CAM-HAT + 219 1 136 141 140 139 # CAT-CAO-CAM-CAP + 220 2 136 141 140 146 # CAT-CAO-CAM-HAT + 221 3 137 136 141 140 # CAO-CAT-CAO-CAM + 222 4 137 136 141 147 # CAO-CAT-CAO-HAT + 223 5 137 138 139 140 # CAO-CAM-CAP-CAM + 224 6 137 138 139 145 # CAO-CAM-CAP-HAT + 225 7 142 136 137 138 # CTT-CAT-CAO-CAM + 226 3 141 136 137 138 # CAO-CAT-CAO-CAM + 227 5 141 140 139 138 # CAO-CAM-CAP-CAM + 228 8 138 139 140 146 # CAM-CAP-CAM-HAT + 229 9 139 138 137 143 # CAP-CAM-CAO-HAT + 230 9 139 140 141 147 # CAP-CAM-CAO-HAT + 231 8 140 139 138 144 # CAM-CAP-CAM-HAT + 232 7 142 136 141 140 # CTT-CAT-CAO-CAM + 233 6 141 140 139 145 # CAO-CAM-CAP-HAT + 234 4 141 136 137 143 # CAO-CAT-CAO-HAT 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526 531 537 # CAO-CAT-CAO-HAT + 847 5 527 528 529 530 # CAO-CAM-CAP-CAM + 848 6 527 528 529 535 # CAO-CAM-CAP-HAT + 849 7 532 526 527 528 # CTT-CAT-CAO-CAM + 850 3 531 526 527 528 # CAO-CAT-CAO-CAM + 851 5 531 530 529 528 # CAO-CAM-CAP-CAM + 852 8 528 529 530 536 # CAM-CAP-CAM-HAT + 853 9 529 528 527 533 # CAP-CAM-CAO-HAT + 854 9 529 530 531 537 # CAP-CAM-CAO-HAT + 855 8 530 529 528 534 # CAM-CAP-CAM-HAT + 856 7 532 526 531 530 # CTT-CAT-CAO-CAM + 857 6 531 530 529 535 # CAO-CAM-CAP-HAT + 858 4 531 526 527 533 # CAO-CAT-CAO-HAT + 859 10 532 526 527 533 # CTT-CAT-CAO-HAT + 860 10 532 526 531 537 # CTT-CAT-CAO-HAT + 861 11 533 527 528 534 # HAT-CAO-CAM-HAT + 862 12 534 528 529 535 # HAT-CAM-CAP-HAT + 863 12 536 530 529 535 # HAT-CAM-CAP-HAT + 864 11 537 531 530 536 # HAT-CAO-CAM-HAT + 865 1 541 542 543 544 # CAT-CAO-CAM-CAP + 866 2 541 542 543 549 # CAT-CAO-CAM-HAT + 867 1 541 546 545 544 # CAT-CAO-CAM-CAP + 868 2 541 546 545 551 # CAT-CAO-CAM-HAT + 869 3 542 541 546 545 # 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556 561 560 # CAO-CAT-CAO-CAM + 894 4 557 556 561 567 # CAO-CAT-CAO-HAT + 895 5 557 558 559 560 # CAO-CAM-CAP-CAM + 896 6 557 558 559 565 # CAO-CAM-CAP-HAT + 897 7 562 556 557 558 # CTT-CAT-CAO-CAM + 898 3 561 556 557 558 # CAO-CAT-CAO-CAM + 899 5 561 560 559 558 # CAO-CAM-CAP-CAM + 900 8 558 559 560 566 # CAM-CAP-CAM-HAT + 901 9 559 558 557 563 # CAP-CAM-CAO-HAT + 902 9 559 560 561 567 # CAP-CAM-CAO-HAT + 903 8 560 559 558 564 # CAM-CAP-CAM-HAT + 904 7 562 556 561 560 # CTT-CAT-CAO-CAM + 905 6 561 560 559 565 # CAO-CAM-CAP-HAT + 906 4 561 556 557 563 # CAO-CAT-CAO-HAT + 907 10 562 556 557 563 # CTT-CAT-CAO-HAT + 908 10 562 556 561 567 # CTT-CAT-CAO-HAT + 909 11 563 557 558 564 # HAT-CAO-CAM-HAT + 910 12 564 558 559 565 # HAT-CAM-CAP-HAT + 911 12 566 560 559 565 # HAT-CAM-CAP-HAT + 912 11 567 561 560 566 # HAT-CAO-CAM-HAT + 913 1 571 572 573 574 # CAT-CAO-CAM-CAP + 914 2 571 572 573 579 # CAT-CAO-CAM-HAT + 915 1 571 576 575 574 # CAT-CAO-CAM-CAP + 916 2 571 576 575 581 # CAT-CAO-CAM-HAT + 917 3 572 571 576 575 # CAO-CAT-CAO-CAM + 918 4 572 571 576 582 # CAO-CAT-CAO-HAT + 919 5 572 573 574 575 # CAO-CAM-CAP-CAM + 920 6 572 573 574 580 # CAO-CAM-CAP-HAT + 921 7 577 571 572 573 # CTT-CAT-CAO-CAM + 922 3 576 571 572 573 # CAO-CAT-CAO-CAM + 923 5 576 575 574 573 # CAO-CAM-CAP-CAM + 924 8 573 574 575 581 # CAM-CAP-CAM-HAT + 925 9 574 573 572 578 # CAP-CAM-CAO-HAT + 926 9 574 575 576 582 # CAP-CAM-CAO-HAT + 927 8 575 574 573 579 # CAM-CAP-CAM-HAT + 928 7 577 571 576 575 # CTT-CAT-CAO-CAM + 929 6 576 575 574 580 # CAO-CAM-CAP-HAT + 930 4 576 571 572 578 # CAO-CAT-CAO-HAT + 931 10 577 571 572 578 # CTT-CAT-CAO-HAT + 932 10 577 571 576 582 # CTT-CAT-CAO-HAT + 933 11 578 572 573 579 # HAT-CAO-CAM-HAT + 934 12 579 573 574 580 # HAT-CAM-CAP-HAT + 935 12 581 575 574 580 # HAT-CAM-CAP-HAT + 936 11 582 576 575 581 # HAT-CAO-CAM-HAT + 937 1 586 587 588 589 # CAT-CAO-CAM-CAP + 938 2 586 587 588 594 # CAT-CAO-CAM-HAT + 939 1 586 591 590 589 # CAT-CAO-CAM-CAP + 940 2 586 591 590 596 # CAT-CAO-CAM-HAT + 941 3 587 586 591 590 # CAO-CAT-CAO-CAM + 942 4 587 586 591 597 # CAO-CAT-CAO-HAT + 943 5 587 588 589 590 # CAO-CAM-CAP-CAM + 944 6 587 588 589 595 # CAO-CAM-CAP-HAT + 945 7 592 586 587 588 # CTT-CAT-CAO-CAM + 946 3 591 586 587 588 # CAO-CAT-CAO-CAM + 947 5 591 590 589 588 # CAO-CAM-CAP-CAM + 948 8 588 589 590 596 # CAM-CAP-CAM-HAT + 949 9 589 588 587 593 # CAP-CAM-CAO-HAT + 950 9 589 590 591 597 # CAP-CAM-CAO-HAT + 951 8 590 589 588 594 # CAM-CAP-CAM-HAT + 952 7 592 586 591 590 # CTT-CAT-CAO-CAM + 953 6 591 590 589 595 # CAO-CAM-CAP-HAT + 954 4 591 586 587 593 # CAO-CAT-CAO-HAT + 955 10 592 586 587 593 # CTT-CAT-CAO-HAT + 956 10 592 586 591 597 # CTT-CAT-CAO-HAT + 957 11 593 587 588 594 # HAT-CAO-CAM-HAT + 958 12 594 588 589 595 # HAT-CAM-CAP-HAT + 959 12 596 590 589 595 # HAT-CAM-CAP-HAT + 960 11 597 591 590 596 # HAT-CAO-CAM-HAT + 961 1 601 602 603 604 # CAT-CAO-CAM-CAP + 962 2 601 602 603 609 # CAT-CAO-CAM-HAT + 963 1 601 606 605 604 # CAT-CAO-CAM-CAP + 964 2 601 606 605 611 # CAT-CAO-CAM-HAT + 965 3 602 601 606 605 # CAO-CAT-CAO-CAM + 966 4 602 601 606 612 # CAO-CAT-CAO-HAT + 967 5 602 603 604 605 # CAO-CAM-CAP-CAM + 968 6 602 603 604 610 # CAO-CAM-CAP-HAT + 969 7 607 601 602 603 # CTT-CAT-CAO-CAM + 970 3 606 601 602 603 # CAO-CAT-CAO-CAM + 971 5 606 605 604 603 # CAO-CAM-CAP-CAM + 972 8 603 604 605 611 # CAM-CAP-CAM-HAT + 973 9 604 603 602 608 # CAP-CAM-CAO-HAT + 974 9 604 605 606 612 # CAP-CAM-CAO-HAT + 975 8 605 604 603 609 # CAM-CAP-CAM-HAT + 976 7 607 601 606 605 # CTT-CAT-CAO-CAM + 977 6 606 605 604 610 # CAO-CAM-CAP-HAT + 978 4 606 601 602 608 # CAO-CAT-CAO-HAT + 979 10 607 601 602 608 # CTT-CAT-CAO-HAT + 980 10 607 601 606 612 # CTT-CAT-CAO-HAT + 981 11 608 602 603 609 # HAT-CAO-CAM-HAT + 982 12 609 603 604 610 # HAT-CAM-CAP-HAT + 983 12 611 605 604 610 # HAT-CAM-CAP-HAT + 984 11 612 606 605 611 # HAT-CAO-CAM-HAT + 985 1 616 617 618 619 # CAT-CAO-CAM-CAP + 986 2 616 617 618 624 # CAT-CAO-CAM-HAT + 987 1 616 621 620 619 # CAT-CAO-CAM-CAP + 988 2 616 621 620 626 # CAT-CAO-CAM-HAT + 989 3 617 616 621 620 # CAO-CAT-CAO-CAM + 990 4 617 616 621 627 # CAO-CAT-CAO-HAT + 991 5 617 618 619 620 # CAO-CAM-CAP-CAM + 992 6 617 618 619 625 # CAO-CAM-CAP-HAT + 993 7 622 616 617 618 # CTT-CAT-CAO-CAM + 994 3 621 616 617 618 # CAO-CAT-CAO-CAM + 995 5 621 620 619 618 # CAO-CAM-CAP-CAM + 996 8 618 619 620 626 # CAM-CAP-CAM-HAT + 997 9 619 618 617 623 # CAP-CAM-CAO-HAT + 998 9 619 620 621 627 # CAP-CAM-CAO-HAT + 999 8 620 619 618 624 # CAM-CAP-CAM-HAT + 1000 7 622 616 621 620 # CTT-CAT-CAO-CAM + 1001 6 621 620 619 625 # CAO-CAM-CAP-HAT + 1002 4 621 616 617 623 # CAO-CAT-CAO-HAT + 1003 10 622 616 617 623 # CTT-CAT-CAO-HAT + 1004 10 622 616 621 627 # CTT-CAT-CAO-HAT + 1005 11 623 617 618 624 # HAT-CAO-CAM-HAT + 1006 12 624 618 619 625 # HAT-CAM-CAP-HAT + 1007 12 626 620 619 625 # HAT-CAM-CAP-HAT + 1008 11 627 621 620 626 # HAT-CAO-CAM-HAT + 1009 1 631 632 633 634 # CAT-CAO-CAM-CAP + 1010 2 631 632 633 639 # CAT-CAO-CAM-HAT + 1011 1 631 636 635 634 # CAT-CAO-CAM-CAP + 1012 2 631 636 635 641 # CAT-CAO-CAM-HAT + 1013 3 632 631 636 635 # CAO-CAT-CAO-CAM + 1014 4 632 631 636 642 # CAO-CAT-CAO-HAT + 1015 5 632 633 634 635 # CAO-CAM-CAP-CAM + 1016 6 632 633 634 640 # CAO-CAM-CAP-HAT + 1017 7 637 631 632 633 # CTT-CAT-CAO-CAM + 1018 3 636 631 632 633 # CAO-CAT-CAO-CAM + 1019 5 636 635 634 633 # CAO-CAM-CAP-CAM + 1020 8 633 634 635 641 # CAM-CAP-CAM-HAT + 1021 9 634 633 632 638 # CAP-CAM-CAO-HAT + 1022 9 634 635 636 642 # CAP-CAM-CAO-HAT + 1023 8 635 634 633 639 # CAM-CAP-CAM-HAT + 1024 7 637 631 636 635 # CTT-CAT-CAO-CAM + 1025 6 636 635 634 640 # CAO-CAM-CAP-HAT + 1026 4 636 631 632 638 # CAO-CAT-CAO-HAT + 1027 10 637 631 632 638 # CTT-CAT-CAO-HAT + 1028 10 637 631 636 642 # CTT-CAT-CAO-HAT + 1029 11 638 632 633 639 # HAT-CAO-CAM-HAT + 1030 12 639 633 634 640 # HAT-CAM-CAP-HAT + 1031 12 641 635 634 640 # HAT-CAM-CAP-HAT + 1032 11 642 636 635 641 # HAT-CAO-CAM-HAT + 1033 1 646 647 648 649 # CAT-CAO-CAM-CAP + 1034 2 646 647 648 654 # CAT-CAO-CAM-HAT + 1035 1 646 651 650 649 # CAT-CAO-CAM-CAP + 1036 2 646 651 650 656 # CAT-CAO-CAM-HAT + 1037 3 647 646 651 650 # CAO-CAT-CAO-CAM + 1038 4 647 646 651 657 # CAO-CAT-CAO-HAT + 1039 5 647 648 649 650 # CAO-CAM-CAP-CAM + 1040 6 647 648 649 655 # CAO-CAM-CAP-HAT + 1041 7 652 646 647 648 # CTT-CAT-CAO-CAM + 1042 3 651 646 647 648 # CAO-CAT-CAO-CAM + 1043 5 651 650 649 648 # CAO-CAM-CAP-CAM + 1044 8 648 649 650 656 # CAM-CAP-CAM-HAT + 1045 9 649 648 647 653 # CAP-CAM-CAO-HAT + 1046 9 649 650 651 657 # CAP-CAM-CAO-HAT + 1047 8 650 649 648 654 # CAM-CAP-CAM-HAT + 1048 7 652 646 651 650 # CTT-CAT-CAO-CAM + 1049 6 651 650 649 655 # CAO-CAM-CAP-HAT + 1050 4 651 646 647 653 # CAO-CAT-CAO-HAT + 1051 10 652 646 647 653 # CTT-CAT-CAO-HAT + 1052 10 652 646 651 657 # CTT-CAT-CAO-HAT + 1053 11 653 647 648 654 # HAT-CAO-CAM-HAT + 1054 12 654 648 649 655 # HAT-CAM-CAP-HAT + 1055 12 656 650 649 655 # HAT-CAM-CAP-HAT + 1056 11 657 651 650 656 # 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CAT-CAO-CAM-HAT + 1517 3 947 946 951 950 # CAO-CAT-CAO-CAM + 1518 4 947 946 951 957 # CAO-CAT-CAO-HAT + 1519 5 947 948 949 950 # CAO-CAM-CAP-CAM + 1520 6 947 948 949 955 # CAO-CAM-CAP-HAT + 1521 7 952 946 947 948 # CTT-CAT-CAO-CAM + 1522 3 951 946 947 948 # CAO-CAT-CAO-CAM + 1523 5 951 950 949 948 # CAO-CAM-CAP-CAM + 1524 8 948 949 950 956 # CAM-CAP-CAM-HAT + 1525 9 949 948 947 953 # CAP-CAM-CAO-HAT + 1526 9 949 950 951 957 # CAP-CAM-CAO-HAT + 1527 8 950 949 948 954 # CAM-CAP-CAM-HAT + 1528 7 952 946 951 950 # CTT-CAT-CAO-CAM + 1529 6 951 950 949 955 # CAO-CAM-CAP-HAT + 1530 4 951 946 947 953 # CAO-CAT-CAO-HAT + 1531 10 952 946 947 953 # CTT-CAT-CAO-HAT + 1532 10 952 946 951 957 # CTT-CAT-CAO-HAT + 1533 11 953 947 948 954 # HAT-CAO-CAM-HAT + 1534 12 954 948 949 955 # HAT-CAM-CAP-HAT + 1535 12 956 950 949 955 # HAT-CAM-CAP-HAT + 1536 11 957 951 950 956 # HAT-CAO-CAM-HAT + 1537 1 961 962 963 964 # CAT-CAO-CAM-CAP + 1538 2 961 962 963 969 # CAT-CAO-CAM-HAT + 1539 1 961 966 965 964 # CAT-CAO-CAM-CAP + 1540 2 961 966 965 971 # CAT-CAO-CAM-HAT + 1541 3 962 961 966 965 # CAO-CAT-CAO-CAM + 1542 4 962 961 966 972 # CAO-CAT-CAO-HAT + 1543 5 962 963 964 965 # CAO-CAM-CAP-CAM + 1544 6 962 963 964 970 # CAO-CAM-CAP-HAT + 1545 7 967 961 962 963 # CTT-CAT-CAO-CAM + 1546 3 966 961 962 963 # CAO-CAT-CAO-CAM + 1547 5 966 965 964 963 # CAO-CAM-CAP-CAM + 1548 8 963 964 965 971 # CAM-CAP-CAM-HAT + 1549 9 964 963 962 968 # CAP-CAM-CAO-HAT + 1550 9 964 965 966 972 # CAP-CAM-CAO-HAT + 1551 8 965 964 963 969 # CAM-CAP-CAM-HAT + 1552 7 967 961 966 965 # CTT-CAT-CAO-CAM + 1553 6 966 965 964 970 # CAO-CAM-CAP-HAT + 1554 4 966 961 962 968 # CAO-CAT-CAO-HAT + 1555 10 967 961 962 968 # CTT-CAT-CAO-HAT + 1556 10 967 961 966 972 # CTT-CAT-CAO-HAT + 1557 11 968 962 963 969 # HAT-CAO-CAM-HAT + 1558 12 969 963 964 970 # HAT-CAM-CAP-HAT + 1559 12 971 965 964 970 # HAT-CAM-CAP-HAT + 1560 11 972 966 965 971 # HAT-CAO-CAM-HAT + 1561 1 976 977 978 979 # CAT-CAO-CAM-CAP + 1562 2 976 977 978 984 # CAT-CAO-CAM-HAT + 1563 1 976 981 980 979 # CAT-CAO-CAM-CAP + 1564 2 976 981 980 986 # CAT-CAO-CAM-HAT + 1565 3 977 976 981 980 # CAO-CAT-CAO-CAM + 1566 4 977 976 981 987 # CAO-CAT-CAO-HAT + 1567 5 977 978 979 980 # CAO-CAM-CAP-CAM + 1568 6 977 978 979 985 # CAO-CAM-CAP-HAT + 1569 7 982 976 977 978 # CTT-CAT-CAO-CAM + 1570 3 981 976 977 978 # CAO-CAT-CAO-CAM + 1571 5 981 980 979 978 # CAO-CAM-CAP-CAM + 1572 8 978 979 980 986 # CAM-CAP-CAM-HAT + 1573 9 979 978 977 983 # CAP-CAM-CAO-HAT + 1574 9 979 980 981 987 # CAP-CAM-CAO-HAT + 1575 8 980 979 978 984 # CAM-CAP-CAM-HAT + 1576 7 982 976 981 980 # CTT-CAT-CAO-CAM + 1577 6 981 980 979 985 # CAO-CAM-CAP-HAT + 1578 4 981 976 977 983 # CAO-CAT-CAO-HAT + 1579 10 982 976 977 983 # CTT-CAT-CAO-HAT + 1580 10 982 976 981 987 # CTT-CAT-CAO-HAT + 1581 11 983 977 978 984 # HAT-CAO-CAM-HAT + 1582 12 984 978 979 985 # HAT-CAM-CAP-HAT + 1583 12 986 980 979 985 # HAT-CAM-CAP-HAT + 1584 11 987 981 980 986 # HAT-CAO-CAM-HAT + 1585 1 991 992 993 994 # CAT-CAO-CAM-CAP + 1586 2 991 992 993 999 # CAT-CAO-CAM-HAT + 1587 1 991 996 995 994 # CAT-CAO-CAM-CAP + 1588 2 991 996 995 1001 # CAT-CAO-CAM-HAT + 1589 3 992 991 996 995 # CAO-CAT-CAO-CAM + 1590 4 992 991 996 1002 # CAO-CAT-CAO-HAT + 1591 5 992 993 994 995 # CAO-CAM-CAP-CAM + 1592 6 992 993 994 1000 # CAO-CAM-CAP-HAT + 1593 7 997 991 992 993 # CTT-CAT-CAO-CAM + 1594 3 996 991 992 993 # CAO-CAT-CAO-CAM + 1595 5 996 995 994 993 # CAO-CAM-CAP-CAM + 1596 8 993 994 995 1001 # CAM-CAP-CAM-HAT + 1597 9 994 993 992 998 # CAP-CAM-CAO-HAT + 1598 9 994 995 996 1002 # CAP-CAM-CAO-HAT + 1599 8 995 994 993 999 # CAM-CAP-CAM-HAT + 1600 7 997 991 996 995 # CTT-CAT-CAO-CAM + 1601 6 996 995 994 1000 # CAO-CAM-CAP-HAT + 1602 4 996 991 992 998 # CAO-CAT-CAO-HAT + 1603 10 997 991 992 998 # CTT-CAT-CAO-HAT + 1604 10 997 991 996 1002 # CTT-CAT-CAO-HAT + 1605 11 998 992 993 999 # HAT-CAO-CAM-HAT + 1606 12 999 993 994 1000 # HAT-CAM-CAP-HAT + 1607 12 1001 995 994 1000 # HAT-CAM-CAP-HAT + 1608 11 1002 996 995 1001 # HAT-CAO-CAM-HAT + 1609 1 1006 1007 1008 1009 # CAT-CAO-CAM-CAP + 1610 2 1006 1007 1008 1014 # CAT-CAO-CAM-HAT + 1611 1 1006 1011 1010 1009 # CAT-CAO-CAM-CAP + 1612 2 1006 1011 1010 1016 # CAT-CAO-CAM-HAT + 1613 3 1007 1006 1011 1010 # CAO-CAT-CAO-CAM + 1614 4 1007 1006 1011 1017 # CAO-CAT-CAO-HAT + 1615 5 1007 1008 1009 1010 # CAO-CAM-CAP-CAM + 1616 6 1007 1008 1009 1015 # CAO-CAM-CAP-HAT + 1617 7 1012 1006 1007 1008 # CTT-CAT-CAO-CAM + 1618 3 1011 1006 1007 1008 # CAO-CAT-CAO-CAM + 1619 5 1011 1010 1009 1008 # CAO-CAM-CAP-CAM + 1620 8 1008 1009 1010 1016 # CAM-CAP-CAM-HAT + 1621 9 1009 1008 1007 1013 # CAP-CAM-CAO-HAT + 1622 9 1009 1010 1011 1017 # CAP-CAM-CAO-HAT + 1623 8 1010 1009 1008 1014 # CAM-CAP-CAM-HAT + 1624 7 1012 1006 1011 1010 # CTT-CAT-CAO-CAM + 1625 6 1011 1010 1009 1015 # CAO-CAM-CAP-HAT + 1626 4 1011 1006 1007 1013 # CAO-CAT-CAO-HAT + 1627 10 1012 1006 1007 1013 # CTT-CAT-CAO-HAT + 1628 10 1012 1006 1011 1017 # CTT-CAT-CAO-HAT + 1629 11 1013 1007 1008 1014 # HAT-CAO-CAM-HAT + 1630 12 1014 1008 1009 1015 # HAT-CAM-CAP-HAT + 1631 12 1016 1010 1009 1015 # HAT-CAM-CAP-HAT + 1632 11 1017 1011 1010 1016 # HAT-CAO-CAM-HAT + 1633 1 1021 1022 1023 1024 # CAT-CAO-CAM-CAP + 1634 2 1021 1022 1023 1029 # CAT-CAO-CAM-HAT + 1635 1 1021 1026 1025 1024 # CAT-CAO-CAM-CAP + 1636 2 1021 1026 1025 1031 # CAT-CAO-CAM-HAT + 1637 3 1022 1021 1026 1025 # CAO-CAT-CAO-CAM + 1638 4 1022 1021 1026 1032 # CAO-CAT-CAO-HAT + 1639 5 1022 1023 1024 1025 # CAO-CAM-CAP-CAM + 1640 6 1022 1023 1024 1030 # CAO-CAM-CAP-HAT + 1641 7 1027 1021 1022 1023 # CTT-CAT-CAO-CAM + 1642 3 1026 1021 1022 1023 # CAO-CAT-CAO-CAM + 1643 5 1026 1025 1024 1023 # CAO-CAM-CAP-CAM + 1644 8 1023 1024 1025 1031 # CAM-CAP-CAM-HAT + 1645 9 1024 1023 1022 1028 # CAP-CAM-CAO-HAT + 1646 9 1024 1025 1026 1032 # CAP-CAM-CAO-HAT + 1647 8 1025 1024 1023 1029 # CAM-CAP-CAM-HAT + 1648 7 1027 1021 1026 1025 # CTT-CAT-CAO-CAM + 1649 6 1026 1025 1024 1030 # CAO-CAM-CAP-HAT + 1650 4 1026 1021 1022 1028 # CAO-CAT-CAO-HAT + 1651 10 1027 1021 1022 1028 # CTT-CAT-CAO-HAT + 1652 10 1027 1021 1026 1032 # CTT-CAT-CAO-HAT + 1653 11 1028 1022 1023 1029 # HAT-CAO-CAM-HAT + 1654 12 1029 1023 1024 1030 # HAT-CAM-CAP-HAT + 1655 12 1031 1025 1024 1030 # HAT-CAM-CAP-HAT + 1656 11 1032 1026 1025 1031 # HAT-CAO-CAM-HAT + 1657 1 1036 1037 1038 1039 # CAT-CAO-CAM-CAP + 1658 2 1036 1037 1038 1044 # CAT-CAO-CAM-HAT + 1659 1 1036 1041 1040 1039 # CAT-CAO-CAM-CAP + 1660 2 1036 1041 1040 1046 # CAT-CAO-CAM-HAT + 1661 3 1037 1036 1041 1040 # CAO-CAT-CAO-CAM + 1662 4 1037 1036 1041 1047 # CAO-CAT-CAO-HAT + 1663 5 1037 1038 1039 1040 # CAO-CAM-CAP-CAM + 1664 6 1037 1038 1039 1045 # CAO-CAM-CAP-HAT + 1665 7 1042 1036 1037 1038 # CTT-CAT-CAO-CAM + 1666 3 1041 1036 1037 1038 # CAO-CAT-CAO-CAM + 1667 5 1041 1040 1039 1038 # CAO-CAM-CAP-CAM + 1668 8 1038 1039 1040 1046 # CAM-CAP-CAM-HAT + 1669 9 1039 1038 1037 1043 # CAP-CAM-CAO-HAT + 1670 9 1039 1040 1041 1047 # CAP-CAM-CAO-HAT + 1671 8 1040 1039 1038 1044 # CAM-CAP-CAM-HAT + 1672 7 1042 1036 1041 1040 # CTT-CAT-CAO-CAM + 1673 6 1041 1040 1039 1045 # CAO-CAM-CAP-HAT + 1674 4 1041 1036 1037 1043 # CAO-CAT-CAO-HAT + 1675 10 1042 1036 1037 1043 # CTT-CAT-CAO-HAT + 1676 10 1042 1036 1041 1047 # CTT-CAT-CAO-HAT + 1677 11 1043 1037 1038 1044 # HAT-CAO-CAM-HAT + 1678 12 1044 1038 1039 1045 # HAT-CAM-CAP-HAT + 1679 12 1046 1040 1039 1045 # HAT-CAM-CAP-HAT + 1680 11 1047 1041 1040 1046 # HAT-CAO-CAM-HAT + 1681 1 1051 1052 1053 1054 # CAT-CAO-CAM-CAP + 1682 2 1051 1052 1053 1059 # CAT-CAO-CAM-HAT + 1683 1 1051 1056 1055 1054 # CAT-CAO-CAM-CAP + 1684 2 1051 1056 1055 1061 # CAT-CAO-CAM-HAT + 1685 3 1052 1051 1056 1055 # CAO-CAT-CAO-CAM + 1686 4 1052 1051 1056 1062 # CAO-CAT-CAO-HAT + 1687 5 1052 1053 1054 1055 # CAO-CAM-CAP-CAM + 1688 6 1052 1053 1054 1060 # CAO-CAM-CAP-HAT + 1689 7 1057 1051 1052 1053 # CTT-CAT-CAO-CAM + 1690 3 1056 1051 1052 1053 # CAO-CAT-CAO-CAM + 1691 5 1056 1055 1054 1053 # CAO-CAM-CAP-CAM + 1692 8 1053 1054 1055 1061 # CAM-CAP-CAM-HAT + 1693 9 1054 1053 1052 1058 # CAP-CAM-CAO-HAT + 1694 9 1054 1055 1056 1062 # CAP-CAM-CAO-HAT + 1695 8 1055 1054 1053 1059 # CAM-CAP-CAM-HAT + 1696 7 1057 1051 1056 1055 # CTT-CAT-CAO-CAM + 1697 6 1056 1055 1054 1060 # CAO-CAM-CAP-HAT + 1698 4 1056 1051 1052 1058 # CAO-CAT-CAO-HAT + 1699 10 1057 1051 1052 1058 # CTT-CAT-CAO-HAT + 1700 10 1057 1051 1056 1062 # CTT-CAT-CAO-HAT + 1701 11 1058 1052 1053 1059 # HAT-CAO-CAM-HAT + 1702 12 1059 1053 1054 1060 # HAT-CAM-CAP-HAT + 1703 12 1061 1055 1054 1060 # HAT-CAM-CAP-HAT + 1704 11 1062 1056 1055 1061 # HAT-CAO-CAM-HAT + 1705 1 1066 1067 1068 1069 # CAT-CAO-CAM-CAP + 1706 2 1066 1067 1068 1074 # CAT-CAO-CAM-HAT + 1707 1 1066 1071 1070 1069 # CAT-CAO-CAM-CAP + 1708 2 1066 1071 1070 1076 # CAT-CAO-CAM-HAT + 1709 3 1067 1066 1071 1070 # CAO-CAT-CAO-CAM + 1710 4 1067 1066 1071 1077 # CAO-CAT-CAO-HAT + 1711 5 1067 1068 1069 1070 # CAO-CAM-CAP-CAM + 1712 6 1067 1068 1069 1075 # CAO-CAM-CAP-HAT + 1713 7 1072 1066 1067 1068 # CTT-CAT-CAO-CAM + 1714 3 1071 1066 1067 1068 # CAO-CAT-CAO-CAM + 1715 5 1071 1070 1069 1068 # CAO-CAM-CAP-CAM + 1716 8 1068 1069 1070 1076 # CAM-CAP-CAM-HAT + 1717 9 1069 1068 1067 1073 # CAP-CAM-CAO-HAT + 1718 9 1069 1070 1071 1077 # CAP-CAM-CAO-HAT + 1719 8 1070 1069 1068 1074 # CAM-CAP-CAM-HAT + 1720 7 1072 1066 1071 1070 # CTT-CAT-CAO-CAM + 1721 6 1071 1070 1069 1075 # CAO-CAM-CAP-HAT + 1722 4 1071 1066 1067 1073 # CAO-CAT-CAO-HAT + 1723 10 1072 1066 1067 1073 # CTT-CAT-CAO-HAT + 1724 10 1072 1066 1071 1077 # CTT-CAT-CAO-HAT + 1725 11 1073 1067 1068 1074 # HAT-CAO-CAM-HAT + 1726 12 1074 1068 1069 1075 # HAT-CAM-CAP-HAT + 1727 12 1076 1070 1069 1075 # HAT-CAM-CAP-HAT + 1728 11 1077 1071 1070 1076 # HAT-CAO-CAM-HAT + 1729 1 1081 1082 1083 1084 # CAT-CAO-CAM-CAP + 1730 2 1081 1082 1083 1089 # CAT-CAO-CAM-HAT + 1731 1 1081 1086 1085 1084 # CAT-CAO-CAM-CAP + 1732 2 1081 1086 1085 1091 # CAT-CAO-CAM-HAT + 1733 3 1082 1081 1086 1085 # CAO-CAT-CAO-CAM + 1734 4 1082 1081 1086 1092 # 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HAT-CAO-CAM-HAT + 1945 1 1216 1217 1218 1219 # CAT-CAO-CAM-CAP + 1946 2 1216 1217 1218 1224 # CAT-CAO-CAM-HAT + 1947 1 1216 1221 1220 1219 # CAT-CAO-CAM-CAP + 1948 2 1216 1221 1220 1226 # CAT-CAO-CAM-HAT + 1949 3 1217 1216 1221 1220 # CAO-CAT-CAO-CAM + 1950 4 1217 1216 1221 1227 # CAO-CAT-CAO-HAT + 1951 5 1217 1218 1219 1220 # CAO-CAM-CAP-CAM + 1952 6 1217 1218 1219 1225 # CAO-CAM-CAP-HAT + 1953 7 1222 1216 1217 1218 # CTT-CAT-CAO-CAM + 1954 3 1221 1216 1217 1218 # CAO-CAT-CAO-CAM + 1955 5 1221 1220 1219 1218 # CAO-CAM-CAP-CAM + 1956 8 1218 1219 1220 1226 # CAM-CAP-CAM-HAT + 1957 9 1219 1218 1217 1223 # CAP-CAM-CAO-HAT + 1958 9 1219 1220 1221 1227 # CAP-CAM-CAO-HAT + 1959 8 1220 1219 1218 1224 # CAM-CAP-CAM-HAT + 1960 7 1222 1216 1221 1220 # CTT-CAT-CAO-CAM + 1961 6 1221 1220 1219 1225 # CAO-CAM-CAP-HAT + 1962 4 1221 1216 1217 1223 # CAO-CAT-CAO-HAT + 1963 10 1222 1216 1217 1223 # CTT-CAT-CAO-HAT + 1964 10 1222 1216 1221 1227 # CTT-CAT-CAO-HAT + 1965 11 1223 1217 1218 1224 # HAT-CAO-CAM-HAT + 1966 12 1224 1218 1219 1225 # HAT-CAM-CAP-HAT + 1967 12 1226 1220 1219 1225 # HAT-CAM-CAP-HAT + 1968 11 1227 1221 1220 1226 # HAT-CAO-CAM-HAT + 1969 1 1231 1232 1233 1234 # CAT-CAO-CAM-CAP + 1970 2 1231 1232 1233 1239 # CAT-CAO-CAM-HAT + 1971 1 1231 1236 1235 1234 # CAT-CAO-CAM-CAP + 1972 2 1231 1236 1235 1241 # CAT-CAO-CAM-HAT + 1973 3 1232 1231 1236 1235 # CAO-CAT-CAO-CAM + 1974 4 1232 1231 1236 1242 # CAO-CAT-CAO-HAT + 1975 5 1232 1233 1234 1235 # CAO-CAM-CAP-CAM + 1976 6 1232 1233 1234 1240 # CAO-CAM-CAP-HAT + 1977 7 1237 1231 1232 1233 # CTT-CAT-CAO-CAM + 1978 3 1236 1231 1232 1233 # CAO-CAT-CAO-CAM + 1979 5 1236 1235 1234 1233 # CAO-CAM-CAP-CAM + 1980 8 1233 1234 1235 1241 # CAM-CAP-CAM-HAT + 1981 9 1234 1233 1232 1238 # CAP-CAM-CAO-HAT + 1982 9 1234 1235 1236 1242 # CAP-CAM-CAO-HAT + 1983 8 1235 1234 1233 1239 # CAM-CAP-CAM-HAT + 1984 7 1237 1231 1236 1235 # CTT-CAT-CAO-CAM + 1985 6 1236 1235 1234 1240 # CAO-CAM-CAP-HAT + 1986 4 1236 1231 1232 1238 # CAO-CAT-CAO-HAT + 1987 10 1237 1231 1232 1238 # CTT-CAT-CAO-HAT + 1988 10 1237 1231 1236 1242 # CTT-CAT-CAO-HAT + 1989 11 1238 1232 1233 1239 # HAT-CAO-CAM-HAT + 1990 12 1239 1233 1234 1240 # HAT-CAM-CAP-HAT + 1991 12 1241 1235 1234 1240 # HAT-CAM-CAP-HAT + 1992 11 1242 1236 1235 1241 # HAT-CAO-CAM-HAT + 1993 1 1246 1247 1248 1249 # CAT-CAO-CAM-CAP + 1994 2 1246 1247 1248 1254 # CAT-CAO-CAM-HAT + 1995 1 1246 1251 1250 1249 # CAT-CAO-CAM-CAP + 1996 2 1246 1251 1250 1256 # CAT-CAO-CAM-HAT + 1997 3 1247 1246 1251 1250 # CAO-CAT-CAO-CAM + 1998 4 1247 1246 1251 1257 # CAO-CAT-CAO-HAT + 1999 5 1247 1248 1249 1250 # CAO-CAM-CAP-CAM + 2000 6 1247 1248 1249 1255 # CAO-CAM-CAP-HAT + 2001 7 1252 1246 1247 1248 # CTT-CAT-CAO-CAM + 2002 3 1251 1246 1247 1248 # CAO-CAT-CAO-CAM + 2003 5 1251 1250 1249 1248 # CAO-CAM-CAP-CAM + 2004 8 1248 1249 1250 1256 # CAM-CAP-CAM-HAT + 2005 9 1249 1248 1247 1253 # CAP-CAM-CAO-HAT + 2006 9 1249 1250 1251 1257 # CAP-CAM-CAO-HAT + 2007 8 1250 1249 1248 1254 # CAM-CAP-CAM-HAT + 2008 7 1252 1246 1251 1250 # CTT-CAT-CAO-CAM + 2009 6 1251 1250 1249 1255 # CAO-CAM-CAP-HAT + 2010 4 1251 1246 1247 1253 # CAO-CAT-CAO-HAT + 2011 10 1252 1246 1247 1253 # CTT-CAT-CAO-HAT + 2012 10 1252 1246 1251 1257 # CTT-CAT-CAO-HAT + 2013 11 1253 1247 1248 1254 # HAT-CAO-CAM-HAT + 2014 12 1254 1248 1249 1255 # HAT-CAM-CAP-HAT + 2015 12 1256 1250 1249 1255 # HAT-CAM-CAP-HAT + 2016 11 1257 1251 1250 1256 # HAT-CAO-CAM-HAT + 2017 1 1261 1262 1263 1264 # CAT-CAO-CAM-CAP + 2018 2 1261 1262 1263 1269 # CAT-CAO-CAM-HAT + 2019 1 1261 1266 1265 1264 # CAT-CAO-CAM-CAP + 2020 2 1261 1266 1265 1271 # CAT-CAO-CAM-HAT + 2021 3 1262 1261 1266 1265 # CAO-CAT-CAO-CAM + 2022 4 1262 1261 1266 1272 # CAO-CAT-CAO-HAT + 2023 5 1262 1263 1264 1265 # CAO-CAM-CAP-CAM + 2024 6 1262 1263 1264 1270 # CAO-CAM-CAP-HAT + 2025 7 1267 1261 1262 1263 # CTT-CAT-CAO-CAM + 2026 3 1266 1261 1262 1263 # CAO-CAT-CAO-CAM + 2027 5 1266 1265 1264 1263 # CAO-CAM-CAP-CAM + 2028 8 1263 1264 1265 1271 # CAM-CAP-CAM-HAT + 2029 9 1264 1263 1262 1268 # CAP-CAM-CAO-HAT + 2030 9 1264 1265 1266 1272 # CAP-CAM-CAO-HAT + 2031 8 1265 1264 1263 1269 # CAM-CAP-CAM-HAT + 2032 7 1267 1261 1266 1265 # CTT-CAT-CAO-CAM + 2033 6 1266 1265 1264 1270 # CAO-CAM-CAP-HAT + 2034 4 1266 1261 1262 1268 # CAO-CAT-CAO-HAT + 2035 10 1267 1261 1262 1268 # CTT-CAT-CAO-HAT + 2036 10 1267 1261 1266 1272 # CTT-CAT-CAO-HAT + 2037 11 1268 1262 1263 1269 # HAT-CAO-CAM-HAT + 2038 12 1269 1263 1264 1270 # HAT-CAM-CAP-HAT + 2039 12 1271 1265 1264 1270 # HAT-CAM-CAP-HAT + 2040 11 1272 1266 1265 1271 # HAT-CAO-CAM-HAT + 2041 1 1276 1277 1278 1279 # CAT-CAO-CAM-CAP + 2042 2 1276 1277 1278 1284 # CAT-CAO-CAM-HAT + 2043 1 1276 1281 1280 1279 # CAT-CAO-CAM-CAP + 2044 2 1276 1281 1280 1286 # CAT-CAO-CAM-HAT + 2045 3 1277 1276 1281 1280 # CAO-CAT-CAO-CAM + 2046 4 1277 1276 1281 1287 # CAO-CAT-CAO-HAT + 2047 5 1277 1278 1279 1280 # CAO-CAM-CAP-CAM + 2048 6 1277 1278 1279 1285 # CAO-CAM-CAP-HAT + 2049 7 1282 1276 1277 1278 # CTT-CAT-CAO-CAM + 2050 3 1281 1276 1277 1278 # CAO-CAT-CAO-CAM + 2051 5 1281 1280 1279 1278 # CAO-CAM-CAP-CAM + 2052 8 1278 1279 1280 1286 # CAM-CAP-CAM-HAT + 2053 9 1279 1278 1277 1283 # CAP-CAM-CAO-HAT + 2054 9 1279 1280 1281 1287 # CAP-CAM-CAO-HAT + 2055 8 1280 1279 1278 1284 # CAM-CAP-CAM-HAT + 2056 7 1282 1276 1281 1280 # CTT-CAT-CAO-CAM + 2057 6 1281 1280 1279 1285 # CAO-CAM-CAP-HAT + 2058 4 1281 1276 1277 1283 # CAO-CAT-CAO-HAT + 2059 10 1282 1276 1277 1283 # CTT-CAT-CAO-HAT + 2060 10 1282 1276 1281 1287 # CTT-CAT-CAO-HAT + 2061 11 1283 1277 1278 1284 # HAT-CAO-CAM-HAT + 2062 12 1284 1278 1279 1285 # HAT-CAM-CAP-HAT + 2063 12 1286 1280 1279 1285 # HAT-CAM-CAP-HAT + 2064 11 1287 1281 1280 1286 # HAT-CAO-CAM-HAT + 2065 1 1291 1292 1293 1294 # CAT-CAO-CAM-CAP + 2066 2 1291 1292 1293 1299 # CAT-CAO-CAM-HAT + 2067 1 1291 1296 1295 1294 # CAT-CAO-CAM-CAP + 2068 2 1291 1296 1295 1301 # CAT-CAO-CAM-HAT + 2069 3 1292 1291 1296 1295 # CAO-CAT-CAO-CAM + 2070 4 1292 1291 1296 1302 # 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HAT-CAO-CAM-HAT + 2281 1 1426 1427 1428 1429 # CAT-CAO-CAM-CAP + 2282 2 1426 1427 1428 1434 # CAT-CAO-CAM-HAT + 2283 1 1426 1431 1430 1429 # CAT-CAO-CAM-CAP + 2284 2 1426 1431 1430 1436 # CAT-CAO-CAM-HAT + 2285 3 1427 1426 1431 1430 # CAO-CAT-CAO-CAM + 2286 4 1427 1426 1431 1437 # CAO-CAT-CAO-HAT + 2287 5 1427 1428 1429 1430 # CAO-CAM-CAP-CAM + 2288 6 1427 1428 1429 1435 # CAO-CAM-CAP-HAT + 2289 7 1432 1426 1427 1428 # CTT-CAT-CAO-CAM + 2290 3 1431 1426 1427 1428 # CAO-CAT-CAO-CAM + 2291 5 1431 1430 1429 1428 # CAO-CAM-CAP-CAM + 2292 8 1428 1429 1430 1436 # CAM-CAP-CAM-HAT + 2293 9 1429 1428 1427 1433 # CAP-CAM-CAO-HAT + 2294 9 1429 1430 1431 1437 # CAP-CAM-CAO-HAT + 2295 8 1430 1429 1428 1434 # CAM-CAP-CAM-HAT + 2296 7 1432 1426 1431 1430 # CTT-CAT-CAO-CAM + 2297 6 1431 1430 1429 1435 # CAO-CAM-CAP-HAT + 2298 4 1431 1426 1427 1433 # CAO-CAT-CAO-HAT + 2299 10 1432 1426 1427 1433 # CTT-CAT-CAO-HAT + 2300 10 1432 1426 1431 1437 # CTT-CAT-CAO-HAT + 2301 11 1433 1427 1428 1434 # 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CAO-CAT-CAO-HAT + 2323 10 1447 1441 1442 1448 # CTT-CAT-CAO-HAT + 2324 10 1447 1441 1446 1452 # CTT-CAT-CAO-HAT + 2325 11 1448 1442 1443 1449 # HAT-CAO-CAM-HAT + 2326 12 1449 1443 1444 1450 # HAT-CAM-CAP-HAT + 2327 12 1451 1445 1444 1450 # HAT-CAM-CAP-HAT + 2328 11 1452 1446 1445 1451 # HAT-CAO-CAM-HAT + 2329 1 1456 1457 1458 1459 # CAT-CAO-CAM-CAP + 2330 2 1456 1457 1458 1464 # CAT-CAO-CAM-HAT + 2331 1 1456 1461 1460 1459 # CAT-CAO-CAM-CAP + 2332 2 1456 1461 1460 1466 # CAT-CAO-CAM-HAT + 2333 3 1457 1456 1461 1460 # CAO-CAT-CAO-CAM + 2334 4 1457 1456 1461 1467 # CAO-CAT-CAO-HAT + 2335 5 1457 1458 1459 1460 # CAO-CAM-CAP-CAM + 2336 6 1457 1458 1459 1465 # CAO-CAM-CAP-HAT + 2337 7 1462 1456 1457 1458 # CTT-CAT-CAO-CAM + 2338 3 1461 1456 1457 1458 # CAO-CAT-CAO-CAM + 2339 5 1461 1460 1459 1458 # CAO-CAM-CAP-CAM + 2340 8 1458 1459 1460 1466 # CAM-CAP-CAM-HAT + 2341 9 1459 1458 1457 1463 # CAP-CAM-CAO-HAT + 2342 9 1459 1460 1461 1467 # CAP-CAM-CAO-HAT + 2343 8 1460 1459 1458 1464 # CAM-CAP-CAM-HAT + 2344 7 1462 1456 1461 1460 # CTT-CAT-CAO-CAM + 2345 6 1461 1460 1459 1465 # CAO-CAM-CAP-HAT + 2346 4 1461 1456 1457 1463 # CAO-CAT-CAO-HAT + 2347 10 1462 1456 1457 1463 # CTT-CAT-CAO-HAT + 2348 10 1462 1456 1461 1467 # CTT-CAT-CAO-HAT + 2349 11 1463 1457 1458 1464 # HAT-CAO-CAM-HAT + 2350 12 1464 1458 1459 1465 # HAT-CAM-CAP-HAT + 2351 12 1466 1460 1459 1465 # HAT-CAM-CAP-HAT + 2352 11 1467 1461 1460 1466 # HAT-CAO-CAM-HAT + 2353 1 1471 1472 1473 1474 # CAT-CAO-CAM-CAP + 2354 2 1471 1472 1473 1479 # CAT-CAO-CAM-HAT + 2355 1 1471 1476 1475 1474 # CAT-CAO-CAM-CAP + 2356 2 1471 1476 1475 1481 # CAT-CAO-CAM-HAT + 2357 3 1472 1471 1476 1475 # CAO-CAT-CAO-CAM + 2358 4 1472 1471 1476 1482 # CAO-CAT-CAO-HAT + 2359 5 1472 1473 1474 1475 # CAO-CAM-CAP-CAM + 2360 6 1472 1473 1474 1480 # CAO-CAM-CAP-HAT + 2361 7 1477 1471 1472 1473 # CTT-CAT-CAO-CAM + 2362 3 1476 1471 1472 1473 # CAO-CAT-CAO-CAM + 2363 5 1476 1475 1474 1473 # CAO-CAM-CAP-CAM + 2364 8 1473 1474 1475 1481 # CAM-CAP-CAM-HAT + 2365 9 1474 1473 1472 1478 # CAP-CAM-CAO-HAT + 2366 9 1474 1475 1476 1482 # CAP-CAM-CAO-HAT + 2367 8 1475 1474 1473 1479 # CAM-CAP-CAM-HAT + 2368 7 1477 1471 1476 1475 # CTT-CAT-CAO-CAM + 2369 6 1476 1475 1474 1480 # CAO-CAM-CAP-HAT + 2370 4 1476 1471 1472 1478 # CAO-CAT-CAO-HAT + 2371 10 1477 1471 1472 1478 # CTT-CAT-CAO-HAT + 2372 10 1477 1471 1476 1482 # CTT-CAT-CAO-HAT + 2373 11 1478 1472 1473 1479 # HAT-CAO-CAM-HAT + 2374 12 1479 1473 1474 1480 # HAT-CAM-CAP-HAT + 2375 12 1481 1475 1474 1480 # HAT-CAM-CAP-HAT + 2376 11 1482 1476 1475 1481 # HAT-CAO-CAM-HAT + 2377 1 1486 1487 1488 1489 # CAT-CAO-CAM-CAP + 2378 2 1486 1487 1488 1494 # CAT-CAO-CAM-HAT + 2379 1 1486 1491 1490 1489 # CAT-CAO-CAM-CAP + 2380 2 1486 1491 1490 1496 # CAT-CAO-CAM-HAT + 2381 3 1487 1486 1491 1490 # CAO-CAT-CAO-CAM + 2382 4 1487 1486 1491 1497 # CAO-CAT-CAO-HAT + 2383 5 1487 1488 1489 1490 # CAO-CAM-CAP-CAM + 2384 6 1487 1488 1489 1495 # CAO-CAM-CAP-HAT + 2385 7 1492 1486 1487 1488 # CTT-CAT-CAO-CAM + 2386 3 1491 1486 1487 1488 # CAO-CAT-CAO-CAM + 2387 5 1491 1490 1489 1488 # CAO-CAM-CAP-CAM + 2388 8 1488 1489 1490 1496 # CAM-CAP-CAM-HAT + 2389 9 1489 1488 1487 1493 # CAP-CAM-CAO-HAT + 2390 9 1489 1490 1491 1497 # CAP-CAM-CAO-HAT + 2391 8 1490 1489 1488 1494 # CAM-CAP-CAM-HAT + 2392 7 1492 1486 1491 1490 # CTT-CAT-CAO-CAM + 2393 6 1491 1490 1489 1495 # CAO-CAM-CAP-HAT + 2394 4 1491 1486 1487 1493 # CAO-CAT-CAO-HAT + 2395 10 1492 1486 1487 1493 # CTT-CAT-CAO-HAT + 2396 10 1492 1486 1491 1497 # CTT-CAT-CAO-HAT + 2397 11 1493 1487 1488 1494 # HAT-CAO-CAM-HAT + 2398 12 1494 1488 1489 1495 # HAT-CAM-CAP-HAT + 2399 12 1496 1490 1489 1495 # HAT-CAM-CAP-HAT + 2400 11 1497 1491 1490 1496 # HAT-CAO-CAM-HAT + 2401 1 1501 1502 1503 1504 # CAT-CAO-CAM-CAP + 2402 2 1501 1502 1503 1509 # CAT-CAO-CAM-HAT + 2403 1 1501 1506 1505 1504 # CAT-CAO-CAM-CAP + 2404 2 1501 1506 1505 1511 # CAT-CAO-CAM-HAT + 2405 3 1502 1501 1506 1505 # CAO-CAT-CAO-CAM + 2406 4 1502 1501 1506 1512 # CAO-CAT-CAO-HAT + 2407 5 1502 1503 1504 1505 # CAO-CAM-CAP-CAM + 2408 6 1502 1503 1504 1510 # CAO-CAM-CAP-HAT + 2409 7 1507 1501 1502 1503 # CTT-CAT-CAO-CAM + 2410 3 1506 1501 1502 1503 # CAO-CAT-CAO-CAM + 2411 5 1506 1505 1504 1503 # CAO-CAM-CAP-CAM + 2412 8 1503 1504 1505 1511 # CAM-CAP-CAM-HAT + 2413 9 1504 1503 1502 1508 # CAP-CAM-CAO-HAT + 2414 9 1504 1505 1506 1512 # CAP-CAM-CAO-HAT + 2415 8 1505 1504 1503 1509 # CAM-CAP-CAM-HAT + 2416 7 1507 1501 1506 1505 # CTT-CAT-CAO-CAM + 2417 6 1506 1505 1504 1510 # CAO-CAM-CAP-HAT + 2418 4 1506 1501 1502 1508 # CAO-CAT-CAO-HAT + 2419 10 1507 1501 1502 1508 # CTT-CAT-CAO-HAT + 2420 10 1507 1501 1506 1512 # CTT-CAT-CAO-HAT + 2421 11 1508 1502 1503 1509 # HAT-CAO-CAM-HAT + 2422 12 1509 1503 1504 1510 # HAT-CAM-CAP-HAT + 2423 12 1511 1505 1504 1510 # HAT-CAM-CAP-HAT + 2424 11 1512 1506 1505 1511 # HAT-CAO-CAM-HAT + 2425 1 1516 1517 1518 1519 # CAT-CAO-CAM-CAP + 2426 2 1516 1517 1518 1524 # CAT-CAO-CAM-HAT + 2427 1 1516 1521 1520 1519 # CAT-CAO-CAM-CAP + 2428 2 1516 1521 1520 1526 # CAT-CAO-CAM-HAT + 2429 3 1517 1516 1521 1520 # CAO-CAT-CAO-CAM + 2430 4 1517 1516 1521 1527 # CAO-CAT-CAO-HAT + 2431 5 1517 1518 1519 1520 # CAO-CAM-CAP-CAM + 2432 6 1517 1518 1519 1525 # CAO-CAM-CAP-HAT + 2433 7 1522 1516 1517 1518 # CTT-CAT-CAO-CAM + 2434 3 1521 1516 1517 1518 # CAO-CAT-CAO-CAM + 2435 5 1521 1520 1519 1518 # CAO-CAM-CAP-CAM + 2436 8 1518 1519 1520 1526 # CAM-CAP-CAM-HAT + 2437 9 1519 1518 1517 1523 # CAP-CAM-CAO-HAT + 2438 9 1519 1520 1521 1527 # CAP-CAM-CAO-HAT + 2439 8 1520 1519 1518 1524 # CAM-CAP-CAM-HAT + 2440 7 1522 1516 1521 1520 # CTT-CAT-CAO-CAM + 2441 6 1521 1520 1519 1525 # CAO-CAM-CAP-HAT + 2442 4 1521 1516 1517 1523 # CAO-CAT-CAO-HAT + 2443 10 1522 1516 1517 1523 # CTT-CAT-CAO-HAT + 2444 10 1522 1516 1521 1527 # CTT-CAT-CAO-HAT + 2445 11 1523 1517 1518 1524 # HAT-CAO-CAM-HAT + 2446 12 1524 1518 1519 1525 # HAT-CAM-CAP-HAT + 2447 12 1526 1520 1519 1525 # HAT-CAM-CAP-HAT + 2448 11 1527 1521 1520 1526 # HAT-CAO-CAM-HAT + 2449 1 1531 1532 1533 1534 # CAT-CAO-CAM-CAP + 2450 2 1531 1532 1533 1539 # CAT-CAO-CAM-HAT + 2451 1 1531 1536 1535 1534 # CAT-CAO-CAM-CAP + 2452 2 1531 1536 1535 1541 # CAT-CAO-CAM-HAT + 2453 3 1532 1531 1536 1535 # CAO-CAT-CAO-CAM + 2454 4 1532 1531 1536 1542 # CAO-CAT-CAO-HAT + 2455 5 1532 1533 1534 1535 # CAO-CAM-CAP-CAM + 2456 6 1532 1533 1534 1540 # CAO-CAM-CAP-HAT + 2457 7 1537 1531 1532 1533 # CTT-CAT-CAO-CAM + 2458 3 1536 1531 1532 1533 # CAO-CAT-CAO-CAM + 2459 5 1536 1535 1534 1533 # CAO-CAM-CAP-CAM + 2460 8 1533 1534 1535 1541 # CAM-CAP-CAM-HAT + 2461 9 1534 1533 1532 1538 # CAP-CAM-CAO-HAT + 2462 9 1534 1535 1536 1542 # CAP-CAM-CAO-HAT + 2463 8 1535 1534 1533 1539 # CAM-CAP-CAM-HAT + 2464 7 1537 1531 1536 1535 # CTT-CAT-CAO-CAM + 2465 6 1536 1535 1534 1540 # CAO-CAM-CAP-HAT + 2466 4 1536 1531 1532 1538 # CAO-CAT-CAO-HAT + 2467 10 1537 1531 1532 1538 # CTT-CAT-CAO-HAT + 2468 10 1537 1531 1536 1542 # CTT-CAT-CAO-HAT + 2469 11 1538 1532 1533 1539 # HAT-CAO-CAM-HAT + 2470 12 1539 1533 1534 1540 # HAT-CAM-CAP-HAT + 2471 12 1541 1535 1534 1540 # HAT-CAM-CAP-HAT + 2472 11 1542 1536 1535 1541 # HAT-CAO-CAM-HAT + 2473 1 1546 1547 1548 1549 # CAT-CAO-CAM-CAP + 2474 2 1546 1547 1548 1554 # CAT-CAO-CAM-HAT + 2475 1 1546 1551 1550 1549 # CAT-CAO-CAM-CAP + 2476 2 1546 1551 1550 1556 # CAT-CAO-CAM-HAT + 2477 3 1547 1546 1551 1550 # CAO-CAT-CAO-CAM + 2478 4 1547 1546 1551 1557 # CAO-CAT-CAO-HAT + 2479 5 1547 1548 1549 1550 # CAO-CAM-CAP-CAM + 2480 6 1547 1548 1549 1555 # CAO-CAM-CAP-HAT + 2481 7 1552 1546 1547 1548 # CTT-CAT-CAO-CAM + 2482 3 1551 1546 1547 1548 # CAO-CAT-CAO-CAM + 2483 5 1551 1550 1549 1548 # CAO-CAM-CAP-CAM + 2484 8 1548 1549 1550 1556 # CAM-CAP-CAM-HAT + 2485 9 1549 1548 1547 1553 # CAP-CAM-CAO-HAT + 2486 9 1549 1550 1551 1557 # CAP-CAM-CAO-HAT + 2487 8 1550 1549 1548 1554 # CAM-CAP-CAM-HAT + 2488 7 1552 1546 1551 1550 # CTT-CAT-CAO-CAM + 2489 6 1551 1550 1549 1555 # CAO-CAM-CAP-HAT + 2490 4 1551 1546 1547 1553 # CAO-CAT-CAO-HAT + 2491 10 1552 1546 1547 1553 # CTT-CAT-CAO-HAT + 2492 10 1552 1546 1551 1557 # CTT-CAT-CAO-HAT + 2493 11 1553 1547 1548 1554 # HAT-CAO-CAM-HAT + 2494 12 1554 1548 1549 1555 # HAT-CAM-CAP-HAT + 2495 12 1556 1550 1549 1555 # HAT-CAM-CAP-HAT + 2496 11 1557 1551 1550 1556 # HAT-CAO-CAM-HAT + 2497 1 1561 1562 1563 1564 # CAT-CAO-CAM-CAP + 2498 2 1561 1562 1563 1569 # CAT-CAO-CAM-HAT + 2499 1 1561 1566 1565 1564 # CAT-CAO-CAM-CAP + 2500 2 1561 1566 1565 1571 # CAT-CAO-CAM-HAT + 2501 3 1562 1561 1566 1565 # CAO-CAT-CAO-CAM + 2502 4 1562 1561 1566 1572 # CAO-CAT-CAO-HAT + 2503 5 1562 1563 1564 1565 # CAO-CAM-CAP-CAM + 2504 6 1562 1563 1564 1570 # CAO-CAM-CAP-HAT + 2505 7 1567 1561 1562 1563 # CTT-CAT-CAO-CAM + 2506 3 1566 1561 1562 1563 # CAO-CAT-CAO-CAM + 2507 5 1566 1565 1564 1563 # CAO-CAM-CAP-CAM + 2508 8 1563 1564 1565 1571 # CAM-CAP-CAM-HAT + 2509 9 1564 1563 1562 1568 # CAP-CAM-CAO-HAT + 2510 9 1564 1565 1566 1572 # CAP-CAM-CAO-HAT + 2511 8 1565 1564 1563 1569 # CAM-CAP-CAM-HAT + 2512 7 1567 1561 1566 1565 # CTT-CAT-CAO-CAM + 2513 6 1566 1565 1564 1570 # CAO-CAM-CAP-HAT + 2514 4 1566 1561 1562 1568 # CAO-CAT-CAO-HAT + 2515 10 1567 1561 1562 1568 # CTT-CAT-CAO-HAT + 2516 10 1567 1561 1566 1572 # CTT-CAT-CAO-HAT + 2517 11 1568 1562 1563 1569 # HAT-CAO-CAM-HAT + 2518 12 1569 1563 1564 1570 # HAT-CAM-CAP-HAT + 2519 12 1571 1565 1564 1570 # HAT-CAM-CAP-HAT + 2520 11 1572 1566 1565 1571 # HAT-CAO-CAM-HAT + 2521 1 1576 1577 1578 1579 # CAT-CAO-CAM-CAP + 2522 2 1576 1577 1578 1584 # CAT-CAO-CAM-HAT + 2523 1 1576 1581 1580 1579 # CAT-CAO-CAM-CAP + 2524 2 1576 1581 1580 1586 # CAT-CAO-CAM-HAT + 2525 3 1577 1576 1581 1580 # CAO-CAT-CAO-CAM + 2526 4 1577 1576 1581 1587 # CAO-CAT-CAO-HAT + 2527 5 1577 1578 1579 1580 # CAO-CAM-CAP-CAM + 2528 6 1577 1578 1579 1585 # CAO-CAM-CAP-HAT + 2529 7 1582 1576 1577 1578 # CTT-CAT-CAO-CAM + 2530 3 1581 1576 1577 1578 # CAO-CAT-CAO-CAM + 2531 5 1581 1580 1579 1578 # CAO-CAM-CAP-CAM + 2532 8 1578 1579 1580 1586 # CAM-CAP-CAM-HAT + 2533 9 1579 1578 1577 1583 # CAP-CAM-CAO-HAT + 2534 9 1579 1580 1581 1587 # CAP-CAM-CAO-HAT + 2535 8 1580 1579 1578 1584 # CAM-CAP-CAM-HAT + 2536 7 1582 1576 1581 1580 # CTT-CAT-CAO-CAM + 2537 6 1581 1580 1579 1585 # CAO-CAM-CAP-HAT + 2538 4 1581 1576 1577 1583 # CAO-CAT-CAO-HAT + 2539 10 1582 1576 1577 1583 # CTT-CAT-CAO-HAT + 2540 10 1582 1576 1581 1587 # CTT-CAT-CAO-HAT + 2541 11 1583 1577 1578 1584 # HAT-CAO-CAM-HAT + 2542 12 1584 1578 1579 1585 # HAT-CAM-CAP-HAT + 2543 12 1586 1580 1579 1585 # HAT-CAM-CAP-HAT + 2544 11 1587 1581 1580 1586 # HAT-CAO-CAM-HAT + 2545 1 1591 1592 1593 1594 # CAT-CAO-CAM-CAP + 2546 2 1591 1592 1593 1599 # CAT-CAO-CAM-HAT + 2547 1 1591 1596 1595 1594 # CAT-CAO-CAM-CAP + 2548 2 1591 1596 1595 1601 # CAT-CAO-CAM-HAT + 2549 3 1592 1591 1596 1595 # CAO-CAT-CAO-CAM + 2550 4 1592 1591 1596 1602 # CAO-CAT-CAO-HAT + 2551 5 1592 1593 1594 1595 # CAO-CAM-CAP-CAM + 2552 6 1592 1593 1594 1600 # CAO-CAM-CAP-HAT + 2553 7 1597 1591 1592 1593 # CTT-CAT-CAO-CAM + 2554 3 1596 1591 1592 1593 # CAO-CAT-CAO-CAM + 2555 5 1596 1595 1594 1593 # CAO-CAM-CAP-CAM + 2556 8 1593 1594 1595 1601 # CAM-CAP-CAM-HAT + 2557 9 1594 1593 1592 1598 # CAP-CAM-CAO-HAT + 2558 9 1594 1595 1596 1602 # CAP-CAM-CAO-HAT + 2559 8 1595 1594 1593 1599 # CAM-CAP-CAM-HAT + 2560 7 1597 1591 1596 1595 # CTT-CAT-CAO-CAM + 2561 6 1596 1595 1594 1600 # CAO-CAM-CAP-HAT + 2562 4 1596 1591 1592 1598 # CAO-CAT-CAO-HAT + 2563 10 1597 1591 1592 1598 # CTT-CAT-CAO-HAT + 2564 10 1597 1591 1596 1602 # CTT-CAT-CAO-HAT + 2565 11 1598 1592 1593 1599 # HAT-CAO-CAM-HAT + 2566 12 1599 1593 1594 1600 # HAT-CAM-CAP-HAT + 2567 12 1601 1595 1594 1600 # HAT-CAM-CAP-HAT + 2568 11 1602 1596 1595 1601 # HAT-CAO-CAM-HAT + 2569 1 1606 1607 1608 1609 # CAT-CAO-CAM-CAP + 2570 2 1606 1607 1608 1614 # CAT-CAO-CAM-HAT + 2571 1 1606 1611 1610 1609 # CAT-CAO-CAM-CAP + 2572 2 1606 1611 1610 1616 # CAT-CAO-CAM-HAT + 2573 3 1607 1606 1611 1610 # CAO-CAT-CAO-CAM + 2574 4 1607 1606 1611 1617 # CAO-CAT-CAO-HAT + 2575 5 1607 1608 1609 1610 # CAO-CAM-CAP-CAM + 2576 6 1607 1608 1609 1615 # CAO-CAM-CAP-HAT + 2577 7 1612 1606 1607 1608 # CTT-CAT-CAO-CAM + 2578 3 1611 1606 1607 1608 # CAO-CAT-CAO-CAM + 2579 5 1611 1610 1609 1608 # CAO-CAM-CAP-CAM + 2580 8 1608 1609 1610 1616 # CAM-CAP-CAM-HAT + 2581 9 1609 1608 1607 1613 # CAP-CAM-CAO-HAT + 2582 9 1609 1610 1611 1617 # CAP-CAM-CAO-HAT + 2583 8 1610 1609 1608 1614 # CAM-CAP-CAM-HAT + 2584 7 1612 1606 1611 1610 # CTT-CAT-CAO-CAM + 2585 6 1611 1610 1609 1615 # CAO-CAM-CAP-HAT + 2586 4 1611 1606 1607 1613 # CAO-CAT-CAO-HAT + 2587 10 1612 1606 1607 1613 # CTT-CAT-CAO-HAT + 2588 10 1612 1606 1611 1617 # CTT-CAT-CAO-HAT + 2589 11 1613 1607 1608 1614 # HAT-CAO-CAM-HAT + 2590 12 1614 1608 1609 1615 # HAT-CAM-CAP-HAT + 2591 12 1616 1610 1609 1615 # HAT-CAM-CAP-HAT + 2592 11 1617 1611 1610 1616 # HAT-CAO-CAM-HAT + 2593 1 1621 1622 1623 1624 # CAT-CAO-CAM-CAP + 2594 2 1621 1622 1623 1629 # CAT-CAO-CAM-HAT + 2595 1 1621 1626 1625 1624 # CAT-CAO-CAM-CAP + 2596 2 1621 1626 1625 1631 # CAT-CAO-CAM-HAT + 2597 3 1622 1621 1626 1625 # CAO-CAT-CAO-CAM + 2598 4 1622 1621 1626 1632 # CAO-CAT-CAO-HAT + 2599 5 1622 1623 1624 1625 # CAO-CAM-CAP-CAM + 2600 6 1622 1623 1624 1630 # CAO-CAM-CAP-HAT + 2601 7 1627 1621 1622 1623 # CTT-CAT-CAO-CAM + 2602 3 1626 1621 1622 1623 # CAO-CAT-CAO-CAM + 2603 5 1626 1625 1624 1623 # CAO-CAM-CAP-CAM + 2604 8 1623 1624 1625 1631 # CAM-CAP-CAM-HAT + 2605 9 1624 1623 1622 1628 # CAP-CAM-CAO-HAT + 2606 9 1624 1625 1626 1632 # CAP-CAM-CAO-HAT + 2607 8 1625 1624 1623 1629 # CAM-CAP-CAM-HAT + 2608 7 1627 1621 1626 1625 # CTT-CAT-CAO-CAM + 2609 6 1626 1625 1624 1630 # CAO-CAM-CAP-HAT + 2610 4 1626 1621 1622 1628 # CAO-CAT-CAO-HAT + 2611 10 1627 1621 1622 1628 # CTT-CAT-CAO-HAT + 2612 10 1627 1621 1626 1632 # CTT-CAT-CAO-HAT + 2613 11 1628 1622 1623 1629 # HAT-CAO-CAM-HAT + 2614 12 1629 1623 1624 1630 # HAT-CAM-CAP-HAT + 2615 12 1631 1625 1624 1630 # HAT-CAM-CAP-HAT + 2616 11 1632 1626 1625 1631 # HAT-CAO-CAM-HAT + 2617 1 1636 1637 1638 1639 # CAT-CAO-CAM-CAP + 2618 2 1636 1637 1638 1644 # CAT-CAO-CAM-HAT + 2619 1 1636 1641 1640 1639 # CAT-CAO-CAM-CAP + 2620 2 1636 1641 1640 1646 # CAT-CAO-CAM-HAT + 2621 3 1637 1636 1641 1640 # CAO-CAT-CAO-CAM + 2622 4 1637 1636 1641 1647 # CAO-CAT-CAO-HAT + 2623 5 1637 1638 1639 1640 # CAO-CAM-CAP-CAM + 2624 6 1637 1638 1639 1645 # CAO-CAM-CAP-HAT + 2625 7 1642 1636 1637 1638 # CTT-CAT-CAO-CAM + 2626 3 1641 1636 1637 1638 # CAO-CAT-CAO-CAM + 2627 5 1641 1640 1639 1638 # CAO-CAM-CAP-CAM + 2628 8 1638 1639 1640 1646 # CAM-CAP-CAM-HAT + 2629 9 1639 1638 1637 1643 # CAP-CAM-CAO-HAT + 2630 9 1639 1640 1641 1647 # CAP-CAM-CAO-HAT + 2631 8 1640 1639 1638 1644 # CAM-CAP-CAM-HAT + 2632 7 1642 1636 1641 1640 # CTT-CAT-CAO-CAM + 2633 6 1641 1640 1639 1645 # CAO-CAM-CAP-HAT + 2634 4 1641 1636 1637 1643 # CAO-CAT-CAO-HAT + 2635 10 1642 1636 1637 1643 # CTT-CAT-CAO-HAT + 2636 10 1642 1636 1641 1647 # CTT-CAT-CAO-HAT + 2637 11 1643 1637 1638 1644 # HAT-CAO-CAM-HAT + 2638 12 1644 1638 1639 1645 # HAT-CAM-CAP-HAT + 2639 12 1646 1640 1639 1645 # HAT-CAM-CAP-HAT + 2640 11 1647 1641 1640 1646 # HAT-CAO-CAM-HAT + 2641 1 1651 1652 1653 1654 # CAT-CAO-CAM-CAP + 2642 2 1651 1652 1653 1659 # CAT-CAO-CAM-HAT + 2643 1 1651 1656 1655 1654 # CAT-CAO-CAM-CAP + 2644 2 1651 1656 1655 1661 # CAT-CAO-CAM-HAT + 2645 3 1652 1651 1656 1655 # CAO-CAT-CAO-CAM + 2646 4 1652 1651 1656 1662 # CAO-CAT-CAO-HAT + 2647 5 1652 1653 1654 1655 # CAO-CAM-CAP-CAM + 2648 6 1652 1653 1654 1660 # CAO-CAM-CAP-HAT + 2649 7 1657 1651 1652 1653 # CTT-CAT-CAO-CAM + 2650 3 1656 1651 1652 1653 # CAO-CAT-CAO-CAM + 2651 5 1656 1655 1654 1653 # CAO-CAM-CAP-CAM + 2652 8 1653 1654 1655 1661 # CAM-CAP-CAM-HAT + 2653 9 1654 1653 1652 1658 # CAP-CAM-CAO-HAT + 2654 9 1654 1655 1656 1662 # CAP-CAM-CAO-HAT + 2655 8 1655 1654 1653 1659 # CAM-CAP-CAM-HAT + 2656 7 1657 1651 1656 1655 # CTT-CAT-CAO-CAM + 2657 6 1656 1655 1654 1660 # CAO-CAM-CAP-HAT + 2658 4 1656 1651 1652 1658 # CAO-CAT-CAO-HAT + 2659 10 1657 1651 1652 1658 # CTT-CAT-CAO-HAT + 2660 10 1657 1651 1656 1662 # CTT-CAT-CAO-HAT + 2661 11 1658 1652 1653 1659 # HAT-CAO-CAM-HAT + 2662 12 1659 1653 1654 1660 # HAT-CAM-CAP-HAT + 2663 12 1661 1655 1654 1660 # HAT-CAM-CAP-HAT + 2664 11 1662 1656 1655 1661 # HAT-CAO-CAM-HAT + 2665 1 1666 1667 1668 1669 # CAT-CAO-CAM-CAP + 2666 2 1666 1667 1668 1674 # CAT-CAO-CAM-HAT + 2667 1 1666 1671 1670 1669 # CAT-CAO-CAM-CAP + 2668 2 1666 1671 1670 1676 # CAT-CAO-CAM-HAT + 2669 3 1667 1666 1671 1670 # CAO-CAT-CAO-CAM + 2670 4 1667 1666 1671 1677 # CAO-CAT-CAO-HAT + 2671 5 1667 1668 1669 1670 # CAO-CAM-CAP-CAM + 2672 6 1667 1668 1669 1675 # CAO-CAM-CAP-HAT + 2673 7 1672 1666 1667 1668 # CTT-CAT-CAO-CAM + 2674 3 1671 1666 1667 1668 # CAO-CAT-CAO-CAM + 2675 5 1671 1670 1669 1668 # CAO-CAM-CAP-CAM + 2676 8 1668 1669 1670 1676 # CAM-CAP-CAM-HAT + 2677 9 1669 1668 1667 1673 # CAP-CAM-CAO-HAT + 2678 9 1669 1670 1671 1677 # CAP-CAM-CAO-HAT + 2679 8 1670 1669 1668 1674 # CAM-CAP-CAM-HAT + 2680 7 1672 1666 1671 1670 # CTT-CAT-CAO-CAM + 2681 6 1671 1670 1669 1675 # CAO-CAM-CAP-HAT + 2682 4 1671 1666 1667 1673 # CAO-CAT-CAO-HAT + 2683 10 1672 1666 1667 1673 # CTT-CAT-CAO-HAT + 2684 10 1672 1666 1671 1677 # CTT-CAT-CAO-HAT + 2685 11 1673 1667 1668 1674 # HAT-CAO-CAM-HAT + 2686 12 1674 1668 1669 1675 # HAT-CAM-CAP-HAT + 2687 12 1676 1670 1669 1675 # HAT-CAM-CAP-HAT + 2688 11 1677 1671 1670 1676 # HAT-CAO-CAM-HAT + 2689 1 1681 1682 1683 1684 # CAT-CAO-CAM-CAP + 2690 2 1681 1682 1683 1689 # CAT-CAO-CAM-HAT + 2691 1 1681 1686 1685 1684 # CAT-CAO-CAM-CAP + 2692 2 1681 1686 1685 1691 # CAT-CAO-CAM-HAT + 2693 3 1682 1681 1686 1685 # CAO-CAT-CAO-CAM + 2694 4 1682 1681 1686 1692 # CAO-CAT-CAO-HAT + 2695 5 1682 1683 1684 1685 # CAO-CAM-CAP-CAM + 2696 6 1682 1683 1684 1690 # CAO-CAM-CAP-HAT + 2697 7 1687 1681 1682 1683 # CTT-CAT-CAO-CAM + 2698 3 1686 1681 1682 1683 # CAO-CAT-CAO-CAM + 2699 5 1686 1685 1684 1683 # CAO-CAM-CAP-CAM + 2700 8 1683 1684 1685 1691 # CAM-CAP-CAM-HAT + 2701 9 1684 1683 1682 1688 # CAP-CAM-CAO-HAT + 2702 9 1684 1685 1686 1692 # CAP-CAM-CAO-HAT + 2703 8 1685 1684 1683 1689 # CAM-CAP-CAM-HAT + 2704 7 1687 1681 1686 1685 # CTT-CAT-CAO-CAM + 2705 6 1686 1685 1684 1690 # CAO-CAM-CAP-HAT + 2706 4 1686 1681 1682 1688 # CAO-CAT-CAO-HAT + 2707 10 1687 1681 1682 1688 # CTT-CAT-CAO-HAT + 2708 10 1687 1681 1686 1692 # CTT-CAT-CAO-HAT + 2709 11 1688 1682 1683 1689 # HAT-CAO-CAM-HAT + 2710 12 1689 1683 1684 1690 # HAT-CAM-CAP-HAT + 2711 12 1691 1685 1684 1690 # HAT-CAM-CAP-HAT + 2712 11 1692 1686 1685 1691 # HAT-CAO-CAM-HAT + 2713 1 1696 1697 1698 1699 # CAT-CAO-CAM-CAP + 2714 2 1696 1697 1698 1704 # CAT-CAO-CAM-HAT + 2715 1 1696 1701 1700 1699 # CAT-CAO-CAM-CAP + 2716 2 1696 1701 1700 1706 # CAT-CAO-CAM-HAT + 2717 3 1697 1696 1701 1700 # CAO-CAT-CAO-CAM + 2718 4 1697 1696 1701 1707 # CAO-CAT-CAO-HAT + 2719 5 1697 1698 1699 1700 # CAO-CAM-CAP-CAM + 2720 6 1697 1698 1699 1705 # CAO-CAM-CAP-HAT + 2721 7 1702 1696 1697 1698 # CTT-CAT-CAO-CAM + 2722 3 1701 1696 1697 1698 # CAO-CAT-CAO-CAM + 2723 5 1701 1700 1699 1698 # CAO-CAM-CAP-CAM + 2724 8 1698 1699 1700 1706 # CAM-CAP-CAM-HAT + 2725 9 1699 1698 1697 1703 # CAP-CAM-CAO-HAT + 2726 9 1699 1700 1701 1707 # CAP-CAM-CAO-HAT + 2727 8 1700 1699 1698 1704 # CAM-CAP-CAM-HAT + 2728 7 1702 1696 1701 1700 # CTT-CAT-CAO-CAM + 2729 6 1701 1700 1699 1705 # CAO-CAM-CAP-HAT + 2730 4 1701 1696 1697 1703 # CAO-CAT-CAO-HAT + 2731 10 1702 1696 1697 1703 # CTT-CAT-CAO-HAT + 2732 10 1702 1696 1701 1707 # CTT-CAT-CAO-HAT + 2733 11 1703 1697 1698 1704 # HAT-CAO-CAM-HAT + 2734 12 1704 1698 1699 1705 # HAT-CAM-CAP-HAT + 2735 12 1706 1700 1699 1705 # HAT-CAM-CAP-HAT + 2736 11 1707 1701 1700 1706 # HAT-CAO-CAM-HAT + 2737 1 1711 1712 1713 1714 # CAT-CAO-CAM-CAP + 2738 2 1711 1712 1713 1719 # CAT-CAO-CAM-HAT + 2739 1 1711 1716 1715 1714 # CAT-CAO-CAM-CAP + 2740 2 1711 1716 1715 1721 # CAT-CAO-CAM-HAT + 2741 3 1712 1711 1716 1715 # CAO-CAT-CAO-CAM + 2742 4 1712 1711 1716 1722 # CAO-CAT-CAO-HAT + 2743 5 1712 1713 1714 1715 # CAO-CAM-CAP-CAM + 2744 6 1712 1713 1714 1720 # CAO-CAM-CAP-HAT + 2745 7 1717 1711 1712 1713 # CTT-CAT-CAO-CAM + 2746 3 1716 1711 1712 1713 # CAO-CAT-CAO-CAM + 2747 5 1716 1715 1714 1713 # CAO-CAM-CAP-CAM + 2748 8 1713 1714 1715 1721 # CAM-CAP-CAM-HAT + 2749 9 1714 1713 1712 1718 # CAP-CAM-CAO-HAT + 2750 9 1714 1715 1716 1722 # CAP-CAM-CAO-HAT + 2751 8 1715 1714 1713 1719 # CAM-CAP-CAM-HAT + 2752 7 1717 1711 1716 1715 # CTT-CAT-CAO-CAM + 2753 6 1716 1715 1714 1720 # CAO-CAM-CAP-HAT + 2754 4 1716 1711 1712 1718 # CAO-CAT-CAO-HAT + 2755 10 1717 1711 1712 1718 # CTT-CAT-CAO-HAT + 2756 10 1717 1711 1716 1722 # CTT-CAT-CAO-HAT + 2757 11 1718 1712 1713 1719 # HAT-CAO-CAM-HAT + 2758 12 1719 1713 1714 1720 # HAT-CAM-CAP-HAT + 2759 12 1721 1715 1714 1720 # HAT-CAM-CAP-HAT + 2760 11 1722 1716 1715 1721 # HAT-CAO-CAM-HAT + 2761 1 1726 1727 1728 1729 # CAT-CAO-CAM-CAP + 2762 2 1726 1727 1728 1734 # CAT-CAO-CAM-HAT + 2763 1 1726 1731 1730 1729 # CAT-CAO-CAM-CAP + 2764 2 1726 1731 1730 1736 # CAT-CAO-CAM-HAT + 2765 3 1727 1726 1731 1730 # CAO-CAT-CAO-CAM + 2766 4 1727 1726 1731 1737 # CAO-CAT-CAO-HAT + 2767 5 1727 1728 1729 1730 # CAO-CAM-CAP-CAM + 2768 6 1727 1728 1729 1735 # CAO-CAM-CAP-HAT + 2769 7 1732 1726 1727 1728 # CTT-CAT-CAO-CAM + 2770 3 1731 1726 1727 1728 # CAO-CAT-CAO-CAM + 2771 5 1731 1730 1729 1728 # CAO-CAM-CAP-CAM + 2772 8 1728 1729 1730 1736 # CAM-CAP-CAM-HAT + 2773 9 1729 1728 1727 1733 # CAP-CAM-CAO-HAT + 2774 9 1729 1730 1731 1737 # CAP-CAM-CAO-HAT + 2775 8 1730 1729 1728 1734 # CAM-CAP-CAM-HAT + 2776 7 1732 1726 1731 1730 # CTT-CAT-CAO-CAM + 2777 6 1731 1730 1729 1735 # CAO-CAM-CAP-HAT + 2778 4 1731 1726 1727 1733 # CAO-CAT-CAO-HAT + 2779 10 1732 1726 1727 1733 # CTT-CAT-CAO-HAT + 2780 10 1732 1726 1731 1737 # CTT-CAT-CAO-HAT + 2781 11 1733 1727 1728 1734 # HAT-CAO-CAM-HAT + 2782 12 1734 1728 1729 1735 # HAT-CAM-CAP-HAT + 2783 12 1736 1730 1729 1735 # HAT-CAM-CAP-HAT + 2784 11 1737 1731 1730 1736 # HAT-CAO-CAM-HAT + 2785 1 1741 1742 1743 1744 # CAT-CAO-CAM-CAP + 2786 2 1741 1742 1743 1749 # CAT-CAO-CAM-HAT + 2787 1 1741 1746 1745 1744 # CAT-CAO-CAM-CAP + 2788 2 1741 1746 1745 1751 # CAT-CAO-CAM-HAT + 2789 3 1742 1741 1746 1745 # CAO-CAT-CAO-CAM + 2790 4 1742 1741 1746 1752 # CAO-CAT-CAO-HAT + 2791 5 1742 1743 1744 1745 # CAO-CAM-CAP-CAM + 2792 6 1742 1743 1744 1750 # CAO-CAM-CAP-HAT + 2793 7 1747 1741 1742 1743 # CTT-CAT-CAO-CAM + 2794 3 1746 1741 1742 1743 # CAO-CAT-CAO-CAM + 2795 5 1746 1745 1744 1743 # CAO-CAM-CAP-CAM + 2796 8 1743 1744 1745 1751 # CAM-CAP-CAM-HAT + 2797 9 1744 1743 1742 1748 # CAP-CAM-CAO-HAT + 2798 9 1744 1745 1746 1752 # CAP-CAM-CAO-HAT + 2799 8 1745 1744 1743 1749 # CAM-CAP-CAM-HAT + 2800 7 1747 1741 1746 1745 # CTT-CAT-CAO-CAM + 2801 6 1746 1745 1744 1750 # CAO-CAM-CAP-HAT + 2802 4 1746 1741 1742 1748 # CAO-CAT-CAO-HAT + 2803 10 1747 1741 1742 1748 # CTT-CAT-CAO-HAT + 2804 10 1747 1741 1746 1752 # CTT-CAT-CAO-HAT + 2805 11 1748 1742 1743 1749 # HAT-CAO-CAM-HAT + 2806 12 1749 1743 1744 1750 # HAT-CAM-CAP-HAT + 2807 12 1751 1745 1744 1750 # HAT-CAM-CAP-HAT + 2808 11 1752 1746 1745 1751 # HAT-CAO-CAM-HAT + 2809 1 1756 1757 1758 1759 # CAT-CAO-CAM-CAP + 2810 2 1756 1757 1758 1764 # CAT-CAO-CAM-HAT + 2811 1 1756 1761 1760 1759 # CAT-CAO-CAM-CAP + 2812 2 1756 1761 1760 1766 # CAT-CAO-CAM-HAT + 2813 3 1757 1756 1761 1760 # CAO-CAT-CAO-CAM + 2814 4 1757 1756 1761 1767 # CAO-CAT-CAO-HAT + 2815 5 1757 1758 1759 1760 # CAO-CAM-CAP-CAM + 2816 6 1757 1758 1759 1765 # CAO-CAM-CAP-HAT + 2817 7 1762 1756 1757 1758 # CTT-CAT-CAO-CAM + 2818 3 1761 1756 1757 1758 # CAO-CAT-CAO-CAM + 2819 5 1761 1760 1759 1758 # CAO-CAM-CAP-CAM + 2820 8 1758 1759 1760 1766 # CAM-CAP-CAM-HAT + 2821 9 1759 1758 1757 1763 # CAP-CAM-CAO-HAT + 2822 9 1759 1760 1761 1767 # CAP-CAM-CAO-HAT + 2823 8 1760 1759 1758 1764 # CAM-CAP-CAM-HAT + 2824 7 1762 1756 1761 1760 # CTT-CAT-CAO-CAM + 2825 6 1761 1760 1759 1765 # CAO-CAM-CAP-HAT + 2826 4 1761 1756 1757 1763 # CAO-CAT-CAO-HAT + 2827 10 1762 1756 1757 1763 # CTT-CAT-CAO-HAT + 2828 10 1762 1756 1761 1767 # CTT-CAT-CAO-HAT + 2829 11 1763 1757 1758 1764 # HAT-CAO-CAM-HAT + 2830 12 1764 1758 1759 1765 # HAT-CAM-CAP-HAT + 2831 12 1766 1760 1759 1765 # HAT-CAM-CAP-HAT + 2832 11 1767 1761 1760 1766 # HAT-CAO-CAM-HAT + 2833 1 1771 1772 1773 1774 # CAT-CAO-CAM-CAP + 2834 2 1771 1772 1773 1779 # CAT-CAO-CAM-HAT + 2835 1 1771 1776 1775 1774 # CAT-CAO-CAM-CAP + 2836 2 1771 1776 1775 1781 # CAT-CAO-CAM-HAT + 2837 3 1772 1771 1776 1775 # CAO-CAT-CAO-CAM + 2838 4 1772 1771 1776 1782 # CAO-CAT-CAO-HAT + 2839 5 1772 1773 1774 1775 # CAO-CAM-CAP-CAM + 2840 6 1772 1773 1774 1780 # CAO-CAM-CAP-HAT + 2841 7 1777 1771 1772 1773 # CTT-CAT-CAO-CAM + 2842 3 1776 1771 1772 1773 # CAO-CAT-CAO-CAM + 2843 5 1776 1775 1774 1773 # CAO-CAM-CAP-CAM + 2844 8 1773 1774 1775 1781 # CAM-CAP-CAM-HAT + 2845 9 1774 1773 1772 1778 # CAP-CAM-CAO-HAT + 2846 9 1774 1775 1776 1782 # CAP-CAM-CAO-HAT + 2847 8 1775 1774 1773 1779 # CAM-CAP-CAM-HAT + 2848 7 1777 1771 1776 1775 # CTT-CAT-CAO-CAM + 2849 6 1776 1775 1774 1780 # CAO-CAM-CAP-HAT + 2850 4 1776 1771 1772 1778 # CAO-CAT-CAO-HAT + 2851 10 1777 1771 1772 1778 # CTT-CAT-CAO-HAT + 2852 10 1777 1771 1776 1782 # CTT-CAT-CAO-HAT + 2853 11 1778 1772 1773 1779 # HAT-CAO-CAM-HAT + 2854 12 1779 1773 1774 1780 # HAT-CAM-CAP-HAT + 2855 12 1781 1775 1774 1780 # HAT-CAM-CAP-HAT + 2856 11 1782 1776 1775 1781 # HAT-CAO-CAM-HAT + 2857 1 1786 1787 1788 1789 # CAT-CAO-CAM-CAP + 2858 2 1786 1787 1788 1794 # CAT-CAO-CAM-HAT + 2859 1 1786 1791 1790 1789 # CAT-CAO-CAM-CAP + 2860 2 1786 1791 1790 1796 # CAT-CAO-CAM-HAT + 2861 3 1787 1786 1791 1790 # CAO-CAT-CAO-CAM + 2862 4 1787 1786 1791 1797 # CAO-CAT-CAO-HAT + 2863 5 1787 1788 1789 1790 # CAO-CAM-CAP-CAM + 2864 6 1787 1788 1789 1795 # CAO-CAM-CAP-HAT + 2865 7 1792 1786 1787 1788 # CTT-CAT-CAO-CAM + 2866 3 1791 1786 1787 1788 # CAO-CAT-CAO-CAM + 2867 5 1791 1790 1789 1788 # CAO-CAM-CAP-CAM + 2868 8 1788 1789 1790 1796 # CAM-CAP-CAM-HAT + 2869 9 1789 1788 1787 1793 # CAP-CAM-CAO-HAT + 2870 9 1789 1790 1791 1797 # CAP-CAM-CAO-HAT + 2871 8 1790 1789 1788 1794 # CAM-CAP-CAM-HAT + 2872 7 1792 1786 1791 1790 # CTT-CAT-CAO-CAM + 2873 6 1791 1790 1789 1795 # CAO-CAM-CAP-HAT + 2874 4 1791 1786 1787 1793 # CAO-CAT-CAO-HAT + 2875 10 1792 1786 1787 1793 # CTT-CAT-CAO-HAT + 2876 10 1792 1786 1791 1797 # CTT-CAT-CAO-HAT + 2877 11 1793 1787 1788 1794 # HAT-CAO-CAM-HAT + 2878 12 1794 1788 1789 1795 # HAT-CAM-CAP-HAT + 2879 12 1796 1790 1789 1795 # HAT-CAM-CAP-HAT + 2880 11 1797 1791 1790 1796 # HAT-CAO-CAM-HAT + 2881 1 1801 1802 1803 1804 # CAT-CAO-CAM-CAP + 2882 2 1801 1802 1803 1809 # CAT-CAO-CAM-HAT + 2883 1 1801 1806 1805 1804 # CAT-CAO-CAM-CAP + 2884 2 1801 1806 1805 1811 # CAT-CAO-CAM-HAT + 2885 3 1802 1801 1806 1805 # CAO-CAT-CAO-CAM + 2886 4 1802 1801 1806 1812 # CAO-CAT-CAO-HAT + 2887 5 1802 1803 1804 1805 # CAO-CAM-CAP-CAM + 2888 6 1802 1803 1804 1810 # CAO-CAM-CAP-HAT + 2889 7 1807 1801 1802 1803 # CTT-CAT-CAO-CAM + 2890 3 1806 1801 1802 1803 # CAO-CAT-CAO-CAM + 2891 5 1806 1805 1804 1803 # CAO-CAM-CAP-CAM + 2892 8 1803 1804 1805 1811 # CAM-CAP-CAM-HAT + 2893 9 1804 1803 1802 1808 # CAP-CAM-CAO-HAT + 2894 9 1804 1805 1806 1812 # CAP-CAM-CAO-HAT + 2895 8 1805 1804 1803 1809 # CAM-CAP-CAM-HAT + 2896 7 1807 1801 1806 1805 # CTT-CAT-CAO-CAM + 2897 6 1806 1805 1804 1810 # CAO-CAM-CAP-HAT + 2898 4 1806 1801 1802 1808 # CAO-CAT-CAO-HAT + 2899 10 1807 1801 1802 1808 # CTT-CAT-CAO-HAT + 2900 10 1807 1801 1806 1812 # CTT-CAT-CAO-HAT + 2901 11 1808 1802 1803 1809 # HAT-CAO-CAM-HAT + 2902 12 1809 1803 1804 1810 # HAT-CAM-CAP-HAT + 2903 12 1811 1805 1804 1810 # HAT-CAM-CAP-HAT + 2904 11 1812 1806 1805 1811 # HAT-CAO-CAM-HAT + 2905 1 1816 1817 1818 1819 # CAT-CAO-CAM-CAP + 2906 2 1816 1817 1818 1824 # CAT-CAO-CAM-HAT + 2907 1 1816 1821 1820 1819 # CAT-CAO-CAM-CAP + 2908 2 1816 1821 1820 1826 # CAT-CAO-CAM-HAT + 2909 3 1817 1816 1821 1820 # CAO-CAT-CAO-CAM + 2910 4 1817 1816 1821 1827 # CAO-CAT-CAO-HAT + 2911 5 1817 1818 1819 1820 # CAO-CAM-CAP-CAM + 2912 6 1817 1818 1819 1825 # CAO-CAM-CAP-HAT + 2913 7 1822 1816 1817 1818 # CTT-CAT-CAO-CAM + 2914 3 1821 1816 1817 1818 # CAO-CAT-CAO-CAM + 2915 5 1821 1820 1819 1818 # CAO-CAM-CAP-CAM + 2916 8 1818 1819 1820 1826 # CAM-CAP-CAM-HAT + 2917 9 1819 1818 1817 1823 # CAP-CAM-CAO-HAT + 2918 9 1819 1820 1821 1827 # CAP-CAM-CAO-HAT + 2919 8 1820 1819 1818 1824 # CAM-CAP-CAM-HAT + 2920 7 1822 1816 1821 1820 # CTT-CAT-CAO-CAM + 2921 6 1821 1820 1819 1825 # CAO-CAM-CAP-HAT + 2922 4 1821 1816 1817 1823 # CAO-CAT-CAO-HAT + 2923 10 1822 1816 1817 1823 # CTT-CAT-CAO-HAT + 2924 10 1822 1816 1821 1827 # CTT-CAT-CAO-HAT + 2925 11 1823 1817 1818 1824 # HAT-CAO-CAM-HAT + 2926 12 1824 1818 1819 1825 # HAT-CAM-CAP-HAT + 2927 12 1826 1820 1819 1825 # HAT-CAM-CAP-HAT + 2928 11 1827 1821 1820 1826 # HAT-CAO-CAM-HAT + 2929 1 1831 1832 1833 1834 # CAT-CAO-CAM-CAP + 2930 2 1831 1832 1833 1839 # CAT-CAO-CAM-HAT + 2931 1 1831 1836 1835 1834 # CAT-CAO-CAM-CAP + 2932 2 1831 1836 1835 1841 # CAT-CAO-CAM-HAT + 2933 3 1832 1831 1836 1835 # CAO-CAT-CAO-CAM + 2934 4 1832 1831 1836 1842 # CAO-CAT-CAO-HAT + 2935 5 1832 1833 1834 1835 # CAO-CAM-CAP-CAM + 2936 6 1832 1833 1834 1840 # CAO-CAM-CAP-HAT + 2937 7 1837 1831 1832 1833 # CTT-CAT-CAO-CAM + 2938 3 1836 1831 1832 1833 # CAO-CAT-CAO-CAM + 2939 5 1836 1835 1834 1833 # CAO-CAM-CAP-CAM + 2940 8 1833 1834 1835 1841 # CAM-CAP-CAM-HAT + 2941 9 1834 1833 1832 1838 # CAP-CAM-CAO-HAT + 2942 9 1834 1835 1836 1842 # CAP-CAM-CAO-HAT + 2943 8 1835 1834 1833 1839 # CAM-CAP-CAM-HAT + 2944 7 1837 1831 1836 1835 # CTT-CAT-CAO-CAM + 2945 6 1836 1835 1834 1840 # CAO-CAM-CAP-HAT + 2946 4 1836 1831 1832 1838 # CAO-CAT-CAO-HAT + 2947 10 1837 1831 1832 1838 # CTT-CAT-CAO-HAT + 2948 10 1837 1831 1836 1842 # CTT-CAT-CAO-HAT + 2949 11 1838 1832 1833 1839 # HAT-CAO-CAM-HAT + 2950 12 1839 1833 1834 1840 # HAT-CAM-CAP-HAT + 2951 12 1841 1835 1834 1840 # HAT-CAM-CAP-HAT + 2952 11 1842 1836 1835 1841 # HAT-CAO-CAM-HAT + 2953 1 1846 1847 1848 1849 # CAT-CAO-CAM-CAP + 2954 2 1846 1847 1848 1854 # CAT-CAO-CAM-HAT + 2955 1 1846 1851 1850 1849 # CAT-CAO-CAM-CAP + 2956 2 1846 1851 1850 1856 # CAT-CAO-CAM-HAT + 2957 3 1847 1846 1851 1850 # CAO-CAT-CAO-CAM + 2958 4 1847 1846 1851 1857 # CAO-CAT-CAO-HAT + 2959 5 1847 1848 1849 1850 # CAO-CAM-CAP-CAM + 2960 6 1847 1848 1849 1855 # CAO-CAM-CAP-HAT + 2961 7 1852 1846 1847 1848 # CTT-CAT-CAO-CAM + 2962 3 1851 1846 1847 1848 # CAO-CAT-CAO-CAM + 2963 5 1851 1850 1849 1848 # CAO-CAM-CAP-CAM + 2964 8 1848 1849 1850 1856 # CAM-CAP-CAM-HAT + 2965 9 1849 1848 1847 1853 # CAP-CAM-CAO-HAT + 2966 9 1849 1850 1851 1857 # CAP-CAM-CAO-HAT + 2967 8 1850 1849 1848 1854 # CAM-CAP-CAM-HAT + 2968 7 1852 1846 1851 1850 # CTT-CAT-CAO-CAM + 2969 6 1851 1850 1849 1855 # CAO-CAM-CAP-HAT + 2970 4 1851 1846 1847 1853 # CAO-CAT-CAO-HAT + 2971 10 1852 1846 1847 1853 # CTT-CAT-CAO-HAT + 2972 10 1852 1846 1851 1857 # CTT-CAT-CAO-HAT + 2973 11 1853 1847 1848 1854 # HAT-CAO-CAM-HAT + 2974 12 1854 1848 1849 1855 # HAT-CAM-CAP-HAT + 2975 12 1856 1850 1849 1855 # HAT-CAM-CAP-HAT + 2976 11 1857 1851 1850 1856 # HAT-CAO-CAM-HAT + 2977 1 1861 1862 1863 1864 # CAT-CAO-CAM-CAP + 2978 2 1861 1862 1863 1869 # CAT-CAO-CAM-HAT + 2979 1 1861 1866 1865 1864 # CAT-CAO-CAM-CAP + 2980 2 1861 1866 1865 1871 # CAT-CAO-CAM-HAT + 2981 3 1862 1861 1866 1865 # CAO-CAT-CAO-CAM + 2982 4 1862 1861 1866 1872 # CAO-CAT-CAO-HAT + 2983 5 1862 1863 1864 1865 # CAO-CAM-CAP-CAM + 2984 6 1862 1863 1864 1870 # CAO-CAM-CAP-HAT + 2985 7 1867 1861 1862 1863 # CTT-CAT-CAO-CAM + 2986 3 1866 1861 1862 1863 # CAO-CAT-CAO-CAM + 2987 5 1866 1865 1864 1863 # CAO-CAM-CAP-CAM + 2988 8 1863 1864 1865 1871 # CAM-CAP-CAM-HAT + 2989 9 1864 1863 1862 1868 # CAP-CAM-CAO-HAT + 2990 9 1864 1865 1866 1872 # CAP-CAM-CAO-HAT + 2991 8 1865 1864 1863 1869 # CAM-CAP-CAM-HAT + 2992 7 1867 1861 1866 1865 # CTT-CAT-CAO-CAM + 2993 6 1866 1865 1864 1870 # CAO-CAM-CAP-HAT + 2994 4 1866 1861 1862 1868 # CAO-CAT-CAO-HAT + 2995 10 1867 1861 1862 1868 # CTT-CAT-CAO-HAT + 2996 10 1867 1861 1866 1872 # CTT-CAT-CAO-HAT + 2997 11 1868 1862 1863 1869 # HAT-CAO-CAM-HAT + 2998 12 1869 1863 1864 1870 # HAT-CAM-CAP-HAT + 2999 12 1871 1865 1864 1870 # HAT-CAM-CAP-HAT + 3000 11 1872 1866 1865 1871 # HAT-CAO-CAM-HAT + 3001 1 1876 1877 1878 1879 # CAT-CAO-CAM-CAP + 3002 2 1876 1877 1878 1884 # CAT-CAO-CAM-HAT + 3003 1 1876 1881 1880 1879 # CAT-CAO-CAM-CAP + 3004 2 1876 1881 1880 1886 # CAT-CAO-CAM-HAT + 3005 3 1877 1876 1881 1880 # CAO-CAT-CAO-CAM + 3006 4 1877 1876 1881 1887 # CAO-CAT-CAO-HAT + 3007 5 1877 1878 1879 1880 # CAO-CAM-CAP-CAM + 3008 6 1877 1878 1879 1885 # CAO-CAM-CAP-HAT + 3009 7 1882 1876 1877 1878 # CTT-CAT-CAO-CAM + 3010 3 1881 1876 1877 1878 # CAO-CAT-CAO-CAM + 3011 5 1881 1880 1879 1878 # CAO-CAM-CAP-CAM + 3012 8 1878 1879 1880 1886 # CAM-CAP-CAM-HAT + 3013 9 1879 1878 1877 1883 # CAP-CAM-CAO-HAT + 3014 9 1879 1880 1881 1887 # CAP-CAM-CAO-HAT + 3015 8 1880 1879 1878 1884 # CAM-CAP-CAM-HAT + 3016 7 1882 1876 1881 1880 # CTT-CAT-CAO-CAM + 3017 6 1881 1880 1879 1885 # CAO-CAM-CAP-HAT + 3018 4 1881 1876 1877 1883 # CAO-CAT-CAO-HAT + 3019 10 1882 1876 1877 1883 # CTT-CAT-CAO-HAT + 3020 10 1882 1876 1881 1887 # CTT-CAT-CAO-HAT + 3021 11 1883 1877 1878 1884 # HAT-CAO-CAM-HAT + 3022 12 1884 1878 1879 1885 # HAT-CAM-CAP-HAT + 3023 12 1886 1880 1879 1885 # HAT-CAM-CAP-HAT + 3024 11 1887 1881 1880 1886 # HAT-CAO-CAM-HAT + 3025 1 1891 1892 1893 1894 # CAT-CAO-CAM-CAP + 3026 2 1891 1892 1893 1899 # CAT-CAO-CAM-HAT + 3027 1 1891 1896 1895 1894 # CAT-CAO-CAM-CAP + 3028 2 1891 1896 1895 1901 # CAT-CAO-CAM-HAT + 3029 3 1892 1891 1896 1895 # CAO-CAT-CAO-CAM + 3030 4 1892 1891 1896 1902 # CAO-CAT-CAO-HAT + 3031 5 1892 1893 1894 1895 # CAO-CAM-CAP-CAM + 3032 6 1892 1893 1894 1900 # CAO-CAM-CAP-HAT + 3033 7 1897 1891 1892 1893 # CTT-CAT-CAO-CAM + 3034 3 1896 1891 1892 1893 # CAO-CAT-CAO-CAM + 3035 5 1896 1895 1894 1893 # CAO-CAM-CAP-CAM + 3036 8 1893 1894 1895 1901 # CAM-CAP-CAM-HAT + 3037 9 1894 1893 1892 1898 # CAP-CAM-CAO-HAT + 3038 9 1894 1895 1896 1902 # CAP-CAM-CAO-HAT + 3039 8 1895 1894 1893 1899 # CAM-CAP-CAM-HAT + 3040 7 1897 1891 1896 1895 # CTT-CAT-CAO-CAM + 3041 6 1896 1895 1894 1900 # CAO-CAM-CAP-HAT + 3042 4 1896 1891 1892 1898 # CAO-CAT-CAO-HAT + 3043 10 1897 1891 1892 1898 # CTT-CAT-CAO-HAT + 3044 10 1897 1891 1896 1902 # CTT-CAT-CAO-HAT + 3045 11 1898 1892 1893 1899 # HAT-CAO-CAM-HAT + 3046 12 1899 1893 1894 1900 # HAT-CAM-CAP-HAT + 3047 12 1901 1895 1894 1900 # HAT-CAM-CAP-HAT + 3048 11 1902 1896 1895 1901 # HAT-CAO-CAM-HAT + 3049 1 1906 1907 1908 1909 # CAT-CAO-CAM-CAP + 3050 2 1906 1907 1908 1914 # CAT-CAO-CAM-HAT + 3051 1 1906 1911 1910 1909 # CAT-CAO-CAM-CAP + 3052 2 1906 1911 1910 1916 # CAT-CAO-CAM-HAT + 3053 3 1907 1906 1911 1910 # CAO-CAT-CAO-CAM + 3054 4 1907 1906 1911 1917 # CAO-CAT-CAO-HAT + 3055 5 1907 1908 1909 1910 # CAO-CAM-CAP-CAM + 3056 6 1907 1908 1909 1915 # CAO-CAM-CAP-HAT + 3057 7 1912 1906 1907 1908 # CTT-CAT-CAO-CAM + 3058 3 1911 1906 1907 1908 # CAO-CAT-CAO-CAM + 3059 5 1911 1910 1909 1908 # CAO-CAM-CAP-CAM + 3060 8 1908 1909 1910 1916 # CAM-CAP-CAM-HAT + 3061 9 1909 1908 1907 1913 # CAP-CAM-CAO-HAT + 3062 9 1909 1910 1911 1917 # CAP-CAM-CAO-HAT + 3063 8 1910 1909 1908 1914 # CAM-CAP-CAM-HAT + 3064 7 1912 1906 1911 1910 # CTT-CAT-CAO-CAM + 3065 6 1911 1910 1909 1915 # CAO-CAM-CAP-HAT + 3066 4 1911 1906 1907 1913 # CAO-CAT-CAO-HAT + 3067 10 1912 1906 1907 1913 # CTT-CAT-CAO-HAT + 3068 10 1912 1906 1911 1917 # CTT-CAT-CAO-HAT + 3069 11 1913 1907 1908 1914 # HAT-CAO-CAM-HAT + 3070 12 1914 1908 1909 1915 # HAT-CAM-CAP-HAT + 3071 12 1916 1910 1909 1915 # HAT-CAM-CAP-HAT + 3072 11 1917 1911 1910 1916 # HAT-CAO-CAM-HAT + 3073 1 1921 1922 1923 1924 # CAT-CAO-CAM-CAP + 3074 2 1921 1922 1923 1929 # CAT-CAO-CAM-HAT + 3075 1 1921 1926 1925 1924 # CAT-CAO-CAM-CAP + 3076 2 1921 1926 1925 1931 # CAT-CAO-CAM-HAT + 3077 3 1922 1921 1926 1925 # CAO-CAT-CAO-CAM + 3078 4 1922 1921 1926 1932 # CAO-CAT-CAO-HAT + 3079 5 1922 1923 1924 1925 # CAO-CAM-CAP-CAM + 3080 6 1922 1923 1924 1930 # CAO-CAM-CAP-HAT + 3081 7 1927 1921 1922 1923 # CTT-CAT-CAO-CAM + 3082 3 1926 1921 1922 1923 # CAO-CAT-CAO-CAM + 3083 5 1926 1925 1924 1923 # CAO-CAM-CAP-CAM + 3084 8 1923 1924 1925 1931 # CAM-CAP-CAM-HAT + 3085 9 1924 1923 1922 1928 # CAP-CAM-CAO-HAT + 3086 9 1924 1925 1926 1932 # CAP-CAM-CAO-HAT + 3087 8 1925 1924 1923 1929 # CAM-CAP-CAM-HAT + 3088 7 1927 1921 1926 1925 # CTT-CAT-CAO-CAM + 3089 6 1926 1925 1924 1930 # CAO-CAM-CAP-HAT + 3090 4 1926 1921 1922 1928 # CAO-CAT-CAO-HAT + 3091 10 1927 1921 1922 1928 # CTT-CAT-CAO-HAT + 3092 10 1927 1921 1926 1932 # CTT-CAT-CAO-HAT + 3093 11 1928 1922 1923 1929 # HAT-CAO-CAM-HAT + 3094 12 1929 1923 1924 1930 # HAT-CAM-CAP-HAT + 3095 12 1931 1925 1924 1930 # HAT-CAM-CAP-HAT + 3096 11 1932 1926 1925 1931 # HAT-CAO-CAM-HAT + 3097 1 1936 1937 1938 1939 # CAT-CAO-CAM-CAP + 3098 2 1936 1937 1938 1944 # CAT-CAO-CAM-HAT + 3099 1 1936 1941 1940 1939 # CAT-CAO-CAM-CAP + 3100 2 1936 1941 1940 1946 # CAT-CAO-CAM-HAT + 3101 3 1937 1936 1941 1940 # CAO-CAT-CAO-CAM + 3102 4 1937 1936 1941 1947 # CAO-CAT-CAO-HAT + 3103 5 1937 1938 1939 1940 # CAO-CAM-CAP-CAM + 3104 6 1937 1938 1939 1945 # CAO-CAM-CAP-HAT + 3105 7 1942 1936 1937 1938 # CTT-CAT-CAO-CAM + 3106 3 1941 1936 1937 1938 # CAO-CAT-CAO-CAM + 3107 5 1941 1940 1939 1938 # CAO-CAM-CAP-CAM + 3108 8 1938 1939 1940 1946 # CAM-CAP-CAM-HAT + 3109 9 1939 1938 1937 1943 # CAP-CAM-CAO-HAT + 3110 9 1939 1940 1941 1947 # CAP-CAM-CAO-HAT + 3111 8 1940 1939 1938 1944 # CAM-CAP-CAM-HAT + 3112 7 1942 1936 1941 1940 # CTT-CAT-CAO-CAM + 3113 6 1941 1940 1939 1945 # CAO-CAM-CAP-HAT + 3114 4 1941 1936 1937 1943 # CAO-CAT-CAO-HAT + 3115 10 1942 1936 1937 1943 # CTT-CAT-CAO-HAT + 3116 10 1942 1936 1941 1947 # CTT-CAT-CAO-HAT + 3117 11 1943 1937 1938 1944 # HAT-CAO-CAM-HAT + 3118 12 1944 1938 1939 1945 # HAT-CAM-CAP-HAT + 3119 12 1946 1940 1939 1945 # HAT-CAM-CAP-HAT + 3120 11 1947 1941 1940 1946 # HAT-CAO-CAM-HAT + 3121 1 1951 1952 1953 1954 # CAT-CAO-CAM-CAP + 3122 2 1951 1952 1953 1959 # CAT-CAO-CAM-HAT + 3123 1 1951 1956 1955 1954 # CAT-CAO-CAM-CAP + 3124 2 1951 1956 1955 1961 # CAT-CAO-CAM-HAT + 3125 3 1952 1951 1956 1955 # CAO-CAT-CAO-CAM + 3126 4 1952 1951 1956 1962 # CAO-CAT-CAO-HAT + 3127 5 1952 1953 1954 1955 # CAO-CAM-CAP-CAM + 3128 6 1952 1953 1954 1960 # CAO-CAM-CAP-HAT + 3129 7 1957 1951 1952 1953 # CTT-CAT-CAO-CAM + 3130 3 1956 1951 1952 1953 # CAO-CAT-CAO-CAM + 3131 5 1956 1955 1954 1953 # CAO-CAM-CAP-CAM + 3132 8 1953 1954 1955 1961 # CAM-CAP-CAM-HAT + 3133 9 1954 1953 1952 1958 # CAP-CAM-CAO-HAT + 3134 9 1954 1955 1956 1962 # CAP-CAM-CAO-HAT + 3135 8 1955 1954 1953 1959 # CAM-CAP-CAM-HAT + 3136 7 1957 1951 1956 1955 # CTT-CAT-CAO-CAM + 3137 6 1956 1955 1954 1960 # CAO-CAM-CAP-HAT + 3138 4 1956 1951 1952 1958 # CAO-CAT-CAO-HAT + 3139 10 1957 1951 1952 1958 # CTT-CAT-CAO-HAT + 3140 10 1957 1951 1956 1962 # CTT-CAT-CAO-HAT + 3141 11 1958 1952 1953 1959 # HAT-CAO-CAM-HAT + 3142 12 1959 1953 1954 1960 # HAT-CAM-CAP-HAT + 3143 12 1961 1955 1954 1960 # HAT-CAM-CAP-HAT + 3144 11 1962 1956 1955 1961 # HAT-CAO-CAM-HAT + 3145 1 1966 1967 1968 1969 # CAT-CAO-CAM-CAP + 3146 2 1966 1967 1968 1974 # CAT-CAO-CAM-HAT + 3147 1 1966 1971 1970 1969 # CAT-CAO-CAM-CAP + 3148 2 1966 1971 1970 1976 # CAT-CAO-CAM-HAT + 3149 3 1967 1966 1971 1970 # CAO-CAT-CAO-CAM + 3150 4 1967 1966 1971 1977 # CAO-CAT-CAO-HAT + 3151 5 1967 1968 1969 1970 # CAO-CAM-CAP-CAM + 3152 6 1967 1968 1969 1975 # CAO-CAM-CAP-HAT + 3153 7 1972 1966 1967 1968 # CTT-CAT-CAO-CAM + 3154 3 1971 1966 1967 1968 # CAO-CAT-CAO-CAM + 3155 5 1971 1970 1969 1968 # CAO-CAM-CAP-CAM + 3156 8 1968 1969 1970 1976 # CAM-CAP-CAM-HAT + 3157 9 1969 1968 1967 1973 # CAP-CAM-CAO-HAT + 3158 9 1969 1970 1971 1977 # CAP-CAM-CAO-HAT + 3159 8 1970 1969 1968 1974 # CAM-CAP-CAM-HAT + 3160 7 1972 1966 1971 1970 # CTT-CAT-CAO-CAM + 3161 6 1971 1970 1969 1975 # CAO-CAM-CAP-HAT + 3162 4 1971 1966 1967 1973 # CAO-CAT-CAO-HAT + 3163 10 1972 1966 1967 1973 # CTT-CAT-CAO-HAT + 3164 10 1972 1966 1971 1977 # CTT-CAT-CAO-HAT + 3165 11 1973 1967 1968 1974 # HAT-CAO-CAM-HAT + 3166 12 1974 1968 1969 1975 # HAT-CAM-CAP-HAT + 3167 12 1976 1970 1969 1975 # HAT-CAM-CAP-HAT + 3168 11 1977 1971 1970 1976 # HAT-CAO-CAM-HAT + 3169 1 1981 1982 1983 1984 # CAT-CAO-CAM-CAP + 3170 2 1981 1982 1983 1989 # CAT-CAO-CAM-HAT + 3171 1 1981 1986 1985 1984 # CAT-CAO-CAM-CAP + 3172 2 1981 1986 1985 1991 # CAT-CAO-CAM-HAT + 3173 3 1982 1981 1986 1985 # CAO-CAT-CAO-CAM + 3174 4 1982 1981 1986 1992 # CAO-CAT-CAO-HAT + 3175 5 1982 1983 1984 1985 # CAO-CAM-CAP-CAM + 3176 6 1982 1983 1984 1990 # CAO-CAM-CAP-HAT + 3177 7 1987 1981 1982 1983 # CTT-CAT-CAO-CAM + 3178 3 1986 1981 1982 1983 # CAO-CAT-CAO-CAM + 3179 5 1986 1985 1984 1983 # CAO-CAM-CAP-CAM + 3180 8 1983 1984 1985 1991 # CAM-CAP-CAM-HAT + 3181 9 1984 1983 1982 1988 # CAP-CAM-CAO-HAT + 3182 9 1984 1985 1986 1992 # CAP-CAM-CAO-HAT + 3183 8 1985 1984 1983 1989 # CAM-CAP-CAM-HAT + 3184 7 1987 1981 1986 1985 # CTT-CAT-CAO-CAM + 3185 6 1986 1985 1984 1990 # CAO-CAM-CAP-HAT + 3186 4 1986 1981 1982 1988 # CAO-CAT-CAO-HAT + 3187 10 1987 1981 1982 1988 # CTT-CAT-CAO-HAT + 3188 10 1987 1981 1986 1992 # CTT-CAT-CAO-HAT + 3189 11 1988 1982 1983 1989 # HAT-CAO-CAM-HAT + 3190 12 1989 1983 1984 1990 # HAT-CAM-CAP-HAT + 3191 12 1991 1985 1984 1990 # HAT-CAM-CAP-HAT + 3192 11 1992 1986 1985 1991 # HAT-CAO-CAM-HAT + 3193 1 1996 1997 1998 1999 # CAT-CAO-CAM-CAP + 3194 2 1996 1997 1998 2004 # CAT-CAO-CAM-HAT + 3195 1 1996 2001 2000 1999 # CAT-CAO-CAM-CAP + 3196 2 1996 2001 2000 2006 # CAT-CAO-CAM-HAT + 3197 3 1997 1996 2001 2000 # CAO-CAT-CAO-CAM + 3198 4 1997 1996 2001 2007 # CAO-CAT-CAO-HAT + 3199 5 1997 1998 1999 2000 # CAO-CAM-CAP-CAM + 3200 6 1997 1998 1999 2005 # CAO-CAM-CAP-HAT + 3201 7 2002 1996 1997 1998 # CTT-CAT-CAO-CAM + 3202 3 2001 1996 1997 1998 # CAO-CAT-CAO-CAM + 3203 5 2001 2000 1999 1998 # CAO-CAM-CAP-CAM + 3204 8 1998 1999 2000 2006 # CAM-CAP-CAM-HAT + 3205 9 1999 1998 1997 2003 # CAP-CAM-CAO-HAT + 3206 9 1999 2000 2001 2007 # CAP-CAM-CAO-HAT + 3207 8 2000 1999 1998 2004 # CAM-CAP-CAM-HAT + 3208 7 2002 1996 2001 2000 # CTT-CAT-CAO-CAM + 3209 6 2001 2000 1999 2005 # CAO-CAM-CAP-HAT + 3210 4 2001 1996 1997 2003 # CAO-CAT-CAO-HAT + 3211 10 2002 1996 1997 2003 # CTT-CAT-CAO-HAT + 3212 10 2002 1996 2001 2007 # CTT-CAT-CAO-HAT + 3213 11 2003 1997 1998 2004 # HAT-CAO-CAM-HAT + 3214 12 2004 1998 1999 2005 # HAT-CAM-CAP-HAT + 3215 12 2006 2000 1999 2005 # HAT-CAM-CAP-HAT + 3216 11 2007 2001 2000 2006 # HAT-CAO-CAM-HAT + 3217 1 2011 2012 2013 2014 # CAT-CAO-CAM-CAP + 3218 2 2011 2012 2013 2019 # CAT-CAO-CAM-HAT + 3219 1 2011 2016 2015 2014 # CAT-CAO-CAM-CAP + 3220 2 2011 2016 2015 2021 # CAT-CAO-CAM-HAT + 3221 3 2012 2011 2016 2015 # CAO-CAT-CAO-CAM + 3222 4 2012 2011 2016 2022 # CAO-CAT-CAO-HAT + 3223 5 2012 2013 2014 2015 # CAO-CAM-CAP-CAM + 3224 6 2012 2013 2014 2020 # CAO-CAM-CAP-HAT + 3225 7 2017 2011 2012 2013 # CTT-CAT-CAO-CAM + 3226 3 2016 2011 2012 2013 # CAO-CAT-CAO-CAM + 3227 5 2016 2015 2014 2013 # CAO-CAM-CAP-CAM + 3228 8 2013 2014 2015 2021 # CAM-CAP-CAM-HAT + 3229 9 2014 2013 2012 2018 # CAP-CAM-CAO-HAT + 3230 9 2014 2015 2016 2022 # CAP-CAM-CAO-HAT + 3231 8 2015 2014 2013 2019 # CAM-CAP-CAM-HAT + 3232 7 2017 2011 2016 2015 # CTT-CAT-CAO-CAM + 3233 6 2016 2015 2014 2020 # CAO-CAM-CAP-HAT + 3234 4 2016 2011 2012 2018 # CAO-CAT-CAO-HAT + 3235 10 2017 2011 2012 2018 # CTT-CAT-CAO-HAT + 3236 10 2017 2011 2016 2022 # CTT-CAT-CAO-HAT + 3237 11 2018 2012 2013 2019 # HAT-CAO-CAM-HAT + 3238 12 2019 2013 2014 2020 # HAT-CAM-CAP-HAT + 3239 12 2021 2015 2014 2020 # HAT-CAM-CAP-HAT + 3240 11 2022 2016 2015 2021 # HAT-CAO-CAM-HAT + 3241 1 2026 2027 2028 2029 # CAT-CAO-CAM-CAP + 3242 2 2026 2027 2028 2034 # CAT-CAO-CAM-HAT + 3243 1 2026 2031 2030 2029 # CAT-CAO-CAM-CAP + 3244 2 2026 2031 2030 2036 # CAT-CAO-CAM-HAT + 3245 3 2027 2026 2031 2030 # CAO-CAT-CAO-CAM + 3246 4 2027 2026 2031 2037 # CAO-CAT-CAO-HAT + 3247 5 2027 2028 2029 2030 # CAO-CAM-CAP-CAM + 3248 6 2027 2028 2029 2035 # CAO-CAM-CAP-HAT + 3249 7 2032 2026 2027 2028 # CTT-CAT-CAO-CAM + 3250 3 2031 2026 2027 2028 # CAO-CAT-CAO-CAM + 3251 5 2031 2030 2029 2028 # CAO-CAM-CAP-CAM + 3252 8 2028 2029 2030 2036 # CAM-CAP-CAM-HAT + 3253 9 2029 2028 2027 2033 # CAP-CAM-CAO-HAT + 3254 9 2029 2030 2031 2037 # CAP-CAM-CAO-HAT + 3255 8 2030 2029 2028 2034 # CAM-CAP-CAM-HAT + 3256 7 2032 2026 2031 2030 # CTT-CAT-CAO-CAM + 3257 6 2031 2030 2029 2035 # CAO-CAM-CAP-HAT + 3258 4 2031 2026 2027 2033 # CAO-CAT-CAO-HAT + 3259 10 2032 2026 2027 2033 # CTT-CAT-CAO-HAT + 3260 10 2032 2026 2031 2037 # CTT-CAT-CAO-HAT + 3261 11 2033 2027 2028 2034 # HAT-CAO-CAM-HAT + 3262 12 2034 2028 2029 2035 # HAT-CAM-CAP-HAT + 3263 12 2036 2030 2029 2035 # HAT-CAM-CAP-HAT + 3264 11 2037 2031 2030 2036 # HAT-CAO-CAM-HAT + 3265 1 2041 2042 2043 2044 # CAT-CAO-CAM-CAP + 3266 2 2041 2042 2043 2049 # CAT-CAO-CAM-HAT + 3267 1 2041 2046 2045 2044 # CAT-CAO-CAM-CAP + 3268 2 2041 2046 2045 2051 # CAT-CAO-CAM-HAT + 3269 3 2042 2041 2046 2045 # CAO-CAT-CAO-CAM + 3270 4 2042 2041 2046 2052 # CAO-CAT-CAO-HAT + 3271 5 2042 2043 2044 2045 # CAO-CAM-CAP-CAM + 3272 6 2042 2043 2044 2050 # CAO-CAM-CAP-HAT + 3273 7 2047 2041 2042 2043 # CTT-CAT-CAO-CAM + 3274 3 2046 2041 2042 2043 # CAO-CAT-CAO-CAM + 3275 5 2046 2045 2044 2043 # CAO-CAM-CAP-CAM + 3276 8 2043 2044 2045 2051 # CAM-CAP-CAM-HAT + 3277 9 2044 2043 2042 2048 # CAP-CAM-CAO-HAT + 3278 9 2044 2045 2046 2052 # CAP-CAM-CAO-HAT + 3279 8 2045 2044 2043 2049 # CAM-CAP-CAM-HAT + 3280 7 2047 2041 2046 2045 # CTT-CAT-CAO-CAM + 3281 6 2046 2045 2044 2050 # CAO-CAM-CAP-HAT + 3282 4 2046 2041 2042 2048 # CAO-CAT-CAO-HAT + 3283 10 2047 2041 2042 2048 # CTT-CAT-CAO-HAT + 3284 10 2047 2041 2046 2052 # CTT-CAT-CAO-HAT + 3285 11 2048 2042 2043 2049 # HAT-CAO-CAM-HAT + 3286 12 2049 2043 2044 2050 # HAT-CAM-CAP-HAT + 3287 12 2051 2045 2044 2050 # HAT-CAM-CAP-HAT + 3288 11 2052 2046 2045 2051 # HAT-CAO-CAM-HAT + 3289 1 2056 2057 2058 2059 # CAT-CAO-CAM-CAP + 3290 2 2056 2057 2058 2064 # CAT-CAO-CAM-HAT + 3291 1 2056 2061 2060 2059 # CAT-CAO-CAM-CAP + 3292 2 2056 2061 2060 2066 # CAT-CAO-CAM-HAT + 3293 3 2057 2056 2061 2060 # CAO-CAT-CAO-CAM + 3294 4 2057 2056 2061 2067 # CAO-CAT-CAO-HAT + 3295 5 2057 2058 2059 2060 # CAO-CAM-CAP-CAM + 3296 6 2057 2058 2059 2065 # CAO-CAM-CAP-HAT + 3297 7 2062 2056 2057 2058 # CTT-CAT-CAO-CAM + 3298 3 2061 2056 2057 2058 # CAO-CAT-CAO-CAM + 3299 5 2061 2060 2059 2058 # CAO-CAM-CAP-CAM + 3300 8 2058 2059 2060 2066 # CAM-CAP-CAM-HAT + 3301 9 2059 2058 2057 2063 # CAP-CAM-CAO-HAT + 3302 9 2059 2060 2061 2067 # CAP-CAM-CAO-HAT + 3303 8 2060 2059 2058 2064 # CAM-CAP-CAM-HAT + 3304 7 2062 2056 2061 2060 # CTT-CAT-CAO-CAM + 3305 6 2061 2060 2059 2065 # CAO-CAM-CAP-HAT + 3306 4 2061 2056 2057 2063 # CAO-CAT-CAO-HAT + 3307 10 2062 2056 2057 2063 # CTT-CAT-CAO-HAT + 3308 10 2062 2056 2061 2067 # CTT-CAT-CAO-HAT + 3309 11 2063 2057 2058 2064 # HAT-CAO-CAM-HAT + 3310 12 2064 2058 2059 2065 # HAT-CAM-CAP-HAT + 3311 12 2066 2060 2059 2065 # HAT-CAM-CAP-HAT + 3312 11 2067 2061 2060 2066 # HAT-CAO-CAM-HAT + 3313 1 2071 2072 2073 2074 # CAT-CAO-CAM-CAP + 3314 2 2071 2072 2073 2079 # CAT-CAO-CAM-HAT + 3315 1 2071 2076 2075 2074 # CAT-CAO-CAM-CAP + 3316 2 2071 2076 2075 2081 # CAT-CAO-CAM-HAT + 3317 3 2072 2071 2076 2075 # CAO-CAT-CAO-CAM + 3318 4 2072 2071 2076 2082 # CAO-CAT-CAO-HAT + 3319 5 2072 2073 2074 2075 # CAO-CAM-CAP-CAM + 3320 6 2072 2073 2074 2080 # CAO-CAM-CAP-HAT + 3321 7 2077 2071 2072 2073 # CTT-CAT-CAO-CAM + 3322 3 2076 2071 2072 2073 # CAO-CAT-CAO-CAM + 3323 5 2076 2075 2074 2073 # CAO-CAM-CAP-CAM + 3324 8 2073 2074 2075 2081 # CAM-CAP-CAM-HAT + 3325 9 2074 2073 2072 2078 # CAP-CAM-CAO-HAT + 3326 9 2074 2075 2076 2082 # CAP-CAM-CAO-HAT + 3327 8 2075 2074 2073 2079 # CAM-CAP-CAM-HAT + 3328 7 2077 2071 2076 2075 # CTT-CAT-CAO-CAM + 3329 6 2076 2075 2074 2080 # CAO-CAM-CAP-HAT + 3330 4 2076 2071 2072 2078 # CAO-CAT-CAO-HAT + 3331 10 2077 2071 2072 2078 # CTT-CAT-CAO-HAT + 3332 10 2077 2071 2076 2082 # CTT-CAT-CAO-HAT + 3333 11 2078 2072 2073 2079 # HAT-CAO-CAM-HAT + 3334 12 2079 2073 2074 2080 # HAT-CAM-CAP-HAT + 3335 12 2081 2075 2074 2080 # HAT-CAM-CAP-HAT + 3336 11 2082 2076 2075 2081 # HAT-CAO-CAM-HAT + 3337 1 2086 2087 2088 2089 # CAT-CAO-CAM-CAP + 3338 2 2086 2087 2088 2094 # CAT-CAO-CAM-HAT + 3339 1 2086 2091 2090 2089 # CAT-CAO-CAM-CAP + 3340 2 2086 2091 2090 2096 # CAT-CAO-CAM-HAT + 3341 3 2087 2086 2091 2090 # CAO-CAT-CAO-CAM + 3342 4 2087 2086 2091 2097 # CAO-CAT-CAO-HAT + 3343 5 2087 2088 2089 2090 # CAO-CAM-CAP-CAM + 3344 6 2087 2088 2089 2095 # CAO-CAM-CAP-HAT + 3345 7 2092 2086 2087 2088 # CTT-CAT-CAO-CAM + 3346 3 2091 2086 2087 2088 # CAO-CAT-CAO-CAM + 3347 5 2091 2090 2089 2088 # CAO-CAM-CAP-CAM + 3348 8 2088 2089 2090 2096 # CAM-CAP-CAM-HAT + 3349 9 2089 2088 2087 2093 # CAP-CAM-CAO-HAT + 3350 9 2089 2090 2091 2097 # CAP-CAM-CAO-HAT + 3351 8 2090 2089 2088 2094 # CAM-CAP-CAM-HAT + 3352 7 2092 2086 2091 2090 # CTT-CAT-CAO-CAM + 3353 6 2091 2090 2089 2095 # CAO-CAM-CAP-HAT + 3354 4 2091 2086 2087 2093 # CAO-CAT-CAO-HAT + 3355 10 2092 2086 2087 2093 # CTT-CAT-CAO-HAT + 3356 10 2092 2086 2091 2097 # CTT-CAT-CAO-HAT + 3357 11 2093 2087 2088 2094 # HAT-CAO-CAM-HAT + 3358 12 2094 2088 2089 2095 # HAT-CAM-CAP-HAT + 3359 12 2096 2090 2089 2095 # HAT-CAM-CAP-HAT + 3360 11 2097 2091 2090 2096 # HAT-CAO-CAM-HAT + 3361 1 2101 2102 2103 2104 # CAT-CAO-CAM-CAP + 3362 2 2101 2102 2103 2109 # CAT-CAO-CAM-HAT + 3363 1 2101 2106 2105 2104 # CAT-CAO-CAM-CAP + 3364 2 2101 2106 2105 2111 # CAT-CAO-CAM-HAT + 3365 3 2102 2101 2106 2105 # CAO-CAT-CAO-CAM + 3366 4 2102 2101 2106 2112 # CAO-CAT-CAO-HAT + 3367 5 2102 2103 2104 2105 # CAO-CAM-CAP-CAM + 3368 6 2102 2103 2104 2110 # CAO-CAM-CAP-HAT + 3369 7 2107 2101 2102 2103 # CTT-CAT-CAO-CAM + 3370 3 2106 2101 2102 2103 # CAO-CAT-CAO-CAM + 3371 5 2106 2105 2104 2103 # CAO-CAM-CAP-CAM + 3372 8 2103 2104 2105 2111 # CAM-CAP-CAM-HAT + 3373 9 2104 2103 2102 2108 # CAP-CAM-CAO-HAT + 3374 9 2104 2105 2106 2112 # CAP-CAM-CAO-HAT + 3375 8 2105 2104 2103 2109 # CAM-CAP-CAM-HAT + 3376 7 2107 2101 2106 2105 # CTT-CAT-CAO-CAM + 3377 6 2106 2105 2104 2110 # CAO-CAM-CAP-HAT + 3378 4 2106 2101 2102 2108 # CAO-CAT-CAO-HAT + 3379 10 2107 2101 2102 2108 # CTT-CAT-CAO-HAT + 3380 10 2107 2101 2106 2112 # CTT-CAT-CAO-HAT + 3381 11 2108 2102 2103 2109 # HAT-CAO-CAM-HAT + 3382 12 2109 2103 2104 2110 # HAT-CAM-CAP-HAT + 3383 12 2111 2105 2104 2110 # HAT-CAM-CAP-HAT + 3384 11 2112 2106 2105 2111 # HAT-CAO-CAM-HAT + 3385 1 2116 2117 2118 2119 # CAT-CAO-CAM-CAP + 3386 2 2116 2117 2118 2124 # CAT-CAO-CAM-HAT + 3387 1 2116 2121 2120 2119 # CAT-CAO-CAM-CAP + 3388 2 2116 2121 2120 2126 # CAT-CAO-CAM-HAT + 3389 3 2117 2116 2121 2120 # CAO-CAT-CAO-CAM + 3390 4 2117 2116 2121 2127 # CAO-CAT-CAO-HAT + 3391 5 2117 2118 2119 2120 # CAO-CAM-CAP-CAM + 3392 6 2117 2118 2119 2125 # CAO-CAM-CAP-HAT + 3393 7 2122 2116 2117 2118 # CTT-CAT-CAO-CAM + 3394 3 2121 2116 2117 2118 # CAO-CAT-CAO-CAM + 3395 5 2121 2120 2119 2118 # CAO-CAM-CAP-CAM + 3396 8 2118 2119 2120 2126 # CAM-CAP-CAM-HAT + 3397 9 2119 2118 2117 2123 # CAP-CAM-CAO-HAT + 3398 9 2119 2120 2121 2127 # CAP-CAM-CAO-HAT + 3399 8 2120 2119 2118 2124 # CAM-CAP-CAM-HAT + 3400 7 2122 2116 2121 2120 # CTT-CAT-CAO-CAM + 3401 6 2121 2120 2119 2125 # CAO-CAM-CAP-HAT + 3402 4 2121 2116 2117 2123 # CAO-CAT-CAO-HAT + 3403 10 2122 2116 2117 2123 # CTT-CAT-CAO-HAT + 3404 10 2122 2116 2121 2127 # CTT-CAT-CAO-HAT + 3405 11 2123 2117 2118 2124 # HAT-CAO-CAM-HAT + 3406 12 2124 2118 2119 2125 # HAT-CAM-CAP-HAT + 3407 12 2126 2120 2119 2125 # HAT-CAM-CAP-HAT + 3408 11 2127 2121 2120 2126 # HAT-CAO-CAM-HAT + 3409 1 2131 2132 2133 2134 # CAT-CAO-CAM-CAP + 3410 2 2131 2132 2133 2139 # CAT-CAO-CAM-HAT + 3411 1 2131 2136 2135 2134 # CAT-CAO-CAM-CAP + 3412 2 2131 2136 2135 2141 # CAT-CAO-CAM-HAT + 3413 3 2132 2131 2136 2135 # CAO-CAT-CAO-CAM + 3414 4 2132 2131 2136 2142 # CAO-CAT-CAO-HAT + 3415 5 2132 2133 2134 2135 # CAO-CAM-CAP-CAM + 3416 6 2132 2133 2134 2140 # CAO-CAM-CAP-HAT + 3417 7 2137 2131 2132 2133 # CTT-CAT-CAO-CAM + 3418 3 2136 2131 2132 2133 # CAO-CAT-CAO-CAM + 3419 5 2136 2135 2134 2133 # CAO-CAM-CAP-CAM + 3420 8 2133 2134 2135 2141 # CAM-CAP-CAM-HAT + 3421 9 2134 2133 2132 2138 # CAP-CAM-CAO-HAT + 3422 9 2134 2135 2136 2142 # CAP-CAM-CAO-HAT + 3423 8 2135 2134 2133 2139 # CAM-CAP-CAM-HAT + 3424 7 2137 2131 2136 2135 # CTT-CAT-CAO-CAM + 3425 6 2136 2135 2134 2140 # CAO-CAM-CAP-HAT + 3426 4 2136 2131 2132 2138 # CAO-CAT-CAO-HAT + 3427 10 2137 2131 2132 2138 # CTT-CAT-CAO-HAT + 3428 10 2137 2131 2136 2142 # CTT-CAT-CAO-HAT + 3429 11 2138 2132 2133 2139 # HAT-CAO-CAM-HAT + 3430 12 2139 2133 2134 2140 # HAT-CAM-CAP-HAT + 3431 12 2141 2135 2134 2140 # HAT-CAM-CAP-HAT + 3432 11 2142 2136 2135 2141 # HAT-CAO-CAM-HAT + 3433 1 2146 2147 2148 2149 # CAT-CAO-CAM-CAP + 3434 2 2146 2147 2148 2154 # CAT-CAO-CAM-HAT + 3435 1 2146 2151 2150 2149 # CAT-CAO-CAM-CAP + 3436 2 2146 2151 2150 2156 # CAT-CAO-CAM-HAT + 3437 3 2147 2146 2151 2150 # CAO-CAT-CAO-CAM + 3438 4 2147 2146 2151 2157 # CAO-CAT-CAO-HAT + 3439 5 2147 2148 2149 2150 # CAO-CAM-CAP-CAM + 3440 6 2147 2148 2149 2155 # CAO-CAM-CAP-HAT + 3441 7 2152 2146 2147 2148 # CTT-CAT-CAO-CAM + 3442 3 2151 2146 2147 2148 # CAO-CAT-CAO-CAM + 3443 5 2151 2150 2149 2148 # CAO-CAM-CAP-CAM + 3444 8 2148 2149 2150 2156 # CAM-CAP-CAM-HAT + 3445 9 2149 2148 2147 2153 # CAP-CAM-CAO-HAT + 3446 9 2149 2150 2151 2157 # CAP-CAM-CAO-HAT + 3447 8 2150 2149 2148 2154 # CAM-CAP-CAM-HAT + 3448 7 2152 2146 2151 2150 # CTT-CAT-CAO-CAM + 3449 6 2151 2150 2149 2155 # CAO-CAM-CAP-HAT + 3450 4 2151 2146 2147 2153 # CAO-CAT-CAO-HAT + 3451 10 2152 2146 2147 2153 # CTT-CAT-CAO-HAT + 3452 10 2152 2146 2151 2157 # CTT-CAT-CAO-HAT + 3453 11 2153 2147 2148 2154 # HAT-CAO-CAM-HAT + 3454 12 2154 2148 2149 2155 # HAT-CAM-CAP-HAT + 3455 12 2156 2150 2149 2155 # HAT-CAM-CAP-HAT + 3456 11 2157 2151 2150 2156 # HAT-CAO-CAM-HAT + 3457 1 2161 2162 2163 2164 # CAT-CAO-CAM-CAP + 3458 2 2161 2162 2163 2169 # CAT-CAO-CAM-HAT + 3459 1 2161 2166 2165 2164 # CAT-CAO-CAM-CAP + 3460 2 2161 2166 2165 2171 # CAT-CAO-CAM-HAT + 3461 3 2162 2161 2166 2165 # CAO-CAT-CAO-CAM + 3462 4 2162 2161 2166 2172 # CAO-CAT-CAO-HAT + 3463 5 2162 2163 2164 2165 # CAO-CAM-CAP-CAM + 3464 6 2162 2163 2164 2170 # CAO-CAM-CAP-HAT + 3465 7 2167 2161 2162 2163 # CTT-CAT-CAO-CAM + 3466 3 2166 2161 2162 2163 # CAO-CAT-CAO-CAM + 3467 5 2166 2165 2164 2163 # CAO-CAM-CAP-CAM + 3468 8 2163 2164 2165 2171 # CAM-CAP-CAM-HAT + 3469 9 2164 2163 2162 2168 # CAP-CAM-CAO-HAT + 3470 9 2164 2165 2166 2172 # CAP-CAM-CAO-HAT + 3471 8 2165 2164 2163 2169 # CAM-CAP-CAM-HAT + 3472 7 2167 2161 2166 2165 # CTT-CAT-CAO-CAM + 3473 6 2166 2165 2164 2170 # CAO-CAM-CAP-HAT + 3474 4 2166 2161 2162 2168 # CAO-CAT-CAO-HAT + 3475 10 2167 2161 2162 2168 # CTT-CAT-CAO-HAT + 3476 10 2167 2161 2166 2172 # CTT-CAT-CAO-HAT + 3477 11 2168 2162 2163 2169 # HAT-CAO-CAM-HAT + 3478 12 2169 2163 2164 2170 # HAT-CAM-CAP-HAT + 3479 12 2171 2165 2164 2170 # HAT-CAM-CAP-HAT + 3480 11 2172 2166 2165 2171 # HAT-CAO-CAM-HAT + 3481 1 2176 2177 2178 2179 # CAT-CAO-CAM-CAP + 3482 2 2176 2177 2178 2184 # CAT-CAO-CAM-HAT + 3483 1 2176 2181 2180 2179 # CAT-CAO-CAM-CAP + 3484 2 2176 2181 2180 2186 # CAT-CAO-CAM-HAT + 3485 3 2177 2176 2181 2180 # CAO-CAT-CAO-CAM + 3486 4 2177 2176 2181 2187 # CAO-CAT-CAO-HAT + 3487 5 2177 2178 2179 2180 # CAO-CAM-CAP-CAM + 3488 6 2177 2178 2179 2185 # CAO-CAM-CAP-HAT + 3489 7 2182 2176 2177 2178 # CTT-CAT-CAO-CAM + 3490 3 2181 2176 2177 2178 # CAO-CAT-CAO-CAM + 3491 5 2181 2180 2179 2178 # CAO-CAM-CAP-CAM + 3492 8 2178 2179 2180 2186 # CAM-CAP-CAM-HAT + 3493 9 2179 2178 2177 2183 # CAP-CAM-CAO-HAT + 3494 9 2179 2180 2181 2187 # CAP-CAM-CAO-HAT + 3495 8 2180 2179 2178 2184 # CAM-CAP-CAM-HAT + 3496 7 2182 2176 2181 2180 # CTT-CAT-CAO-CAM + 3497 6 2181 2180 2179 2185 # CAO-CAM-CAP-HAT + 3498 4 2181 2176 2177 2183 # CAO-CAT-CAO-HAT + 3499 10 2182 2176 2177 2183 # CTT-CAT-CAO-HAT + 3500 10 2182 2176 2181 2187 # CTT-CAT-CAO-HAT + 3501 11 2183 2177 2178 2184 # HAT-CAO-CAM-HAT + 3502 12 2184 2178 2179 2185 # HAT-CAM-CAP-HAT + 3503 12 2186 2180 2179 2185 # HAT-CAM-CAP-HAT + 3504 11 2187 2181 2180 2186 # HAT-CAO-CAM-HAT + 3505 1 2191 2192 2193 2194 # CAT-CAO-CAM-CAP + 3506 2 2191 2192 2193 2199 # CAT-CAO-CAM-HAT + 3507 1 2191 2196 2195 2194 # CAT-CAO-CAM-CAP + 3508 2 2191 2196 2195 2201 # CAT-CAO-CAM-HAT + 3509 3 2192 2191 2196 2195 # CAO-CAT-CAO-CAM + 3510 4 2192 2191 2196 2202 # CAO-CAT-CAO-HAT + 3511 5 2192 2193 2194 2195 # CAO-CAM-CAP-CAM + 3512 6 2192 2193 2194 2200 # CAO-CAM-CAP-HAT + 3513 7 2197 2191 2192 2193 # CTT-CAT-CAO-CAM + 3514 3 2196 2191 2192 2193 # CAO-CAT-CAO-CAM + 3515 5 2196 2195 2194 2193 # CAO-CAM-CAP-CAM + 3516 8 2193 2194 2195 2201 # CAM-CAP-CAM-HAT + 3517 9 2194 2193 2192 2198 # CAP-CAM-CAO-HAT + 3518 9 2194 2195 2196 2202 # CAP-CAM-CAO-HAT + 3519 8 2195 2194 2193 2199 # CAM-CAP-CAM-HAT + 3520 7 2197 2191 2196 2195 # CTT-CAT-CAO-CAM + 3521 6 2196 2195 2194 2200 # CAO-CAM-CAP-HAT + 3522 4 2196 2191 2192 2198 # CAO-CAT-CAO-HAT + 3523 10 2197 2191 2192 2198 # CTT-CAT-CAO-HAT + 3524 10 2197 2191 2196 2202 # CTT-CAT-CAO-HAT + 3525 11 2198 2192 2193 2199 # HAT-CAO-CAM-HAT + 3526 12 2199 2193 2194 2200 # HAT-CAM-CAP-HAT + 3527 12 2201 2195 2194 2200 # HAT-CAM-CAP-HAT + 3528 11 2202 2196 2195 2201 # HAT-CAO-CAM-HAT + 3529 1 2206 2207 2208 2209 # CAT-CAO-CAM-CAP + 3530 2 2206 2207 2208 2214 # CAT-CAO-CAM-HAT + 3531 1 2206 2211 2210 2209 # CAT-CAO-CAM-CAP + 3532 2 2206 2211 2210 2216 # CAT-CAO-CAM-HAT + 3533 3 2207 2206 2211 2210 # CAO-CAT-CAO-CAM + 3534 4 2207 2206 2211 2217 # CAO-CAT-CAO-HAT + 3535 5 2207 2208 2209 2210 # CAO-CAM-CAP-CAM + 3536 6 2207 2208 2209 2215 # CAO-CAM-CAP-HAT + 3537 7 2212 2206 2207 2208 # CTT-CAT-CAO-CAM + 3538 3 2211 2206 2207 2208 # CAO-CAT-CAO-CAM + 3539 5 2211 2210 2209 2208 # CAO-CAM-CAP-CAM + 3540 8 2208 2209 2210 2216 # CAM-CAP-CAM-HAT + 3541 9 2209 2208 2207 2213 # CAP-CAM-CAO-HAT + 3542 9 2209 2210 2211 2217 # CAP-CAM-CAO-HAT + 3543 8 2210 2209 2208 2214 # CAM-CAP-CAM-HAT + 3544 7 2212 2206 2211 2210 # CTT-CAT-CAO-CAM + 3545 6 2211 2210 2209 2215 # CAO-CAM-CAP-HAT + 3546 4 2211 2206 2207 2213 # CAO-CAT-CAO-HAT + 3547 10 2212 2206 2207 2213 # CTT-CAT-CAO-HAT + 3548 10 2212 2206 2211 2217 # CTT-CAT-CAO-HAT + 3549 11 2213 2207 2208 2214 # HAT-CAO-CAM-HAT + 3550 12 2214 2208 2209 2215 # HAT-CAM-CAP-HAT + 3551 12 2216 2210 2209 2215 # HAT-CAM-CAP-HAT + 3552 11 2217 2211 2210 2216 # HAT-CAO-CAM-HAT + 3553 1 2221 2222 2223 2224 # CAT-CAO-CAM-CAP + 3554 2 2221 2222 2223 2229 # CAT-CAO-CAM-HAT + 3555 1 2221 2226 2225 2224 # CAT-CAO-CAM-CAP + 3556 2 2221 2226 2225 2231 # CAT-CAO-CAM-HAT + 3557 3 2222 2221 2226 2225 # CAO-CAT-CAO-CAM + 3558 4 2222 2221 2226 2232 # CAO-CAT-CAO-HAT + 3559 5 2222 2223 2224 2225 # CAO-CAM-CAP-CAM + 3560 6 2222 2223 2224 2230 # CAO-CAM-CAP-HAT + 3561 7 2227 2221 2222 2223 # CTT-CAT-CAO-CAM + 3562 3 2226 2221 2222 2223 # CAO-CAT-CAO-CAM + 3563 5 2226 2225 2224 2223 # CAO-CAM-CAP-CAM + 3564 8 2223 2224 2225 2231 # CAM-CAP-CAM-HAT + 3565 9 2224 2223 2222 2228 # CAP-CAM-CAO-HAT + 3566 9 2224 2225 2226 2232 # CAP-CAM-CAO-HAT + 3567 8 2225 2224 2223 2229 # CAM-CAP-CAM-HAT + 3568 7 2227 2221 2226 2225 # CTT-CAT-CAO-CAM + 3569 6 2226 2225 2224 2230 # CAO-CAM-CAP-HAT + 3570 4 2226 2221 2222 2228 # CAO-CAT-CAO-HAT + 3571 10 2227 2221 2222 2228 # CTT-CAT-CAO-HAT + 3572 10 2227 2221 2226 2232 # CTT-CAT-CAO-HAT + 3573 11 2228 2222 2223 2229 # HAT-CAO-CAM-HAT + 3574 12 2229 2223 2224 2230 # HAT-CAM-CAP-HAT + 3575 12 2231 2225 2224 2230 # HAT-CAM-CAP-HAT + 3576 11 2232 2226 2225 2231 # HAT-CAO-CAM-HAT + 3577 1 2236 2237 2238 2239 # CAT-CAO-CAM-CAP + 3578 2 2236 2237 2238 2244 # CAT-CAO-CAM-HAT + 3579 1 2236 2241 2240 2239 # CAT-CAO-CAM-CAP + 3580 2 2236 2241 2240 2246 # CAT-CAO-CAM-HAT + 3581 3 2237 2236 2241 2240 # CAO-CAT-CAO-CAM + 3582 4 2237 2236 2241 2247 # CAO-CAT-CAO-HAT + 3583 5 2237 2238 2239 2240 # CAO-CAM-CAP-CAM + 3584 6 2237 2238 2239 2245 # CAO-CAM-CAP-HAT + 3585 7 2242 2236 2237 2238 # CTT-CAT-CAO-CAM + 3586 3 2241 2236 2237 2238 # CAO-CAT-CAO-CAM + 3587 5 2241 2240 2239 2238 # CAO-CAM-CAP-CAM + 3588 8 2238 2239 2240 2246 # CAM-CAP-CAM-HAT + 3589 9 2239 2238 2237 2243 # CAP-CAM-CAO-HAT + 3590 9 2239 2240 2241 2247 # CAP-CAM-CAO-HAT + 3591 8 2240 2239 2238 2244 # CAM-CAP-CAM-HAT + 3592 7 2242 2236 2241 2240 # CTT-CAT-CAO-CAM + 3593 6 2241 2240 2239 2245 # CAO-CAM-CAP-HAT + 3594 4 2241 2236 2237 2243 # CAO-CAT-CAO-HAT + 3595 10 2242 2236 2237 2243 # CTT-CAT-CAO-HAT + 3596 10 2242 2236 2241 2247 # CTT-CAT-CAO-HAT + 3597 11 2243 2237 2238 2244 # HAT-CAO-CAM-HAT + 3598 12 2244 2238 2239 2245 # HAT-CAM-CAP-HAT + 3599 12 2246 2240 2239 2245 # HAT-CAM-CAP-HAT + 3600 11 2247 2241 2240 2246 # HAT-CAO-CAM-HAT + 3601 1 2251 2252 2253 2254 # CAT-CAO-CAM-CAP + 3602 2 2251 2252 2253 2259 # CAT-CAO-CAM-HAT + 3603 1 2251 2256 2255 2254 # CAT-CAO-CAM-CAP + 3604 2 2251 2256 2255 2261 # CAT-CAO-CAM-HAT + 3605 3 2252 2251 2256 2255 # CAO-CAT-CAO-CAM + 3606 4 2252 2251 2256 2262 # CAO-CAT-CAO-HAT + 3607 5 2252 2253 2254 2255 # CAO-CAM-CAP-CAM + 3608 6 2252 2253 2254 2260 # CAO-CAM-CAP-HAT + 3609 7 2257 2251 2252 2253 # CTT-CAT-CAO-CAM + 3610 3 2256 2251 2252 2253 # CAO-CAT-CAO-CAM + 3611 5 2256 2255 2254 2253 # CAO-CAM-CAP-CAM + 3612 8 2253 2254 2255 2261 # CAM-CAP-CAM-HAT + 3613 9 2254 2253 2252 2258 # CAP-CAM-CAO-HAT + 3614 9 2254 2255 2256 2262 # CAP-CAM-CAO-HAT + 3615 8 2255 2254 2253 2259 # CAM-CAP-CAM-HAT + 3616 7 2257 2251 2256 2255 # CTT-CAT-CAO-CAM + 3617 6 2256 2255 2254 2260 # CAO-CAM-CAP-HAT + 3618 4 2256 2251 2252 2258 # CAO-CAT-CAO-HAT + 3619 10 2257 2251 2252 2258 # CTT-CAT-CAO-HAT + 3620 10 2257 2251 2256 2262 # CTT-CAT-CAO-HAT + 3621 11 2258 2252 2253 2259 # HAT-CAO-CAM-HAT + 3622 12 2259 2253 2254 2260 # HAT-CAM-CAP-HAT + 3623 12 2261 2255 2254 2260 # HAT-CAM-CAP-HAT + 3624 11 2262 2256 2255 2261 # HAT-CAO-CAM-HAT + 3625 1 2266 2267 2268 2269 # CAT-CAO-CAM-CAP + 3626 2 2266 2267 2268 2274 # CAT-CAO-CAM-HAT + 3627 1 2266 2271 2270 2269 # CAT-CAO-CAM-CAP + 3628 2 2266 2271 2270 2276 # CAT-CAO-CAM-HAT + 3629 3 2267 2266 2271 2270 # CAO-CAT-CAO-CAM + 3630 4 2267 2266 2271 2277 # CAO-CAT-CAO-HAT + 3631 5 2267 2268 2269 2270 # CAO-CAM-CAP-CAM + 3632 6 2267 2268 2269 2275 # CAO-CAM-CAP-HAT + 3633 7 2272 2266 2267 2268 # CTT-CAT-CAO-CAM + 3634 3 2271 2266 2267 2268 # CAO-CAT-CAO-CAM + 3635 5 2271 2270 2269 2268 # CAO-CAM-CAP-CAM + 3636 8 2268 2269 2270 2276 # CAM-CAP-CAM-HAT + 3637 9 2269 2268 2267 2273 # CAP-CAM-CAO-HAT + 3638 9 2269 2270 2271 2277 # CAP-CAM-CAO-HAT + 3639 8 2270 2269 2268 2274 # CAM-CAP-CAM-HAT + 3640 7 2272 2266 2271 2270 # CTT-CAT-CAO-CAM + 3641 6 2271 2270 2269 2275 # CAO-CAM-CAP-HAT + 3642 4 2271 2266 2267 2273 # CAO-CAT-CAO-HAT + 3643 10 2272 2266 2267 2273 # CTT-CAT-CAO-HAT + 3644 10 2272 2266 2271 2277 # CTT-CAT-CAO-HAT + 3645 11 2273 2267 2268 2274 # HAT-CAO-CAM-HAT + 3646 12 2274 2268 2269 2275 # HAT-CAM-CAP-HAT + 3647 12 2276 2270 2269 2275 # HAT-CAM-CAP-HAT + 3648 11 2277 2271 2270 2276 # HAT-CAO-CAM-HAT + 3649 1 2281 2282 2283 2284 # CAT-CAO-CAM-CAP + 3650 2 2281 2282 2283 2289 # CAT-CAO-CAM-HAT + 3651 1 2281 2286 2285 2284 # CAT-CAO-CAM-CAP + 3652 2 2281 2286 2285 2291 # CAT-CAO-CAM-HAT + 3653 3 2282 2281 2286 2285 # CAO-CAT-CAO-CAM + 3654 4 2282 2281 2286 2292 # CAO-CAT-CAO-HAT + 3655 5 2282 2283 2284 2285 # CAO-CAM-CAP-CAM + 3656 6 2282 2283 2284 2290 # CAO-CAM-CAP-HAT + 3657 7 2287 2281 2282 2283 # CTT-CAT-CAO-CAM + 3658 3 2286 2281 2282 2283 # CAO-CAT-CAO-CAM + 3659 5 2286 2285 2284 2283 # CAO-CAM-CAP-CAM + 3660 8 2283 2284 2285 2291 # CAM-CAP-CAM-HAT + 3661 9 2284 2283 2282 2288 # CAP-CAM-CAO-HAT + 3662 9 2284 2285 2286 2292 # CAP-CAM-CAO-HAT + 3663 8 2285 2284 2283 2289 # CAM-CAP-CAM-HAT + 3664 7 2287 2281 2286 2285 # CTT-CAT-CAO-CAM + 3665 6 2286 2285 2284 2290 # CAO-CAM-CAP-HAT + 3666 4 2286 2281 2282 2288 # CAO-CAT-CAO-HAT + 3667 10 2287 2281 2282 2288 # CTT-CAT-CAO-HAT + 3668 10 2287 2281 2286 2292 # CTT-CAT-CAO-HAT + 3669 11 2288 2282 2283 2289 # HAT-CAO-CAM-HAT + 3670 12 2289 2283 2284 2290 # HAT-CAM-CAP-HAT + 3671 12 2291 2285 2284 2290 # HAT-CAM-CAP-HAT + 3672 11 2292 2286 2285 2291 # HAT-CAO-CAM-HAT + 3673 1 2296 2297 2298 2299 # CAT-CAO-CAM-CAP + 3674 2 2296 2297 2298 2304 # CAT-CAO-CAM-HAT + 3675 1 2296 2301 2300 2299 # CAT-CAO-CAM-CAP + 3676 2 2296 2301 2300 2306 # CAT-CAO-CAM-HAT + 3677 3 2297 2296 2301 2300 # CAO-CAT-CAO-CAM + 3678 4 2297 2296 2301 2307 # CAO-CAT-CAO-HAT + 3679 5 2297 2298 2299 2300 # CAO-CAM-CAP-CAM + 3680 6 2297 2298 2299 2305 # CAO-CAM-CAP-HAT + 3681 7 2302 2296 2297 2298 # CTT-CAT-CAO-CAM + 3682 3 2301 2296 2297 2298 # CAO-CAT-CAO-CAM + 3683 5 2301 2300 2299 2298 # CAO-CAM-CAP-CAM + 3684 8 2298 2299 2300 2306 # CAM-CAP-CAM-HAT + 3685 9 2299 2298 2297 2303 # CAP-CAM-CAO-HAT + 3686 9 2299 2300 2301 2307 # CAP-CAM-CAO-HAT + 3687 8 2300 2299 2298 2304 # CAM-CAP-CAM-HAT + 3688 7 2302 2296 2301 2300 # CTT-CAT-CAO-CAM + 3689 6 2301 2300 2299 2305 # CAO-CAM-CAP-HAT + 3690 4 2301 2296 2297 2303 # CAO-CAT-CAO-HAT + 3691 10 2302 2296 2297 2303 # CTT-CAT-CAO-HAT + 3692 10 2302 2296 2301 2307 # CTT-CAT-CAO-HAT + 3693 11 2303 2297 2298 2304 # HAT-CAO-CAM-HAT + 3694 12 2304 2298 2299 2305 # HAT-CAM-CAP-HAT + 3695 12 2306 2300 2299 2305 # HAT-CAM-CAP-HAT + 3696 11 2307 2301 2300 2306 # HAT-CAO-CAM-HAT + 3697 1 2311 2312 2313 2314 # CAT-CAO-CAM-CAP + 3698 2 2311 2312 2313 2319 # CAT-CAO-CAM-HAT + 3699 1 2311 2316 2315 2314 # CAT-CAO-CAM-CAP + 3700 2 2311 2316 2315 2321 # CAT-CAO-CAM-HAT + 3701 3 2312 2311 2316 2315 # CAO-CAT-CAO-CAM + 3702 4 2312 2311 2316 2322 # CAO-CAT-CAO-HAT + 3703 5 2312 2313 2314 2315 # CAO-CAM-CAP-CAM + 3704 6 2312 2313 2314 2320 # CAO-CAM-CAP-HAT + 3705 7 2317 2311 2312 2313 # CTT-CAT-CAO-CAM + 3706 3 2316 2311 2312 2313 # CAO-CAT-CAO-CAM + 3707 5 2316 2315 2314 2313 # CAO-CAM-CAP-CAM + 3708 8 2313 2314 2315 2321 # CAM-CAP-CAM-HAT + 3709 9 2314 2313 2312 2318 # CAP-CAM-CAO-HAT + 3710 9 2314 2315 2316 2322 # CAP-CAM-CAO-HAT + 3711 8 2315 2314 2313 2319 # CAM-CAP-CAM-HAT + 3712 7 2317 2311 2316 2315 # CTT-CAT-CAO-CAM + 3713 6 2316 2315 2314 2320 # CAO-CAM-CAP-HAT + 3714 4 2316 2311 2312 2318 # CAO-CAT-CAO-HAT + 3715 10 2317 2311 2312 2318 # CTT-CAT-CAO-HAT + 3716 10 2317 2311 2316 2322 # CTT-CAT-CAO-HAT + 3717 11 2318 2312 2313 2319 # HAT-CAO-CAM-HAT + 3718 12 2319 2313 2314 2320 # HAT-CAM-CAP-HAT + 3719 12 2321 2315 2314 2320 # HAT-CAM-CAP-HAT + 3720 11 2322 2316 2315 2321 # HAT-CAO-CAM-HAT + 3721 1 2326 2327 2328 2329 # CAT-CAO-CAM-CAP + 3722 2 2326 2327 2328 2334 # CAT-CAO-CAM-HAT + 3723 1 2326 2331 2330 2329 # CAT-CAO-CAM-CAP + 3724 2 2326 2331 2330 2336 # CAT-CAO-CAM-HAT + 3725 3 2327 2326 2331 2330 # CAO-CAT-CAO-CAM + 3726 4 2327 2326 2331 2337 # CAO-CAT-CAO-HAT + 3727 5 2327 2328 2329 2330 # CAO-CAM-CAP-CAM + 3728 6 2327 2328 2329 2335 # CAO-CAM-CAP-HAT + 3729 7 2332 2326 2327 2328 # CTT-CAT-CAO-CAM + 3730 3 2331 2326 2327 2328 # CAO-CAT-CAO-CAM + 3731 5 2331 2330 2329 2328 # CAO-CAM-CAP-CAM + 3732 8 2328 2329 2330 2336 # CAM-CAP-CAM-HAT + 3733 9 2329 2328 2327 2333 # CAP-CAM-CAO-HAT + 3734 9 2329 2330 2331 2337 # CAP-CAM-CAO-HAT + 3735 8 2330 2329 2328 2334 # CAM-CAP-CAM-HAT + 3736 7 2332 2326 2331 2330 # CTT-CAT-CAO-CAM + 3737 6 2331 2330 2329 2335 # CAO-CAM-CAP-HAT + 3738 4 2331 2326 2327 2333 # CAO-CAT-CAO-HAT + 3739 10 2332 2326 2327 2333 # CTT-CAT-CAO-HAT + 3740 10 2332 2326 2331 2337 # CTT-CAT-CAO-HAT + 3741 11 2333 2327 2328 2334 # HAT-CAO-CAM-HAT + 3742 12 2334 2328 2329 2335 # HAT-CAM-CAP-HAT + 3743 12 2336 2330 2329 2335 # HAT-CAM-CAP-HAT + 3744 11 2337 2331 2330 2336 # HAT-CAO-CAM-HAT + 3745 1 2341 2342 2343 2344 # CAT-CAO-CAM-CAP + 3746 2 2341 2342 2343 2349 # CAT-CAO-CAM-HAT + 3747 1 2341 2346 2345 2344 # CAT-CAO-CAM-CAP + 3748 2 2341 2346 2345 2351 # CAT-CAO-CAM-HAT + 3749 3 2342 2341 2346 2345 # CAO-CAT-CAO-CAM + 3750 4 2342 2341 2346 2352 # CAO-CAT-CAO-HAT + 3751 5 2342 2343 2344 2345 # CAO-CAM-CAP-CAM + 3752 6 2342 2343 2344 2350 # CAO-CAM-CAP-HAT + 3753 7 2347 2341 2342 2343 # CTT-CAT-CAO-CAM + 3754 3 2346 2341 2342 2343 # CAO-CAT-CAO-CAM + 3755 5 2346 2345 2344 2343 # CAO-CAM-CAP-CAM + 3756 8 2343 2344 2345 2351 # CAM-CAP-CAM-HAT + 3757 9 2344 2343 2342 2348 # CAP-CAM-CAO-HAT + 3758 9 2344 2345 2346 2352 # CAP-CAM-CAO-HAT + 3759 8 2345 2344 2343 2349 # CAM-CAP-CAM-HAT + 3760 7 2347 2341 2346 2345 # CTT-CAT-CAO-CAM + 3761 6 2346 2345 2344 2350 # CAO-CAM-CAP-HAT + 3762 4 2346 2341 2342 2348 # CAO-CAT-CAO-HAT + 3763 10 2347 2341 2342 2348 # CTT-CAT-CAO-HAT + 3764 10 2347 2341 2346 2352 # CTT-CAT-CAO-HAT + 3765 11 2348 2342 2343 2349 # HAT-CAO-CAM-HAT + 3766 12 2349 2343 2344 2350 # HAT-CAM-CAP-HAT + 3767 12 2351 2345 2344 2350 # HAT-CAM-CAP-HAT + 3768 11 2352 2346 2345 2351 # HAT-CAO-CAM-HAT + 3769 1 2356 2357 2358 2359 # CAT-CAO-CAM-CAP + 3770 2 2356 2357 2358 2364 # CAT-CAO-CAM-HAT + 3771 1 2356 2361 2360 2359 # CAT-CAO-CAM-CAP + 3772 2 2356 2361 2360 2366 # CAT-CAO-CAM-HAT + 3773 3 2357 2356 2361 2360 # CAO-CAT-CAO-CAM + 3774 4 2357 2356 2361 2367 # CAO-CAT-CAO-HAT + 3775 5 2357 2358 2359 2360 # CAO-CAM-CAP-CAM + 3776 6 2357 2358 2359 2365 # CAO-CAM-CAP-HAT + 3777 7 2362 2356 2357 2358 # CTT-CAT-CAO-CAM + 3778 3 2361 2356 2357 2358 # CAO-CAT-CAO-CAM + 3779 5 2361 2360 2359 2358 # CAO-CAM-CAP-CAM + 3780 8 2358 2359 2360 2366 # CAM-CAP-CAM-HAT + 3781 9 2359 2358 2357 2363 # CAP-CAM-CAO-HAT + 3782 9 2359 2360 2361 2367 # CAP-CAM-CAO-HAT + 3783 8 2360 2359 2358 2364 # CAM-CAP-CAM-HAT + 3784 7 2362 2356 2361 2360 # CTT-CAT-CAO-CAM + 3785 6 2361 2360 2359 2365 # CAO-CAM-CAP-HAT + 3786 4 2361 2356 2357 2363 # CAO-CAT-CAO-HAT + 3787 10 2362 2356 2357 2363 # CTT-CAT-CAO-HAT + 3788 10 2362 2356 2361 2367 # CTT-CAT-CAO-HAT + 3789 11 2363 2357 2358 2364 # HAT-CAO-CAM-HAT + 3790 12 2364 2358 2359 2365 # HAT-CAM-CAP-HAT + 3791 12 2366 2360 2359 2365 # HAT-CAM-CAP-HAT + 3792 11 2367 2361 2360 2366 # HAT-CAO-CAM-HAT + 3793 1 2371 2372 2373 2374 # CAT-CAO-CAM-CAP + 3794 2 2371 2372 2373 2379 # CAT-CAO-CAM-HAT + 3795 1 2371 2376 2375 2374 # CAT-CAO-CAM-CAP + 3796 2 2371 2376 2375 2381 # CAT-CAO-CAM-HAT + 3797 3 2372 2371 2376 2375 # CAO-CAT-CAO-CAM + 3798 4 2372 2371 2376 2382 # CAO-CAT-CAO-HAT + 3799 5 2372 2373 2374 2375 # CAO-CAM-CAP-CAM + 3800 6 2372 2373 2374 2380 # CAO-CAM-CAP-HAT + 3801 7 2377 2371 2372 2373 # CTT-CAT-CAO-CAM + 3802 3 2376 2371 2372 2373 # CAO-CAT-CAO-CAM + 3803 5 2376 2375 2374 2373 # CAO-CAM-CAP-CAM + 3804 8 2373 2374 2375 2381 # CAM-CAP-CAM-HAT + 3805 9 2374 2373 2372 2378 # CAP-CAM-CAO-HAT + 3806 9 2374 2375 2376 2382 # CAP-CAM-CAO-HAT + 3807 8 2375 2374 2373 2379 # CAM-CAP-CAM-HAT + 3808 7 2377 2371 2376 2375 # CTT-CAT-CAO-CAM + 3809 6 2376 2375 2374 2380 # CAO-CAM-CAP-HAT + 3810 4 2376 2371 2372 2378 # CAO-CAT-CAO-HAT + 3811 10 2377 2371 2372 2378 # CTT-CAT-CAO-HAT + 3812 10 2377 2371 2376 2382 # CTT-CAT-CAO-HAT + 3813 11 2378 2372 2373 2379 # HAT-CAO-CAM-HAT + 3814 12 2379 2373 2374 2380 # HAT-CAM-CAP-HAT + 3815 12 2381 2375 2374 2380 # HAT-CAM-CAP-HAT + 3816 11 2382 2376 2375 2381 # HAT-CAO-CAM-HAT + 3817 1 2386 2387 2388 2389 # CAT-CAO-CAM-CAP + 3818 2 2386 2387 2388 2394 # CAT-CAO-CAM-HAT + 3819 1 2386 2391 2390 2389 # CAT-CAO-CAM-CAP + 3820 2 2386 2391 2390 2396 # CAT-CAO-CAM-HAT + 3821 3 2387 2386 2391 2390 # CAO-CAT-CAO-CAM + 3822 4 2387 2386 2391 2397 # CAO-CAT-CAO-HAT + 3823 5 2387 2388 2389 2390 # CAO-CAM-CAP-CAM + 3824 6 2387 2388 2389 2395 # CAO-CAM-CAP-HAT + 3825 7 2392 2386 2387 2388 # CTT-CAT-CAO-CAM + 3826 3 2391 2386 2387 2388 # CAO-CAT-CAO-CAM + 3827 5 2391 2390 2389 2388 # CAO-CAM-CAP-CAM + 3828 8 2388 2389 2390 2396 # CAM-CAP-CAM-HAT + 3829 9 2389 2388 2387 2393 # CAP-CAM-CAO-HAT + 3830 9 2389 2390 2391 2397 # CAP-CAM-CAO-HAT + 3831 8 2390 2389 2388 2394 # CAM-CAP-CAM-HAT + 3832 7 2392 2386 2391 2390 # CTT-CAT-CAO-CAM + 3833 6 2391 2390 2389 2395 # CAO-CAM-CAP-HAT + 3834 4 2391 2386 2387 2393 # CAO-CAT-CAO-HAT + 3835 10 2392 2386 2387 2393 # CTT-CAT-CAO-HAT + 3836 10 2392 2386 2391 2397 # CTT-CAT-CAO-HAT + 3837 11 2393 2387 2388 2394 # HAT-CAO-CAM-HAT + 3838 12 2394 2388 2389 2395 # HAT-CAM-CAP-HAT + 3839 12 2396 2390 2389 2395 # HAT-CAM-CAP-HAT + 3840 11 2397 2391 2390 2396 # HAT-CAO-CAM-HAT + 3841 1 2401 2402 2403 2404 # CAT-CAO-CAM-CAP + 3842 2 2401 2402 2403 2409 # CAT-CAO-CAM-HAT + 3843 1 2401 2406 2405 2404 # CAT-CAO-CAM-CAP + 3844 2 2401 2406 2405 2411 # CAT-CAO-CAM-HAT + 3845 3 2402 2401 2406 2405 # CAO-CAT-CAO-CAM + 3846 4 2402 2401 2406 2412 # CAO-CAT-CAO-HAT + 3847 5 2402 2403 2404 2405 # CAO-CAM-CAP-CAM + 3848 6 2402 2403 2404 2410 # CAO-CAM-CAP-HAT + 3849 7 2407 2401 2402 2403 # CTT-CAT-CAO-CAM + 3850 3 2406 2401 2402 2403 # CAO-CAT-CAO-CAM + 3851 5 2406 2405 2404 2403 # CAO-CAM-CAP-CAM + 3852 8 2403 2404 2405 2411 # CAM-CAP-CAM-HAT + 3853 9 2404 2403 2402 2408 # CAP-CAM-CAO-HAT + 3854 9 2404 2405 2406 2412 # CAP-CAM-CAO-HAT + 3855 8 2405 2404 2403 2409 # CAM-CAP-CAM-HAT + 3856 7 2407 2401 2406 2405 # CTT-CAT-CAO-CAM + 3857 6 2406 2405 2404 2410 # CAO-CAM-CAP-HAT + 3858 4 2406 2401 2402 2408 # CAO-CAT-CAO-HAT + 3859 10 2407 2401 2402 2408 # CTT-CAT-CAO-HAT + 3860 10 2407 2401 2406 2412 # CTT-CAT-CAO-HAT + 3861 11 2408 2402 2403 2409 # HAT-CAO-CAM-HAT + 3862 12 2409 2403 2404 2410 # HAT-CAM-CAP-HAT + 3863 12 2411 2405 2404 2410 # HAT-CAM-CAP-HAT + 3864 11 2412 2406 2405 2411 # HAT-CAO-CAM-HAT + 3865 1 2416 2417 2418 2419 # CAT-CAO-CAM-CAP + 3866 2 2416 2417 2418 2424 # CAT-CAO-CAM-HAT + 3867 1 2416 2421 2420 2419 # CAT-CAO-CAM-CAP + 3868 2 2416 2421 2420 2426 # CAT-CAO-CAM-HAT + 3869 3 2417 2416 2421 2420 # CAO-CAT-CAO-CAM + 3870 4 2417 2416 2421 2427 # CAO-CAT-CAO-HAT + 3871 5 2417 2418 2419 2420 # CAO-CAM-CAP-CAM + 3872 6 2417 2418 2419 2425 # CAO-CAM-CAP-HAT + 3873 7 2422 2416 2417 2418 # CTT-CAT-CAO-CAM + 3874 3 2421 2416 2417 2418 # CAO-CAT-CAO-CAM + 3875 5 2421 2420 2419 2418 # CAO-CAM-CAP-CAM + 3876 8 2418 2419 2420 2426 # CAM-CAP-CAM-HAT + 3877 9 2419 2418 2417 2423 # CAP-CAM-CAO-HAT + 3878 9 2419 2420 2421 2427 # CAP-CAM-CAO-HAT + 3879 8 2420 2419 2418 2424 # CAM-CAP-CAM-HAT + 3880 7 2422 2416 2421 2420 # CTT-CAT-CAO-CAM + 3881 6 2421 2420 2419 2425 # CAO-CAM-CAP-HAT + 3882 4 2421 2416 2417 2423 # CAO-CAT-CAO-HAT + 3883 10 2422 2416 2417 2423 # CTT-CAT-CAO-HAT + 3884 10 2422 2416 2421 2427 # CTT-CAT-CAO-HAT + 3885 11 2423 2417 2418 2424 # HAT-CAO-CAM-HAT + 3886 12 2424 2418 2419 2425 # HAT-CAM-CAP-HAT + 3887 12 2426 2420 2419 2425 # HAT-CAM-CAP-HAT + 3888 11 2427 2421 2420 2426 # HAT-CAO-CAM-HAT + 3889 1 2431 2432 2433 2434 # CAT-CAO-CAM-CAP + 3890 2 2431 2432 2433 2439 # CAT-CAO-CAM-HAT + 3891 1 2431 2436 2435 2434 # CAT-CAO-CAM-CAP + 3892 2 2431 2436 2435 2441 # CAT-CAO-CAM-HAT + 3893 3 2432 2431 2436 2435 # CAO-CAT-CAO-CAM + 3894 4 2432 2431 2436 2442 # CAO-CAT-CAO-HAT + 3895 5 2432 2433 2434 2435 # CAO-CAM-CAP-CAM + 3896 6 2432 2433 2434 2440 # CAO-CAM-CAP-HAT + 3897 7 2437 2431 2432 2433 # CTT-CAT-CAO-CAM + 3898 3 2436 2431 2432 2433 # CAO-CAT-CAO-CAM + 3899 5 2436 2435 2434 2433 # CAO-CAM-CAP-CAM + 3900 8 2433 2434 2435 2441 # CAM-CAP-CAM-HAT + 3901 9 2434 2433 2432 2438 # CAP-CAM-CAO-HAT + 3902 9 2434 2435 2436 2442 # CAP-CAM-CAO-HAT + 3903 8 2435 2434 2433 2439 # CAM-CAP-CAM-HAT + 3904 7 2437 2431 2436 2435 # CTT-CAT-CAO-CAM + 3905 6 2436 2435 2434 2440 # CAO-CAM-CAP-HAT + 3906 4 2436 2431 2432 2438 # CAO-CAT-CAO-HAT + 3907 10 2437 2431 2432 2438 # CTT-CAT-CAO-HAT + 3908 10 2437 2431 2436 2442 # CTT-CAT-CAO-HAT + 3909 11 2438 2432 2433 2439 # HAT-CAO-CAM-HAT + 3910 12 2439 2433 2434 2440 # HAT-CAM-CAP-HAT + 3911 12 2441 2435 2434 2440 # HAT-CAM-CAP-HAT + 3912 11 2442 2436 2435 2441 # HAT-CAO-CAM-HAT + 3913 1 2446 2447 2448 2449 # CAT-CAO-CAM-CAP + 3914 2 2446 2447 2448 2454 # CAT-CAO-CAM-HAT + 3915 1 2446 2451 2450 2449 # CAT-CAO-CAM-CAP + 3916 2 2446 2451 2450 2456 # CAT-CAO-CAM-HAT + 3917 3 2447 2446 2451 2450 # CAO-CAT-CAO-CAM + 3918 4 2447 2446 2451 2457 # CAO-CAT-CAO-HAT + 3919 5 2447 2448 2449 2450 # CAO-CAM-CAP-CAM + 3920 6 2447 2448 2449 2455 # CAO-CAM-CAP-HAT + 3921 7 2452 2446 2447 2448 # CTT-CAT-CAO-CAM + 3922 3 2451 2446 2447 2448 # CAO-CAT-CAO-CAM + 3923 5 2451 2450 2449 2448 # CAO-CAM-CAP-CAM + 3924 8 2448 2449 2450 2456 # CAM-CAP-CAM-HAT + 3925 9 2449 2448 2447 2453 # CAP-CAM-CAO-HAT + 3926 9 2449 2450 2451 2457 # CAP-CAM-CAO-HAT + 3927 8 2450 2449 2448 2454 # CAM-CAP-CAM-HAT + 3928 7 2452 2446 2451 2450 # CTT-CAT-CAO-CAM + 3929 6 2451 2450 2449 2455 # CAO-CAM-CAP-HAT + 3930 4 2451 2446 2447 2453 # CAO-CAT-CAO-HAT + 3931 10 2452 2446 2447 2453 # CTT-CAT-CAO-HAT + 3932 10 2452 2446 2451 2457 # CTT-CAT-CAO-HAT + 3933 11 2453 2447 2448 2454 # HAT-CAO-CAM-HAT + 3934 12 2454 2448 2449 2455 # HAT-CAM-CAP-HAT + 3935 12 2456 2450 2449 2455 # HAT-CAM-CAP-HAT + 3936 11 2457 2451 2450 2456 # HAT-CAO-CAM-HAT + 3937 1 2461 2462 2463 2464 # CAT-CAO-CAM-CAP + 3938 2 2461 2462 2463 2469 # CAT-CAO-CAM-HAT + 3939 1 2461 2466 2465 2464 # CAT-CAO-CAM-CAP + 3940 2 2461 2466 2465 2471 # CAT-CAO-CAM-HAT + 3941 3 2462 2461 2466 2465 # CAO-CAT-CAO-CAM + 3942 4 2462 2461 2466 2472 # CAO-CAT-CAO-HAT + 3943 5 2462 2463 2464 2465 # CAO-CAM-CAP-CAM + 3944 6 2462 2463 2464 2470 # CAO-CAM-CAP-HAT + 3945 7 2467 2461 2462 2463 # CTT-CAT-CAO-CAM + 3946 3 2466 2461 2462 2463 # CAO-CAT-CAO-CAM + 3947 5 2466 2465 2464 2463 # CAO-CAM-CAP-CAM + 3948 8 2463 2464 2465 2471 # CAM-CAP-CAM-HAT + 3949 9 2464 2463 2462 2468 # CAP-CAM-CAO-HAT + 3950 9 2464 2465 2466 2472 # CAP-CAM-CAO-HAT + 3951 8 2465 2464 2463 2469 # CAM-CAP-CAM-HAT + 3952 7 2467 2461 2466 2465 # CTT-CAT-CAO-CAM + 3953 6 2466 2465 2464 2470 # CAO-CAM-CAP-HAT + 3954 4 2466 2461 2462 2468 # CAO-CAT-CAO-HAT + 3955 10 2467 2461 2462 2468 # CTT-CAT-CAO-HAT + 3956 10 2467 2461 2466 2472 # CTT-CAT-CAO-HAT + 3957 11 2468 2462 2463 2469 # HAT-CAO-CAM-HAT + 3958 12 2469 2463 2464 2470 # HAT-CAM-CAP-HAT + 3959 12 2471 2465 2464 2470 # HAT-CAM-CAP-HAT + 3960 11 2472 2466 2465 2471 # HAT-CAO-CAM-HAT + 3961 1 2476 2477 2478 2479 # CAT-CAO-CAM-CAP + 3962 2 2476 2477 2478 2484 # CAT-CAO-CAM-HAT + 3963 1 2476 2481 2480 2479 # CAT-CAO-CAM-CAP + 3964 2 2476 2481 2480 2486 # CAT-CAO-CAM-HAT + 3965 3 2477 2476 2481 2480 # CAO-CAT-CAO-CAM + 3966 4 2477 2476 2481 2487 # CAO-CAT-CAO-HAT + 3967 5 2477 2478 2479 2480 # CAO-CAM-CAP-CAM + 3968 6 2477 2478 2479 2485 # CAO-CAM-CAP-HAT + 3969 7 2482 2476 2477 2478 # CTT-CAT-CAO-CAM + 3970 3 2481 2476 2477 2478 # CAO-CAT-CAO-CAM + 3971 5 2481 2480 2479 2478 # CAO-CAM-CAP-CAM + 3972 8 2478 2479 2480 2486 # CAM-CAP-CAM-HAT + 3973 9 2479 2478 2477 2483 # CAP-CAM-CAO-HAT + 3974 9 2479 2480 2481 2487 # CAP-CAM-CAO-HAT + 3975 8 2480 2479 2478 2484 # CAM-CAP-CAM-HAT + 3976 7 2482 2476 2481 2480 # CTT-CAT-CAO-CAM + 3977 6 2481 2480 2479 2485 # CAO-CAM-CAP-HAT + 3978 4 2481 2476 2477 2483 # CAO-CAT-CAO-HAT + 3979 10 2482 2476 2477 2483 # CTT-CAT-CAO-HAT + 3980 10 2482 2476 2481 2487 # CTT-CAT-CAO-HAT + 3981 11 2483 2477 2478 2484 # HAT-CAO-CAM-HAT + 3982 12 2484 2478 2479 2485 # HAT-CAM-CAP-HAT + 3983 12 2486 2480 2479 2485 # HAT-CAM-CAP-HAT + 3984 11 2487 2481 2480 2486 # HAT-CAO-CAM-HAT + 3985 1 2491 2492 2493 2494 # CAT-CAO-CAM-CAP + 3986 2 2491 2492 2493 2499 # CAT-CAO-CAM-HAT + 3987 1 2491 2496 2495 2494 # CAT-CAO-CAM-CAP + 3988 2 2491 2496 2495 2501 # CAT-CAO-CAM-HAT + 3989 3 2492 2491 2496 2495 # CAO-CAT-CAO-CAM + 3990 4 2492 2491 2496 2502 # CAO-CAT-CAO-HAT + 3991 5 2492 2493 2494 2495 # CAO-CAM-CAP-CAM + 3992 6 2492 2493 2494 2500 # CAO-CAM-CAP-HAT + 3993 7 2497 2491 2492 2493 # CTT-CAT-CAO-CAM + 3994 3 2496 2491 2492 2493 # CAO-CAT-CAO-CAM + 3995 5 2496 2495 2494 2493 # CAO-CAM-CAP-CAM + 3996 8 2493 2494 2495 2501 # CAM-CAP-CAM-HAT + 3997 9 2494 2493 2492 2498 # CAP-CAM-CAO-HAT + 3998 9 2494 2495 2496 2502 # CAP-CAM-CAO-HAT + 3999 8 2495 2494 2493 2499 # CAM-CAP-CAM-HAT + 4000 7 2497 2491 2496 2495 # CTT-CAT-CAO-CAM + 4001 6 2496 2495 2494 2500 # CAO-CAM-CAP-HAT + 4002 4 2496 2491 2492 2498 # CAO-CAT-CAO-HAT + 4003 10 2497 2491 2492 2498 # CTT-CAT-CAO-HAT + 4004 10 2497 2491 2496 2502 # CTT-CAT-CAO-HAT + 4005 11 2498 2492 2493 2499 # HAT-CAO-CAM-HAT + 4006 12 2499 2493 2494 2500 # HAT-CAM-CAP-HAT + 4007 12 2501 2495 2494 2500 # HAT-CAM-CAP-HAT + 4008 11 2502 2496 2495 2501 # HAT-CAO-CAM-HAT + 4009 1 2506 2507 2508 2509 # CAT-CAO-CAM-CAP + 4010 2 2506 2507 2508 2514 # CAT-CAO-CAM-HAT + 4011 1 2506 2511 2510 2509 # CAT-CAO-CAM-CAP + 4012 2 2506 2511 2510 2516 # CAT-CAO-CAM-HAT + 4013 3 2507 2506 2511 2510 # CAO-CAT-CAO-CAM + 4014 4 2507 2506 2511 2517 # CAO-CAT-CAO-HAT + 4015 5 2507 2508 2509 2510 # CAO-CAM-CAP-CAM + 4016 6 2507 2508 2509 2515 # CAO-CAM-CAP-HAT + 4017 7 2512 2506 2507 2508 # CTT-CAT-CAO-CAM + 4018 3 2511 2506 2507 2508 # CAO-CAT-CAO-CAM + 4019 5 2511 2510 2509 2508 # CAO-CAM-CAP-CAM + 4020 8 2508 2509 2510 2516 # CAM-CAP-CAM-HAT + 4021 9 2509 2508 2507 2513 # CAP-CAM-CAO-HAT + 4022 9 2509 2510 2511 2517 # CAP-CAM-CAO-HAT + 4023 8 2510 2509 2508 2514 # 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CAT-CAO-CAM-CAP + 4108 2 2566 2571 2570 2576 # CAT-CAO-CAM-HAT + 4109 3 2567 2566 2571 2570 # CAO-CAT-CAO-CAM + 4110 4 2567 2566 2571 2577 # CAO-CAT-CAO-HAT + 4111 5 2567 2568 2569 2570 # CAO-CAM-CAP-CAM + 4112 6 2567 2568 2569 2575 # CAO-CAM-CAP-HAT + 4113 7 2572 2566 2567 2568 # CTT-CAT-CAO-CAM + 4114 3 2571 2566 2567 2568 # CAO-CAT-CAO-CAM + 4115 5 2571 2570 2569 2568 # CAO-CAM-CAP-CAM + 4116 8 2568 2569 2570 2576 # CAM-CAP-CAM-HAT + 4117 9 2569 2568 2567 2573 # CAP-CAM-CAO-HAT + 4118 9 2569 2570 2571 2577 # CAP-CAM-CAO-HAT + 4119 8 2570 2569 2568 2574 # CAM-CAP-CAM-HAT + 4120 7 2572 2566 2571 2570 # CTT-CAT-CAO-CAM + 4121 6 2571 2570 2569 2575 # CAO-CAM-CAP-HAT + 4122 4 2571 2566 2567 2573 # CAO-CAT-CAO-HAT + 4123 10 2572 2566 2567 2573 # CTT-CAT-CAO-HAT + 4124 10 2572 2566 2571 2577 # CTT-CAT-CAO-HAT + 4125 11 2573 2567 2568 2574 # HAT-CAO-CAM-HAT + 4126 12 2574 2568 2569 2575 # HAT-CAM-CAP-HAT + 4127 12 2576 2570 2569 2575 # HAT-CAM-CAP-HAT + 4128 11 2577 2571 2570 2576 # HAT-CAO-CAM-HAT + 4129 1 2581 2582 2583 2584 # CAT-CAO-CAM-CAP + 4130 2 2581 2582 2583 2589 # CAT-CAO-CAM-HAT + 4131 1 2581 2586 2585 2584 # CAT-CAO-CAM-CAP + 4132 2 2581 2586 2585 2591 # CAT-CAO-CAM-HAT + 4133 3 2582 2581 2586 2585 # CAO-CAT-CAO-CAM + 4134 4 2582 2581 2586 2592 # CAO-CAT-CAO-HAT + 4135 5 2582 2583 2584 2585 # CAO-CAM-CAP-CAM + 4136 6 2582 2583 2584 2590 # CAO-CAM-CAP-HAT + 4137 7 2587 2581 2582 2583 # CTT-CAT-CAO-CAM + 4138 3 2586 2581 2582 2583 # CAO-CAT-CAO-CAM + 4139 5 2586 2585 2584 2583 # CAO-CAM-CAP-CAM + 4140 8 2583 2584 2585 2591 # CAM-CAP-CAM-HAT + 4141 9 2584 2583 2582 2588 # CAP-CAM-CAO-HAT + 4142 9 2584 2585 2586 2592 # CAP-CAM-CAO-HAT + 4143 8 2585 2584 2583 2589 # CAM-CAP-CAM-HAT + 4144 7 2587 2581 2586 2585 # CTT-CAT-CAO-CAM + 4145 6 2586 2585 2584 2590 # CAO-CAM-CAP-HAT + 4146 4 2586 2581 2582 2588 # CAO-CAT-CAO-HAT + 4147 10 2587 2581 2582 2588 # CTT-CAT-CAO-HAT + 4148 10 2587 2581 2586 2592 # CTT-CAT-CAO-HAT + 4149 11 2588 2582 2583 2589 # HAT-CAO-CAM-HAT + 4150 12 2589 2583 2584 2590 # HAT-CAM-CAP-HAT + 4151 12 2591 2585 2584 2590 # HAT-CAM-CAP-HAT + 4152 11 2592 2586 2585 2591 # HAT-CAO-CAM-HAT + 4153 1 2596 2597 2598 2599 # CAT-CAO-CAM-CAP + 4154 2 2596 2597 2598 2604 # CAT-CAO-CAM-HAT + 4155 1 2596 2601 2600 2599 # CAT-CAO-CAM-CAP + 4156 2 2596 2601 2600 2606 # CAT-CAO-CAM-HAT + 4157 3 2597 2596 2601 2600 # CAO-CAT-CAO-CAM + 4158 4 2597 2596 2601 2607 # CAO-CAT-CAO-HAT + 4159 5 2597 2598 2599 2600 # CAO-CAM-CAP-CAM + 4160 6 2597 2598 2599 2605 # CAO-CAM-CAP-HAT + 4161 7 2602 2596 2597 2598 # CTT-CAT-CAO-CAM + 4162 3 2601 2596 2597 2598 # CAO-CAT-CAO-CAM + 4163 5 2601 2600 2599 2598 # CAO-CAM-CAP-CAM + 4164 8 2598 2599 2600 2606 # CAM-CAP-CAM-HAT + 4165 9 2599 2598 2597 2603 # CAP-CAM-CAO-HAT + 4166 9 2599 2600 2601 2607 # CAP-CAM-CAO-HAT + 4167 8 2600 2599 2598 2604 # CAM-CAP-CAM-HAT + 4168 7 2602 2596 2601 2600 # CTT-CAT-CAO-CAM + 4169 6 2601 2600 2599 2605 # CAO-CAM-CAP-HAT + 4170 4 2601 2596 2597 2603 # CAO-CAT-CAO-HAT + 4171 10 2602 2596 2597 2603 # CTT-CAT-CAO-HAT + 4172 10 2602 2596 2601 2607 # CTT-CAT-CAO-HAT + 4173 11 2603 2597 2598 2604 # HAT-CAO-CAM-HAT + 4174 12 2604 2598 2599 2605 # HAT-CAM-CAP-HAT + 4175 12 2606 2600 2599 2605 # HAT-CAM-CAP-HAT + 4176 11 2607 2601 2600 2606 # HAT-CAO-CAM-HAT + 4177 1 2611 2612 2613 2614 # CAT-CAO-CAM-CAP + 4178 2 2611 2612 2613 2619 # CAT-CAO-CAM-HAT + 4179 1 2611 2616 2615 2614 # CAT-CAO-CAM-CAP + 4180 2 2611 2616 2615 2621 # CAT-CAO-CAM-HAT + 4181 3 2612 2611 2616 2615 # CAO-CAT-CAO-CAM + 4182 4 2612 2611 2616 2622 # CAO-CAT-CAO-HAT + 4183 5 2612 2613 2614 2615 # CAO-CAM-CAP-CAM + 4184 6 2612 2613 2614 2620 # CAO-CAM-CAP-HAT + 4185 7 2617 2611 2612 2613 # CTT-CAT-CAO-CAM + 4186 3 2616 2611 2612 2613 # CAO-CAT-CAO-CAM + 4187 5 2616 2615 2614 2613 # CAO-CAM-CAP-CAM + 4188 8 2613 2614 2615 2621 # CAM-CAP-CAM-HAT + 4189 9 2614 2613 2612 2618 # CAP-CAM-CAO-HAT + 4190 9 2614 2615 2616 2622 # CAP-CAM-CAO-HAT + 4191 8 2615 2614 2613 2619 # CAM-CAP-CAM-HAT + 4192 7 2617 2611 2616 2615 # CTT-CAT-CAO-CAM + 4193 6 2616 2615 2614 2620 # CAO-CAM-CAP-HAT + 4194 4 2616 2611 2612 2618 # CAO-CAT-CAO-HAT + 4195 10 2617 2611 2612 2618 # CTT-CAT-CAO-HAT + 4196 10 2617 2611 2616 2622 # CTT-CAT-CAO-HAT + 4197 11 2618 2612 2613 2619 # HAT-CAO-CAM-HAT + 4198 12 2619 2613 2614 2620 # HAT-CAM-CAP-HAT + 4199 12 2621 2615 2614 2620 # HAT-CAM-CAP-HAT + 4200 11 2622 2616 2615 2621 # HAT-CAO-CAM-HAT + 4201 1 2626 2627 2628 2629 # CAT-CAO-CAM-CAP + 4202 2 2626 2627 2628 2634 # CAT-CAO-CAM-HAT + 4203 1 2626 2631 2630 2629 # CAT-CAO-CAM-CAP + 4204 2 2626 2631 2630 2636 # CAT-CAO-CAM-HAT + 4205 3 2627 2626 2631 2630 # CAO-CAT-CAO-CAM + 4206 4 2627 2626 2631 2637 # CAO-CAT-CAO-HAT + 4207 5 2627 2628 2629 2630 # CAO-CAM-CAP-CAM + 4208 6 2627 2628 2629 2635 # CAO-CAM-CAP-HAT + 4209 7 2632 2626 2627 2628 # CTT-CAT-CAO-CAM + 4210 3 2631 2626 2627 2628 # CAO-CAT-CAO-CAM + 4211 5 2631 2630 2629 2628 # CAO-CAM-CAP-CAM + 4212 8 2628 2629 2630 2636 # CAM-CAP-CAM-HAT + 4213 9 2629 2628 2627 2633 # CAP-CAM-CAO-HAT + 4214 9 2629 2630 2631 2637 # CAP-CAM-CAO-HAT + 4215 8 2630 2629 2628 2634 # CAM-CAP-CAM-HAT + 4216 7 2632 2626 2631 2630 # CTT-CAT-CAO-CAM + 4217 6 2631 2630 2629 2635 # CAO-CAM-CAP-HAT + 4218 4 2631 2626 2627 2633 # CAO-CAT-CAO-HAT + 4219 10 2632 2626 2627 2633 # CTT-CAT-CAO-HAT + 4220 10 2632 2626 2631 2637 # CTT-CAT-CAO-HAT + 4221 11 2633 2627 2628 2634 # HAT-CAO-CAM-HAT + 4222 12 2634 2628 2629 2635 # HAT-CAM-CAP-HAT + 4223 12 2636 2630 2629 2635 # HAT-CAM-CAP-HAT + 4224 11 2637 2631 2630 2636 # HAT-CAO-CAM-HAT + 4225 1 2641 2642 2643 2644 # CAT-CAO-CAM-CAP + 4226 2 2641 2642 2643 2649 # CAT-CAO-CAM-HAT + 4227 1 2641 2646 2645 2644 # CAT-CAO-CAM-CAP + 4228 2 2641 2646 2645 2651 # CAT-CAO-CAM-HAT + 4229 3 2642 2641 2646 2645 # CAO-CAT-CAO-CAM + 4230 4 2642 2641 2646 2652 # CAO-CAT-CAO-HAT + 4231 5 2642 2643 2644 2645 # CAO-CAM-CAP-CAM + 4232 6 2642 2643 2644 2650 # CAO-CAM-CAP-HAT + 4233 7 2647 2641 2642 2643 # CTT-CAT-CAO-CAM + 4234 3 2646 2641 2642 2643 # CAO-CAT-CAO-CAM + 4235 5 2646 2645 2644 2643 # CAO-CAM-CAP-CAM + 4236 8 2643 2644 2645 2651 # CAM-CAP-CAM-HAT + 4237 9 2644 2643 2642 2648 # CAP-CAM-CAO-HAT + 4238 9 2644 2645 2646 2652 # CAP-CAM-CAO-HAT + 4239 8 2645 2644 2643 2649 # CAM-CAP-CAM-HAT + 4240 7 2647 2641 2646 2645 # CTT-CAT-CAO-CAM + 4241 6 2646 2645 2644 2650 # CAO-CAM-CAP-HAT + 4242 4 2646 2641 2642 2648 # CAO-CAT-CAO-HAT + 4243 10 2647 2641 2642 2648 # CTT-CAT-CAO-HAT + 4244 10 2647 2641 2646 2652 # CTT-CAT-CAO-HAT + 4245 11 2648 2642 2643 2649 # HAT-CAO-CAM-HAT + 4246 12 2649 2643 2644 2650 # HAT-CAM-CAP-HAT + 4247 12 2651 2645 2644 2650 # HAT-CAM-CAP-HAT + 4248 11 2652 2646 2645 2651 # HAT-CAO-CAM-HAT + 4249 1 2656 2657 2658 2659 # CAT-CAO-CAM-CAP + 4250 2 2656 2657 2658 2664 # CAT-CAO-CAM-HAT + 4251 1 2656 2661 2660 2659 # CAT-CAO-CAM-CAP + 4252 2 2656 2661 2660 2666 # CAT-CAO-CAM-HAT + 4253 3 2657 2656 2661 2660 # CAO-CAT-CAO-CAM + 4254 4 2657 2656 2661 2667 # CAO-CAT-CAO-HAT + 4255 5 2657 2658 2659 2660 # CAO-CAM-CAP-CAM + 4256 6 2657 2658 2659 2665 # CAO-CAM-CAP-HAT + 4257 7 2662 2656 2657 2658 # CTT-CAT-CAO-CAM + 4258 3 2661 2656 2657 2658 # CAO-CAT-CAO-CAM + 4259 5 2661 2660 2659 2658 # CAO-CAM-CAP-CAM + 4260 8 2658 2659 2660 2666 # CAM-CAP-CAM-HAT + 4261 9 2659 2658 2657 2663 # CAP-CAM-CAO-HAT + 4262 9 2659 2660 2661 2667 # CAP-CAM-CAO-HAT + 4263 8 2660 2659 2658 2664 # CAM-CAP-CAM-HAT + 4264 7 2662 2656 2661 2660 # CTT-CAT-CAO-CAM + 4265 6 2661 2660 2659 2665 # CAO-CAM-CAP-HAT + 4266 4 2661 2656 2657 2663 # CAO-CAT-CAO-HAT + 4267 10 2662 2656 2657 2663 # CTT-CAT-CAO-HAT + 4268 10 2662 2656 2661 2667 # CTT-CAT-CAO-HAT + 4269 11 2663 2657 2658 2664 # HAT-CAO-CAM-HAT + 4270 12 2664 2658 2659 2665 # HAT-CAM-CAP-HAT + 4271 12 2666 2660 2659 2665 # HAT-CAM-CAP-HAT + 4272 11 2667 2661 2660 2666 # HAT-CAO-CAM-HAT + 4273 1 2671 2672 2673 2674 # CAT-CAO-CAM-CAP + 4274 2 2671 2672 2673 2679 # CAT-CAO-CAM-HAT + 4275 1 2671 2676 2675 2674 # CAT-CAO-CAM-CAP + 4276 2 2671 2676 2675 2681 # CAT-CAO-CAM-HAT + 4277 3 2672 2671 2676 2675 # CAO-CAT-CAO-CAM + 4278 4 2672 2671 2676 2682 # CAO-CAT-CAO-HAT + 4279 5 2672 2673 2674 2675 # CAO-CAM-CAP-CAM + 4280 6 2672 2673 2674 2680 # CAO-CAM-CAP-HAT + 4281 7 2677 2671 2672 2673 # CTT-CAT-CAO-CAM + 4282 3 2676 2671 2672 2673 # CAO-CAT-CAO-CAM + 4283 5 2676 2675 2674 2673 # CAO-CAM-CAP-CAM + 4284 8 2673 2674 2675 2681 # CAM-CAP-CAM-HAT + 4285 9 2674 2673 2672 2678 # CAP-CAM-CAO-HAT + 4286 9 2674 2675 2676 2682 # CAP-CAM-CAO-HAT + 4287 8 2675 2674 2673 2679 # CAM-CAP-CAM-HAT + 4288 7 2677 2671 2676 2675 # CTT-CAT-CAO-CAM + 4289 6 2676 2675 2674 2680 # CAO-CAM-CAP-HAT + 4290 4 2676 2671 2672 2678 # CAO-CAT-CAO-HAT + 4291 10 2677 2671 2672 2678 # CTT-CAT-CAO-HAT + 4292 10 2677 2671 2676 2682 # CTT-CAT-CAO-HAT + 4293 11 2678 2672 2673 2679 # HAT-CAO-CAM-HAT + 4294 12 2679 2673 2674 2680 # HAT-CAM-CAP-HAT + 4295 12 2681 2675 2674 2680 # HAT-CAM-CAP-HAT + 4296 11 2682 2676 2675 2681 # HAT-CAO-CAM-HAT + 4297 1 2686 2687 2688 2689 # CAT-CAO-CAM-CAP + 4298 2 2686 2687 2688 2694 # CAT-CAO-CAM-HAT + 4299 1 2686 2691 2690 2689 # CAT-CAO-CAM-CAP + 4300 2 2686 2691 2690 2696 # CAT-CAO-CAM-HAT + 4301 3 2687 2686 2691 2690 # CAO-CAT-CAO-CAM + 4302 4 2687 2686 2691 2697 # CAO-CAT-CAO-HAT + 4303 5 2687 2688 2689 2690 # CAO-CAM-CAP-CAM + 4304 6 2687 2688 2689 2695 # CAO-CAM-CAP-HAT + 4305 7 2692 2686 2687 2688 # CTT-CAT-CAO-CAM + 4306 3 2691 2686 2687 2688 # CAO-CAT-CAO-CAM + 4307 5 2691 2690 2689 2688 # CAO-CAM-CAP-CAM + 4308 8 2688 2689 2690 2696 # CAM-CAP-CAM-HAT + 4309 9 2689 2688 2687 2693 # CAP-CAM-CAO-HAT + 4310 9 2689 2690 2691 2697 # CAP-CAM-CAO-HAT + 4311 8 2690 2689 2688 2694 # CAM-CAP-CAM-HAT + 4312 7 2692 2686 2691 2690 # CTT-CAT-CAO-CAM + 4313 6 2691 2690 2689 2695 # CAO-CAM-CAP-HAT + 4314 4 2691 2686 2687 2693 # CAO-CAT-CAO-HAT + 4315 10 2692 2686 2687 2693 # CTT-CAT-CAO-HAT + 4316 10 2692 2686 2691 2697 # CTT-CAT-CAO-HAT + 4317 11 2693 2687 2688 2694 # HAT-CAO-CAM-HAT + 4318 12 2694 2688 2689 2695 # HAT-CAM-CAP-HAT + 4319 12 2696 2690 2689 2695 # HAT-CAM-CAP-HAT + 4320 11 2697 2691 2690 2696 # HAT-CAO-CAM-HAT + 4321 1 2701 2702 2703 2704 # CAT-CAO-CAM-CAP + 4322 2 2701 2702 2703 2709 # CAT-CAO-CAM-HAT + 4323 1 2701 2706 2705 2704 # CAT-CAO-CAM-CAP + 4324 2 2701 2706 2705 2711 # CAT-CAO-CAM-HAT + 4325 3 2702 2701 2706 2705 # CAO-CAT-CAO-CAM + 4326 4 2702 2701 2706 2712 # CAO-CAT-CAO-HAT + 4327 5 2702 2703 2704 2705 # CAO-CAM-CAP-CAM + 4328 6 2702 2703 2704 2710 # CAO-CAM-CAP-HAT + 4329 7 2707 2701 2702 2703 # CTT-CAT-CAO-CAM + 4330 3 2706 2701 2702 2703 # CAO-CAT-CAO-CAM + 4331 5 2706 2705 2704 2703 # CAO-CAM-CAP-CAM + 4332 8 2703 2704 2705 2711 # CAM-CAP-CAM-HAT + 4333 9 2704 2703 2702 2708 # CAP-CAM-CAO-HAT + 4334 9 2704 2705 2706 2712 # CAP-CAM-CAO-HAT + 4335 8 2705 2704 2703 2709 # CAM-CAP-CAM-HAT + 4336 7 2707 2701 2706 2705 # CTT-CAT-CAO-CAM + 4337 6 2706 2705 2704 2710 # CAO-CAM-CAP-HAT + 4338 4 2706 2701 2702 2708 # CAO-CAT-CAO-HAT + 4339 10 2707 2701 2702 2708 # CTT-CAT-CAO-HAT + 4340 10 2707 2701 2706 2712 # CTT-CAT-CAO-HAT + 4341 11 2708 2702 2703 2709 # HAT-CAO-CAM-HAT + 4342 12 2709 2703 2704 2710 # HAT-CAM-CAP-HAT + 4343 12 2711 2705 2704 2710 # HAT-CAM-CAP-HAT + 4344 11 2712 2706 2705 2711 # HAT-CAO-CAM-HAT + 4345 1 2716 2717 2718 2719 # CAT-CAO-CAM-CAP + 4346 2 2716 2717 2718 2724 # CAT-CAO-CAM-HAT + 4347 1 2716 2721 2720 2719 # CAT-CAO-CAM-CAP + 4348 2 2716 2721 2720 2726 # CAT-CAO-CAM-HAT + 4349 3 2717 2716 2721 2720 # CAO-CAT-CAO-CAM + 4350 4 2717 2716 2721 2727 # CAO-CAT-CAO-HAT + 4351 5 2717 2718 2719 2720 # CAO-CAM-CAP-CAM + 4352 6 2717 2718 2719 2725 # CAO-CAM-CAP-HAT + 4353 7 2722 2716 2717 2718 # CTT-CAT-CAO-CAM + 4354 3 2721 2716 2717 2718 # CAO-CAT-CAO-CAM + 4355 5 2721 2720 2719 2718 # CAO-CAM-CAP-CAM + 4356 8 2718 2719 2720 2726 # CAM-CAP-CAM-HAT + 4357 9 2719 2718 2717 2723 # CAP-CAM-CAO-HAT + 4358 9 2719 2720 2721 2727 # CAP-CAM-CAO-HAT + 4359 8 2720 2719 2718 2724 # CAM-CAP-CAM-HAT + 4360 7 2722 2716 2721 2720 # CTT-CAT-CAO-CAM + 4361 6 2721 2720 2719 2725 # CAO-CAM-CAP-HAT + 4362 4 2721 2716 2717 2723 # CAO-CAT-CAO-HAT + 4363 10 2722 2716 2717 2723 # CTT-CAT-CAO-HAT + 4364 10 2722 2716 2721 2727 # CTT-CAT-CAO-HAT + 4365 11 2723 2717 2718 2724 # HAT-CAO-CAM-HAT + 4366 12 2724 2718 2719 2725 # HAT-CAM-CAP-HAT + 4367 12 2726 2720 2719 2725 # HAT-CAM-CAP-HAT + 4368 11 2727 2721 2720 2726 # HAT-CAO-CAM-HAT + 4369 1 2731 2732 2733 2734 # CAT-CAO-CAM-CAP + 4370 2 2731 2732 2733 2739 # CAT-CAO-CAM-HAT + 4371 1 2731 2736 2735 2734 # CAT-CAO-CAM-CAP + 4372 2 2731 2736 2735 2741 # CAT-CAO-CAM-HAT + 4373 3 2732 2731 2736 2735 # CAO-CAT-CAO-CAM + 4374 4 2732 2731 2736 2742 # CAO-CAT-CAO-HAT + 4375 5 2732 2733 2734 2735 # CAO-CAM-CAP-CAM + 4376 6 2732 2733 2734 2740 # CAO-CAM-CAP-HAT + 4377 7 2737 2731 2732 2733 # CTT-CAT-CAO-CAM + 4378 3 2736 2731 2732 2733 # CAO-CAT-CAO-CAM + 4379 5 2736 2735 2734 2733 # CAO-CAM-CAP-CAM + 4380 8 2733 2734 2735 2741 # CAM-CAP-CAM-HAT + 4381 9 2734 2733 2732 2738 # CAP-CAM-CAO-HAT + 4382 9 2734 2735 2736 2742 # CAP-CAM-CAO-HAT + 4383 8 2735 2734 2733 2739 # CAM-CAP-CAM-HAT + 4384 7 2737 2731 2736 2735 # CTT-CAT-CAO-CAM + 4385 6 2736 2735 2734 2740 # CAO-CAM-CAP-HAT + 4386 4 2736 2731 2732 2738 # CAO-CAT-CAO-HAT + 4387 10 2737 2731 2732 2738 # CTT-CAT-CAO-HAT + 4388 10 2737 2731 2736 2742 # CTT-CAT-CAO-HAT + 4389 11 2738 2732 2733 2739 # HAT-CAO-CAM-HAT + 4390 12 2739 2733 2734 2740 # HAT-CAM-CAP-HAT + 4391 12 2741 2735 2734 2740 # HAT-CAM-CAP-HAT + 4392 11 2742 2736 2735 2741 # HAT-CAO-CAM-HAT + 4393 1 2746 2747 2748 2749 # CAT-CAO-CAM-CAP + 4394 2 2746 2747 2748 2754 # CAT-CAO-CAM-HAT + 4395 1 2746 2751 2750 2749 # CAT-CAO-CAM-CAP + 4396 2 2746 2751 2750 2756 # CAT-CAO-CAM-HAT + 4397 3 2747 2746 2751 2750 # CAO-CAT-CAO-CAM + 4398 4 2747 2746 2751 2757 # CAO-CAT-CAO-HAT + 4399 5 2747 2748 2749 2750 # CAO-CAM-CAP-CAM + 4400 6 2747 2748 2749 2755 # CAO-CAM-CAP-HAT + 4401 7 2752 2746 2747 2748 # CTT-CAT-CAO-CAM + 4402 3 2751 2746 2747 2748 # CAO-CAT-CAO-CAM + 4403 5 2751 2750 2749 2748 # CAO-CAM-CAP-CAM + 4404 8 2748 2749 2750 2756 # CAM-CAP-CAM-HAT + 4405 9 2749 2748 2747 2753 # CAP-CAM-CAO-HAT + 4406 9 2749 2750 2751 2757 # CAP-CAM-CAO-HAT + 4407 8 2750 2749 2748 2754 # CAM-CAP-CAM-HAT + 4408 7 2752 2746 2751 2750 # CTT-CAT-CAO-CAM + 4409 6 2751 2750 2749 2755 # CAO-CAM-CAP-HAT + 4410 4 2751 2746 2747 2753 # CAO-CAT-CAO-HAT + 4411 10 2752 2746 2747 2753 # CTT-CAT-CAO-HAT + 4412 10 2752 2746 2751 2757 # CTT-CAT-CAO-HAT + 4413 11 2753 2747 2748 2754 # HAT-CAO-CAM-HAT + 4414 12 2754 2748 2749 2755 # HAT-CAM-CAP-HAT + 4415 12 2756 2750 2749 2755 # HAT-CAM-CAP-HAT + 4416 11 2757 2751 2750 2756 # HAT-CAO-CAM-HAT + 4417 1 2761 2762 2763 2764 # CAT-CAO-CAM-CAP + 4418 2 2761 2762 2763 2769 # CAT-CAO-CAM-HAT + 4419 1 2761 2766 2765 2764 # CAT-CAO-CAM-CAP + 4420 2 2761 2766 2765 2771 # CAT-CAO-CAM-HAT + 4421 3 2762 2761 2766 2765 # CAO-CAT-CAO-CAM + 4422 4 2762 2761 2766 2772 # CAO-CAT-CAO-HAT + 4423 5 2762 2763 2764 2765 # CAO-CAM-CAP-CAM + 4424 6 2762 2763 2764 2770 # CAO-CAM-CAP-HAT + 4425 7 2767 2761 2762 2763 # CTT-CAT-CAO-CAM + 4426 3 2766 2761 2762 2763 # CAO-CAT-CAO-CAM + 4427 5 2766 2765 2764 2763 # CAO-CAM-CAP-CAM + 4428 8 2763 2764 2765 2771 # CAM-CAP-CAM-HAT + 4429 9 2764 2763 2762 2768 # CAP-CAM-CAO-HAT + 4430 9 2764 2765 2766 2772 # CAP-CAM-CAO-HAT + 4431 8 2765 2764 2763 2769 # CAM-CAP-CAM-HAT + 4432 7 2767 2761 2766 2765 # CTT-CAT-CAO-CAM + 4433 6 2766 2765 2764 2770 # CAO-CAM-CAP-HAT + 4434 4 2766 2761 2762 2768 # CAO-CAT-CAO-HAT + 4435 10 2767 2761 2762 2768 # CTT-CAT-CAO-HAT + 4436 10 2767 2761 2766 2772 # CTT-CAT-CAO-HAT + 4437 11 2768 2762 2763 2769 # HAT-CAO-CAM-HAT + 4438 12 2769 2763 2764 2770 # HAT-CAM-CAP-HAT + 4439 12 2771 2765 2764 2770 # HAT-CAM-CAP-HAT + 4440 11 2772 2766 2765 2771 # HAT-CAO-CAM-HAT + 4441 1 2776 2777 2778 2779 # CAT-CAO-CAM-CAP + 4442 2 2776 2777 2778 2784 # CAT-CAO-CAM-HAT + 4443 1 2776 2781 2780 2779 # CAT-CAO-CAM-CAP + 4444 2 2776 2781 2780 2786 # CAT-CAO-CAM-HAT + 4445 3 2777 2776 2781 2780 # CAO-CAT-CAO-CAM + 4446 4 2777 2776 2781 2787 # CAO-CAT-CAO-HAT + 4447 5 2777 2778 2779 2780 # CAO-CAM-CAP-CAM + 4448 6 2777 2778 2779 2785 # CAO-CAM-CAP-HAT + 4449 7 2782 2776 2777 2778 # CTT-CAT-CAO-CAM + 4450 3 2781 2776 2777 2778 # CAO-CAT-CAO-CAM + 4451 5 2781 2780 2779 2778 # CAO-CAM-CAP-CAM + 4452 8 2778 2779 2780 2786 # CAM-CAP-CAM-HAT + 4453 9 2779 2778 2777 2783 # CAP-CAM-CAO-HAT + 4454 9 2779 2780 2781 2787 # CAP-CAM-CAO-HAT + 4455 8 2780 2779 2778 2784 # CAM-CAP-CAM-HAT + 4456 7 2782 2776 2781 2780 # CTT-CAT-CAO-CAM + 4457 6 2781 2780 2779 2785 # CAO-CAM-CAP-HAT + 4458 4 2781 2776 2777 2783 # CAO-CAT-CAO-HAT + 4459 10 2782 2776 2777 2783 # CTT-CAT-CAO-HAT + 4460 10 2782 2776 2781 2787 # CTT-CAT-CAO-HAT + 4461 11 2783 2777 2778 2784 # HAT-CAO-CAM-HAT + 4462 12 2784 2778 2779 2785 # HAT-CAM-CAP-HAT + 4463 12 2786 2780 2779 2785 # HAT-CAM-CAP-HAT + 4464 11 2787 2781 2780 2786 # HAT-CAO-CAM-HAT + 4465 1 2791 2792 2793 2794 # CAT-CAO-CAM-CAP + 4466 2 2791 2792 2793 2799 # CAT-CAO-CAM-HAT + 4467 1 2791 2796 2795 2794 # CAT-CAO-CAM-CAP + 4468 2 2791 2796 2795 2801 # CAT-CAO-CAM-HAT + 4469 3 2792 2791 2796 2795 # CAO-CAT-CAO-CAM + 4470 4 2792 2791 2796 2802 # CAO-CAT-CAO-HAT + 4471 5 2792 2793 2794 2795 # CAO-CAM-CAP-CAM + 4472 6 2792 2793 2794 2800 # CAO-CAM-CAP-HAT + 4473 7 2797 2791 2792 2793 # CTT-CAT-CAO-CAM + 4474 3 2796 2791 2792 2793 # CAO-CAT-CAO-CAM + 4475 5 2796 2795 2794 2793 # CAO-CAM-CAP-CAM + 4476 8 2793 2794 2795 2801 # CAM-CAP-CAM-HAT + 4477 9 2794 2793 2792 2798 # CAP-CAM-CAO-HAT + 4478 9 2794 2795 2796 2802 # CAP-CAM-CAO-HAT + 4479 8 2795 2794 2793 2799 # CAM-CAP-CAM-HAT + 4480 7 2797 2791 2796 2795 # CTT-CAT-CAO-CAM + 4481 6 2796 2795 2794 2800 # CAO-CAM-CAP-HAT + 4482 4 2796 2791 2792 2798 # CAO-CAT-CAO-HAT + 4483 10 2797 2791 2792 2798 # CTT-CAT-CAO-HAT + 4484 10 2797 2791 2796 2802 # CTT-CAT-CAO-HAT + 4485 11 2798 2792 2793 2799 # HAT-CAO-CAM-HAT + 4486 12 2799 2793 2794 2800 # HAT-CAM-CAP-HAT + 4487 12 2801 2795 2794 2800 # HAT-CAM-CAP-HAT + 4488 11 2802 2796 2795 2801 # HAT-CAO-CAM-HAT + 4489 1 2806 2807 2808 2809 # CAT-CAO-CAM-CAP + 4490 2 2806 2807 2808 2814 # CAT-CAO-CAM-HAT + 4491 1 2806 2811 2810 2809 # CAT-CAO-CAM-CAP + 4492 2 2806 2811 2810 2816 # CAT-CAO-CAM-HAT + 4493 3 2807 2806 2811 2810 # CAO-CAT-CAO-CAM + 4494 4 2807 2806 2811 2817 # CAO-CAT-CAO-HAT + 4495 5 2807 2808 2809 2810 # CAO-CAM-CAP-CAM + 4496 6 2807 2808 2809 2815 # CAO-CAM-CAP-HAT + 4497 7 2812 2806 2807 2808 # CTT-CAT-CAO-CAM + 4498 3 2811 2806 2807 2808 # CAO-CAT-CAO-CAM + 4499 5 2811 2810 2809 2808 # CAO-CAM-CAP-CAM + 4500 8 2808 2809 2810 2816 # CAM-CAP-CAM-HAT + 4501 9 2809 2808 2807 2813 # CAP-CAM-CAO-HAT + 4502 9 2809 2810 2811 2817 # CAP-CAM-CAO-HAT + 4503 8 2810 2809 2808 2814 # CAM-CAP-CAM-HAT + 4504 7 2812 2806 2811 2810 # CTT-CAT-CAO-CAM + 4505 6 2811 2810 2809 2815 # CAO-CAM-CAP-HAT + 4506 4 2811 2806 2807 2813 # CAO-CAT-CAO-HAT + 4507 10 2812 2806 2807 2813 # CTT-CAT-CAO-HAT + 4508 10 2812 2806 2811 2817 # CTT-CAT-CAO-HAT + 4509 11 2813 2807 2808 2814 # HAT-CAO-CAM-HAT + 4510 12 2814 2808 2809 2815 # HAT-CAM-CAP-HAT + 4511 12 2816 2810 2809 2815 # HAT-CAM-CAP-HAT + 4512 11 2817 2811 2810 2816 # HAT-CAO-CAM-HAT + 4513 1 2821 2822 2823 2824 # CAT-CAO-CAM-CAP + 4514 2 2821 2822 2823 2829 # CAT-CAO-CAM-HAT + 4515 1 2821 2826 2825 2824 # CAT-CAO-CAM-CAP + 4516 2 2821 2826 2825 2831 # CAT-CAO-CAM-HAT + 4517 3 2822 2821 2826 2825 # CAO-CAT-CAO-CAM + 4518 4 2822 2821 2826 2832 # CAO-CAT-CAO-HAT + 4519 5 2822 2823 2824 2825 # CAO-CAM-CAP-CAM + 4520 6 2822 2823 2824 2830 # CAO-CAM-CAP-HAT + 4521 7 2827 2821 2822 2823 # CTT-CAT-CAO-CAM + 4522 3 2826 2821 2822 2823 # CAO-CAT-CAO-CAM + 4523 5 2826 2825 2824 2823 # CAO-CAM-CAP-CAM + 4524 8 2823 2824 2825 2831 # CAM-CAP-CAM-HAT + 4525 9 2824 2823 2822 2828 # CAP-CAM-CAO-HAT + 4526 9 2824 2825 2826 2832 # CAP-CAM-CAO-HAT + 4527 8 2825 2824 2823 2829 # CAM-CAP-CAM-HAT + 4528 7 2827 2821 2826 2825 # CTT-CAT-CAO-CAM + 4529 6 2826 2825 2824 2830 # CAO-CAM-CAP-HAT + 4530 4 2826 2821 2822 2828 # CAO-CAT-CAO-HAT + 4531 10 2827 2821 2822 2828 # CTT-CAT-CAO-HAT + 4532 10 2827 2821 2826 2832 # CTT-CAT-CAO-HAT + 4533 11 2828 2822 2823 2829 # HAT-CAO-CAM-HAT + 4534 12 2829 2823 2824 2830 # HAT-CAM-CAP-HAT + 4535 12 2831 2825 2824 2830 # HAT-CAM-CAP-HAT + 4536 11 2832 2826 2825 2831 # HAT-CAO-CAM-HAT + 4537 1 2836 2837 2838 2839 # CAT-CAO-CAM-CAP + 4538 2 2836 2837 2838 2844 # CAT-CAO-CAM-HAT + 4539 1 2836 2841 2840 2839 # CAT-CAO-CAM-CAP + 4540 2 2836 2841 2840 2846 # CAT-CAO-CAM-HAT + 4541 3 2837 2836 2841 2840 # CAO-CAT-CAO-CAM + 4542 4 2837 2836 2841 2847 # CAO-CAT-CAO-HAT + 4543 5 2837 2838 2839 2840 # CAO-CAM-CAP-CAM + 4544 6 2837 2838 2839 2845 # CAO-CAM-CAP-HAT + 4545 7 2842 2836 2837 2838 # CTT-CAT-CAO-CAM + 4546 3 2841 2836 2837 2838 # CAO-CAT-CAO-CAM + 4547 5 2841 2840 2839 2838 # CAO-CAM-CAP-CAM + 4548 8 2838 2839 2840 2846 # CAM-CAP-CAM-HAT + 4549 9 2839 2838 2837 2843 # CAP-CAM-CAO-HAT + 4550 9 2839 2840 2841 2847 # CAP-CAM-CAO-HAT + 4551 8 2840 2839 2838 2844 # CAM-CAP-CAM-HAT + 4552 7 2842 2836 2841 2840 # CTT-CAT-CAO-CAM + 4553 6 2841 2840 2839 2845 # CAO-CAM-CAP-HAT + 4554 4 2841 2836 2837 2843 # CAO-CAT-CAO-HAT + 4555 10 2842 2836 2837 2843 # CTT-CAT-CAO-HAT + 4556 10 2842 2836 2841 2847 # CTT-CAT-CAO-HAT + 4557 11 2843 2837 2838 2844 # HAT-CAO-CAM-HAT + 4558 12 2844 2838 2839 2845 # HAT-CAM-CAP-HAT + 4559 12 2846 2840 2839 2845 # HAT-CAM-CAP-HAT + 4560 11 2847 2841 2840 2846 # HAT-CAO-CAM-HAT + 4561 1 2851 2852 2853 2854 # CAT-CAO-CAM-CAP + 4562 2 2851 2852 2853 2859 # CAT-CAO-CAM-HAT + 4563 1 2851 2856 2855 2854 # CAT-CAO-CAM-CAP + 4564 2 2851 2856 2855 2861 # CAT-CAO-CAM-HAT + 4565 3 2852 2851 2856 2855 # CAO-CAT-CAO-CAM + 4566 4 2852 2851 2856 2862 # CAO-CAT-CAO-HAT + 4567 5 2852 2853 2854 2855 # CAO-CAM-CAP-CAM + 4568 6 2852 2853 2854 2860 # CAO-CAM-CAP-HAT + 4569 7 2857 2851 2852 2853 # CTT-CAT-CAO-CAM + 4570 3 2856 2851 2852 2853 # CAO-CAT-CAO-CAM + 4571 5 2856 2855 2854 2853 # CAO-CAM-CAP-CAM + 4572 8 2853 2854 2855 2861 # CAM-CAP-CAM-HAT + 4573 9 2854 2853 2852 2858 # CAP-CAM-CAO-HAT + 4574 9 2854 2855 2856 2862 # CAP-CAM-CAO-HAT + 4575 8 2855 2854 2853 2859 # CAM-CAP-CAM-HAT + 4576 7 2857 2851 2856 2855 # CTT-CAT-CAO-CAM + 4577 6 2856 2855 2854 2860 # CAO-CAM-CAP-HAT + 4578 4 2856 2851 2852 2858 # CAO-CAT-CAO-HAT + 4579 10 2857 2851 2852 2858 # CTT-CAT-CAO-HAT + 4580 10 2857 2851 2856 2862 # CTT-CAT-CAO-HAT + 4581 11 2858 2852 2853 2859 # HAT-CAO-CAM-HAT + 4582 12 2859 2853 2854 2860 # HAT-CAM-CAP-HAT + 4583 12 2861 2855 2854 2860 # HAT-CAM-CAP-HAT + 4584 11 2862 2856 2855 2861 # HAT-CAO-CAM-HAT + 4585 1 2866 2867 2868 2869 # CAT-CAO-CAM-CAP + 4586 2 2866 2867 2868 2874 # CAT-CAO-CAM-HAT + 4587 1 2866 2871 2870 2869 # CAT-CAO-CAM-CAP + 4588 2 2866 2871 2870 2876 # CAT-CAO-CAM-HAT + 4589 3 2867 2866 2871 2870 # CAO-CAT-CAO-CAM + 4590 4 2867 2866 2871 2877 # CAO-CAT-CAO-HAT + 4591 5 2867 2868 2869 2870 # CAO-CAM-CAP-CAM + 4592 6 2867 2868 2869 2875 # CAO-CAM-CAP-HAT + 4593 7 2872 2866 2867 2868 # CTT-CAT-CAO-CAM + 4594 3 2871 2866 2867 2868 # CAO-CAT-CAO-CAM + 4595 5 2871 2870 2869 2868 # CAO-CAM-CAP-CAM + 4596 8 2868 2869 2870 2876 # CAM-CAP-CAM-HAT + 4597 9 2869 2868 2867 2873 # CAP-CAM-CAO-HAT + 4598 9 2869 2870 2871 2877 # CAP-CAM-CAO-HAT + 4599 8 2870 2869 2868 2874 # CAM-CAP-CAM-HAT + 4600 7 2872 2866 2871 2870 # CTT-CAT-CAO-CAM + 4601 6 2871 2870 2869 2875 # CAO-CAM-CAP-HAT + 4602 4 2871 2866 2867 2873 # CAO-CAT-CAO-HAT + 4603 10 2872 2866 2867 2873 # CTT-CAT-CAO-HAT + 4604 10 2872 2866 2871 2877 # CTT-CAT-CAO-HAT + 4605 11 2873 2867 2868 2874 # HAT-CAO-CAM-HAT + 4606 12 2874 2868 2869 2875 # HAT-CAM-CAP-HAT + 4607 12 2876 2870 2869 2875 # HAT-CAM-CAP-HAT + 4608 11 2877 2871 2870 2876 # HAT-CAO-CAM-HAT + 4609 1 2881 2882 2883 2884 # CAT-CAO-CAM-CAP + 4610 2 2881 2882 2883 2889 # CAT-CAO-CAM-HAT + 4611 1 2881 2886 2885 2884 # CAT-CAO-CAM-CAP + 4612 2 2881 2886 2885 2891 # CAT-CAO-CAM-HAT + 4613 3 2882 2881 2886 2885 # CAO-CAT-CAO-CAM + 4614 4 2882 2881 2886 2892 # CAO-CAT-CAO-HAT + 4615 5 2882 2883 2884 2885 # CAO-CAM-CAP-CAM + 4616 6 2882 2883 2884 2890 # CAO-CAM-CAP-HAT + 4617 7 2887 2881 2882 2883 # CTT-CAT-CAO-CAM + 4618 3 2886 2881 2882 2883 # CAO-CAT-CAO-CAM + 4619 5 2886 2885 2884 2883 # CAO-CAM-CAP-CAM + 4620 8 2883 2884 2885 2891 # CAM-CAP-CAM-HAT + 4621 9 2884 2883 2882 2888 # CAP-CAM-CAO-HAT + 4622 9 2884 2885 2886 2892 # CAP-CAM-CAO-HAT + 4623 8 2885 2884 2883 2889 # CAM-CAP-CAM-HAT + 4624 7 2887 2881 2886 2885 # CTT-CAT-CAO-CAM + 4625 6 2886 2885 2884 2890 # CAO-CAM-CAP-HAT + 4626 4 2886 2881 2882 2888 # CAO-CAT-CAO-HAT + 4627 10 2887 2881 2882 2888 # CTT-CAT-CAO-HAT + 4628 10 2887 2881 2886 2892 # CTT-CAT-CAO-HAT + 4629 11 2888 2882 2883 2889 # HAT-CAO-CAM-HAT + 4630 12 2889 2883 2884 2890 # HAT-CAM-CAP-HAT + 4631 12 2891 2885 2884 2890 # HAT-CAM-CAP-HAT + 4632 11 2892 2886 2885 2891 # HAT-CAO-CAM-HAT + 4633 1 2896 2897 2898 2899 # CAT-CAO-CAM-CAP + 4634 2 2896 2897 2898 2904 # CAT-CAO-CAM-HAT + 4635 1 2896 2901 2900 2899 # CAT-CAO-CAM-CAP + 4636 2 2896 2901 2900 2906 # CAT-CAO-CAM-HAT + 4637 3 2897 2896 2901 2900 # CAO-CAT-CAO-CAM + 4638 4 2897 2896 2901 2907 # CAO-CAT-CAO-HAT + 4639 5 2897 2898 2899 2900 # CAO-CAM-CAP-CAM + 4640 6 2897 2898 2899 2905 # CAO-CAM-CAP-HAT + 4641 7 2902 2896 2897 2898 # CTT-CAT-CAO-CAM + 4642 3 2901 2896 2897 2898 # CAO-CAT-CAO-CAM + 4643 5 2901 2900 2899 2898 # CAO-CAM-CAP-CAM + 4644 8 2898 2899 2900 2906 # CAM-CAP-CAM-HAT + 4645 9 2899 2898 2897 2903 # CAP-CAM-CAO-HAT + 4646 9 2899 2900 2901 2907 # CAP-CAM-CAO-HAT + 4647 8 2900 2899 2898 2904 # CAM-CAP-CAM-HAT + 4648 7 2902 2896 2901 2900 # CTT-CAT-CAO-CAM + 4649 6 2901 2900 2899 2905 # CAO-CAM-CAP-HAT + 4650 4 2901 2896 2897 2903 # CAO-CAT-CAO-HAT + 4651 10 2902 2896 2897 2903 # CTT-CAT-CAO-HAT + 4652 10 2902 2896 2901 2907 # CTT-CAT-CAO-HAT + 4653 11 2903 2897 2898 2904 # HAT-CAO-CAM-HAT + 4654 12 2904 2898 2899 2905 # HAT-CAM-CAP-HAT + 4655 12 2906 2900 2899 2905 # HAT-CAM-CAP-HAT + 4656 11 2907 2901 2900 2906 # HAT-CAO-CAM-HAT + 4657 1 2911 2912 2913 2914 # CAT-CAO-CAM-CAP + 4658 2 2911 2912 2913 2919 # CAT-CAO-CAM-HAT + 4659 1 2911 2916 2915 2914 # CAT-CAO-CAM-CAP + 4660 2 2911 2916 2915 2921 # CAT-CAO-CAM-HAT + 4661 3 2912 2911 2916 2915 # CAO-CAT-CAO-CAM + 4662 4 2912 2911 2916 2922 # CAO-CAT-CAO-HAT + 4663 5 2912 2913 2914 2915 # CAO-CAM-CAP-CAM + 4664 6 2912 2913 2914 2920 # CAO-CAM-CAP-HAT + 4665 7 2917 2911 2912 2913 # CTT-CAT-CAO-CAM + 4666 3 2916 2911 2912 2913 # CAO-CAT-CAO-CAM + 4667 5 2916 2915 2914 2913 # CAO-CAM-CAP-CAM + 4668 8 2913 2914 2915 2921 # CAM-CAP-CAM-HAT + 4669 9 2914 2913 2912 2918 # CAP-CAM-CAO-HAT + 4670 9 2914 2915 2916 2922 # CAP-CAM-CAO-HAT + 4671 8 2915 2914 2913 2919 # CAM-CAP-CAM-HAT + 4672 7 2917 2911 2916 2915 # CTT-CAT-CAO-CAM + 4673 6 2916 2915 2914 2920 # CAO-CAM-CAP-HAT + 4674 4 2916 2911 2912 2918 # CAO-CAT-CAO-HAT + 4675 10 2917 2911 2912 2918 # CTT-CAT-CAO-HAT + 4676 10 2917 2911 2916 2922 # CTT-CAT-CAO-HAT + 4677 11 2918 2912 2913 2919 # HAT-CAO-CAM-HAT + 4678 12 2919 2913 2914 2920 # HAT-CAM-CAP-HAT + 4679 12 2921 2915 2914 2920 # HAT-CAM-CAP-HAT + 4680 11 2922 2916 2915 2921 # HAT-CAO-CAM-HAT + 4681 1 2926 2927 2928 2929 # CAT-CAO-CAM-CAP + 4682 2 2926 2927 2928 2934 # CAT-CAO-CAM-HAT + 4683 1 2926 2931 2930 2929 # CAT-CAO-CAM-CAP + 4684 2 2926 2931 2930 2936 # CAT-CAO-CAM-HAT + 4685 3 2927 2926 2931 2930 # CAO-CAT-CAO-CAM + 4686 4 2927 2926 2931 2937 # CAO-CAT-CAO-HAT + 4687 5 2927 2928 2929 2930 # CAO-CAM-CAP-CAM + 4688 6 2927 2928 2929 2935 # CAO-CAM-CAP-HAT + 4689 7 2932 2926 2927 2928 # CTT-CAT-CAO-CAM + 4690 3 2931 2926 2927 2928 # CAO-CAT-CAO-CAM + 4691 5 2931 2930 2929 2928 # CAO-CAM-CAP-CAM + 4692 8 2928 2929 2930 2936 # CAM-CAP-CAM-HAT + 4693 9 2929 2928 2927 2933 # CAP-CAM-CAO-HAT + 4694 9 2929 2930 2931 2937 # CAP-CAM-CAO-HAT + 4695 8 2930 2929 2928 2934 # CAM-CAP-CAM-HAT + 4696 7 2932 2926 2931 2930 # CTT-CAT-CAO-CAM + 4697 6 2931 2930 2929 2935 # CAO-CAM-CAP-HAT + 4698 4 2931 2926 2927 2933 # CAO-CAT-CAO-HAT + 4699 10 2932 2926 2927 2933 # CTT-CAT-CAO-HAT + 4700 10 2932 2926 2931 2937 # CTT-CAT-CAO-HAT + 4701 11 2933 2927 2928 2934 # HAT-CAO-CAM-HAT + 4702 12 2934 2928 2929 2935 # HAT-CAM-CAP-HAT + 4703 12 2936 2930 2929 2935 # HAT-CAM-CAP-HAT + 4704 11 2937 2931 2930 2936 # HAT-CAO-CAM-HAT + 4705 1 2941 2942 2943 2944 # CAT-CAO-CAM-CAP + 4706 2 2941 2942 2943 2949 # CAT-CAO-CAM-HAT + 4707 1 2941 2946 2945 2944 # CAT-CAO-CAM-CAP + 4708 2 2941 2946 2945 2951 # CAT-CAO-CAM-HAT + 4709 3 2942 2941 2946 2945 # CAO-CAT-CAO-CAM + 4710 4 2942 2941 2946 2952 # CAO-CAT-CAO-HAT + 4711 5 2942 2943 2944 2945 # CAO-CAM-CAP-CAM + 4712 6 2942 2943 2944 2950 # CAO-CAM-CAP-HAT + 4713 7 2947 2941 2942 2943 # CTT-CAT-CAO-CAM + 4714 3 2946 2941 2942 2943 # CAO-CAT-CAO-CAM + 4715 5 2946 2945 2944 2943 # CAO-CAM-CAP-CAM + 4716 8 2943 2944 2945 2951 # CAM-CAP-CAM-HAT + 4717 9 2944 2943 2942 2948 # CAP-CAM-CAO-HAT + 4718 9 2944 2945 2946 2952 # CAP-CAM-CAO-HAT + 4719 8 2945 2944 2943 2949 # CAM-CAP-CAM-HAT + 4720 7 2947 2941 2946 2945 # CTT-CAT-CAO-CAM + 4721 6 2946 2945 2944 2950 # CAO-CAM-CAP-HAT + 4722 4 2946 2941 2942 2948 # CAO-CAT-CAO-HAT + 4723 10 2947 2941 2942 2948 # CTT-CAT-CAO-HAT + 4724 10 2947 2941 2946 2952 # CTT-CAT-CAO-HAT + 4725 11 2948 2942 2943 2949 # HAT-CAO-CAM-HAT + 4726 12 2949 2943 2944 2950 # HAT-CAM-CAP-HAT + 4727 12 2951 2945 2944 2950 # HAT-CAM-CAP-HAT + 4728 11 2952 2946 2945 2951 # HAT-CAO-CAM-HAT + 4729 1 2956 2957 2958 2959 # CAT-CAO-CAM-CAP + 4730 2 2956 2957 2958 2964 # CAT-CAO-CAM-HAT + 4731 1 2956 2961 2960 2959 # CAT-CAO-CAM-CAP + 4732 2 2956 2961 2960 2966 # CAT-CAO-CAM-HAT + 4733 3 2957 2956 2961 2960 # CAO-CAT-CAO-CAM + 4734 4 2957 2956 2961 2967 # CAO-CAT-CAO-HAT + 4735 5 2957 2958 2959 2960 # CAO-CAM-CAP-CAM + 4736 6 2957 2958 2959 2965 # CAO-CAM-CAP-HAT + 4737 7 2962 2956 2957 2958 # CTT-CAT-CAO-CAM + 4738 3 2961 2956 2957 2958 # CAO-CAT-CAO-CAM + 4739 5 2961 2960 2959 2958 # CAO-CAM-CAP-CAM + 4740 8 2958 2959 2960 2966 # CAM-CAP-CAM-HAT + 4741 9 2959 2958 2957 2963 # CAP-CAM-CAO-HAT + 4742 9 2959 2960 2961 2967 # CAP-CAM-CAO-HAT + 4743 8 2960 2959 2958 2964 # CAM-CAP-CAM-HAT + 4744 7 2962 2956 2961 2960 # CTT-CAT-CAO-CAM + 4745 6 2961 2960 2959 2965 # CAO-CAM-CAP-HAT + 4746 4 2961 2956 2957 2963 # CAO-CAT-CAO-HAT + 4747 10 2962 2956 2957 2963 # CTT-CAT-CAO-HAT + 4748 10 2962 2956 2961 2967 # CTT-CAT-CAO-HAT + 4749 11 2963 2957 2958 2964 # HAT-CAO-CAM-HAT + 4750 12 2964 2958 2959 2965 # HAT-CAM-CAP-HAT + 4751 12 2966 2960 2959 2965 # HAT-CAM-CAP-HAT + 4752 11 2967 2961 2960 2966 # HAT-CAO-CAM-HAT + 4753 1 2971 2972 2973 2974 # CAT-CAO-CAM-CAP + 4754 2 2971 2972 2973 2979 # CAT-CAO-CAM-HAT + 4755 1 2971 2976 2975 2974 # CAT-CAO-CAM-CAP + 4756 2 2971 2976 2975 2981 # CAT-CAO-CAM-HAT + 4757 3 2972 2971 2976 2975 # CAO-CAT-CAO-CAM + 4758 4 2972 2971 2976 2982 # CAO-CAT-CAO-HAT + 4759 5 2972 2973 2974 2975 # CAO-CAM-CAP-CAM + 4760 6 2972 2973 2974 2980 # CAO-CAM-CAP-HAT + 4761 7 2977 2971 2972 2973 # CTT-CAT-CAO-CAM + 4762 3 2976 2971 2972 2973 # CAO-CAT-CAO-CAM + 4763 5 2976 2975 2974 2973 # CAO-CAM-CAP-CAM + 4764 8 2973 2974 2975 2981 # CAM-CAP-CAM-HAT + 4765 9 2974 2973 2972 2978 # CAP-CAM-CAO-HAT + 4766 9 2974 2975 2976 2982 # CAP-CAM-CAO-HAT + 4767 8 2975 2974 2973 2979 # CAM-CAP-CAM-HAT + 4768 7 2977 2971 2976 2975 # CTT-CAT-CAO-CAM + 4769 6 2976 2975 2974 2980 # CAO-CAM-CAP-HAT + 4770 4 2976 2971 2972 2978 # CAO-CAT-CAO-HAT + 4771 10 2977 2971 2972 2978 # CTT-CAT-CAO-HAT + 4772 10 2977 2971 2976 2982 # CTT-CAT-CAO-HAT + 4773 11 2978 2972 2973 2979 # HAT-CAO-CAM-HAT + 4774 12 2979 2973 2974 2980 # HAT-CAM-CAP-HAT + 4775 12 2981 2975 2974 2980 # HAT-CAM-CAP-HAT + 4776 11 2982 2976 2975 2981 # HAT-CAO-CAM-HAT + 4777 1 2986 2987 2988 2989 # CAT-CAO-CAM-CAP + 4778 2 2986 2987 2988 2994 # CAT-CAO-CAM-HAT + 4779 1 2986 2991 2990 2989 # CAT-CAO-CAM-CAP + 4780 2 2986 2991 2990 2996 # CAT-CAO-CAM-HAT + 4781 3 2987 2986 2991 2990 # CAO-CAT-CAO-CAM + 4782 4 2987 2986 2991 2997 # CAO-CAT-CAO-HAT + 4783 5 2987 2988 2989 2990 # CAO-CAM-CAP-CAM + 4784 6 2987 2988 2989 2995 # CAO-CAM-CAP-HAT + 4785 7 2992 2986 2987 2988 # CTT-CAT-CAO-CAM + 4786 3 2991 2986 2987 2988 # CAO-CAT-CAO-CAM + 4787 5 2991 2990 2989 2988 # CAO-CAM-CAP-CAM + 4788 8 2988 2989 2990 2996 # CAM-CAP-CAM-HAT + 4789 9 2989 2988 2987 2993 # CAP-CAM-CAO-HAT + 4790 9 2989 2990 2991 2997 # CAP-CAM-CAO-HAT + 4791 8 2990 2989 2988 2994 # CAM-CAP-CAM-HAT + 4792 7 2992 2986 2991 2990 # CTT-CAT-CAO-CAM + 4793 6 2991 2990 2989 2995 # CAO-CAM-CAP-HAT + 4794 4 2991 2986 2987 2993 # CAO-CAT-CAO-HAT + 4795 10 2992 2986 2987 2993 # CTT-CAT-CAO-HAT + 4796 10 2992 2986 2991 2997 # CTT-CAT-CAO-HAT + 4797 11 2993 2987 2988 2994 # HAT-CAO-CAM-HAT + 4798 12 2994 2988 2989 2995 # HAT-CAM-CAP-HAT + 4799 12 2996 2990 2989 2995 # HAT-CAM-CAP-HAT + 4800 11 2997 2991 2990 2996 # HAT-CAO-CAM-HAT + 4801 1 3001 3002 3003 3004 # CAT-CAO-CAM-CAP + 4802 2 3001 3002 3003 3009 # CAT-CAO-CAM-HAT + 4803 1 3001 3006 3005 3004 # CAT-CAO-CAM-CAP + 4804 2 3001 3006 3005 3011 # CAT-CAO-CAM-HAT + 4805 3 3002 3001 3006 3005 # CAO-CAT-CAO-CAM + 4806 4 3002 3001 3006 3012 # CAO-CAT-CAO-HAT + 4807 5 3002 3003 3004 3005 # CAO-CAM-CAP-CAM + 4808 6 3002 3003 3004 3010 # CAO-CAM-CAP-HAT + 4809 7 3007 3001 3002 3003 # CTT-CAT-CAO-CAM + 4810 3 3006 3001 3002 3003 # CAO-CAT-CAO-CAM + 4811 5 3006 3005 3004 3003 # CAO-CAM-CAP-CAM + 4812 8 3003 3004 3005 3011 # CAM-CAP-CAM-HAT + 4813 9 3004 3003 3002 3008 # CAP-CAM-CAO-HAT + 4814 9 3004 3005 3006 3012 # CAP-CAM-CAO-HAT + 4815 8 3005 3004 3003 3009 # CAM-CAP-CAM-HAT + 4816 7 3007 3001 3006 3005 # CTT-CAT-CAO-CAM + 4817 6 3006 3005 3004 3010 # CAO-CAM-CAP-HAT + 4818 4 3006 3001 3002 3008 # CAO-CAT-CAO-HAT + 4819 10 3007 3001 3002 3008 # CTT-CAT-CAO-HAT + 4820 10 3007 3001 3006 3012 # CTT-CAT-CAO-HAT + 4821 11 3008 3002 3003 3009 # HAT-CAO-CAM-HAT + 4822 12 3009 3003 3004 3010 # HAT-CAM-CAP-HAT + 4823 12 3011 3005 3004 3010 # HAT-CAM-CAP-HAT + 4824 11 3012 3006 3005 3011 # HAT-CAO-CAM-HAT + 4825 1 3016 3017 3018 3019 # CAT-CAO-CAM-CAP + 4826 2 3016 3017 3018 3024 # CAT-CAO-CAM-HAT + 4827 1 3016 3021 3020 3019 # CAT-CAO-CAM-CAP + 4828 2 3016 3021 3020 3026 # CAT-CAO-CAM-HAT + 4829 3 3017 3016 3021 3020 # CAO-CAT-CAO-CAM + 4830 4 3017 3016 3021 3027 # CAO-CAT-CAO-HAT + 4831 5 3017 3018 3019 3020 # CAO-CAM-CAP-CAM + 4832 6 3017 3018 3019 3025 # CAO-CAM-CAP-HAT + 4833 7 3022 3016 3017 3018 # CTT-CAT-CAO-CAM + 4834 3 3021 3016 3017 3018 # CAO-CAT-CAO-CAM + 4835 5 3021 3020 3019 3018 # CAO-CAM-CAP-CAM + 4836 8 3018 3019 3020 3026 # CAM-CAP-CAM-HAT + 4837 9 3019 3018 3017 3023 # CAP-CAM-CAO-HAT + 4838 9 3019 3020 3021 3027 # CAP-CAM-CAO-HAT + 4839 8 3020 3019 3018 3024 # CAM-CAP-CAM-HAT + 4840 7 3022 3016 3021 3020 # CTT-CAT-CAO-CAM + 4841 6 3021 3020 3019 3025 # CAO-CAM-CAP-HAT + 4842 4 3021 3016 3017 3023 # CAO-CAT-CAO-HAT + 4843 10 3022 3016 3017 3023 # CTT-CAT-CAO-HAT + 4844 10 3022 3016 3021 3027 # CTT-CAT-CAO-HAT + 4845 11 3023 3017 3018 3024 # HAT-CAO-CAM-HAT + 4846 12 3024 3018 3019 3025 # HAT-CAM-CAP-HAT + 4847 12 3026 3020 3019 3025 # HAT-CAM-CAP-HAT + 4848 11 3027 3021 3020 3026 # HAT-CAO-CAM-HAT + 4849 1 3031 3032 3033 3034 # CAT-CAO-CAM-CAP + 4850 2 3031 3032 3033 3039 # CAT-CAO-CAM-HAT + 4851 1 3031 3036 3035 3034 # CAT-CAO-CAM-CAP + 4852 2 3031 3036 3035 3041 # CAT-CAO-CAM-HAT + 4853 3 3032 3031 3036 3035 # CAO-CAT-CAO-CAM + 4854 4 3032 3031 3036 3042 # CAO-CAT-CAO-HAT + 4855 5 3032 3033 3034 3035 # CAO-CAM-CAP-CAM + 4856 6 3032 3033 3034 3040 # CAO-CAM-CAP-HAT + 4857 7 3037 3031 3032 3033 # CTT-CAT-CAO-CAM + 4858 3 3036 3031 3032 3033 # CAO-CAT-CAO-CAM + 4859 5 3036 3035 3034 3033 # CAO-CAM-CAP-CAM + 4860 8 3033 3034 3035 3041 # CAM-CAP-CAM-HAT + 4861 9 3034 3033 3032 3038 # CAP-CAM-CAO-HAT + 4862 9 3034 3035 3036 3042 # CAP-CAM-CAO-HAT + 4863 8 3035 3034 3033 3039 # CAM-CAP-CAM-HAT + 4864 7 3037 3031 3036 3035 # CTT-CAT-CAO-CAM + 4865 6 3036 3035 3034 3040 # CAO-CAM-CAP-HAT + 4866 4 3036 3031 3032 3038 # CAO-CAT-CAO-HAT + 4867 10 3037 3031 3032 3038 # CTT-CAT-CAO-HAT + 4868 10 3037 3031 3036 3042 # CTT-CAT-CAO-HAT + 4869 11 3038 3032 3033 3039 # HAT-CAO-CAM-HAT + 4870 12 3039 3033 3034 3040 # HAT-CAM-CAP-HAT + 4871 12 3041 3035 3034 3040 # HAT-CAM-CAP-HAT + 4872 11 3042 3036 3035 3041 # HAT-CAO-CAM-HAT + 4873 1 3046 3047 3048 3049 # CAT-CAO-CAM-CAP + 4874 2 3046 3047 3048 3054 # CAT-CAO-CAM-HAT + 4875 1 3046 3051 3050 3049 # CAT-CAO-CAM-CAP + 4876 2 3046 3051 3050 3056 # CAT-CAO-CAM-HAT + 4877 3 3047 3046 3051 3050 # CAO-CAT-CAO-CAM + 4878 4 3047 3046 3051 3057 # CAO-CAT-CAO-HAT + 4879 5 3047 3048 3049 3050 # CAO-CAM-CAP-CAM + 4880 6 3047 3048 3049 3055 # CAO-CAM-CAP-HAT + 4881 7 3052 3046 3047 3048 # CTT-CAT-CAO-CAM + 4882 3 3051 3046 3047 3048 # CAO-CAT-CAO-CAM + 4883 5 3051 3050 3049 3048 # CAO-CAM-CAP-CAM + 4884 8 3048 3049 3050 3056 # CAM-CAP-CAM-HAT + 4885 9 3049 3048 3047 3053 # CAP-CAM-CAO-HAT + 4886 9 3049 3050 3051 3057 # CAP-CAM-CAO-HAT + 4887 8 3050 3049 3048 3054 # CAM-CAP-CAM-HAT + 4888 7 3052 3046 3051 3050 # CTT-CAT-CAO-CAM + 4889 6 3051 3050 3049 3055 # CAO-CAM-CAP-HAT + 4890 4 3051 3046 3047 3053 # CAO-CAT-CAO-HAT + 4891 10 3052 3046 3047 3053 # CTT-CAT-CAO-HAT + 4892 10 3052 3046 3051 3057 # CTT-CAT-CAO-HAT + 4893 11 3053 3047 3048 3054 # HAT-CAO-CAM-HAT + 4894 12 3054 3048 3049 3055 # HAT-CAM-CAP-HAT + 4895 12 3056 3050 3049 3055 # HAT-CAM-CAP-HAT + 4896 11 3057 3051 3050 3056 # HAT-CAO-CAM-HAT + 4897 1 3061 3062 3063 3064 # CAT-CAO-CAM-CAP + 4898 2 3061 3062 3063 3069 # CAT-CAO-CAM-HAT + 4899 1 3061 3066 3065 3064 # CAT-CAO-CAM-CAP + 4900 2 3061 3066 3065 3071 # CAT-CAO-CAM-HAT + 4901 3 3062 3061 3066 3065 # CAO-CAT-CAO-CAM + 4902 4 3062 3061 3066 3072 # CAO-CAT-CAO-HAT + 4903 5 3062 3063 3064 3065 # CAO-CAM-CAP-CAM + 4904 6 3062 3063 3064 3070 # CAO-CAM-CAP-HAT + 4905 7 3067 3061 3062 3063 # CTT-CAT-CAO-CAM + 4906 3 3066 3061 3062 3063 # CAO-CAT-CAO-CAM + 4907 5 3066 3065 3064 3063 # CAO-CAM-CAP-CAM + 4908 8 3063 3064 3065 3071 # CAM-CAP-CAM-HAT + 4909 9 3064 3063 3062 3068 # CAP-CAM-CAO-HAT + 4910 9 3064 3065 3066 3072 # CAP-CAM-CAO-HAT + 4911 8 3065 3064 3063 3069 # CAM-CAP-CAM-HAT + 4912 7 3067 3061 3066 3065 # CTT-CAT-CAO-CAM + 4913 6 3066 3065 3064 3070 # CAO-CAM-CAP-HAT + 4914 4 3066 3061 3062 3068 # CAO-CAT-CAO-HAT + 4915 10 3067 3061 3062 3068 # CTT-CAT-CAO-HAT + 4916 10 3067 3061 3066 3072 # CTT-CAT-CAO-HAT + 4917 11 3068 3062 3063 3069 # HAT-CAO-CAM-HAT + 4918 12 3069 3063 3064 3070 # HAT-CAM-CAP-HAT + 4919 12 3071 3065 3064 3070 # HAT-CAM-CAP-HAT + 4920 11 3072 3066 3065 3071 # HAT-CAO-CAM-HAT + 4921 1 3076 3077 3078 3079 # CAT-CAO-CAM-CAP + 4922 2 3076 3077 3078 3084 # CAT-CAO-CAM-HAT + 4923 1 3076 3081 3080 3079 # CAT-CAO-CAM-CAP + 4924 2 3076 3081 3080 3086 # CAT-CAO-CAM-HAT + 4925 3 3077 3076 3081 3080 # CAO-CAT-CAO-CAM + 4926 4 3077 3076 3081 3087 # CAO-CAT-CAO-HAT + 4927 5 3077 3078 3079 3080 # CAO-CAM-CAP-CAM + 4928 6 3077 3078 3079 3085 # CAO-CAM-CAP-HAT + 4929 7 3082 3076 3077 3078 # CTT-CAT-CAO-CAM + 4930 3 3081 3076 3077 3078 # CAO-CAT-CAO-CAM + 4931 5 3081 3080 3079 3078 # CAO-CAM-CAP-CAM + 4932 8 3078 3079 3080 3086 # CAM-CAP-CAM-HAT + 4933 9 3079 3078 3077 3083 # CAP-CAM-CAO-HAT + 4934 9 3079 3080 3081 3087 # CAP-CAM-CAO-HAT + 4935 8 3080 3079 3078 3084 # CAM-CAP-CAM-HAT + 4936 7 3082 3076 3081 3080 # CTT-CAT-CAO-CAM + 4937 6 3081 3080 3079 3085 # CAO-CAM-CAP-HAT + 4938 4 3081 3076 3077 3083 # CAO-CAT-CAO-HAT + 4939 10 3082 3076 3077 3083 # CTT-CAT-CAO-HAT + 4940 10 3082 3076 3081 3087 # CTT-CAT-CAO-HAT + 4941 11 3083 3077 3078 3084 # HAT-CAO-CAM-HAT + 4942 12 3084 3078 3079 3085 # HAT-CAM-CAP-HAT + 4943 12 3086 3080 3079 3085 # HAT-CAM-CAP-HAT + 4944 11 3087 3081 3080 3086 # HAT-CAO-CAM-HAT + 4945 1 3091 3092 3093 3094 # CAT-CAO-CAM-CAP + 4946 2 3091 3092 3093 3099 # CAT-CAO-CAM-HAT + 4947 1 3091 3096 3095 3094 # CAT-CAO-CAM-CAP + 4948 2 3091 3096 3095 3101 # CAT-CAO-CAM-HAT + 4949 3 3092 3091 3096 3095 # CAO-CAT-CAO-CAM + 4950 4 3092 3091 3096 3102 # CAO-CAT-CAO-HAT + 4951 5 3092 3093 3094 3095 # CAO-CAM-CAP-CAM + 4952 6 3092 3093 3094 3100 # CAO-CAM-CAP-HAT + 4953 7 3097 3091 3092 3093 # CTT-CAT-CAO-CAM + 4954 3 3096 3091 3092 3093 # CAO-CAT-CAO-CAM + 4955 5 3096 3095 3094 3093 # CAO-CAM-CAP-CAM + 4956 8 3093 3094 3095 3101 # CAM-CAP-CAM-HAT + 4957 9 3094 3093 3092 3098 # CAP-CAM-CAO-HAT + 4958 9 3094 3095 3096 3102 # CAP-CAM-CAO-HAT + 4959 8 3095 3094 3093 3099 # CAM-CAP-CAM-HAT + 4960 7 3097 3091 3096 3095 # CTT-CAT-CAO-CAM + 4961 6 3096 3095 3094 3100 # CAO-CAM-CAP-HAT + 4962 4 3096 3091 3092 3098 # CAO-CAT-CAO-HAT + 4963 10 3097 3091 3092 3098 # CTT-CAT-CAO-HAT + 4964 10 3097 3091 3096 3102 # CTT-CAT-CAO-HAT + 4965 11 3098 3092 3093 3099 # HAT-CAO-CAM-HAT + 4966 12 3099 3093 3094 3100 # HAT-CAM-CAP-HAT + 4967 12 3101 3095 3094 3100 # HAT-CAM-CAP-HAT + 4968 11 3102 3096 3095 3101 # HAT-CAO-CAM-HAT + 4969 1 3106 3107 3108 3109 # CAT-CAO-CAM-CAP + 4970 2 3106 3107 3108 3114 # CAT-CAO-CAM-HAT + 4971 1 3106 3111 3110 3109 # CAT-CAO-CAM-CAP + 4972 2 3106 3111 3110 3116 # CAT-CAO-CAM-HAT + 4973 3 3107 3106 3111 3110 # CAO-CAT-CAO-CAM + 4974 4 3107 3106 3111 3117 # CAO-CAT-CAO-HAT + 4975 5 3107 3108 3109 3110 # CAO-CAM-CAP-CAM + 4976 6 3107 3108 3109 3115 # CAO-CAM-CAP-HAT + 4977 7 3112 3106 3107 3108 # CTT-CAT-CAO-CAM + 4978 3 3111 3106 3107 3108 # CAO-CAT-CAO-CAM + 4979 5 3111 3110 3109 3108 # CAO-CAM-CAP-CAM + 4980 8 3108 3109 3110 3116 # CAM-CAP-CAM-HAT + 4981 9 3109 3108 3107 3113 # CAP-CAM-CAO-HAT + 4982 9 3109 3110 3111 3117 # CAP-CAM-CAO-HAT + 4983 8 3110 3109 3108 3114 # CAM-CAP-CAM-HAT + 4984 7 3112 3106 3111 3110 # CTT-CAT-CAO-CAM + 4985 6 3111 3110 3109 3115 # CAO-CAM-CAP-HAT + 4986 4 3111 3106 3107 3113 # CAO-CAT-CAO-HAT + 4987 10 3112 3106 3107 3113 # CTT-CAT-CAO-HAT + 4988 10 3112 3106 3111 3117 # CTT-CAT-CAO-HAT + 4989 11 3113 3107 3108 3114 # HAT-CAO-CAM-HAT + 4990 12 3114 3108 3109 3115 # HAT-CAM-CAP-HAT + 4991 12 3116 3110 3109 3115 # HAT-CAM-CAP-HAT + 4992 11 3117 3111 3110 3116 # HAT-CAO-CAM-HAT + 4993 1 3121 3122 3123 3124 # CAT-CAO-CAM-CAP + 4994 2 3121 3122 3123 3129 # CAT-CAO-CAM-HAT + 4995 1 3121 3126 3125 3124 # CAT-CAO-CAM-CAP + 4996 2 3121 3126 3125 3131 # CAT-CAO-CAM-HAT + 4997 3 3122 3121 3126 3125 # CAO-CAT-CAO-CAM + 4998 4 3122 3121 3126 3132 # CAO-CAT-CAO-HAT + 4999 5 3122 3123 3124 3125 # CAO-CAM-CAP-CAM + 5000 6 3122 3123 3124 3130 # CAO-CAM-CAP-HAT + 5001 7 3127 3121 3122 3123 # CTT-CAT-CAO-CAM + 5002 3 3126 3121 3122 3123 # CAO-CAT-CAO-CAM + 5003 5 3126 3125 3124 3123 # CAO-CAM-CAP-CAM + 5004 8 3123 3124 3125 3131 # CAM-CAP-CAM-HAT + 5005 9 3124 3123 3122 3128 # CAP-CAM-CAO-HAT + 5006 9 3124 3125 3126 3132 # CAP-CAM-CAO-HAT + 5007 8 3125 3124 3123 3129 # CAM-CAP-CAM-HAT + 5008 7 3127 3121 3126 3125 # CTT-CAT-CAO-CAM + 5009 6 3126 3125 3124 3130 # CAO-CAM-CAP-HAT + 5010 4 3126 3121 3122 3128 # CAO-CAT-CAO-HAT + 5011 10 3127 3121 3122 3128 # CTT-CAT-CAO-HAT + 5012 10 3127 3121 3126 3132 # CTT-CAT-CAO-HAT + 5013 11 3128 3122 3123 3129 # HAT-CAO-CAM-HAT + 5014 12 3129 3123 3124 3130 # HAT-CAM-CAP-HAT + 5015 12 3131 3125 3124 3130 # HAT-CAM-CAP-HAT + 5016 11 3132 3126 3125 3131 # HAT-CAO-CAM-HAT + 5017 1 3136 3137 3138 3139 # CAT-CAO-CAM-CAP + 5018 2 3136 3137 3138 3144 # CAT-CAO-CAM-HAT + 5019 1 3136 3141 3140 3139 # CAT-CAO-CAM-CAP + 5020 2 3136 3141 3140 3146 # CAT-CAO-CAM-HAT + 5021 3 3137 3136 3141 3140 # CAO-CAT-CAO-CAM + 5022 4 3137 3136 3141 3147 # CAO-CAT-CAO-HAT + 5023 5 3137 3138 3139 3140 # CAO-CAM-CAP-CAM + 5024 6 3137 3138 3139 3145 # CAO-CAM-CAP-HAT + 5025 7 3142 3136 3137 3138 # CTT-CAT-CAO-CAM + 5026 3 3141 3136 3137 3138 # CAO-CAT-CAO-CAM + 5027 5 3141 3140 3139 3138 # CAO-CAM-CAP-CAM + 5028 8 3138 3139 3140 3146 # CAM-CAP-CAM-HAT + 5029 9 3139 3138 3137 3143 # CAP-CAM-CAO-HAT + 5030 9 3139 3140 3141 3147 # CAP-CAM-CAO-HAT + 5031 8 3140 3139 3138 3144 # CAM-CAP-CAM-HAT + 5032 7 3142 3136 3141 3140 # CTT-CAT-CAO-CAM + 5033 6 3141 3140 3139 3145 # CAO-CAM-CAP-HAT + 5034 4 3141 3136 3137 3143 # CAO-CAT-CAO-HAT + 5035 10 3142 3136 3137 3143 # CTT-CAT-CAO-HAT + 5036 10 3142 3136 3141 3147 # CTT-CAT-CAO-HAT + 5037 11 3143 3137 3138 3144 # HAT-CAO-CAM-HAT + 5038 12 3144 3138 3139 3145 # HAT-CAM-CAP-HAT + 5039 12 3146 3140 3139 3145 # HAT-CAM-CAP-HAT + 5040 11 3147 3141 3140 3146 # HAT-CAO-CAM-HAT + 5041 1 3151 3152 3153 3154 # CAT-CAO-CAM-CAP + 5042 2 3151 3152 3153 3159 # CAT-CAO-CAM-HAT + 5043 1 3151 3156 3155 3154 # CAT-CAO-CAM-CAP + 5044 2 3151 3156 3155 3161 # CAT-CAO-CAM-HAT + 5045 3 3152 3151 3156 3155 # CAO-CAT-CAO-CAM + 5046 4 3152 3151 3156 3162 # CAO-CAT-CAO-HAT + 5047 5 3152 3153 3154 3155 # CAO-CAM-CAP-CAM + 5048 6 3152 3153 3154 3160 # CAO-CAM-CAP-HAT + 5049 7 3157 3151 3152 3153 # CTT-CAT-CAO-CAM + 5050 3 3156 3151 3152 3153 # CAO-CAT-CAO-CAM + 5051 5 3156 3155 3154 3153 # CAO-CAM-CAP-CAM + 5052 8 3153 3154 3155 3161 # CAM-CAP-CAM-HAT + 5053 9 3154 3153 3152 3158 # CAP-CAM-CAO-HAT + 5054 9 3154 3155 3156 3162 # CAP-CAM-CAO-HAT + 5055 8 3155 3154 3153 3159 # CAM-CAP-CAM-HAT + 5056 7 3157 3151 3156 3155 # CTT-CAT-CAO-CAM + 5057 6 3156 3155 3154 3160 # CAO-CAM-CAP-HAT + 5058 4 3156 3151 3152 3158 # CAO-CAT-CAO-HAT + 5059 10 3157 3151 3152 3158 # CTT-CAT-CAO-HAT + 5060 10 3157 3151 3156 3162 # CTT-CAT-CAO-HAT + 5061 11 3158 3152 3153 3159 # HAT-CAO-CAM-HAT + 5062 12 3159 3153 3154 3160 # HAT-CAM-CAP-HAT + 5063 12 3161 3155 3154 3160 # HAT-CAM-CAP-HAT + 5064 11 3162 3156 3155 3161 # HAT-CAO-CAM-HAT + 5065 1 3166 3167 3168 3169 # CAT-CAO-CAM-CAP + 5066 2 3166 3167 3168 3174 # CAT-CAO-CAM-HAT + 5067 1 3166 3171 3170 3169 # CAT-CAO-CAM-CAP + 5068 2 3166 3171 3170 3176 # CAT-CAO-CAM-HAT + 5069 3 3167 3166 3171 3170 # CAO-CAT-CAO-CAM + 5070 4 3167 3166 3171 3177 # CAO-CAT-CAO-HAT + 5071 5 3167 3168 3169 3170 # CAO-CAM-CAP-CAM + 5072 6 3167 3168 3169 3175 # CAO-CAM-CAP-HAT + 5073 7 3172 3166 3167 3168 # CTT-CAT-CAO-CAM + 5074 3 3171 3166 3167 3168 # CAO-CAT-CAO-CAM + 5075 5 3171 3170 3169 3168 # CAO-CAM-CAP-CAM + 5076 8 3168 3169 3170 3176 # CAM-CAP-CAM-HAT + 5077 9 3169 3168 3167 3173 # CAP-CAM-CAO-HAT + 5078 9 3169 3170 3171 3177 # CAP-CAM-CAO-HAT + 5079 8 3170 3169 3168 3174 # CAM-CAP-CAM-HAT + 5080 7 3172 3166 3171 3170 # CTT-CAT-CAO-CAM + 5081 6 3171 3170 3169 3175 # CAO-CAM-CAP-HAT + 5082 4 3171 3166 3167 3173 # CAO-CAT-CAO-HAT + 5083 10 3172 3166 3167 3173 # CTT-CAT-CAO-HAT + 5084 10 3172 3166 3171 3177 # CTT-CAT-CAO-HAT + 5085 11 3173 3167 3168 3174 # HAT-CAO-CAM-HAT + 5086 12 3174 3168 3169 3175 # HAT-CAM-CAP-HAT + 5087 12 3176 3170 3169 3175 # HAT-CAM-CAP-HAT + 5088 11 3177 3171 3170 3176 # HAT-CAO-CAM-HAT + 5089 1 3181 3182 3183 3184 # CAT-CAO-CAM-CAP + 5090 2 3181 3182 3183 3189 # CAT-CAO-CAM-HAT + 5091 1 3181 3186 3185 3184 # CAT-CAO-CAM-CAP + 5092 2 3181 3186 3185 3191 # CAT-CAO-CAM-HAT + 5093 3 3182 3181 3186 3185 # CAO-CAT-CAO-CAM + 5094 4 3182 3181 3186 3192 # CAO-CAT-CAO-HAT + 5095 5 3182 3183 3184 3185 # CAO-CAM-CAP-CAM + 5096 6 3182 3183 3184 3190 # CAO-CAM-CAP-HAT + 5097 7 3187 3181 3182 3183 # CTT-CAT-CAO-CAM + 5098 3 3186 3181 3182 3183 # CAO-CAT-CAO-CAM + 5099 5 3186 3185 3184 3183 # CAO-CAM-CAP-CAM + 5100 8 3183 3184 3185 3191 # CAM-CAP-CAM-HAT + 5101 9 3184 3183 3182 3188 # CAP-CAM-CAO-HAT + 5102 9 3184 3185 3186 3192 # CAP-CAM-CAO-HAT + 5103 8 3185 3184 3183 3189 # CAM-CAP-CAM-HAT + 5104 7 3187 3181 3186 3185 # CTT-CAT-CAO-CAM + 5105 6 3186 3185 3184 3190 # CAO-CAM-CAP-HAT + 5106 4 3186 3181 3182 3188 # CAO-CAT-CAO-HAT + 5107 10 3187 3181 3182 3188 # CTT-CAT-CAO-HAT + 5108 10 3187 3181 3186 3192 # CTT-CAT-CAO-HAT + 5109 11 3188 3182 3183 3189 # HAT-CAO-CAM-HAT + 5110 12 3189 3183 3184 3190 # HAT-CAM-CAP-HAT + 5111 12 3191 3185 3184 3190 # HAT-CAM-CAP-HAT + 5112 11 3192 3186 3185 3191 # HAT-CAO-CAM-HAT + 5113 1 3196 3197 3198 3199 # CAT-CAO-CAM-CAP + 5114 2 3196 3197 3198 3204 # CAT-CAO-CAM-HAT + 5115 1 3196 3201 3200 3199 # CAT-CAO-CAM-CAP + 5116 2 3196 3201 3200 3206 # CAT-CAO-CAM-HAT + 5117 3 3197 3196 3201 3200 # CAO-CAT-CAO-CAM + 5118 4 3197 3196 3201 3207 # CAO-CAT-CAO-HAT + 5119 5 3197 3198 3199 3200 # CAO-CAM-CAP-CAM + 5120 6 3197 3198 3199 3205 # CAO-CAM-CAP-HAT + 5121 7 3202 3196 3197 3198 # CTT-CAT-CAO-CAM + 5122 3 3201 3196 3197 3198 # CAO-CAT-CAO-CAM + 5123 5 3201 3200 3199 3198 # CAO-CAM-CAP-CAM + 5124 8 3198 3199 3200 3206 # CAM-CAP-CAM-HAT + 5125 9 3199 3198 3197 3203 # CAP-CAM-CAO-HAT + 5126 9 3199 3200 3201 3207 # CAP-CAM-CAO-HAT + 5127 8 3200 3199 3198 3204 # CAM-CAP-CAM-HAT + 5128 7 3202 3196 3201 3200 # CTT-CAT-CAO-CAM + 5129 6 3201 3200 3199 3205 # CAO-CAM-CAP-HAT + 5130 4 3201 3196 3197 3203 # CAO-CAT-CAO-HAT + 5131 10 3202 3196 3197 3203 # CTT-CAT-CAO-HAT + 5132 10 3202 3196 3201 3207 # CTT-CAT-CAO-HAT + 5133 11 3203 3197 3198 3204 # HAT-CAO-CAM-HAT + 5134 12 3204 3198 3199 3205 # HAT-CAM-CAP-HAT + 5135 12 3206 3200 3199 3205 # HAT-CAM-CAP-HAT + 5136 11 3207 3201 3200 3206 # HAT-CAO-CAM-HAT + 5137 1 3211 3212 3213 3214 # CAT-CAO-CAM-CAP + 5138 2 3211 3212 3213 3219 # CAT-CAO-CAM-HAT + 5139 1 3211 3216 3215 3214 # CAT-CAO-CAM-CAP + 5140 2 3211 3216 3215 3221 # CAT-CAO-CAM-HAT + 5141 3 3212 3211 3216 3215 # CAO-CAT-CAO-CAM + 5142 4 3212 3211 3216 3222 # CAO-CAT-CAO-HAT + 5143 5 3212 3213 3214 3215 # CAO-CAM-CAP-CAM + 5144 6 3212 3213 3214 3220 # CAO-CAM-CAP-HAT + 5145 7 3217 3211 3212 3213 # CTT-CAT-CAO-CAM + 5146 3 3216 3211 3212 3213 # CAO-CAT-CAO-CAM + 5147 5 3216 3215 3214 3213 # CAO-CAM-CAP-CAM + 5148 8 3213 3214 3215 3221 # CAM-CAP-CAM-HAT + 5149 9 3214 3213 3212 3218 # CAP-CAM-CAO-HAT + 5150 9 3214 3215 3216 3222 # CAP-CAM-CAO-HAT + 5151 8 3215 3214 3213 3219 # CAM-CAP-CAM-HAT + 5152 7 3217 3211 3216 3215 # CTT-CAT-CAO-CAM + 5153 6 3216 3215 3214 3220 # CAO-CAM-CAP-HAT + 5154 4 3216 3211 3212 3218 # CAO-CAT-CAO-HAT + 5155 10 3217 3211 3212 3218 # CTT-CAT-CAO-HAT + 5156 10 3217 3211 3216 3222 # CTT-CAT-CAO-HAT + 5157 11 3218 3212 3213 3219 # HAT-CAO-CAM-HAT + 5158 12 3219 3213 3214 3220 # HAT-CAM-CAP-HAT + 5159 12 3221 3215 3214 3220 # HAT-CAM-CAP-HAT + 5160 11 3222 3216 3215 3221 # HAT-CAO-CAM-HAT + 5161 1 3226 3227 3228 3229 # CAT-CAO-CAM-CAP + 5162 2 3226 3227 3228 3234 # CAT-CAO-CAM-HAT + 5163 1 3226 3231 3230 3229 # CAT-CAO-CAM-CAP + 5164 2 3226 3231 3230 3236 # CAT-CAO-CAM-HAT + 5165 3 3227 3226 3231 3230 # CAO-CAT-CAO-CAM + 5166 4 3227 3226 3231 3237 # CAO-CAT-CAO-HAT + 5167 5 3227 3228 3229 3230 # CAO-CAM-CAP-CAM + 5168 6 3227 3228 3229 3235 # CAO-CAM-CAP-HAT + 5169 7 3232 3226 3227 3228 # CTT-CAT-CAO-CAM + 5170 3 3231 3226 3227 3228 # CAO-CAT-CAO-CAM + 5171 5 3231 3230 3229 3228 # CAO-CAM-CAP-CAM + 5172 8 3228 3229 3230 3236 # CAM-CAP-CAM-HAT + 5173 9 3229 3228 3227 3233 # CAP-CAM-CAO-HAT + 5174 9 3229 3230 3231 3237 # CAP-CAM-CAO-HAT + 5175 8 3230 3229 3228 3234 # CAM-CAP-CAM-HAT + 5176 7 3232 3226 3231 3230 # CTT-CAT-CAO-CAM + 5177 6 3231 3230 3229 3235 # CAO-CAM-CAP-HAT + 5178 4 3231 3226 3227 3233 # CAO-CAT-CAO-HAT + 5179 10 3232 3226 3227 3233 # CTT-CAT-CAO-HAT + 5180 10 3232 3226 3231 3237 # CTT-CAT-CAO-HAT + 5181 11 3233 3227 3228 3234 # HAT-CAO-CAM-HAT + 5182 12 3234 3228 3229 3235 # HAT-CAM-CAP-HAT + 5183 12 3236 3230 3229 3235 # HAT-CAM-CAP-HAT + 5184 11 3237 3231 3230 3236 # HAT-CAO-CAM-HAT + 5185 1 3241 3242 3243 3244 # CAT-CAO-CAM-CAP + 5186 2 3241 3242 3243 3249 # CAT-CAO-CAM-HAT + 5187 1 3241 3246 3245 3244 # CAT-CAO-CAM-CAP + 5188 2 3241 3246 3245 3251 # CAT-CAO-CAM-HAT + 5189 3 3242 3241 3246 3245 # CAO-CAT-CAO-CAM + 5190 4 3242 3241 3246 3252 # CAO-CAT-CAO-HAT + 5191 5 3242 3243 3244 3245 # CAO-CAM-CAP-CAM + 5192 6 3242 3243 3244 3250 # CAO-CAM-CAP-HAT + 5193 7 3247 3241 3242 3243 # CTT-CAT-CAO-CAM + 5194 3 3246 3241 3242 3243 # CAO-CAT-CAO-CAM + 5195 5 3246 3245 3244 3243 # CAO-CAM-CAP-CAM + 5196 8 3243 3244 3245 3251 # CAM-CAP-CAM-HAT + 5197 9 3244 3243 3242 3248 # CAP-CAM-CAO-HAT + 5198 9 3244 3245 3246 3252 # CAP-CAM-CAO-HAT + 5199 8 3245 3244 3243 3249 # CAM-CAP-CAM-HAT + 5200 7 3247 3241 3246 3245 # CTT-CAT-CAO-CAM + 5201 6 3246 3245 3244 3250 # CAO-CAM-CAP-HAT + 5202 4 3246 3241 3242 3248 # CAO-CAT-CAO-HAT + 5203 10 3247 3241 3242 3248 # CTT-CAT-CAO-HAT + 5204 10 3247 3241 3246 3252 # CTT-CAT-CAO-HAT + 5205 11 3248 3242 3243 3249 # HAT-CAO-CAM-HAT + 5206 12 3249 3243 3244 3250 # HAT-CAM-CAP-HAT + 5207 12 3251 3245 3244 3250 # HAT-CAM-CAP-HAT + 5208 11 3252 3246 3245 3251 # HAT-CAO-CAM-HAT + 5209 1 3256 3257 3258 3259 # CAT-CAO-CAM-CAP + 5210 2 3256 3257 3258 3264 # CAT-CAO-CAM-HAT + 5211 1 3256 3261 3260 3259 # CAT-CAO-CAM-CAP + 5212 2 3256 3261 3260 3266 # CAT-CAO-CAM-HAT + 5213 3 3257 3256 3261 3260 # CAO-CAT-CAO-CAM + 5214 4 3257 3256 3261 3267 # CAO-CAT-CAO-HAT + 5215 5 3257 3258 3259 3260 # CAO-CAM-CAP-CAM + 5216 6 3257 3258 3259 3265 # CAO-CAM-CAP-HAT + 5217 7 3262 3256 3257 3258 # CTT-CAT-CAO-CAM + 5218 3 3261 3256 3257 3258 # CAO-CAT-CAO-CAM + 5219 5 3261 3260 3259 3258 # CAO-CAM-CAP-CAM + 5220 8 3258 3259 3260 3266 # CAM-CAP-CAM-HAT + 5221 9 3259 3258 3257 3263 # CAP-CAM-CAO-HAT + 5222 9 3259 3260 3261 3267 # CAP-CAM-CAO-HAT + 5223 8 3260 3259 3258 3264 # CAM-CAP-CAM-HAT + 5224 7 3262 3256 3261 3260 # CTT-CAT-CAO-CAM + 5225 6 3261 3260 3259 3265 # CAO-CAM-CAP-HAT + 5226 4 3261 3256 3257 3263 # CAO-CAT-CAO-HAT + 5227 10 3262 3256 3257 3263 # CTT-CAT-CAO-HAT + 5228 10 3262 3256 3261 3267 # CTT-CAT-CAO-HAT + 5229 11 3263 3257 3258 3264 # HAT-CAO-CAM-HAT + 5230 12 3264 3258 3259 3265 # HAT-CAM-CAP-HAT + 5231 12 3266 3260 3259 3265 # HAT-CAM-CAP-HAT + 5232 11 3267 3261 3260 3266 # HAT-CAO-CAM-HAT + 5233 1 3271 3272 3273 3274 # CAT-CAO-CAM-CAP + 5234 2 3271 3272 3273 3279 # CAT-CAO-CAM-HAT + 5235 1 3271 3276 3275 3274 # CAT-CAO-CAM-CAP + 5236 2 3271 3276 3275 3281 # CAT-CAO-CAM-HAT + 5237 3 3272 3271 3276 3275 # CAO-CAT-CAO-CAM + 5238 4 3272 3271 3276 3282 # CAO-CAT-CAO-HAT + 5239 5 3272 3273 3274 3275 # CAO-CAM-CAP-CAM + 5240 6 3272 3273 3274 3280 # CAO-CAM-CAP-HAT + 5241 7 3277 3271 3272 3273 # CTT-CAT-CAO-CAM + 5242 3 3276 3271 3272 3273 # CAO-CAT-CAO-CAM + 5243 5 3276 3275 3274 3273 # CAO-CAM-CAP-CAM + 5244 8 3273 3274 3275 3281 # CAM-CAP-CAM-HAT + 5245 9 3274 3273 3272 3278 # CAP-CAM-CAO-HAT + 5246 9 3274 3275 3276 3282 # CAP-CAM-CAO-HAT + 5247 8 3275 3274 3273 3279 # CAM-CAP-CAM-HAT + 5248 7 3277 3271 3276 3275 # CTT-CAT-CAO-CAM + 5249 6 3276 3275 3274 3280 # CAO-CAM-CAP-HAT + 5250 4 3276 3271 3272 3278 # CAO-CAT-CAO-HAT + 5251 10 3277 3271 3272 3278 # CTT-CAT-CAO-HAT + 5252 10 3277 3271 3276 3282 # CTT-CAT-CAO-HAT + 5253 11 3278 3272 3273 3279 # HAT-CAO-CAM-HAT + 5254 12 3279 3273 3274 3280 # HAT-CAM-CAP-HAT + 5255 12 3281 3275 3274 3280 # HAT-CAM-CAP-HAT + 5256 11 3282 3276 3275 3281 # HAT-CAO-CAM-HAT + 5257 1 3286 3287 3288 3289 # CAT-CAO-CAM-CAP + 5258 2 3286 3287 3288 3294 # CAT-CAO-CAM-HAT + 5259 1 3286 3291 3290 3289 # CAT-CAO-CAM-CAP + 5260 2 3286 3291 3290 3296 # CAT-CAO-CAM-HAT + 5261 3 3287 3286 3291 3290 # CAO-CAT-CAO-CAM + 5262 4 3287 3286 3291 3297 # CAO-CAT-CAO-HAT + 5263 5 3287 3288 3289 3290 # CAO-CAM-CAP-CAM + 5264 6 3287 3288 3289 3295 # CAO-CAM-CAP-HAT + 5265 7 3292 3286 3287 3288 # CTT-CAT-CAO-CAM + 5266 3 3291 3286 3287 3288 # CAO-CAT-CAO-CAM + 5267 5 3291 3290 3289 3288 # CAO-CAM-CAP-CAM + 5268 8 3288 3289 3290 3296 # CAM-CAP-CAM-HAT + 5269 9 3289 3288 3287 3293 # CAP-CAM-CAO-HAT + 5270 9 3289 3290 3291 3297 # CAP-CAM-CAO-HAT + 5271 8 3290 3289 3288 3294 # CAM-CAP-CAM-HAT + 5272 7 3292 3286 3291 3290 # CTT-CAT-CAO-CAM + 5273 6 3291 3290 3289 3295 # CAO-CAM-CAP-HAT + 5274 4 3291 3286 3287 3293 # CAO-CAT-CAO-HAT + 5275 10 3292 3286 3287 3293 # CTT-CAT-CAO-HAT + 5276 10 3292 3286 3291 3297 # CTT-CAT-CAO-HAT + 5277 11 3293 3287 3288 3294 # HAT-CAO-CAM-HAT + 5278 12 3294 3288 3289 3295 # HAT-CAM-CAP-HAT + 5279 12 3296 3290 3289 3295 # HAT-CAM-CAP-HAT + 5280 11 3297 3291 3290 3296 # HAT-CAO-CAM-HAT + 5281 1 3301 3302 3303 3304 # CAT-CAO-CAM-CAP + 5282 2 3301 3302 3303 3309 # CAT-CAO-CAM-HAT + 5283 1 3301 3306 3305 3304 # CAT-CAO-CAM-CAP + 5284 2 3301 3306 3305 3311 # CAT-CAO-CAM-HAT + 5285 3 3302 3301 3306 3305 # CAO-CAT-CAO-CAM + 5286 4 3302 3301 3306 3312 # CAO-CAT-CAO-HAT + 5287 5 3302 3303 3304 3305 # CAO-CAM-CAP-CAM + 5288 6 3302 3303 3304 3310 # CAO-CAM-CAP-HAT + 5289 7 3307 3301 3302 3303 # CTT-CAT-CAO-CAM + 5290 3 3306 3301 3302 3303 # CAO-CAT-CAO-CAM + 5291 5 3306 3305 3304 3303 # CAO-CAM-CAP-CAM + 5292 8 3303 3304 3305 3311 # CAM-CAP-CAM-HAT + 5293 9 3304 3303 3302 3308 # CAP-CAM-CAO-HAT + 5294 9 3304 3305 3306 3312 # CAP-CAM-CAO-HAT + 5295 8 3305 3304 3303 3309 # CAM-CAP-CAM-HAT + 5296 7 3307 3301 3306 3305 # CTT-CAT-CAO-CAM + 5297 6 3306 3305 3304 3310 # CAO-CAM-CAP-HAT + 5298 4 3306 3301 3302 3308 # CAO-CAT-CAO-HAT + 5299 10 3307 3301 3302 3308 # CTT-CAT-CAO-HAT + 5300 10 3307 3301 3306 3312 # CTT-CAT-CAO-HAT + 5301 11 3308 3302 3303 3309 # HAT-CAO-CAM-HAT + 5302 12 3309 3303 3304 3310 # HAT-CAM-CAP-HAT + 5303 12 3311 3305 3304 3310 # HAT-CAM-CAP-HAT + 5304 11 3312 3306 3305 3311 # HAT-CAO-CAM-HAT + 5305 1 3316 3317 3318 3319 # CAT-CAO-CAM-CAP + 5306 2 3316 3317 3318 3324 # CAT-CAO-CAM-HAT + 5307 1 3316 3321 3320 3319 # CAT-CAO-CAM-CAP + 5308 2 3316 3321 3320 3326 # CAT-CAO-CAM-HAT + 5309 3 3317 3316 3321 3320 # CAO-CAT-CAO-CAM + 5310 4 3317 3316 3321 3327 # CAO-CAT-CAO-HAT + 5311 5 3317 3318 3319 3320 # CAO-CAM-CAP-CAM + 5312 6 3317 3318 3319 3325 # CAO-CAM-CAP-HAT + 5313 7 3322 3316 3317 3318 # CTT-CAT-CAO-CAM + 5314 3 3321 3316 3317 3318 # CAO-CAT-CAO-CAM + 5315 5 3321 3320 3319 3318 # CAO-CAM-CAP-CAM + 5316 8 3318 3319 3320 3326 # CAM-CAP-CAM-HAT + 5317 9 3319 3318 3317 3323 # CAP-CAM-CAO-HAT + 5318 9 3319 3320 3321 3327 # CAP-CAM-CAO-HAT + 5319 8 3320 3319 3318 3324 # CAM-CAP-CAM-HAT + 5320 7 3322 3316 3321 3320 # CTT-CAT-CAO-CAM + 5321 6 3321 3320 3319 3325 # CAO-CAM-CAP-HAT + 5322 4 3321 3316 3317 3323 # CAO-CAT-CAO-HAT + 5323 10 3322 3316 3317 3323 # CTT-CAT-CAO-HAT + 5324 10 3322 3316 3321 3327 # CTT-CAT-CAO-HAT + 5325 11 3323 3317 3318 3324 # HAT-CAO-CAM-HAT + 5326 12 3324 3318 3319 3325 # HAT-CAM-CAP-HAT + 5327 12 3326 3320 3319 3325 # HAT-CAM-CAP-HAT + 5328 11 3327 3321 3320 3326 # HAT-CAO-CAM-HAT + 5329 1 3331 3332 3333 3334 # CAT-CAO-CAM-CAP + 5330 2 3331 3332 3333 3339 # CAT-CAO-CAM-HAT + 5331 1 3331 3336 3335 3334 # CAT-CAO-CAM-CAP + 5332 2 3331 3336 3335 3341 # CAT-CAO-CAM-HAT + 5333 3 3332 3331 3336 3335 # CAO-CAT-CAO-CAM + 5334 4 3332 3331 3336 3342 # CAO-CAT-CAO-HAT + 5335 5 3332 3333 3334 3335 # CAO-CAM-CAP-CAM + 5336 6 3332 3333 3334 3340 # CAO-CAM-CAP-HAT + 5337 7 3337 3331 3332 3333 # CTT-CAT-CAO-CAM + 5338 3 3336 3331 3332 3333 # CAO-CAT-CAO-CAM + 5339 5 3336 3335 3334 3333 # CAO-CAM-CAP-CAM + 5340 8 3333 3334 3335 3341 # CAM-CAP-CAM-HAT + 5341 9 3334 3333 3332 3338 # CAP-CAM-CAO-HAT + 5342 9 3334 3335 3336 3342 # CAP-CAM-CAO-HAT + 5343 8 3335 3334 3333 3339 # CAM-CAP-CAM-HAT + 5344 7 3337 3331 3336 3335 # CTT-CAT-CAO-CAM + 5345 6 3336 3335 3334 3340 # CAO-CAM-CAP-HAT + 5346 4 3336 3331 3332 3338 # CAO-CAT-CAO-HAT + 5347 10 3337 3331 3332 3338 # CTT-CAT-CAO-HAT + 5348 10 3337 3331 3336 3342 # CTT-CAT-CAO-HAT + 5349 11 3338 3332 3333 3339 # HAT-CAO-CAM-HAT + 5350 12 3339 3333 3334 3340 # HAT-CAM-CAP-HAT + 5351 12 3341 3335 3334 3340 # HAT-CAM-CAP-HAT + 5352 11 3342 3336 3335 3341 # HAT-CAO-CAM-HAT + 5353 1 3346 3347 3348 3349 # CAT-CAO-CAM-CAP + 5354 2 3346 3347 3348 3354 # CAT-CAO-CAM-HAT + 5355 1 3346 3351 3350 3349 # CAT-CAO-CAM-CAP + 5356 2 3346 3351 3350 3356 # CAT-CAO-CAM-HAT + 5357 3 3347 3346 3351 3350 # CAO-CAT-CAO-CAM + 5358 4 3347 3346 3351 3357 # CAO-CAT-CAO-HAT + 5359 5 3347 3348 3349 3350 # CAO-CAM-CAP-CAM + 5360 6 3347 3348 3349 3355 # CAO-CAM-CAP-HAT + 5361 7 3352 3346 3347 3348 # CTT-CAT-CAO-CAM + 5362 3 3351 3346 3347 3348 # CAO-CAT-CAO-CAM + 5363 5 3351 3350 3349 3348 # CAO-CAM-CAP-CAM + 5364 8 3348 3349 3350 3356 # CAM-CAP-CAM-HAT + 5365 9 3349 3348 3347 3353 # CAP-CAM-CAO-HAT + 5366 9 3349 3350 3351 3357 # CAP-CAM-CAO-HAT + 5367 8 3350 3349 3348 3354 # CAM-CAP-CAM-HAT + 5368 7 3352 3346 3351 3350 # CTT-CAT-CAO-CAM + 5369 6 3351 3350 3349 3355 # CAO-CAM-CAP-HAT + 5370 4 3351 3346 3347 3353 # CAO-CAT-CAO-HAT + 5371 10 3352 3346 3347 3353 # CTT-CAT-CAO-HAT + 5372 10 3352 3346 3351 3357 # CTT-CAT-CAO-HAT + 5373 11 3353 3347 3348 3354 # HAT-CAO-CAM-HAT + 5374 12 3354 3348 3349 3355 # HAT-CAM-CAP-HAT + 5375 12 3356 3350 3349 3355 # HAT-CAM-CAP-HAT + 5376 11 3357 3351 3350 3356 # HAT-CAO-CAM-HAT + 5377 1 3361 3362 3363 3364 # CAT-CAO-CAM-CAP + 5378 2 3361 3362 3363 3369 # CAT-CAO-CAM-HAT + 5379 1 3361 3366 3365 3364 # CAT-CAO-CAM-CAP + 5380 2 3361 3366 3365 3371 # CAT-CAO-CAM-HAT + 5381 3 3362 3361 3366 3365 # CAO-CAT-CAO-CAM + 5382 4 3362 3361 3366 3372 # CAO-CAT-CAO-HAT + 5383 5 3362 3363 3364 3365 # CAO-CAM-CAP-CAM + 5384 6 3362 3363 3364 3370 # CAO-CAM-CAP-HAT + 5385 7 3367 3361 3362 3363 # CTT-CAT-CAO-CAM + 5386 3 3366 3361 3362 3363 # CAO-CAT-CAO-CAM + 5387 5 3366 3365 3364 3363 # CAO-CAM-CAP-CAM + 5388 8 3363 3364 3365 3371 # CAM-CAP-CAM-HAT + 5389 9 3364 3363 3362 3368 # CAP-CAM-CAO-HAT + 5390 9 3364 3365 3366 3372 # CAP-CAM-CAO-HAT + 5391 8 3365 3364 3363 3369 # CAM-CAP-CAM-HAT + 5392 7 3367 3361 3366 3365 # CTT-CAT-CAO-CAM + 5393 6 3366 3365 3364 3370 # CAO-CAM-CAP-HAT + 5394 4 3366 3361 3362 3368 # CAO-CAT-CAO-HAT + 5395 10 3367 3361 3362 3368 # CTT-CAT-CAO-HAT + 5396 10 3367 3361 3366 3372 # CTT-CAT-CAO-HAT + 5397 11 3368 3362 3363 3369 # HAT-CAO-CAM-HAT + 5398 12 3369 3363 3364 3370 # HAT-CAM-CAP-HAT + 5399 12 3371 3365 3364 3370 # HAT-CAM-CAP-HAT + 5400 11 3372 3366 3365 3371 # HAT-CAO-CAM-HAT + 5401 1 3376 3377 3378 3379 # CAT-CAO-CAM-CAP + 5402 2 3376 3377 3378 3384 # CAT-CAO-CAM-HAT + 5403 1 3376 3381 3380 3379 # CAT-CAO-CAM-CAP + 5404 2 3376 3381 3380 3386 # CAT-CAO-CAM-HAT + 5405 3 3377 3376 3381 3380 # CAO-CAT-CAO-CAM + 5406 4 3377 3376 3381 3387 # CAO-CAT-CAO-HAT + 5407 5 3377 3378 3379 3380 # CAO-CAM-CAP-CAM + 5408 6 3377 3378 3379 3385 # CAO-CAM-CAP-HAT + 5409 7 3382 3376 3377 3378 # CTT-CAT-CAO-CAM + 5410 3 3381 3376 3377 3378 # CAO-CAT-CAO-CAM + 5411 5 3381 3380 3379 3378 # CAO-CAM-CAP-CAM + 5412 8 3378 3379 3380 3386 # CAM-CAP-CAM-HAT + 5413 9 3379 3378 3377 3383 # CAP-CAM-CAO-HAT + 5414 9 3379 3380 3381 3387 # CAP-CAM-CAO-HAT + 5415 8 3380 3379 3378 3384 # CAM-CAP-CAM-HAT + 5416 7 3382 3376 3381 3380 # CTT-CAT-CAO-CAM + 5417 6 3381 3380 3379 3385 # CAO-CAM-CAP-HAT + 5418 4 3381 3376 3377 3383 # CAO-CAT-CAO-HAT + 5419 10 3382 3376 3377 3383 # CTT-CAT-CAO-HAT + 5420 10 3382 3376 3381 3387 # CTT-CAT-CAO-HAT + 5421 11 3383 3377 3378 3384 # HAT-CAO-CAM-HAT + 5422 12 3384 3378 3379 3385 # HAT-CAM-CAP-HAT + 5423 12 3386 3380 3379 3385 # HAT-CAM-CAP-HAT + 5424 11 3387 3381 3380 3386 # HAT-CAO-CAM-HAT + 5425 1 3391 3392 3393 3394 # CAT-CAO-CAM-CAP + 5426 2 3391 3392 3393 3399 # CAT-CAO-CAM-HAT + 5427 1 3391 3396 3395 3394 # CAT-CAO-CAM-CAP + 5428 2 3391 3396 3395 3401 # CAT-CAO-CAM-HAT + 5429 3 3392 3391 3396 3395 # CAO-CAT-CAO-CAM + 5430 4 3392 3391 3396 3402 # CAO-CAT-CAO-HAT + 5431 5 3392 3393 3394 3395 # CAO-CAM-CAP-CAM + 5432 6 3392 3393 3394 3400 # CAO-CAM-CAP-HAT + 5433 7 3397 3391 3392 3393 # CTT-CAT-CAO-CAM + 5434 3 3396 3391 3392 3393 # CAO-CAT-CAO-CAM + 5435 5 3396 3395 3394 3393 # CAO-CAM-CAP-CAM + 5436 8 3393 3394 3395 3401 # CAM-CAP-CAM-HAT + 5437 9 3394 3393 3392 3398 # CAP-CAM-CAO-HAT + 5438 9 3394 3395 3396 3402 # CAP-CAM-CAO-HAT + 5439 8 3395 3394 3393 3399 # CAM-CAP-CAM-HAT + 5440 7 3397 3391 3396 3395 # CTT-CAT-CAO-CAM + 5441 6 3396 3395 3394 3400 # CAO-CAM-CAP-HAT + 5442 4 3396 3391 3392 3398 # CAO-CAT-CAO-HAT + 5443 10 3397 3391 3392 3398 # CTT-CAT-CAO-HAT + 5444 10 3397 3391 3396 3402 # CTT-CAT-CAO-HAT + 5445 11 3398 3392 3393 3399 # HAT-CAO-CAM-HAT + 5446 12 3399 3393 3394 3400 # HAT-CAM-CAP-HAT + 5447 12 3401 3395 3394 3400 # HAT-CAM-CAP-HAT + 5448 11 3402 3396 3395 3401 # HAT-CAO-CAM-HAT + 5449 1 3406 3407 3408 3409 # CAT-CAO-CAM-CAP + 5450 2 3406 3407 3408 3414 # CAT-CAO-CAM-HAT + 5451 1 3406 3411 3410 3409 # CAT-CAO-CAM-CAP + 5452 2 3406 3411 3410 3416 # CAT-CAO-CAM-HAT + 5453 3 3407 3406 3411 3410 # CAO-CAT-CAO-CAM + 5454 4 3407 3406 3411 3417 # CAO-CAT-CAO-HAT + 5455 5 3407 3408 3409 3410 # CAO-CAM-CAP-CAM + 5456 6 3407 3408 3409 3415 # CAO-CAM-CAP-HAT + 5457 7 3412 3406 3407 3408 # CTT-CAT-CAO-CAM + 5458 3 3411 3406 3407 3408 # CAO-CAT-CAO-CAM + 5459 5 3411 3410 3409 3408 # CAO-CAM-CAP-CAM + 5460 8 3408 3409 3410 3416 # CAM-CAP-CAM-HAT + 5461 9 3409 3408 3407 3413 # CAP-CAM-CAO-HAT + 5462 9 3409 3410 3411 3417 # CAP-CAM-CAO-HAT + 5463 8 3410 3409 3408 3414 # CAM-CAP-CAM-HAT + 5464 7 3412 3406 3411 3410 # CTT-CAT-CAO-CAM + 5465 6 3411 3410 3409 3415 # CAO-CAM-CAP-HAT + 5466 4 3411 3406 3407 3413 # CAO-CAT-CAO-HAT + 5467 10 3412 3406 3407 3413 # CTT-CAT-CAO-HAT + 5468 10 3412 3406 3411 3417 # CTT-CAT-CAO-HAT + 5469 11 3413 3407 3408 3414 # HAT-CAO-CAM-HAT + 5470 12 3414 3408 3409 3415 # HAT-CAM-CAP-HAT + 5471 12 3416 3410 3409 3415 # HAT-CAM-CAP-HAT + 5472 11 3417 3411 3410 3416 # HAT-CAO-CAM-HAT + 5473 1 3421 3422 3423 3424 # CAT-CAO-CAM-CAP + 5474 2 3421 3422 3423 3429 # CAT-CAO-CAM-HAT + 5475 1 3421 3426 3425 3424 # CAT-CAO-CAM-CAP + 5476 2 3421 3426 3425 3431 # CAT-CAO-CAM-HAT + 5477 3 3422 3421 3426 3425 # CAO-CAT-CAO-CAM + 5478 4 3422 3421 3426 3432 # CAO-CAT-CAO-HAT + 5479 5 3422 3423 3424 3425 # CAO-CAM-CAP-CAM + 5480 6 3422 3423 3424 3430 # CAO-CAM-CAP-HAT + 5481 7 3427 3421 3422 3423 # CTT-CAT-CAO-CAM + 5482 3 3426 3421 3422 3423 # CAO-CAT-CAO-CAM + 5483 5 3426 3425 3424 3423 # CAO-CAM-CAP-CAM + 5484 8 3423 3424 3425 3431 # CAM-CAP-CAM-HAT + 5485 9 3424 3423 3422 3428 # CAP-CAM-CAO-HAT + 5486 9 3424 3425 3426 3432 # CAP-CAM-CAO-HAT + 5487 8 3425 3424 3423 3429 # CAM-CAP-CAM-HAT + 5488 7 3427 3421 3426 3425 # CTT-CAT-CAO-CAM + 5489 6 3426 3425 3424 3430 # CAO-CAM-CAP-HAT + 5490 4 3426 3421 3422 3428 # CAO-CAT-CAO-HAT + 5491 10 3427 3421 3422 3428 # CTT-CAT-CAO-HAT + 5492 10 3427 3421 3426 3432 # CTT-CAT-CAO-HAT + 5493 11 3428 3422 3423 3429 # HAT-CAO-CAM-HAT + 5494 12 3429 3423 3424 3430 # HAT-CAM-CAP-HAT + 5495 12 3431 3425 3424 3430 # HAT-CAM-CAP-HAT + 5496 11 3432 3426 3425 3431 # HAT-CAO-CAM-HAT + 5497 1 3436 3437 3438 3439 # CAT-CAO-CAM-CAP + 5498 2 3436 3437 3438 3444 # CAT-CAO-CAM-HAT + 5499 1 3436 3441 3440 3439 # CAT-CAO-CAM-CAP + 5500 2 3436 3441 3440 3446 # CAT-CAO-CAM-HAT + 5501 3 3437 3436 3441 3440 # CAO-CAT-CAO-CAM + 5502 4 3437 3436 3441 3447 # CAO-CAT-CAO-HAT + 5503 5 3437 3438 3439 3440 # CAO-CAM-CAP-CAM + 5504 6 3437 3438 3439 3445 # CAO-CAM-CAP-HAT + 5505 7 3442 3436 3437 3438 # CTT-CAT-CAO-CAM + 5506 3 3441 3436 3437 3438 # CAO-CAT-CAO-CAM + 5507 5 3441 3440 3439 3438 # CAO-CAM-CAP-CAM + 5508 8 3438 3439 3440 3446 # CAM-CAP-CAM-HAT + 5509 9 3439 3438 3437 3443 # CAP-CAM-CAO-HAT + 5510 9 3439 3440 3441 3447 # CAP-CAM-CAO-HAT + 5511 8 3440 3439 3438 3444 # CAM-CAP-CAM-HAT + 5512 7 3442 3436 3441 3440 # CTT-CAT-CAO-CAM + 5513 6 3441 3440 3439 3445 # CAO-CAM-CAP-HAT + 5514 4 3441 3436 3437 3443 # CAO-CAT-CAO-HAT + 5515 10 3442 3436 3437 3443 # CTT-CAT-CAO-HAT + 5516 10 3442 3436 3441 3447 # CTT-CAT-CAO-HAT + 5517 11 3443 3437 3438 3444 # HAT-CAO-CAM-HAT + 5518 12 3444 3438 3439 3445 # HAT-CAM-CAP-HAT + 5519 12 3446 3440 3439 3445 # HAT-CAM-CAP-HAT + 5520 11 3447 3441 3440 3446 # HAT-CAO-CAM-HAT + 5521 1 3451 3452 3453 3454 # CAT-CAO-CAM-CAP + 5522 2 3451 3452 3453 3459 # CAT-CAO-CAM-HAT + 5523 1 3451 3456 3455 3454 # CAT-CAO-CAM-CAP + 5524 2 3451 3456 3455 3461 # CAT-CAO-CAM-HAT + 5525 3 3452 3451 3456 3455 # CAO-CAT-CAO-CAM + 5526 4 3452 3451 3456 3462 # CAO-CAT-CAO-HAT + 5527 5 3452 3453 3454 3455 # CAO-CAM-CAP-CAM + 5528 6 3452 3453 3454 3460 # CAO-CAM-CAP-HAT + 5529 7 3457 3451 3452 3453 # CTT-CAT-CAO-CAM + 5530 3 3456 3451 3452 3453 # CAO-CAT-CAO-CAM + 5531 5 3456 3455 3454 3453 # CAO-CAM-CAP-CAM + 5532 8 3453 3454 3455 3461 # CAM-CAP-CAM-HAT + 5533 9 3454 3453 3452 3458 # CAP-CAM-CAO-HAT + 5534 9 3454 3455 3456 3462 # CAP-CAM-CAO-HAT + 5535 8 3455 3454 3453 3459 # CAM-CAP-CAM-HAT + 5536 7 3457 3451 3456 3455 # CTT-CAT-CAO-CAM + 5537 6 3456 3455 3454 3460 # CAO-CAM-CAP-HAT + 5538 4 3456 3451 3452 3458 # CAO-CAT-CAO-HAT + 5539 10 3457 3451 3452 3458 # CTT-CAT-CAO-HAT + 5540 10 3457 3451 3456 3462 # CTT-CAT-CAO-HAT + 5541 11 3458 3452 3453 3459 # HAT-CAO-CAM-HAT + 5542 12 3459 3453 3454 3460 # HAT-CAM-CAP-HAT + 5543 12 3461 3455 3454 3460 # HAT-CAM-CAP-HAT + 5544 11 3462 3456 3455 3461 # HAT-CAO-CAM-HAT + 5545 1 3466 3467 3468 3469 # CAT-CAO-CAM-CAP + 5546 2 3466 3467 3468 3474 # CAT-CAO-CAM-HAT + 5547 1 3466 3471 3470 3469 # CAT-CAO-CAM-CAP + 5548 2 3466 3471 3470 3476 # CAT-CAO-CAM-HAT + 5549 3 3467 3466 3471 3470 # CAO-CAT-CAO-CAM + 5550 4 3467 3466 3471 3477 # CAO-CAT-CAO-HAT + 5551 5 3467 3468 3469 3470 # CAO-CAM-CAP-CAM + 5552 6 3467 3468 3469 3475 # CAO-CAM-CAP-HAT + 5553 7 3472 3466 3467 3468 # CTT-CAT-CAO-CAM + 5554 3 3471 3466 3467 3468 # CAO-CAT-CAO-CAM + 5555 5 3471 3470 3469 3468 # CAO-CAM-CAP-CAM + 5556 8 3468 3469 3470 3476 # CAM-CAP-CAM-HAT + 5557 9 3469 3468 3467 3473 # CAP-CAM-CAO-HAT + 5558 9 3469 3470 3471 3477 # CAP-CAM-CAO-HAT + 5559 8 3470 3469 3468 3474 # CAM-CAP-CAM-HAT + 5560 7 3472 3466 3471 3470 # CTT-CAT-CAO-CAM + 5561 6 3471 3470 3469 3475 # CAO-CAM-CAP-HAT + 5562 4 3471 3466 3467 3473 # CAO-CAT-CAO-HAT + 5563 10 3472 3466 3467 3473 # CTT-CAT-CAO-HAT + 5564 10 3472 3466 3471 3477 # CTT-CAT-CAO-HAT + 5565 11 3473 3467 3468 3474 # HAT-CAO-CAM-HAT + 5566 12 3474 3468 3469 3475 # HAT-CAM-CAP-HAT + 5567 12 3476 3470 3469 3475 # HAT-CAM-CAP-HAT + 5568 11 3477 3471 3470 3476 # HAT-CAO-CAM-HAT + 5569 1 3481 3482 3483 3484 # CAT-CAO-CAM-CAP + 5570 2 3481 3482 3483 3489 # CAT-CAO-CAM-HAT + 5571 1 3481 3486 3485 3484 # CAT-CAO-CAM-CAP + 5572 2 3481 3486 3485 3491 # CAT-CAO-CAM-HAT + 5573 3 3482 3481 3486 3485 # CAO-CAT-CAO-CAM + 5574 4 3482 3481 3486 3492 # CAO-CAT-CAO-HAT + 5575 5 3482 3483 3484 3485 # CAO-CAM-CAP-CAM + 5576 6 3482 3483 3484 3490 # CAO-CAM-CAP-HAT + 5577 7 3487 3481 3482 3483 # CTT-CAT-CAO-CAM + 5578 3 3486 3481 3482 3483 # CAO-CAT-CAO-CAM + 5579 5 3486 3485 3484 3483 # CAO-CAM-CAP-CAM + 5580 8 3483 3484 3485 3491 # CAM-CAP-CAM-HAT + 5581 9 3484 3483 3482 3488 # CAP-CAM-CAO-HAT + 5582 9 3484 3485 3486 3492 # CAP-CAM-CAO-HAT + 5583 8 3485 3484 3483 3489 # CAM-CAP-CAM-HAT + 5584 7 3487 3481 3486 3485 # CTT-CAT-CAO-CAM + 5585 6 3486 3485 3484 3490 # CAO-CAM-CAP-HAT + 5586 4 3486 3481 3482 3488 # CAO-CAT-CAO-HAT + 5587 10 3487 3481 3482 3488 # CTT-CAT-CAO-HAT + 5588 10 3487 3481 3486 3492 # CTT-CAT-CAO-HAT + 5589 11 3488 3482 3483 3489 # HAT-CAO-CAM-HAT + 5590 12 3489 3483 3484 3490 # HAT-CAM-CAP-HAT + 5591 12 3491 3485 3484 3490 # HAT-CAM-CAP-HAT + 5592 11 3492 3486 3485 3491 # HAT-CAO-CAM-HAT + 5593 1 3496 3497 3498 3499 # CAT-CAO-CAM-CAP + 5594 2 3496 3497 3498 3504 # CAT-CAO-CAM-HAT + 5595 1 3496 3501 3500 3499 # CAT-CAO-CAM-CAP + 5596 2 3496 3501 3500 3506 # CAT-CAO-CAM-HAT + 5597 3 3497 3496 3501 3500 # CAO-CAT-CAO-CAM + 5598 4 3497 3496 3501 3507 # CAO-CAT-CAO-HAT + 5599 5 3497 3498 3499 3500 # CAO-CAM-CAP-CAM + 5600 6 3497 3498 3499 3505 # CAO-CAM-CAP-HAT + 5601 7 3502 3496 3497 3498 # CTT-CAT-CAO-CAM + 5602 3 3501 3496 3497 3498 # CAO-CAT-CAO-CAM + 5603 5 3501 3500 3499 3498 # CAO-CAM-CAP-CAM + 5604 8 3498 3499 3500 3506 # CAM-CAP-CAM-HAT + 5605 9 3499 3498 3497 3503 # CAP-CAM-CAO-HAT + 5606 9 3499 3500 3501 3507 # CAP-CAM-CAO-HAT + 5607 8 3500 3499 3498 3504 # CAM-CAP-CAM-HAT + 5608 7 3502 3496 3501 3500 # CTT-CAT-CAO-CAM + 5609 6 3501 3500 3499 3505 # CAO-CAM-CAP-HAT + 5610 4 3501 3496 3497 3503 # CAO-CAT-CAO-HAT + 5611 10 3502 3496 3497 3503 # CTT-CAT-CAO-HAT + 5612 10 3502 3496 3501 3507 # CTT-CAT-CAO-HAT + 5613 11 3503 3497 3498 3504 # HAT-CAO-CAM-HAT + 5614 12 3504 3498 3499 3505 # HAT-CAM-CAP-HAT + 5615 12 3506 3500 3499 3505 # HAT-CAM-CAP-HAT + 5616 11 3507 3501 3500 3506 # HAT-CAO-CAM-HAT + 5617 1 3511 3512 3513 3514 # CAT-CAO-CAM-CAP + 5618 2 3511 3512 3513 3519 # CAT-CAO-CAM-HAT + 5619 1 3511 3516 3515 3514 # CAT-CAO-CAM-CAP + 5620 2 3511 3516 3515 3521 # CAT-CAO-CAM-HAT + 5621 3 3512 3511 3516 3515 # CAO-CAT-CAO-CAM + 5622 4 3512 3511 3516 3522 # CAO-CAT-CAO-HAT + 5623 5 3512 3513 3514 3515 # CAO-CAM-CAP-CAM + 5624 6 3512 3513 3514 3520 # CAO-CAM-CAP-HAT + 5625 7 3517 3511 3512 3513 # CTT-CAT-CAO-CAM + 5626 3 3516 3511 3512 3513 # CAO-CAT-CAO-CAM + 5627 5 3516 3515 3514 3513 # CAO-CAM-CAP-CAM + 5628 8 3513 3514 3515 3521 # CAM-CAP-CAM-HAT + 5629 9 3514 3513 3512 3518 # CAP-CAM-CAO-HAT + 5630 9 3514 3515 3516 3522 # CAP-CAM-CAO-HAT + 5631 8 3515 3514 3513 3519 # CAM-CAP-CAM-HAT + 5632 7 3517 3511 3516 3515 # CTT-CAT-CAO-CAM + 5633 6 3516 3515 3514 3520 # CAO-CAM-CAP-HAT + 5634 4 3516 3511 3512 3518 # CAO-CAT-CAO-HAT + 5635 10 3517 3511 3512 3518 # CTT-CAT-CAO-HAT + 5636 10 3517 3511 3516 3522 # CTT-CAT-CAO-HAT + 5637 11 3518 3512 3513 3519 # HAT-CAO-CAM-HAT + 5638 12 3519 3513 3514 3520 # HAT-CAM-CAP-HAT + 5639 12 3521 3515 3514 3520 # HAT-CAM-CAP-HAT + 5640 11 3522 3516 3515 3521 # HAT-CAO-CAM-HAT + 5641 1 3526 3527 3528 3529 # CAT-CAO-CAM-CAP + 5642 2 3526 3527 3528 3534 # CAT-CAO-CAM-HAT + 5643 1 3526 3531 3530 3529 # CAT-CAO-CAM-CAP + 5644 2 3526 3531 3530 3536 # CAT-CAO-CAM-HAT + 5645 3 3527 3526 3531 3530 # CAO-CAT-CAO-CAM + 5646 4 3527 3526 3531 3537 # CAO-CAT-CAO-HAT + 5647 5 3527 3528 3529 3530 # CAO-CAM-CAP-CAM + 5648 6 3527 3528 3529 3535 # CAO-CAM-CAP-HAT + 5649 7 3532 3526 3527 3528 # CTT-CAT-CAO-CAM + 5650 3 3531 3526 3527 3528 # CAO-CAT-CAO-CAM + 5651 5 3531 3530 3529 3528 # CAO-CAM-CAP-CAM + 5652 8 3528 3529 3530 3536 # CAM-CAP-CAM-HAT + 5653 9 3529 3528 3527 3533 # CAP-CAM-CAO-HAT + 5654 9 3529 3530 3531 3537 # CAP-CAM-CAO-HAT + 5655 8 3530 3529 3528 3534 # CAM-CAP-CAM-HAT + 5656 7 3532 3526 3531 3530 # CTT-CAT-CAO-CAM + 5657 6 3531 3530 3529 3535 # CAO-CAM-CAP-HAT + 5658 4 3531 3526 3527 3533 # CAO-CAT-CAO-HAT + 5659 10 3532 3526 3527 3533 # CTT-CAT-CAO-HAT + 5660 10 3532 3526 3531 3537 # CTT-CAT-CAO-HAT + 5661 11 3533 3527 3528 3534 # HAT-CAO-CAM-HAT + 5662 12 3534 3528 3529 3535 # HAT-CAM-CAP-HAT + 5663 12 3536 3530 3529 3535 # HAT-CAM-CAP-HAT + 5664 11 3537 3531 3530 3536 # HAT-CAO-CAM-HAT + 5665 1 3541 3542 3543 3544 # CAT-CAO-CAM-CAP + 5666 2 3541 3542 3543 3549 # CAT-CAO-CAM-HAT + 5667 1 3541 3546 3545 3544 # CAT-CAO-CAM-CAP + 5668 2 3541 3546 3545 3551 # CAT-CAO-CAM-HAT + 5669 3 3542 3541 3546 3545 # CAO-CAT-CAO-CAM + 5670 4 3542 3541 3546 3552 # CAO-CAT-CAO-HAT + 5671 5 3542 3543 3544 3545 # CAO-CAM-CAP-CAM + 5672 6 3542 3543 3544 3550 # CAO-CAM-CAP-HAT + 5673 7 3547 3541 3542 3543 # CTT-CAT-CAO-CAM + 5674 3 3546 3541 3542 3543 # CAO-CAT-CAO-CAM + 5675 5 3546 3545 3544 3543 # CAO-CAM-CAP-CAM + 5676 8 3543 3544 3545 3551 # CAM-CAP-CAM-HAT + 5677 9 3544 3543 3542 3548 # CAP-CAM-CAO-HAT + 5678 9 3544 3545 3546 3552 # CAP-CAM-CAO-HAT + 5679 8 3545 3544 3543 3549 # CAM-CAP-CAM-HAT + 5680 7 3547 3541 3546 3545 # CTT-CAT-CAO-CAM + 5681 6 3546 3545 3544 3550 # CAO-CAM-CAP-HAT + 5682 4 3546 3541 3542 3548 # CAO-CAT-CAO-HAT + 5683 10 3547 3541 3542 3548 # CTT-CAT-CAO-HAT + 5684 10 3547 3541 3546 3552 # CTT-CAT-CAO-HAT + 5685 11 3548 3542 3543 3549 # HAT-CAO-CAM-HAT + 5686 12 3549 3543 3544 3550 # HAT-CAM-CAP-HAT + 5687 12 3551 3545 3544 3550 # HAT-CAM-CAP-HAT + 5688 11 3552 3546 3545 3551 # HAT-CAO-CAM-HAT + 5689 1 3556 3557 3558 3559 # CAT-CAO-CAM-CAP + 5690 2 3556 3557 3558 3564 # CAT-CAO-CAM-HAT + 5691 1 3556 3561 3560 3559 # CAT-CAO-CAM-CAP + 5692 2 3556 3561 3560 3566 # CAT-CAO-CAM-HAT + 5693 3 3557 3556 3561 3560 # CAO-CAT-CAO-CAM + 5694 4 3557 3556 3561 3567 # CAO-CAT-CAO-HAT + 5695 5 3557 3558 3559 3560 # CAO-CAM-CAP-CAM + 5696 6 3557 3558 3559 3565 # CAO-CAM-CAP-HAT + 5697 7 3562 3556 3557 3558 # CTT-CAT-CAO-CAM + 5698 3 3561 3556 3557 3558 # CAO-CAT-CAO-CAM + 5699 5 3561 3560 3559 3558 # CAO-CAM-CAP-CAM + 5700 8 3558 3559 3560 3566 # CAM-CAP-CAM-HAT + 5701 9 3559 3558 3557 3563 # CAP-CAM-CAO-HAT + 5702 9 3559 3560 3561 3567 # CAP-CAM-CAO-HAT + 5703 8 3560 3559 3558 3564 # CAM-CAP-CAM-HAT + 5704 7 3562 3556 3561 3560 # CTT-CAT-CAO-CAM + 5705 6 3561 3560 3559 3565 # CAO-CAM-CAP-HAT + 5706 4 3561 3556 3557 3563 # CAO-CAT-CAO-HAT + 5707 10 3562 3556 3557 3563 # CTT-CAT-CAO-HAT + 5708 10 3562 3556 3561 3567 # CTT-CAT-CAO-HAT + 5709 11 3563 3557 3558 3564 # HAT-CAO-CAM-HAT + 5710 12 3564 3558 3559 3565 # HAT-CAM-CAP-HAT + 5711 12 3566 3560 3559 3565 # HAT-CAM-CAP-HAT + 5712 11 3567 3561 3560 3566 # HAT-CAO-CAM-HAT + 5713 1 3571 3572 3573 3574 # CAT-CAO-CAM-CAP + 5714 2 3571 3572 3573 3579 # CAT-CAO-CAM-HAT + 5715 1 3571 3576 3575 3574 # CAT-CAO-CAM-CAP + 5716 2 3571 3576 3575 3581 # CAT-CAO-CAM-HAT + 5717 3 3572 3571 3576 3575 # CAO-CAT-CAO-CAM + 5718 4 3572 3571 3576 3582 # CAO-CAT-CAO-HAT + 5719 5 3572 3573 3574 3575 # CAO-CAM-CAP-CAM + 5720 6 3572 3573 3574 3580 # CAO-CAM-CAP-HAT + 5721 7 3577 3571 3572 3573 # CTT-CAT-CAO-CAM + 5722 3 3576 3571 3572 3573 # CAO-CAT-CAO-CAM + 5723 5 3576 3575 3574 3573 # CAO-CAM-CAP-CAM + 5724 8 3573 3574 3575 3581 # CAM-CAP-CAM-HAT + 5725 9 3574 3573 3572 3578 # CAP-CAM-CAO-HAT + 5726 9 3574 3575 3576 3582 # CAP-CAM-CAO-HAT + 5727 8 3575 3574 3573 3579 # CAM-CAP-CAM-HAT + 5728 7 3577 3571 3576 3575 # CTT-CAT-CAO-CAM + 5729 6 3576 3575 3574 3580 # CAO-CAM-CAP-HAT + 5730 4 3576 3571 3572 3578 # CAO-CAT-CAO-HAT + 5731 10 3577 3571 3572 3578 # CTT-CAT-CAO-HAT + 5732 10 3577 3571 3576 3582 # CTT-CAT-CAO-HAT + 5733 11 3578 3572 3573 3579 # HAT-CAO-CAM-HAT + 5734 12 3579 3573 3574 3580 # HAT-CAM-CAP-HAT + 5735 12 3581 3575 3574 3580 # HAT-CAM-CAP-HAT + 5736 11 3582 3576 3575 3581 # HAT-CAO-CAM-HAT + 5737 1 3586 3587 3588 3589 # CAT-CAO-CAM-CAP + 5738 2 3586 3587 3588 3594 # CAT-CAO-CAM-HAT + 5739 1 3586 3591 3590 3589 # CAT-CAO-CAM-CAP + 5740 2 3586 3591 3590 3596 # CAT-CAO-CAM-HAT + 5741 3 3587 3586 3591 3590 # CAO-CAT-CAO-CAM + 5742 4 3587 3586 3591 3597 # CAO-CAT-CAO-HAT + 5743 5 3587 3588 3589 3590 # CAO-CAM-CAP-CAM + 5744 6 3587 3588 3589 3595 # CAO-CAM-CAP-HAT + 5745 7 3592 3586 3587 3588 # CTT-CAT-CAO-CAM + 5746 3 3591 3586 3587 3588 # CAO-CAT-CAO-CAM + 5747 5 3591 3590 3589 3588 # CAO-CAM-CAP-CAM + 5748 8 3588 3589 3590 3596 # CAM-CAP-CAM-HAT + 5749 9 3589 3588 3587 3593 # CAP-CAM-CAO-HAT + 5750 9 3589 3590 3591 3597 # CAP-CAM-CAO-HAT + 5751 8 3590 3589 3588 3594 # CAM-CAP-CAM-HAT + 5752 7 3592 3586 3591 3590 # CTT-CAT-CAO-CAM + 5753 6 3591 3590 3589 3595 # CAO-CAM-CAP-HAT + 5754 4 3591 3586 3587 3593 # CAO-CAT-CAO-HAT + 5755 10 3592 3586 3587 3593 # CTT-CAT-CAO-HAT + 5756 10 3592 3586 3591 3597 # CTT-CAT-CAO-HAT + 5757 11 3593 3587 3588 3594 # HAT-CAO-CAM-HAT + 5758 12 3594 3588 3589 3595 # HAT-CAM-CAP-HAT + 5759 12 3596 3590 3589 3595 # HAT-CAM-CAP-HAT + 5760 11 3597 3591 3590 3596 # HAT-CAO-CAM-HAT + 5761 1 3601 3602 3603 3604 # CAT-CAO-CAM-CAP + 5762 2 3601 3602 3603 3609 # CAT-CAO-CAM-HAT + 5763 1 3601 3606 3605 3604 # CAT-CAO-CAM-CAP + 5764 2 3601 3606 3605 3611 # CAT-CAO-CAM-HAT + 5765 3 3602 3601 3606 3605 # CAO-CAT-CAO-CAM + 5766 4 3602 3601 3606 3612 # CAO-CAT-CAO-HAT + 5767 5 3602 3603 3604 3605 # CAO-CAM-CAP-CAM + 5768 6 3602 3603 3604 3610 # CAO-CAM-CAP-HAT + 5769 7 3607 3601 3602 3603 # CTT-CAT-CAO-CAM + 5770 3 3606 3601 3602 3603 # CAO-CAT-CAO-CAM + 5771 5 3606 3605 3604 3603 # CAO-CAM-CAP-CAM + 5772 8 3603 3604 3605 3611 # CAM-CAP-CAM-HAT + 5773 9 3604 3603 3602 3608 # CAP-CAM-CAO-HAT + 5774 9 3604 3605 3606 3612 # CAP-CAM-CAO-HAT + 5775 8 3605 3604 3603 3609 # CAM-CAP-CAM-HAT + 5776 7 3607 3601 3606 3605 # CTT-CAT-CAO-CAM + 5777 6 3606 3605 3604 3610 # CAO-CAM-CAP-HAT + 5778 4 3606 3601 3602 3608 # CAO-CAT-CAO-HAT + 5779 10 3607 3601 3602 3608 # CTT-CAT-CAO-HAT + 5780 10 3607 3601 3606 3612 # CTT-CAT-CAO-HAT + 5781 11 3608 3602 3603 3609 # HAT-CAO-CAM-HAT + 5782 12 3609 3603 3604 3610 # HAT-CAM-CAP-HAT + 5783 12 3611 3605 3604 3610 # HAT-CAM-CAP-HAT + 5784 11 3612 3606 3605 3611 # HAT-CAO-CAM-HAT + 5785 1 3616 3617 3618 3619 # CAT-CAO-CAM-CAP + 5786 2 3616 3617 3618 3624 # CAT-CAO-CAM-HAT + 5787 1 3616 3621 3620 3619 # CAT-CAO-CAM-CAP + 5788 2 3616 3621 3620 3626 # CAT-CAO-CAM-HAT + 5789 3 3617 3616 3621 3620 # CAO-CAT-CAO-CAM + 5790 4 3617 3616 3621 3627 # CAO-CAT-CAO-HAT + 5791 5 3617 3618 3619 3620 # CAO-CAM-CAP-CAM + 5792 6 3617 3618 3619 3625 # CAO-CAM-CAP-HAT + 5793 7 3622 3616 3617 3618 # CTT-CAT-CAO-CAM + 5794 3 3621 3616 3617 3618 # CAO-CAT-CAO-CAM + 5795 5 3621 3620 3619 3618 # CAO-CAM-CAP-CAM + 5796 8 3618 3619 3620 3626 # CAM-CAP-CAM-HAT + 5797 9 3619 3618 3617 3623 # CAP-CAM-CAO-HAT + 5798 9 3619 3620 3621 3627 # CAP-CAM-CAO-HAT + 5799 8 3620 3619 3618 3624 # CAM-CAP-CAM-HAT + 5800 7 3622 3616 3621 3620 # CTT-CAT-CAO-CAM + 5801 6 3621 3620 3619 3625 # CAO-CAM-CAP-HAT + 5802 4 3621 3616 3617 3623 # CAO-CAT-CAO-HAT + 5803 10 3622 3616 3617 3623 # CTT-CAT-CAO-HAT + 5804 10 3622 3616 3621 3627 # CTT-CAT-CAO-HAT + 5805 11 3623 3617 3618 3624 # HAT-CAO-CAM-HAT + 5806 12 3624 3618 3619 3625 # HAT-CAM-CAP-HAT + 5807 12 3626 3620 3619 3625 # HAT-CAM-CAP-HAT + 5808 11 3627 3621 3620 3626 # HAT-CAO-CAM-HAT + 5809 1 3631 3632 3633 3634 # CAT-CAO-CAM-CAP + 5810 2 3631 3632 3633 3639 # CAT-CAO-CAM-HAT + 5811 1 3631 3636 3635 3634 # CAT-CAO-CAM-CAP + 5812 2 3631 3636 3635 3641 # CAT-CAO-CAM-HAT + 5813 3 3632 3631 3636 3635 # CAO-CAT-CAO-CAM + 5814 4 3632 3631 3636 3642 # CAO-CAT-CAO-HAT + 5815 5 3632 3633 3634 3635 # CAO-CAM-CAP-CAM + 5816 6 3632 3633 3634 3640 # CAO-CAM-CAP-HAT + 5817 7 3637 3631 3632 3633 # CTT-CAT-CAO-CAM + 5818 3 3636 3631 3632 3633 # CAO-CAT-CAO-CAM + 5819 5 3636 3635 3634 3633 # CAO-CAM-CAP-CAM + 5820 8 3633 3634 3635 3641 # CAM-CAP-CAM-HAT + 5821 9 3634 3633 3632 3638 # CAP-CAM-CAO-HAT + 5822 9 3634 3635 3636 3642 # CAP-CAM-CAO-HAT + 5823 8 3635 3634 3633 3639 # CAM-CAP-CAM-HAT + 5824 7 3637 3631 3636 3635 # CTT-CAT-CAO-CAM + 5825 6 3636 3635 3634 3640 # CAO-CAM-CAP-HAT + 5826 4 3636 3631 3632 3638 # CAO-CAT-CAO-HAT + 5827 10 3637 3631 3632 3638 # CTT-CAT-CAO-HAT + 5828 10 3637 3631 3636 3642 # CTT-CAT-CAO-HAT + 5829 11 3638 3632 3633 3639 # HAT-CAO-CAM-HAT + 5830 12 3639 3633 3634 3640 # HAT-CAM-CAP-HAT + 5831 12 3641 3635 3634 3640 # HAT-CAM-CAP-HAT + 5832 11 3642 3636 3635 3641 # HAT-CAO-CAM-HAT + 5833 1 3646 3647 3648 3649 # CAT-CAO-CAM-CAP + 5834 2 3646 3647 3648 3654 # CAT-CAO-CAM-HAT + 5835 1 3646 3651 3650 3649 # CAT-CAO-CAM-CAP + 5836 2 3646 3651 3650 3656 # CAT-CAO-CAM-HAT + 5837 3 3647 3646 3651 3650 # CAO-CAT-CAO-CAM + 5838 4 3647 3646 3651 3657 # CAO-CAT-CAO-HAT + 5839 5 3647 3648 3649 3650 # CAO-CAM-CAP-CAM + 5840 6 3647 3648 3649 3655 # CAO-CAM-CAP-HAT + 5841 7 3652 3646 3647 3648 # CTT-CAT-CAO-CAM + 5842 3 3651 3646 3647 3648 # CAO-CAT-CAO-CAM + 5843 5 3651 3650 3649 3648 # CAO-CAM-CAP-CAM + 5844 8 3648 3649 3650 3656 # CAM-CAP-CAM-HAT + 5845 9 3649 3648 3647 3653 # CAP-CAM-CAO-HAT + 5846 9 3649 3650 3651 3657 # CAP-CAM-CAO-HAT + 5847 8 3650 3649 3648 3654 # CAM-CAP-CAM-HAT + 5848 7 3652 3646 3651 3650 # CTT-CAT-CAO-CAM + 5849 6 3651 3650 3649 3655 # CAO-CAM-CAP-HAT + 5850 4 3651 3646 3647 3653 # CAO-CAT-CAO-HAT + 5851 10 3652 3646 3647 3653 # CTT-CAT-CAO-HAT + 5852 10 3652 3646 3651 3657 # CTT-CAT-CAO-HAT + 5853 11 3653 3647 3648 3654 # HAT-CAO-CAM-HAT + 5854 12 3654 3648 3649 3655 # HAT-CAM-CAP-HAT + 5855 12 3656 3650 3649 3655 # HAT-CAM-CAP-HAT + 5856 11 3657 3651 3650 3656 # HAT-CAO-CAM-HAT + 5857 1 3661 3662 3663 3664 # CAT-CAO-CAM-CAP + 5858 2 3661 3662 3663 3669 # CAT-CAO-CAM-HAT + 5859 1 3661 3666 3665 3664 # CAT-CAO-CAM-CAP + 5860 2 3661 3666 3665 3671 # CAT-CAO-CAM-HAT + 5861 3 3662 3661 3666 3665 # CAO-CAT-CAO-CAM + 5862 4 3662 3661 3666 3672 # CAO-CAT-CAO-HAT + 5863 5 3662 3663 3664 3665 # CAO-CAM-CAP-CAM + 5864 6 3662 3663 3664 3670 # CAO-CAM-CAP-HAT + 5865 7 3667 3661 3662 3663 # CTT-CAT-CAO-CAM + 5866 3 3666 3661 3662 3663 # CAO-CAT-CAO-CAM + 5867 5 3666 3665 3664 3663 # CAO-CAM-CAP-CAM + 5868 8 3663 3664 3665 3671 # CAM-CAP-CAM-HAT + 5869 9 3664 3663 3662 3668 # CAP-CAM-CAO-HAT + 5870 9 3664 3665 3666 3672 # CAP-CAM-CAO-HAT + 5871 8 3665 3664 3663 3669 # CAM-CAP-CAM-HAT + 5872 7 3667 3661 3666 3665 # CTT-CAT-CAO-CAM + 5873 6 3666 3665 3664 3670 # CAO-CAM-CAP-HAT + 5874 4 3666 3661 3662 3668 # CAO-CAT-CAO-HAT + 5875 10 3667 3661 3662 3668 # CTT-CAT-CAO-HAT + 5876 10 3667 3661 3666 3672 # CTT-CAT-CAO-HAT + 5877 11 3668 3662 3663 3669 # HAT-CAO-CAM-HAT + 5878 12 3669 3663 3664 3670 # HAT-CAM-CAP-HAT + 5879 12 3671 3665 3664 3670 # HAT-CAM-CAP-HAT + 5880 11 3672 3666 3665 3671 # HAT-CAO-CAM-HAT + 5881 1 3676 3677 3678 3679 # CAT-CAO-CAM-CAP + 5882 2 3676 3677 3678 3684 # CAT-CAO-CAM-HAT + 5883 1 3676 3681 3680 3679 # CAT-CAO-CAM-CAP + 5884 2 3676 3681 3680 3686 # CAT-CAO-CAM-HAT + 5885 3 3677 3676 3681 3680 # CAO-CAT-CAO-CAM + 5886 4 3677 3676 3681 3687 # CAO-CAT-CAO-HAT + 5887 5 3677 3678 3679 3680 # CAO-CAM-CAP-CAM + 5888 6 3677 3678 3679 3685 # CAO-CAM-CAP-HAT + 5889 7 3682 3676 3677 3678 # CTT-CAT-CAO-CAM + 5890 3 3681 3676 3677 3678 # CAO-CAT-CAO-CAM + 5891 5 3681 3680 3679 3678 # CAO-CAM-CAP-CAM + 5892 8 3678 3679 3680 3686 # CAM-CAP-CAM-HAT + 5893 9 3679 3678 3677 3683 # CAP-CAM-CAO-HAT + 5894 9 3679 3680 3681 3687 # CAP-CAM-CAO-HAT + 5895 8 3680 3679 3678 3684 # CAM-CAP-CAM-HAT + 5896 7 3682 3676 3681 3680 # CTT-CAT-CAO-CAM + 5897 6 3681 3680 3679 3685 # CAO-CAM-CAP-HAT + 5898 4 3681 3676 3677 3683 # CAO-CAT-CAO-HAT + 5899 10 3682 3676 3677 3683 # CTT-CAT-CAO-HAT + 5900 10 3682 3676 3681 3687 # CTT-CAT-CAO-HAT + 5901 11 3683 3677 3678 3684 # HAT-CAO-CAM-HAT + 5902 12 3684 3678 3679 3685 # HAT-CAM-CAP-HAT + 5903 12 3686 3680 3679 3685 # HAT-CAM-CAP-HAT + 5904 11 3687 3681 3680 3686 # HAT-CAO-CAM-HAT + 5905 1 3691 3692 3693 3694 # CAT-CAO-CAM-CAP + 5906 2 3691 3692 3693 3699 # CAT-CAO-CAM-HAT + 5907 1 3691 3696 3695 3694 # CAT-CAO-CAM-CAP + 5908 2 3691 3696 3695 3701 # CAT-CAO-CAM-HAT + 5909 3 3692 3691 3696 3695 # CAO-CAT-CAO-CAM + 5910 4 3692 3691 3696 3702 # CAO-CAT-CAO-HAT + 5911 5 3692 3693 3694 3695 # CAO-CAM-CAP-CAM + 5912 6 3692 3693 3694 3700 # CAO-CAM-CAP-HAT + 5913 7 3697 3691 3692 3693 # CTT-CAT-CAO-CAM + 5914 3 3696 3691 3692 3693 # CAO-CAT-CAO-CAM + 5915 5 3696 3695 3694 3693 # CAO-CAM-CAP-CAM + 5916 8 3693 3694 3695 3701 # CAM-CAP-CAM-HAT + 5917 9 3694 3693 3692 3698 # CAP-CAM-CAO-HAT + 5918 9 3694 3695 3696 3702 # CAP-CAM-CAO-HAT + 5919 8 3695 3694 3693 3699 # CAM-CAP-CAM-HAT + 5920 7 3697 3691 3696 3695 # CTT-CAT-CAO-CAM + 5921 6 3696 3695 3694 3700 # CAO-CAM-CAP-HAT + 5922 4 3696 3691 3692 3698 # CAO-CAT-CAO-HAT + 5923 10 3697 3691 3692 3698 # CTT-CAT-CAO-HAT + 5924 10 3697 3691 3696 3702 # CTT-CAT-CAO-HAT + 5925 11 3698 3692 3693 3699 # HAT-CAO-CAM-HAT + 5926 12 3699 3693 3694 3700 # HAT-CAM-CAP-HAT + 5927 12 3701 3695 3694 3700 # HAT-CAM-CAP-HAT + 5928 11 3702 3696 3695 3701 # HAT-CAO-CAM-HAT + 5929 1 3706 3707 3708 3709 # CAT-CAO-CAM-CAP + 5930 2 3706 3707 3708 3714 # CAT-CAO-CAM-HAT + 5931 1 3706 3711 3710 3709 # CAT-CAO-CAM-CAP + 5932 2 3706 3711 3710 3716 # CAT-CAO-CAM-HAT + 5933 3 3707 3706 3711 3710 # CAO-CAT-CAO-CAM + 5934 4 3707 3706 3711 3717 # CAO-CAT-CAO-HAT + 5935 5 3707 3708 3709 3710 # CAO-CAM-CAP-CAM + 5936 6 3707 3708 3709 3715 # CAO-CAM-CAP-HAT + 5937 7 3712 3706 3707 3708 # CTT-CAT-CAO-CAM + 5938 3 3711 3706 3707 3708 # CAO-CAT-CAO-CAM + 5939 5 3711 3710 3709 3708 # CAO-CAM-CAP-CAM + 5940 8 3708 3709 3710 3716 # CAM-CAP-CAM-HAT + 5941 9 3709 3708 3707 3713 # CAP-CAM-CAO-HAT + 5942 9 3709 3710 3711 3717 # CAP-CAM-CAO-HAT + 5943 8 3710 3709 3708 3714 # CAM-CAP-CAM-HAT + 5944 7 3712 3706 3711 3710 # CTT-CAT-CAO-CAM + 5945 6 3711 3710 3709 3715 # CAO-CAM-CAP-HAT + 5946 4 3711 3706 3707 3713 # CAO-CAT-CAO-HAT + 5947 10 3712 3706 3707 3713 # CTT-CAT-CAO-HAT + 5948 10 3712 3706 3711 3717 # CTT-CAT-CAO-HAT + 5949 11 3713 3707 3708 3714 # HAT-CAO-CAM-HAT + 5950 12 3714 3708 3709 3715 # HAT-CAM-CAP-HAT + 5951 12 3716 3710 3709 3715 # HAT-CAM-CAP-HAT + 5952 11 3717 3711 3710 3716 # HAT-CAO-CAM-HAT + 5953 1 3721 3722 3723 3724 # CAT-CAO-CAM-CAP + 5954 2 3721 3722 3723 3729 # CAT-CAO-CAM-HAT + 5955 1 3721 3726 3725 3724 # CAT-CAO-CAM-CAP + 5956 2 3721 3726 3725 3731 # CAT-CAO-CAM-HAT + 5957 3 3722 3721 3726 3725 # CAO-CAT-CAO-CAM + 5958 4 3722 3721 3726 3732 # CAO-CAT-CAO-HAT + 5959 5 3722 3723 3724 3725 # CAO-CAM-CAP-CAM + 5960 6 3722 3723 3724 3730 # CAO-CAM-CAP-HAT + 5961 7 3727 3721 3722 3723 # CTT-CAT-CAO-CAM + 5962 3 3726 3721 3722 3723 # CAO-CAT-CAO-CAM + 5963 5 3726 3725 3724 3723 # CAO-CAM-CAP-CAM + 5964 8 3723 3724 3725 3731 # CAM-CAP-CAM-HAT + 5965 9 3724 3723 3722 3728 # CAP-CAM-CAO-HAT + 5966 9 3724 3725 3726 3732 # CAP-CAM-CAO-HAT + 5967 8 3725 3724 3723 3729 # CAM-CAP-CAM-HAT + 5968 7 3727 3721 3726 3725 # CTT-CAT-CAO-CAM + 5969 6 3726 3725 3724 3730 # CAO-CAM-CAP-HAT + 5970 4 3726 3721 3722 3728 # CAO-CAT-CAO-HAT + 5971 10 3727 3721 3722 3728 # CTT-CAT-CAO-HAT + 5972 10 3727 3721 3726 3732 # CTT-CAT-CAO-HAT + 5973 11 3728 3722 3723 3729 # HAT-CAO-CAM-HAT + 5974 12 3729 3723 3724 3730 # HAT-CAM-CAP-HAT + 5975 12 3731 3725 3724 3730 # HAT-CAM-CAP-HAT + 5976 11 3732 3726 3725 3731 # HAT-CAO-CAM-HAT + 5977 1 3736 3737 3738 3739 # CAT-CAO-CAM-CAP + 5978 2 3736 3737 3738 3744 # CAT-CAO-CAM-HAT + 5979 1 3736 3741 3740 3739 # CAT-CAO-CAM-CAP + 5980 2 3736 3741 3740 3746 # CAT-CAO-CAM-HAT + 5981 3 3737 3736 3741 3740 # CAO-CAT-CAO-CAM + 5982 4 3737 3736 3741 3747 # CAO-CAT-CAO-HAT + 5983 5 3737 3738 3739 3740 # CAO-CAM-CAP-CAM + 5984 6 3737 3738 3739 3745 # CAO-CAM-CAP-HAT + 5985 7 3742 3736 3737 3738 # CTT-CAT-CAO-CAM + 5986 3 3741 3736 3737 3738 # CAO-CAT-CAO-CAM + 5987 5 3741 3740 3739 3738 # CAO-CAM-CAP-CAM + 5988 8 3738 3739 3740 3746 # CAM-CAP-CAM-HAT + 5989 9 3739 3738 3737 3743 # CAP-CAM-CAO-HAT + 5990 9 3739 3740 3741 3747 # CAP-CAM-CAO-HAT + 5991 8 3740 3739 3738 3744 # CAM-CAP-CAM-HAT + 5992 7 3742 3736 3741 3740 # CTT-CAT-CAO-CAM + 5993 6 3741 3740 3739 3745 # CAO-CAM-CAP-HAT + 5994 4 3741 3736 3737 3743 # CAO-CAT-CAO-HAT + 5995 10 3742 3736 3737 3743 # CTT-CAT-CAO-HAT + 5996 10 3742 3736 3741 3747 # CTT-CAT-CAO-HAT + 5997 11 3743 3737 3738 3744 # HAT-CAO-CAM-HAT + 5998 12 3744 3738 3739 3745 # HAT-CAM-CAP-HAT + 5999 12 3746 3740 3739 3745 # HAT-CAM-CAP-HAT + 6000 11 3747 3741 3740 3746 # HAT-CAO-CAM-HAT + +Impropers + + 1 1 2 6 1 7 # CAO-CAO-CAT-CTT + 2 2 1 3 2 8 # CAT-CAM-CAO-HAT + 3 3 2 4 3 9 # CAO-CAP-CAM-HAT + 4 4 3 5 4 10 # CAM-CAM-CAP-HAT + 5 3 6 4 5 11 # CAO-CAP-CAM-HAT + 6 2 1 5 6 12 # CAT-CAM-CAO-HAT + 7 1 17 21 16 22 # CAO-CAO-CAT-CTT + 8 2 16 18 17 23 # CAT-CAM-CAO-HAT + 9 3 17 19 18 24 # CAO-CAP-CAM-HAT + 10 4 18 20 19 25 # CAM-CAM-CAP-HAT + 11 3 21 19 20 26 # CAO-CAP-CAM-HAT + 12 2 16 20 21 27 # CAT-CAM-CAO-HAT + 13 1 32 36 31 37 # CAO-CAO-CAT-CTT + 14 2 31 33 32 38 # CAT-CAM-CAO-HAT + 15 3 32 34 33 39 # CAO-CAP-CAM-HAT + 16 4 33 35 34 40 # CAM-CAM-CAP-HAT + 17 3 36 34 35 41 # CAO-CAP-CAM-HAT + 18 2 31 35 36 42 # CAT-CAM-CAO-HAT + 19 1 47 51 46 52 # CAO-CAO-CAT-CTT + 20 2 46 48 47 53 # CAT-CAM-CAO-HAT + 21 3 47 49 48 54 # CAO-CAP-CAM-HAT + 22 4 48 50 49 55 # CAM-CAM-CAP-HAT + 23 3 51 49 50 56 # CAO-CAP-CAM-HAT + 24 2 46 50 51 57 # CAT-CAM-CAO-HAT + 25 1 62 66 61 67 # CAO-CAO-CAT-CTT + 26 2 61 63 62 68 # CAT-CAM-CAO-HAT + 27 3 62 64 63 69 # CAO-CAP-CAM-HAT + 28 4 63 65 64 70 # CAM-CAM-CAP-HAT + 29 3 66 64 65 71 # CAO-CAP-CAM-HAT + 30 2 61 65 66 72 # CAT-CAM-CAO-HAT + 31 1 77 81 76 82 # CAO-CAO-CAT-CTT + 32 2 76 78 77 83 # CAT-CAM-CAO-HAT + 33 3 77 79 78 84 # CAO-CAP-CAM-HAT + 34 4 78 80 79 85 # CAM-CAM-CAP-HAT + 35 3 81 79 80 86 # CAO-CAP-CAM-HAT + 36 2 76 80 81 87 # CAT-CAM-CAO-HAT + 37 1 92 96 91 97 # CAO-CAO-CAT-CTT + 38 2 91 93 92 98 # CAT-CAM-CAO-HAT + 39 3 92 94 93 99 # CAO-CAP-CAM-HAT + 40 4 93 95 94 100 # CAM-CAM-CAP-HAT + 41 3 96 94 95 101 # CAO-CAP-CAM-HAT + 42 2 91 95 96 102 # CAT-CAM-CAO-HAT + 43 1 107 111 106 112 # CAO-CAO-CAT-CTT + 44 2 106 108 107 113 # CAT-CAM-CAO-HAT + 45 3 107 109 108 114 # CAO-CAP-CAM-HAT + 46 4 108 110 109 115 # CAM-CAM-CAP-HAT + 47 3 111 109 110 116 # CAO-CAP-CAM-HAT + 48 2 106 110 111 117 # CAT-CAM-CAO-HAT + 49 1 122 126 121 127 # CAO-CAO-CAT-CTT + 50 2 121 123 122 128 # CAT-CAM-CAO-HAT + 51 3 122 124 123 129 # CAO-CAP-CAM-HAT + 52 4 123 125 124 130 # CAM-CAM-CAP-HAT + 53 3 126 124 125 131 # CAO-CAP-CAM-HAT + 54 2 121 125 126 132 # CAT-CAM-CAO-HAT + 55 1 137 141 136 142 # CAO-CAO-CAT-CTT + 56 2 136 138 137 143 # CAT-CAM-CAO-HAT + 57 3 137 139 138 144 # CAO-CAP-CAM-HAT + 58 4 138 140 139 145 # CAM-CAM-CAP-HAT + 59 3 141 139 140 146 # CAO-CAP-CAM-HAT + 60 2 136 140 141 147 # CAT-CAM-CAO-HAT + 61 1 152 156 151 157 # CAO-CAO-CAT-CTT + 62 2 151 153 152 158 # CAT-CAM-CAO-HAT + 63 3 152 154 153 159 # CAO-CAP-CAM-HAT + 64 4 153 155 154 160 # CAM-CAM-CAP-HAT + 65 3 156 154 155 161 # CAO-CAP-CAM-HAT + 66 2 151 155 156 162 # CAT-CAM-CAO-HAT + 67 1 167 171 166 172 # CAO-CAO-CAT-CTT + 68 2 166 168 167 173 # CAT-CAM-CAO-HAT + 69 3 167 169 168 174 # CAO-CAP-CAM-HAT + 70 4 168 170 169 175 # CAM-CAM-CAP-HAT + 71 3 171 169 170 176 # CAO-CAP-CAM-HAT + 72 2 166 170 171 177 # CAT-CAM-CAO-HAT + 73 1 182 186 181 187 # CAO-CAO-CAT-CTT + 74 2 181 183 182 188 # CAT-CAM-CAO-HAT + 75 3 182 184 183 189 # CAO-CAP-CAM-HAT + 76 4 183 185 184 190 # CAM-CAM-CAP-HAT + 77 3 186 184 185 191 # CAO-CAP-CAM-HAT + 78 2 181 185 186 192 # CAT-CAM-CAO-HAT + 79 1 197 201 196 202 # CAO-CAO-CAT-CTT + 80 2 196 198 197 203 # CAT-CAM-CAO-HAT + 81 3 197 199 198 204 # CAO-CAP-CAM-HAT + 82 4 198 200 199 205 # CAM-CAM-CAP-HAT + 83 3 201 199 200 206 # CAO-CAP-CAM-HAT + 84 2 196 200 201 207 # CAT-CAM-CAO-HAT + 85 1 212 216 211 217 # CAO-CAO-CAT-CTT + 86 2 211 213 212 218 # CAT-CAM-CAO-HAT + 87 3 212 214 213 219 # CAO-CAP-CAM-HAT + 88 4 213 215 214 220 # CAM-CAM-CAP-HAT + 89 3 216 214 215 221 # CAO-CAP-CAM-HAT + 90 2 211 215 216 222 # CAT-CAM-CAO-HAT + 91 1 227 231 226 232 # CAO-CAO-CAT-CTT + 92 2 226 228 227 233 # CAT-CAM-CAO-HAT + 93 3 227 229 228 234 # CAO-CAP-CAM-HAT + 94 4 228 230 229 235 # CAM-CAM-CAP-HAT + 95 3 231 229 230 236 # CAO-CAP-CAM-HAT + 96 2 226 230 231 237 # CAT-CAM-CAO-HAT + 97 1 242 246 241 247 # CAO-CAO-CAT-CTT + 98 2 241 243 242 248 # CAT-CAM-CAO-HAT + 99 3 242 244 243 249 # CAO-CAP-CAM-HAT + 100 4 243 245 244 250 # CAM-CAM-CAP-HAT + 101 3 246 244 245 251 # CAO-CAP-CAM-HAT + 102 2 241 245 246 252 # CAT-CAM-CAO-HAT + 103 1 257 261 256 262 # CAO-CAO-CAT-CTT + 104 2 256 258 257 263 # CAT-CAM-CAO-HAT + 105 3 257 259 258 264 # CAO-CAP-CAM-HAT + 106 4 258 260 259 265 # CAM-CAM-CAP-HAT + 107 3 261 259 260 266 # CAO-CAP-CAM-HAT + 108 2 256 260 261 267 # CAT-CAM-CAO-HAT + 109 1 272 276 271 277 # CAO-CAO-CAT-CTT + 110 2 271 273 272 278 # CAT-CAM-CAO-HAT + 111 3 272 274 273 279 # CAO-CAP-CAM-HAT + 112 4 273 275 274 280 # CAM-CAM-CAP-HAT + 113 3 276 274 275 281 # CAO-CAP-CAM-HAT + 114 2 271 275 276 282 # CAT-CAM-CAO-HAT + 115 1 287 291 286 292 # CAO-CAO-CAT-CTT + 116 2 286 288 287 293 # CAT-CAM-CAO-HAT + 117 3 287 289 288 294 # CAO-CAP-CAM-HAT + 118 4 288 290 289 295 # CAM-CAM-CAP-HAT + 119 3 291 289 290 296 # CAO-CAP-CAM-HAT + 120 2 286 290 291 297 # CAT-CAM-CAO-HAT + 121 1 302 306 301 307 # CAO-CAO-CAT-CTT + 122 2 301 303 302 308 # CAT-CAM-CAO-HAT + 123 3 302 304 303 309 # CAO-CAP-CAM-HAT + 124 4 303 305 304 310 # CAM-CAM-CAP-HAT + 125 3 306 304 305 311 # CAO-CAP-CAM-HAT + 126 2 301 305 306 312 # CAT-CAM-CAO-HAT + 127 1 317 321 316 322 # CAO-CAO-CAT-CTT + 128 2 316 318 317 323 # CAT-CAM-CAO-HAT + 129 3 317 319 318 324 # CAO-CAP-CAM-HAT + 130 4 318 320 319 325 # CAM-CAM-CAP-HAT + 131 3 321 319 320 326 # CAO-CAP-CAM-HAT + 132 2 316 320 321 327 # CAT-CAM-CAO-HAT + 133 1 332 336 331 337 # CAO-CAO-CAT-CTT + 134 2 331 333 332 338 # CAT-CAM-CAO-HAT + 135 3 332 334 333 339 # CAO-CAP-CAM-HAT + 136 4 333 335 334 340 # CAM-CAM-CAP-HAT + 137 3 336 334 335 341 # CAO-CAP-CAM-HAT + 138 2 331 335 336 342 # CAT-CAM-CAO-HAT + 139 1 347 351 346 352 # CAO-CAO-CAT-CTT + 140 2 346 348 347 353 # CAT-CAM-CAO-HAT + 141 3 347 349 348 354 # CAO-CAP-CAM-HAT + 142 4 348 350 349 355 # CAM-CAM-CAP-HAT + 143 3 351 349 350 356 # CAO-CAP-CAM-HAT + 144 2 346 350 351 357 # CAT-CAM-CAO-HAT + 145 1 362 366 361 367 # CAO-CAO-CAT-CTT + 146 2 361 363 362 368 # CAT-CAM-CAO-HAT + 147 3 362 364 363 369 # CAO-CAP-CAM-HAT + 148 4 363 365 364 370 # CAM-CAM-CAP-HAT + 149 3 366 364 365 371 # CAO-CAP-CAM-HAT + 150 2 361 365 366 372 # CAT-CAM-CAO-HAT + 151 1 377 381 376 382 # CAO-CAO-CAT-CTT + 152 2 376 378 377 383 # CAT-CAM-CAO-HAT + 153 3 377 379 378 384 # CAO-CAP-CAM-HAT + 154 4 378 380 379 385 # CAM-CAM-CAP-HAT + 155 3 381 379 380 386 # CAO-CAP-CAM-HAT + 156 2 376 380 381 387 # CAT-CAM-CAO-HAT + 157 1 392 396 391 397 # CAO-CAO-CAT-CTT + 158 2 391 393 392 398 # CAT-CAM-CAO-HAT + 159 3 392 394 393 399 # CAO-CAP-CAM-HAT + 160 4 393 395 394 400 # CAM-CAM-CAP-HAT + 161 3 396 394 395 401 # CAO-CAP-CAM-HAT + 162 2 391 395 396 402 # CAT-CAM-CAO-HAT + 163 1 407 411 406 412 # CAO-CAO-CAT-CTT + 164 2 406 408 407 413 # CAT-CAM-CAO-HAT + 165 3 407 409 408 414 # CAO-CAP-CAM-HAT + 166 4 408 410 409 415 # CAM-CAM-CAP-HAT + 167 3 411 409 410 416 # CAO-CAP-CAM-HAT + 168 2 406 410 411 417 # CAT-CAM-CAO-HAT + 169 1 422 426 421 427 # CAO-CAO-CAT-CTT + 170 2 421 423 422 428 # CAT-CAM-CAO-HAT + 171 3 422 424 423 429 # CAO-CAP-CAM-HAT + 172 4 423 425 424 430 # CAM-CAM-CAP-HAT + 173 3 426 424 425 431 # CAO-CAP-CAM-HAT + 174 2 421 425 426 432 # CAT-CAM-CAO-HAT + 175 1 437 441 436 442 # CAO-CAO-CAT-CTT + 176 2 436 438 437 443 # CAT-CAM-CAO-HAT + 177 3 437 439 438 444 # CAO-CAP-CAM-HAT + 178 4 438 440 439 445 # CAM-CAM-CAP-HAT + 179 3 441 439 440 446 # CAO-CAP-CAM-HAT + 180 2 436 440 441 447 # CAT-CAM-CAO-HAT + 181 1 452 456 451 457 # CAO-CAO-CAT-CTT + 182 2 451 453 452 458 # CAT-CAM-CAO-HAT + 183 3 452 454 453 459 # CAO-CAP-CAM-HAT + 184 4 453 455 454 460 # CAM-CAM-CAP-HAT + 185 3 456 454 455 461 # CAO-CAP-CAM-HAT + 186 2 451 455 456 462 # CAT-CAM-CAO-HAT + 187 1 467 471 466 472 # CAO-CAO-CAT-CTT + 188 2 466 468 467 473 # CAT-CAM-CAO-HAT + 189 3 467 469 468 474 # CAO-CAP-CAM-HAT + 190 4 468 470 469 475 # CAM-CAM-CAP-HAT + 191 3 471 469 470 476 # CAO-CAP-CAM-HAT + 192 2 466 470 471 477 # CAT-CAM-CAO-HAT + 193 1 482 486 481 487 # CAO-CAO-CAT-CTT + 194 2 481 483 482 488 # CAT-CAM-CAO-HAT + 195 3 482 484 483 489 # CAO-CAP-CAM-HAT + 196 4 483 485 484 490 # CAM-CAM-CAP-HAT + 197 3 486 484 485 491 # CAO-CAP-CAM-HAT + 198 2 481 485 486 492 # CAT-CAM-CAO-HAT + 199 1 497 501 496 502 # CAO-CAO-CAT-CTT + 200 2 496 498 497 503 # CAT-CAM-CAO-HAT + 201 3 497 499 498 504 # CAO-CAP-CAM-HAT + 202 4 498 500 499 505 # CAM-CAM-CAP-HAT + 203 3 501 499 500 506 # CAO-CAP-CAM-HAT + 204 2 496 500 501 507 # CAT-CAM-CAO-HAT + 205 1 512 516 511 517 # CAO-CAO-CAT-CTT + 206 2 511 513 512 518 # CAT-CAM-CAO-HAT + 207 3 512 514 513 519 # CAO-CAP-CAM-HAT + 208 4 513 515 514 520 # CAM-CAM-CAP-HAT + 209 3 516 514 515 521 # CAO-CAP-CAM-HAT + 210 2 511 515 516 522 # CAT-CAM-CAO-HAT + 211 1 527 531 526 532 # CAO-CAO-CAT-CTT + 212 2 526 528 527 533 # CAT-CAM-CAO-HAT + 213 3 527 529 528 534 # CAO-CAP-CAM-HAT + 214 4 528 530 529 535 # CAM-CAM-CAP-HAT + 215 3 531 529 530 536 # CAO-CAP-CAM-HAT + 216 2 526 530 531 537 # CAT-CAM-CAO-HAT + 217 1 542 546 541 547 # CAO-CAO-CAT-CTT + 218 2 541 543 542 548 # CAT-CAM-CAO-HAT + 219 3 542 544 543 549 # CAO-CAP-CAM-HAT + 220 4 543 545 544 550 # CAM-CAM-CAP-HAT + 221 3 546 544 545 551 # CAO-CAP-CAM-HAT + 222 2 541 545 546 552 # CAT-CAM-CAO-HAT + 223 1 557 561 556 562 # CAO-CAO-CAT-CTT + 224 2 556 558 557 563 # CAT-CAM-CAO-HAT + 225 3 557 559 558 564 # CAO-CAP-CAM-HAT + 226 4 558 560 559 565 # CAM-CAM-CAP-HAT + 227 3 561 559 560 566 # CAO-CAP-CAM-HAT + 228 2 556 560 561 567 # CAT-CAM-CAO-HAT + 229 1 572 576 571 577 # CAO-CAO-CAT-CTT + 230 2 571 573 572 578 # CAT-CAM-CAO-HAT + 231 3 572 574 573 579 # CAO-CAP-CAM-HAT + 232 4 573 575 574 580 # CAM-CAM-CAP-HAT + 233 3 576 574 575 581 # CAO-CAP-CAM-HAT + 234 2 571 575 576 582 # CAT-CAM-CAO-HAT + 235 1 587 591 586 592 # CAO-CAO-CAT-CTT + 236 2 586 588 587 593 # CAT-CAM-CAO-HAT + 237 3 587 589 588 594 # CAO-CAP-CAM-HAT + 238 4 588 590 589 595 # CAM-CAM-CAP-HAT + 239 3 591 589 590 596 # CAO-CAP-CAM-HAT + 240 2 586 590 591 597 # CAT-CAM-CAO-HAT + 241 1 602 606 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1666 1672 # CAO-CAO-CAT-CTT + 668 2 1666 1668 1667 1673 # CAT-CAM-CAO-HAT + 669 3 1667 1669 1668 1674 # CAO-CAP-CAM-HAT + 670 4 1668 1670 1669 1675 # CAM-CAM-CAP-HAT + 671 3 1671 1669 1670 1676 # CAO-CAP-CAM-HAT + 672 2 1666 1670 1671 1677 # CAT-CAM-CAO-HAT + 673 1 1682 1686 1681 1687 # CAO-CAO-CAT-CTT + 674 2 1681 1683 1682 1688 # CAT-CAM-CAO-HAT + 675 3 1682 1684 1683 1689 # CAO-CAP-CAM-HAT + 676 4 1683 1685 1684 1690 # CAM-CAM-CAP-HAT + 677 3 1686 1684 1685 1691 # CAO-CAP-CAM-HAT + 678 2 1681 1685 1686 1692 # CAT-CAM-CAO-HAT + 679 1 1697 1701 1696 1702 # CAO-CAO-CAT-CTT + 680 2 1696 1698 1697 1703 # CAT-CAM-CAO-HAT + 681 3 1697 1699 1698 1704 # CAO-CAP-CAM-HAT + 682 4 1698 1700 1699 1705 # CAM-CAM-CAP-HAT + 683 3 1701 1699 1700 1706 # CAO-CAP-CAM-HAT + 684 2 1696 1700 1701 1707 # CAT-CAM-CAO-HAT + 685 1 1712 1716 1711 1717 # CAO-CAO-CAT-CTT + 686 2 1711 1713 1712 1718 # CAT-CAM-CAO-HAT + 687 3 1712 1714 1713 1719 # CAO-CAP-CAM-HAT + 688 4 1713 1715 1714 1720 # CAM-CAM-CAP-HAT + 689 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1821 1827 # CAT-CAM-CAO-HAT + 733 1 1832 1836 1831 1837 # CAO-CAO-CAT-CTT + 734 2 1831 1833 1832 1838 # CAT-CAM-CAO-HAT + 735 3 1832 1834 1833 1839 # CAO-CAP-CAM-HAT + 736 4 1833 1835 1834 1840 # CAM-CAM-CAP-HAT + 737 3 1836 1834 1835 1841 # CAO-CAP-CAM-HAT + 738 2 1831 1835 1836 1842 # CAT-CAM-CAO-HAT + 739 1 1847 1851 1846 1852 # CAO-CAO-CAT-CTT + 740 2 1846 1848 1847 1853 # CAT-CAM-CAO-HAT + 741 3 1847 1849 1848 1854 # CAO-CAP-CAM-HAT + 742 4 1848 1850 1849 1855 # CAM-CAM-CAP-HAT + 743 3 1851 1849 1850 1856 # CAO-CAP-CAM-HAT + 744 2 1846 1850 1851 1857 # CAT-CAM-CAO-HAT + 745 1 1862 1866 1861 1867 # CAO-CAO-CAT-CTT + 746 2 1861 1863 1862 1868 # CAT-CAM-CAO-HAT + 747 3 1862 1864 1863 1869 # CAO-CAP-CAM-HAT + 748 4 1863 1865 1864 1870 # CAM-CAM-CAP-HAT + 749 3 1866 1864 1865 1871 # CAO-CAP-CAM-HAT + 750 2 1861 1865 1866 1872 # CAT-CAM-CAO-HAT + 751 1 1877 1881 1876 1882 # CAO-CAO-CAT-CTT + 752 2 1876 1878 1877 1883 # CAT-CAM-CAO-HAT + 753 3 1877 1879 1878 1884 # CAO-CAP-CAM-HAT + 754 4 1878 1880 1879 1885 # CAM-CAM-CAP-HAT + 755 3 1881 1879 1880 1886 # CAO-CAP-CAM-HAT + 756 2 1876 1880 1881 1887 # CAT-CAM-CAO-HAT + 757 1 1892 1896 1891 1897 # CAO-CAO-CAT-CTT + 758 2 1891 1893 1892 1898 # CAT-CAM-CAO-HAT + 759 3 1892 1894 1893 1899 # CAO-CAP-CAM-HAT + 760 4 1893 1895 1894 1900 # CAM-CAM-CAP-HAT + 761 3 1896 1894 1895 1901 # CAO-CAP-CAM-HAT + 762 2 1891 1895 1896 1902 # CAT-CAM-CAO-HAT + 763 1 1907 1911 1906 1912 # CAO-CAO-CAT-CTT + 764 2 1906 1908 1907 1913 # CAT-CAM-CAO-HAT + 765 3 1907 1909 1908 1914 # CAO-CAP-CAM-HAT + 766 4 1908 1910 1909 1915 # CAM-CAM-CAP-HAT + 767 3 1911 1909 1910 1916 # CAO-CAP-CAM-HAT + 768 2 1906 1910 1911 1917 # CAT-CAM-CAO-HAT + 769 1 1922 1926 1921 1927 # CAO-CAO-CAT-CTT + 770 2 1921 1923 1922 1928 # CAT-CAM-CAO-HAT + 771 3 1922 1924 1923 1929 # CAO-CAP-CAM-HAT + 772 4 1923 1925 1924 1930 # CAM-CAM-CAP-HAT + 773 3 1926 1924 1925 1931 # CAO-CAP-CAM-HAT + 774 2 1921 1925 1926 1932 # CAT-CAM-CAO-HAT + 775 1 1937 1941 1936 1942 # 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3 2042 2044 2043 2049 # CAO-CAP-CAM-HAT + 820 4 2043 2045 2044 2050 # CAM-CAM-CAP-HAT + 821 3 2046 2044 2045 2051 # CAO-CAP-CAM-HAT + 822 2 2041 2045 2046 2052 # CAT-CAM-CAO-HAT + 823 1 2057 2061 2056 2062 # CAO-CAO-CAT-CTT + 824 2 2056 2058 2057 2063 # CAT-CAM-CAO-HAT + 825 3 2057 2059 2058 2064 # CAO-CAP-CAM-HAT + 826 4 2058 2060 2059 2065 # CAM-CAM-CAP-HAT + 827 3 2061 2059 2060 2066 # CAO-CAP-CAM-HAT + 828 2 2056 2060 2061 2067 # CAT-CAM-CAO-HAT + 829 1 2072 2076 2071 2077 # CAO-CAO-CAT-CTT + 830 2 2071 2073 2072 2078 # CAT-CAM-CAO-HAT + 831 3 2072 2074 2073 2079 # CAO-CAP-CAM-HAT + 832 4 2073 2075 2074 2080 # CAM-CAM-CAP-HAT + 833 3 2076 2074 2075 2081 # CAO-CAP-CAM-HAT + 834 2 2071 2075 2076 2082 # CAT-CAM-CAO-HAT + 835 1 2087 2091 2086 2092 # CAO-CAO-CAT-CTT + 836 2 2086 2088 2087 2093 # CAT-CAM-CAO-HAT + 837 3 2087 2089 2088 2094 # CAO-CAP-CAM-HAT + 838 4 2088 2090 2089 2095 # CAM-CAM-CAP-HAT + 839 3 2091 2089 2090 2096 # CAO-CAP-CAM-HAT + 840 2 2086 2090 2091 2097 # 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2 2206 2208 2207 2213 # CAT-CAM-CAO-HAT + 885 3 2207 2209 2208 2214 # CAO-CAP-CAM-HAT + 886 4 2208 2210 2209 2215 # CAM-CAM-CAP-HAT + 887 3 2211 2209 2210 2216 # CAO-CAP-CAM-HAT + 888 2 2206 2210 2211 2217 # CAT-CAM-CAO-HAT + 889 1 2222 2226 2221 2227 # CAO-CAO-CAT-CTT + 890 2 2221 2223 2222 2228 # CAT-CAM-CAO-HAT + 891 3 2222 2224 2223 2229 # CAO-CAP-CAM-HAT + 892 4 2223 2225 2224 2230 # CAM-CAM-CAP-HAT + 893 3 2226 2224 2225 2231 # CAO-CAP-CAM-HAT + 894 2 2221 2225 2226 2232 # CAT-CAM-CAO-HAT + 895 1 2237 2241 2236 2242 # CAO-CAO-CAT-CTT + 896 2 2236 2238 2237 2243 # CAT-CAM-CAO-HAT + 897 3 2237 2239 2238 2244 # CAO-CAP-CAM-HAT + 898 4 2238 2240 2239 2245 # CAM-CAM-CAP-HAT + 899 3 2241 2239 2240 2246 # CAO-CAP-CAM-HAT + 900 2 2236 2240 2241 2247 # CAT-CAM-CAO-HAT + 901 1 2252 2256 2251 2257 # CAO-CAO-CAT-CTT + 902 2 2251 2253 2252 2258 # CAT-CAM-CAO-HAT + 903 3 2252 2254 2253 2259 # CAO-CAP-CAM-HAT + 904 4 2253 2255 2254 2260 # CAM-CAM-CAP-HAT + 905 3 2256 2254 2255 2261 # 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CAO-CAP-CAM-HAT + 1056 2 2626 2630 2631 2637 # CAT-CAM-CAO-HAT + 1057 1 2642 2646 2641 2647 # CAO-CAO-CAT-CTT + 1058 2 2641 2643 2642 2648 # CAT-CAM-CAO-HAT + 1059 3 2642 2644 2643 2649 # CAO-CAP-CAM-HAT + 1060 4 2643 2645 2644 2650 # CAM-CAM-CAP-HAT + 1061 3 2646 2644 2645 2651 # CAO-CAP-CAM-HAT + 1062 2 2641 2645 2646 2652 # CAT-CAM-CAO-HAT + 1063 1 2657 2661 2656 2662 # CAO-CAO-CAT-CTT + 1064 2 2656 2658 2657 2663 # CAT-CAM-CAO-HAT + 1065 3 2657 2659 2658 2664 # CAO-CAP-CAM-HAT + 1066 4 2658 2660 2659 2665 # CAM-CAM-CAP-HAT + 1067 3 2661 2659 2660 2666 # CAO-CAP-CAM-HAT + 1068 2 2656 2660 2661 2667 # CAT-CAM-CAO-HAT + 1069 1 2672 2676 2671 2677 # CAO-CAO-CAT-CTT + 1070 2 2671 2673 2672 2678 # CAT-CAM-CAO-HAT + 1071 3 2672 2674 2673 2679 # CAO-CAP-CAM-HAT + 1072 4 2673 2675 2674 2680 # CAM-CAM-CAP-HAT + 1073 3 2676 2674 2675 2681 # CAO-CAP-CAM-HAT + 1074 2 2671 2675 2676 2682 # CAT-CAM-CAO-HAT + 1075 1 2687 2691 2686 2692 # CAO-CAO-CAT-CTT + 1076 2 2686 2688 2687 2693 # CAT-CAM-CAO-HAT + 1077 3 2687 2689 2688 2694 # CAO-CAP-CAM-HAT + 1078 4 2688 2690 2689 2695 # CAM-CAM-CAP-HAT + 1079 3 2691 2689 2690 2696 # CAO-CAP-CAM-HAT + 1080 2 2686 2690 2691 2697 # CAT-CAM-CAO-HAT + 1081 1 2702 2706 2701 2707 # CAO-CAO-CAT-CTT + 1082 2 2701 2703 2702 2708 # CAT-CAM-CAO-HAT + 1083 3 2702 2704 2703 2709 # CAO-CAP-CAM-HAT + 1084 4 2703 2705 2704 2710 # CAM-CAM-CAP-HAT + 1085 3 2706 2704 2705 2711 # CAO-CAP-CAM-HAT + 1086 2 2701 2705 2706 2712 # CAT-CAM-CAO-HAT + 1087 1 2717 2721 2716 2722 # CAO-CAO-CAT-CTT + 1088 2 2716 2718 2717 2723 # CAT-CAM-CAO-HAT + 1089 3 2717 2719 2718 2724 # CAO-CAP-CAM-HAT + 1090 4 2718 2720 2719 2725 # CAM-CAM-CAP-HAT + 1091 3 2721 2719 2720 2726 # CAO-CAP-CAM-HAT + 1092 2 2716 2720 2721 2727 # CAT-CAM-CAO-HAT + 1093 1 2732 2736 2731 2737 # CAO-CAO-CAT-CTT + 1094 2 2731 2733 2732 2738 # CAT-CAM-CAO-HAT + 1095 3 2732 2734 2733 2739 # CAO-CAP-CAM-HAT + 1096 4 2733 2735 2734 2740 # CAM-CAM-CAP-HAT + 1097 3 2736 2734 2735 2741 # CAO-CAP-CAM-HAT + 1098 2 2731 2735 2736 2742 # CAT-CAM-CAO-HAT + 1099 1 2747 2751 2746 2752 # CAO-CAO-CAT-CTT + 1100 2 2746 2748 2747 2753 # CAT-CAM-CAO-HAT + 1101 3 2747 2749 2748 2754 # CAO-CAP-CAM-HAT + 1102 4 2748 2750 2749 2755 # CAM-CAM-CAP-HAT + 1103 3 2751 2749 2750 2756 # CAO-CAP-CAM-HAT + 1104 2 2746 2750 2751 2757 # CAT-CAM-CAO-HAT + 1105 1 2762 2766 2761 2767 # CAO-CAO-CAT-CTT + 1106 2 2761 2763 2762 2768 # CAT-CAM-CAO-HAT + 1107 3 2762 2764 2763 2769 # CAO-CAP-CAM-HAT + 1108 4 2763 2765 2764 2770 # CAM-CAM-CAP-HAT + 1109 3 2766 2764 2765 2771 # CAO-CAP-CAM-HAT + 1110 2 2761 2765 2766 2772 # CAT-CAM-CAO-HAT + 1111 1 2777 2781 2776 2782 # CAO-CAO-CAT-CTT + 1112 2 2776 2778 2777 2783 # CAT-CAM-CAO-HAT + 1113 3 2777 2779 2778 2784 # CAO-CAP-CAM-HAT + 1114 4 2778 2780 2779 2785 # CAM-CAM-CAP-HAT + 1115 3 2781 2779 2780 2786 # CAO-CAP-CAM-HAT + 1116 2 2776 2780 2781 2787 # CAT-CAM-CAO-HAT + 1117 1 2792 2796 2791 2797 # CAO-CAO-CAT-CTT + 1118 2 2791 2793 2792 2798 # CAT-CAM-CAO-HAT + 1119 3 2792 2794 2793 2799 # CAO-CAP-CAM-HAT + 1120 4 2793 2795 2794 2800 # CAM-CAM-CAP-HAT + 1121 3 2796 2794 2795 2801 # CAO-CAP-CAM-HAT + 1122 2 2791 2795 2796 2802 # CAT-CAM-CAO-HAT + 1123 1 2807 2811 2806 2812 # CAO-CAO-CAT-CTT + 1124 2 2806 2808 2807 2813 # CAT-CAM-CAO-HAT + 1125 3 2807 2809 2808 2814 # CAO-CAP-CAM-HAT + 1126 4 2808 2810 2809 2815 # CAM-CAM-CAP-HAT + 1127 3 2811 2809 2810 2816 # CAO-CAP-CAM-HAT + 1128 2 2806 2810 2811 2817 # CAT-CAM-CAO-HAT + 1129 1 2822 2826 2821 2827 # CAO-CAO-CAT-CTT + 1130 2 2821 2823 2822 2828 # CAT-CAM-CAO-HAT + 1131 3 2822 2824 2823 2829 # CAO-CAP-CAM-HAT + 1132 4 2823 2825 2824 2830 # CAM-CAM-CAP-HAT + 1133 3 2826 2824 2825 2831 # CAO-CAP-CAM-HAT + 1134 2 2821 2825 2826 2832 # CAT-CAM-CAO-HAT + 1135 1 2837 2841 2836 2842 # CAO-CAO-CAT-CTT + 1136 2 2836 2838 2837 2843 # CAT-CAM-CAO-HAT + 1137 3 2837 2839 2838 2844 # CAO-CAP-CAM-HAT + 1138 4 2838 2840 2839 2845 # CAM-CAM-CAP-HAT + 1139 3 2841 2839 2840 2846 # CAO-CAP-CAM-HAT + 1140 2 2836 2840 2841 2847 # CAT-CAM-CAO-HAT + 1141 1 2852 2856 2851 2857 # CAO-CAO-CAT-CTT + 1142 2 2851 2853 2852 2858 # CAT-CAM-CAO-HAT + 1143 3 2852 2854 2853 2859 # CAO-CAP-CAM-HAT + 1144 4 2853 2855 2854 2860 # CAM-CAM-CAP-HAT + 1145 3 2856 2854 2855 2861 # CAO-CAP-CAM-HAT + 1146 2 2851 2855 2856 2862 # CAT-CAM-CAO-HAT + 1147 1 2867 2871 2866 2872 # CAO-CAO-CAT-CTT + 1148 2 2866 2868 2867 2873 # CAT-CAM-CAO-HAT + 1149 3 2867 2869 2868 2874 # CAO-CAP-CAM-HAT + 1150 4 2868 2870 2869 2875 # CAM-CAM-CAP-HAT + 1151 3 2871 2869 2870 2876 # CAO-CAP-CAM-HAT + 1152 2 2866 2870 2871 2877 # CAT-CAM-CAO-HAT + 1153 1 2882 2886 2881 2887 # CAO-CAO-CAT-CTT + 1154 2 2881 2883 2882 2888 # CAT-CAM-CAO-HAT + 1155 3 2882 2884 2883 2889 # CAO-CAP-CAM-HAT + 1156 4 2883 2885 2884 2890 # CAM-CAM-CAP-HAT + 1157 3 2886 2884 2885 2891 # CAO-CAP-CAM-HAT + 1158 2 2881 2885 2886 2892 # CAT-CAM-CAO-HAT + 1159 1 2897 2901 2896 2902 # CAO-CAO-CAT-CTT + 1160 2 2896 2898 2897 2903 # CAT-CAM-CAO-HAT + 1161 3 2897 2899 2898 2904 # CAO-CAP-CAM-HAT + 1162 4 2898 2900 2899 2905 # CAM-CAM-CAP-HAT + 1163 3 2901 2899 2900 2906 # CAO-CAP-CAM-HAT + 1164 2 2896 2900 2901 2907 # CAT-CAM-CAO-HAT + 1165 1 2912 2916 2911 2917 # CAO-CAO-CAT-CTT + 1166 2 2911 2913 2912 2918 # CAT-CAM-CAO-HAT + 1167 3 2912 2914 2913 2919 # CAO-CAP-CAM-HAT + 1168 4 2913 2915 2914 2920 # CAM-CAM-CAP-HAT + 1169 3 2916 2914 2915 2921 # CAO-CAP-CAM-HAT + 1170 2 2911 2915 2916 2922 # CAT-CAM-CAO-HAT + 1171 1 2927 2931 2926 2932 # CAO-CAO-CAT-CTT + 1172 2 2926 2928 2927 2933 # CAT-CAM-CAO-HAT + 1173 3 2927 2929 2928 2934 # CAO-CAP-CAM-HAT + 1174 4 2928 2930 2929 2935 # CAM-CAM-CAP-HAT + 1175 3 2931 2929 2930 2936 # CAO-CAP-CAM-HAT + 1176 2 2926 2930 2931 2937 # CAT-CAM-CAO-HAT + 1177 1 2942 2946 2941 2947 # CAO-CAO-CAT-CTT + 1178 2 2941 2943 2942 2948 # CAT-CAM-CAO-HAT + 1179 3 2942 2944 2943 2949 # CAO-CAP-CAM-HAT + 1180 4 2943 2945 2944 2950 # CAM-CAM-CAP-HAT + 1181 3 2946 2944 2945 2951 # CAO-CAP-CAM-HAT + 1182 2 2941 2945 2946 2952 # CAT-CAM-CAO-HAT + 1183 1 2957 2961 2956 2962 # CAO-CAO-CAT-CTT + 1184 2 2956 2958 2957 2963 # CAT-CAM-CAO-HAT + 1185 3 2957 2959 2958 2964 # CAO-CAP-CAM-HAT + 1186 4 2958 2960 2959 2965 # CAM-CAM-CAP-HAT + 1187 3 2961 2959 2960 2966 # CAO-CAP-CAM-HAT + 1188 2 2956 2960 2961 2967 # CAT-CAM-CAO-HAT + 1189 1 2972 2976 2971 2977 # CAO-CAO-CAT-CTT + 1190 2 2971 2973 2972 2978 # CAT-CAM-CAO-HAT + 1191 3 2972 2974 2973 2979 # CAO-CAP-CAM-HAT + 1192 4 2973 2975 2974 2980 # CAM-CAM-CAP-HAT + 1193 3 2976 2974 2975 2981 # CAO-CAP-CAM-HAT + 1194 2 2971 2975 2976 2982 # CAT-CAM-CAO-HAT + 1195 1 2987 2991 2986 2992 # CAO-CAO-CAT-CTT + 1196 2 2986 2988 2987 2993 # CAT-CAM-CAO-HAT + 1197 3 2987 2989 2988 2994 # CAO-CAP-CAM-HAT + 1198 4 2988 2990 2989 2995 # CAM-CAM-CAP-HAT + 1199 3 2991 2989 2990 2996 # CAO-CAP-CAM-HAT + 1200 2 2986 2990 2991 2997 # CAT-CAM-CAO-HAT + 1201 1 3002 3006 3001 3007 # CAO-CAO-CAT-CTT + 1202 2 3001 3003 3002 3008 # CAT-CAM-CAO-HAT + 1203 3 3002 3004 3003 3009 # CAO-CAP-CAM-HAT + 1204 4 3003 3005 3004 3010 # CAM-CAM-CAP-HAT + 1205 3 3006 3004 3005 3011 # CAO-CAP-CAM-HAT + 1206 2 3001 3005 3006 3012 # CAT-CAM-CAO-HAT + 1207 1 3017 3021 3016 3022 # CAO-CAO-CAT-CTT + 1208 2 3016 3018 3017 3023 # CAT-CAM-CAO-HAT + 1209 3 3017 3019 3018 3024 # CAO-CAP-CAM-HAT + 1210 4 3018 3020 3019 3025 # CAM-CAM-CAP-HAT + 1211 3 3021 3019 3020 3026 # CAO-CAP-CAM-HAT + 1212 2 3016 3020 3021 3027 # CAT-CAM-CAO-HAT + 1213 1 3032 3036 3031 3037 # CAO-CAO-CAT-CTT + 1214 2 3031 3033 3032 3038 # CAT-CAM-CAO-HAT + 1215 3 3032 3034 3033 3039 # CAO-CAP-CAM-HAT + 1216 4 3033 3035 3034 3040 # CAM-CAM-CAP-HAT + 1217 3 3036 3034 3035 3041 # CAO-CAP-CAM-HAT + 1218 2 3031 3035 3036 3042 # CAT-CAM-CAO-HAT + 1219 1 3047 3051 3046 3052 # CAO-CAO-CAT-CTT + 1220 2 3046 3048 3047 3053 # CAT-CAM-CAO-HAT + 1221 3 3047 3049 3048 3054 # CAO-CAP-CAM-HAT + 1222 4 3048 3050 3049 3055 # CAM-CAM-CAP-HAT + 1223 3 3051 3049 3050 3056 # CAO-CAP-CAM-HAT + 1224 2 3046 3050 3051 3057 # CAT-CAM-CAO-HAT + 1225 1 3062 3066 3061 3067 # CAO-CAO-CAT-CTT + 1226 2 3061 3063 3062 3068 # CAT-CAM-CAO-HAT + 1227 3 3062 3064 3063 3069 # CAO-CAP-CAM-HAT + 1228 4 3063 3065 3064 3070 # CAM-CAM-CAP-HAT + 1229 3 3066 3064 3065 3071 # CAO-CAP-CAM-HAT + 1230 2 3061 3065 3066 3072 # CAT-CAM-CAO-HAT + 1231 1 3077 3081 3076 3082 # CAO-CAO-CAT-CTT + 1232 2 3076 3078 3077 3083 # CAT-CAM-CAO-HAT + 1233 3 3077 3079 3078 3084 # CAO-CAP-CAM-HAT + 1234 4 3078 3080 3079 3085 # CAM-CAM-CAP-HAT + 1235 3 3081 3079 3080 3086 # CAO-CAP-CAM-HAT + 1236 2 3076 3080 3081 3087 # CAT-CAM-CAO-HAT + 1237 1 3092 3096 3091 3097 # CAO-CAO-CAT-CTT + 1238 2 3091 3093 3092 3098 # CAT-CAM-CAO-HAT + 1239 3 3092 3094 3093 3099 # CAO-CAP-CAM-HAT + 1240 4 3093 3095 3094 3100 # CAM-CAM-CAP-HAT + 1241 3 3096 3094 3095 3101 # CAO-CAP-CAM-HAT + 1242 2 3091 3095 3096 3102 # CAT-CAM-CAO-HAT + 1243 1 3107 3111 3106 3112 # CAO-CAO-CAT-CTT + 1244 2 3106 3108 3107 3113 # CAT-CAM-CAO-HAT + 1245 3 3107 3109 3108 3114 # CAO-CAP-CAM-HAT + 1246 4 3108 3110 3109 3115 # CAM-CAM-CAP-HAT + 1247 3 3111 3109 3110 3116 # CAO-CAP-CAM-HAT + 1248 2 3106 3110 3111 3117 # CAT-CAM-CAO-HAT + 1249 1 3122 3126 3121 3127 # CAO-CAO-CAT-CTT + 1250 2 3121 3123 3122 3128 # CAT-CAM-CAO-HAT + 1251 3 3122 3124 3123 3129 # CAO-CAP-CAM-HAT + 1252 4 3123 3125 3124 3130 # CAM-CAM-CAP-HAT + 1253 3 3126 3124 3125 3131 # CAO-CAP-CAM-HAT + 1254 2 3121 3125 3126 3132 # CAT-CAM-CAO-HAT + 1255 1 3137 3141 3136 3142 # CAO-CAO-CAT-CTT + 1256 2 3136 3138 3137 3143 # CAT-CAM-CAO-HAT + 1257 3 3137 3139 3138 3144 # CAO-CAP-CAM-HAT + 1258 4 3138 3140 3139 3145 # CAM-CAM-CAP-HAT + 1259 3 3141 3139 3140 3146 # CAO-CAP-CAM-HAT + 1260 2 3136 3140 3141 3147 # CAT-CAM-CAO-HAT + 1261 1 3152 3156 3151 3157 # CAO-CAO-CAT-CTT + 1262 2 3151 3153 3152 3158 # CAT-CAM-CAO-HAT + 1263 3 3152 3154 3153 3159 # CAO-CAP-CAM-HAT + 1264 4 3153 3155 3154 3160 # CAM-CAM-CAP-HAT + 1265 3 3156 3154 3155 3161 # CAO-CAP-CAM-HAT + 1266 2 3151 3155 3156 3162 # CAT-CAM-CAO-HAT + 1267 1 3167 3171 3166 3172 # CAO-CAO-CAT-CTT + 1268 2 3166 3168 3167 3173 # CAT-CAM-CAO-HAT + 1269 3 3167 3169 3168 3174 # CAO-CAP-CAM-HAT + 1270 4 3168 3170 3169 3175 # CAM-CAM-CAP-HAT + 1271 3 3171 3169 3170 3176 # CAO-CAP-CAM-HAT + 1272 2 3166 3170 3171 3177 # CAT-CAM-CAO-HAT + 1273 1 3182 3186 3181 3187 # CAO-CAO-CAT-CTT + 1274 2 3181 3183 3182 3188 # CAT-CAM-CAO-HAT + 1275 3 3182 3184 3183 3189 # CAO-CAP-CAM-HAT + 1276 4 3183 3185 3184 3190 # CAM-CAM-CAP-HAT + 1277 3 3186 3184 3185 3191 # CAO-CAP-CAM-HAT + 1278 2 3181 3185 3186 3192 # CAT-CAM-CAO-HAT + 1279 1 3197 3201 3196 3202 # CAO-CAO-CAT-CTT + 1280 2 3196 3198 3197 3203 # CAT-CAM-CAO-HAT + 1281 3 3197 3199 3198 3204 # CAO-CAP-CAM-HAT + 1282 4 3198 3200 3199 3205 # CAM-CAM-CAP-HAT + 1283 3 3201 3199 3200 3206 # CAO-CAP-CAM-HAT + 1284 2 3196 3200 3201 3207 # CAT-CAM-CAO-HAT + 1285 1 3212 3216 3211 3217 # CAO-CAO-CAT-CTT + 1286 2 3211 3213 3212 3218 # CAT-CAM-CAO-HAT + 1287 3 3212 3214 3213 3219 # CAO-CAP-CAM-HAT + 1288 4 3213 3215 3214 3220 # CAM-CAM-CAP-HAT + 1289 3 3216 3214 3215 3221 # CAO-CAP-CAM-HAT + 1290 2 3211 3215 3216 3222 # CAT-CAM-CAO-HAT + 1291 1 3227 3231 3226 3232 # CAO-CAO-CAT-CTT + 1292 2 3226 3228 3227 3233 # CAT-CAM-CAO-HAT + 1293 3 3227 3229 3228 3234 # CAO-CAP-CAM-HAT + 1294 4 3228 3230 3229 3235 # CAM-CAM-CAP-HAT + 1295 3 3231 3229 3230 3236 # CAO-CAP-CAM-HAT + 1296 2 3226 3230 3231 3237 # CAT-CAM-CAO-HAT + 1297 1 3242 3246 3241 3247 # CAO-CAO-CAT-CTT + 1298 2 3241 3243 3242 3248 # CAT-CAM-CAO-HAT + 1299 3 3242 3244 3243 3249 # CAO-CAP-CAM-HAT + 1300 4 3243 3245 3244 3250 # CAM-CAM-CAP-HAT + 1301 3 3246 3244 3245 3251 # CAO-CAP-CAM-HAT + 1302 2 3241 3245 3246 3252 # CAT-CAM-CAO-HAT + 1303 1 3257 3261 3256 3262 # CAO-CAO-CAT-CTT + 1304 2 3256 3258 3257 3263 # CAT-CAM-CAO-HAT + 1305 3 3257 3259 3258 3264 # CAO-CAP-CAM-HAT + 1306 4 3258 3260 3259 3265 # CAM-CAM-CAP-HAT + 1307 3 3261 3259 3260 3266 # CAO-CAP-CAM-HAT + 1308 2 3256 3260 3261 3267 # CAT-CAM-CAO-HAT + 1309 1 3272 3276 3271 3277 # CAO-CAO-CAT-CTT + 1310 2 3271 3273 3272 3278 # CAT-CAM-CAO-HAT + 1311 3 3272 3274 3273 3279 # CAO-CAP-CAM-HAT + 1312 4 3273 3275 3274 3280 # CAM-CAM-CAP-HAT + 1313 3 3276 3274 3275 3281 # CAO-CAP-CAM-HAT + 1314 2 3271 3275 3276 3282 # CAT-CAM-CAO-HAT + 1315 1 3287 3291 3286 3292 # CAO-CAO-CAT-CTT + 1316 2 3286 3288 3287 3293 # CAT-CAM-CAO-HAT + 1317 3 3287 3289 3288 3294 # CAO-CAP-CAM-HAT + 1318 4 3288 3290 3289 3295 # CAM-CAM-CAP-HAT + 1319 3 3291 3289 3290 3296 # CAO-CAP-CAM-HAT + 1320 2 3286 3290 3291 3297 # CAT-CAM-CAO-HAT + 1321 1 3302 3306 3301 3307 # CAO-CAO-CAT-CTT + 1322 2 3301 3303 3302 3308 # CAT-CAM-CAO-HAT + 1323 3 3302 3304 3303 3309 # CAO-CAP-CAM-HAT + 1324 4 3303 3305 3304 3310 # CAM-CAM-CAP-HAT + 1325 3 3306 3304 3305 3311 # CAO-CAP-CAM-HAT + 1326 2 3301 3305 3306 3312 # CAT-CAM-CAO-HAT + 1327 1 3317 3321 3316 3322 # CAO-CAO-CAT-CTT + 1328 2 3316 3318 3317 3323 # CAT-CAM-CAO-HAT + 1329 3 3317 3319 3318 3324 # CAO-CAP-CAM-HAT + 1330 4 3318 3320 3319 3325 # CAM-CAM-CAP-HAT + 1331 3 3321 3319 3320 3326 # CAO-CAP-CAM-HAT + 1332 2 3316 3320 3321 3327 # CAT-CAM-CAO-HAT + 1333 1 3332 3336 3331 3337 # CAO-CAO-CAT-CTT + 1334 2 3331 3333 3332 3338 # CAT-CAM-CAO-HAT + 1335 3 3332 3334 3333 3339 # CAO-CAP-CAM-HAT + 1336 4 3333 3335 3334 3340 # CAM-CAM-CAP-HAT + 1337 3 3336 3334 3335 3341 # CAO-CAP-CAM-HAT + 1338 2 3331 3335 3336 3342 # CAT-CAM-CAO-HAT + 1339 1 3347 3351 3346 3352 # CAO-CAO-CAT-CTT + 1340 2 3346 3348 3347 3353 # CAT-CAM-CAO-HAT + 1341 3 3347 3349 3348 3354 # CAO-CAP-CAM-HAT + 1342 4 3348 3350 3349 3355 # CAM-CAM-CAP-HAT + 1343 3 3351 3349 3350 3356 # CAO-CAP-CAM-HAT + 1344 2 3346 3350 3351 3357 # CAT-CAM-CAO-HAT + 1345 1 3362 3366 3361 3367 # CAO-CAO-CAT-CTT + 1346 2 3361 3363 3362 3368 # CAT-CAM-CAO-HAT + 1347 3 3362 3364 3363 3369 # CAO-CAP-CAM-HAT + 1348 4 3363 3365 3364 3370 # CAM-CAM-CAP-HAT + 1349 3 3366 3364 3365 3371 # CAO-CAP-CAM-HAT + 1350 2 3361 3365 3366 3372 # CAT-CAM-CAO-HAT + 1351 1 3377 3381 3376 3382 # CAO-CAO-CAT-CTT + 1352 2 3376 3378 3377 3383 # CAT-CAM-CAO-HAT + 1353 3 3377 3379 3378 3384 # CAO-CAP-CAM-HAT + 1354 4 3378 3380 3379 3385 # CAM-CAM-CAP-HAT + 1355 3 3381 3379 3380 3386 # CAO-CAP-CAM-HAT + 1356 2 3376 3380 3381 3387 # CAT-CAM-CAO-HAT + 1357 1 3392 3396 3391 3397 # CAO-CAO-CAT-CTT + 1358 2 3391 3393 3392 3398 # CAT-CAM-CAO-HAT + 1359 3 3392 3394 3393 3399 # CAO-CAP-CAM-HAT + 1360 4 3393 3395 3394 3400 # CAM-CAM-CAP-HAT + 1361 3 3396 3394 3395 3401 # CAO-CAP-CAM-HAT + 1362 2 3391 3395 3396 3402 # CAT-CAM-CAO-HAT + 1363 1 3407 3411 3406 3412 # CAO-CAO-CAT-CTT + 1364 2 3406 3408 3407 3413 # CAT-CAM-CAO-HAT + 1365 3 3407 3409 3408 3414 # CAO-CAP-CAM-HAT + 1366 4 3408 3410 3409 3415 # CAM-CAM-CAP-HAT + 1367 3 3411 3409 3410 3416 # CAO-CAP-CAM-HAT + 1368 2 3406 3410 3411 3417 # CAT-CAM-CAO-HAT + 1369 1 3422 3426 3421 3427 # CAO-CAO-CAT-CTT + 1370 2 3421 3423 3422 3428 # CAT-CAM-CAO-HAT + 1371 3 3422 3424 3423 3429 # CAO-CAP-CAM-HAT + 1372 4 3423 3425 3424 3430 # CAM-CAM-CAP-HAT + 1373 3 3426 3424 3425 3431 # CAO-CAP-CAM-HAT + 1374 2 3421 3425 3426 3432 # CAT-CAM-CAO-HAT + 1375 1 3437 3441 3436 3442 # CAO-CAO-CAT-CTT + 1376 2 3436 3438 3437 3443 # CAT-CAM-CAO-HAT + 1377 3 3437 3439 3438 3444 # CAO-CAP-CAM-HAT + 1378 4 3438 3440 3439 3445 # CAM-CAM-CAP-HAT + 1379 3 3441 3439 3440 3446 # CAO-CAP-CAM-HAT + 1380 2 3436 3440 3441 3447 # CAT-CAM-CAO-HAT + 1381 1 3452 3456 3451 3457 # CAO-CAO-CAT-CTT + 1382 2 3451 3453 3452 3458 # CAT-CAM-CAO-HAT + 1383 3 3452 3454 3453 3459 # CAO-CAP-CAM-HAT + 1384 4 3453 3455 3454 3460 # CAM-CAM-CAP-HAT + 1385 3 3456 3454 3455 3461 # CAO-CAP-CAM-HAT + 1386 2 3451 3455 3456 3462 # CAT-CAM-CAO-HAT + 1387 1 3467 3471 3466 3472 # CAO-CAO-CAT-CTT + 1388 2 3466 3468 3467 3473 # CAT-CAM-CAO-HAT + 1389 3 3467 3469 3468 3474 # CAO-CAP-CAM-HAT + 1390 4 3468 3470 3469 3475 # CAM-CAM-CAP-HAT + 1391 3 3471 3469 3470 3476 # CAO-CAP-CAM-HAT + 1392 2 3466 3470 3471 3477 # CAT-CAM-CAO-HAT + 1393 1 3482 3486 3481 3487 # CAO-CAO-CAT-CTT + 1394 2 3481 3483 3482 3488 # CAT-CAM-CAO-HAT + 1395 3 3482 3484 3483 3489 # CAO-CAP-CAM-HAT + 1396 4 3483 3485 3484 3490 # CAM-CAM-CAP-HAT + 1397 3 3486 3484 3485 3491 # CAO-CAP-CAM-HAT + 1398 2 3481 3485 3486 3492 # CAT-CAM-CAO-HAT + 1399 1 3497 3501 3496 3502 # CAO-CAO-CAT-CTT + 1400 2 3496 3498 3497 3503 # CAT-CAM-CAO-HAT + 1401 3 3497 3499 3498 3504 # CAO-CAP-CAM-HAT + 1402 4 3498 3500 3499 3505 # CAM-CAM-CAP-HAT + 1403 3 3501 3499 3500 3506 # CAO-CAP-CAM-HAT + 1404 2 3496 3500 3501 3507 # CAT-CAM-CAO-HAT + 1405 1 3512 3516 3511 3517 # CAO-CAO-CAT-CTT + 1406 2 3511 3513 3512 3518 # CAT-CAM-CAO-HAT + 1407 3 3512 3514 3513 3519 # CAO-CAP-CAM-HAT + 1408 4 3513 3515 3514 3520 # CAM-CAM-CAP-HAT + 1409 3 3516 3514 3515 3521 # CAO-CAP-CAM-HAT + 1410 2 3511 3515 3516 3522 # CAT-CAM-CAO-HAT + 1411 1 3527 3531 3526 3532 # CAO-CAO-CAT-CTT + 1412 2 3526 3528 3527 3533 # CAT-CAM-CAO-HAT + 1413 3 3527 3529 3528 3534 # CAO-CAP-CAM-HAT + 1414 4 3528 3530 3529 3535 # CAM-CAM-CAP-HAT + 1415 3 3531 3529 3530 3536 # CAO-CAP-CAM-HAT + 1416 2 3526 3530 3531 3537 # CAT-CAM-CAO-HAT + 1417 1 3542 3546 3541 3547 # CAO-CAO-CAT-CTT + 1418 2 3541 3543 3542 3548 # CAT-CAM-CAO-HAT + 1419 3 3542 3544 3543 3549 # CAO-CAP-CAM-HAT + 1420 4 3543 3545 3544 3550 # CAM-CAM-CAP-HAT + 1421 3 3546 3544 3545 3551 # CAO-CAP-CAM-HAT + 1422 2 3541 3545 3546 3552 # CAT-CAM-CAO-HAT + 1423 1 3557 3561 3556 3562 # CAO-CAO-CAT-CTT + 1424 2 3556 3558 3557 3563 # CAT-CAM-CAO-HAT + 1425 3 3557 3559 3558 3564 # CAO-CAP-CAM-HAT + 1426 4 3558 3560 3559 3565 # CAM-CAM-CAP-HAT + 1427 3 3561 3559 3560 3566 # CAO-CAP-CAM-HAT + 1428 2 3556 3560 3561 3567 # CAT-CAM-CAO-HAT + 1429 1 3572 3576 3571 3577 # CAO-CAO-CAT-CTT + 1430 2 3571 3573 3572 3578 # CAT-CAM-CAO-HAT + 1431 3 3572 3574 3573 3579 # CAO-CAP-CAM-HAT + 1432 4 3573 3575 3574 3580 # CAM-CAM-CAP-HAT + 1433 3 3576 3574 3575 3581 # CAO-CAP-CAM-HAT + 1434 2 3571 3575 3576 3582 # CAT-CAM-CAO-HAT + 1435 1 3587 3591 3586 3592 # CAO-CAO-CAT-CTT + 1436 2 3586 3588 3587 3593 # CAT-CAM-CAO-HAT + 1437 3 3587 3589 3588 3594 # CAO-CAP-CAM-HAT + 1438 4 3588 3590 3589 3595 # CAM-CAM-CAP-HAT + 1439 3 3591 3589 3590 3596 # CAO-CAP-CAM-HAT + 1440 2 3586 3590 3591 3597 # CAT-CAM-CAO-HAT + 1441 1 3602 3606 3601 3607 # CAO-CAO-CAT-CTT + 1442 2 3601 3603 3602 3608 # CAT-CAM-CAO-HAT + 1443 3 3602 3604 3603 3609 # CAO-CAP-CAM-HAT + 1444 4 3603 3605 3604 3610 # CAM-CAM-CAP-HAT + 1445 3 3606 3604 3605 3611 # CAO-CAP-CAM-HAT + 1446 2 3601 3605 3606 3612 # CAT-CAM-CAO-HAT + 1447 1 3617 3621 3616 3622 # CAO-CAO-CAT-CTT + 1448 2 3616 3618 3617 3623 # CAT-CAM-CAO-HAT + 1449 3 3617 3619 3618 3624 # CAO-CAP-CAM-HAT + 1450 4 3618 3620 3619 3625 # CAM-CAM-CAP-HAT + 1451 3 3621 3619 3620 3626 # CAO-CAP-CAM-HAT + 1452 2 3616 3620 3621 3627 # CAT-CAM-CAO-HAT + 1453 1 3632 3636 3631 3637 # CAO-CAO-CAT-CTT + 1454 2 3631 3633 3632 3638 # CAT-CAM-CAO-HAT + 1455 3 3632 3634 3633 3639 # CAO-CAP-CAM-HAT + 1456 4 3633 3635 3634 3640 # CAM-CAM-CAP-HAT + 1457 3 3636 3634 3635 3641 # CAO-CAP-CAM-HAT + 1458 2 3631 3635 3636 3642 # CAT-CAM-CAO-HAT + 1459 1 3647 3651 3646 3652 # CAO-CAO-CAT-CTT + 1460 2 3646 3648 3647 3653 # CAT-CAM-CAO-HAT + 1461 3 3647 3649 3648 3654 # CAO-CAP-CAM-HAT + 1462 4 3648 3650 3649 3655 # CAM-CAM-CAP-HAT + 1463 3 3651 3649 3650 3656 # CAO-CAP-CAM-HAT + 1464 2 3646 3650 3651 3657 # CAT-CAM-CAO-HAT + 1465 1 3662 3666 3661 3667 # CAO-CAO-CAT-CTT + 1466 2 3661 3663 3662 3668 # CAT-CAM-CAO-HAT + 1467 3 3662 3664 3663 3669 # CAO-CAP-CAM-HAT + 1468 4 3663 3665 3664 3670 # CAM-CAM-CAP-HAT + 1469 3 3666 3664 3665 3671 # CAO-CAP-CAM-HAT + 1470 2 3661 3665 3666 3672 # CAT-CAM-CAO-HAT + 1471 1 3677 3681 3676 3682 # CAO-CAO-CAT-CTT + 1472 2 3676 3678 3677 3683 # CAT-CAM-CAO-HAT + 1473 3 3677 3679 3678 3684 # CAO-CAP-CAM-HAT + 1474 4 3678 3680 3679 3685 # CAM-CAM-CAP-HAT + 1475 3 3681 3679 3680 3686 # CAO-CAP-CAM-HAT + 1476 2 3676 3680 3681 3687 # CAT-CAM-CAO-HAT + 1477 1 3692 3696 3691 3697 # CAO-CAO-CAT-CTT + 1478 2 3691 3693 3692 3698 # CAT-CAM-CAO-HAT + 1479 3 3692 3694 3693 3699 # CAO-CAP-CAM-HAT + 1480 4 3693 3695 3694 3700 # CAM-CAM-CAP-HAT + 1481 3 3696 3694 3695 3701 # CAO-CAP-CAM-HAT + 1482 2 3691 3695 3696 3702 # CAT-CAM-CAO-HAT + 1483 1 3707 3711 3706 3712 # CAO-CAO-CAT-CTT + 1484 2 3706 3708 3707 3713 # CAT-CAM-CAO-HAT + 1485 3 3707 3709 3708 3714 # CAO-CAP-CAM-HAT + 1486 4 3708 3710 3709 3715 # CAM-CAM-CAP-HAT + 1487 3 3711 3709 3710 3716 # CAO-CAP-CAM-HAT + 1488 2 3706 3710 3711 3717 # CAT-CAM-CAO-HAT + 1489 1 3722 3726 3721 3727 # CAO-CAO-CAT-CTT + 1490 2 3721 3723 3722 3728 # CAT-CAM-CAO-HAT + 1491 3 3722 3724 3723 3729 # CAO-CAP-CAM-HAT + 1492 4 3723 3725 3724 3730 # CAM-CAM-CAP-HAT + 1493 3 3726 3724 3725 3731 # CAO-CAP-CAM-HAT + 1494 2 3721 3725 3726 3732 # CAT-CAM-CAO-HAT + 1495 1 3737 3741 3736 3742 # CAO-CAO-CAT-CTT + 1496 2 3736 3738 3737 3743 # CAT-CAM-CAO-HAT + 1497 3 3737 3739 3738 3744 # CAO-CAP-CAM-HAT + 1498 4 3738 3740 3739 3745 # CAM-CAM-CAP-HAT + 1499 3 3741 3739 3740 3746 # CAO-CAP-CAM-HAT + 1500 2 3736 3740 3741 3747 # CAT-CAM-CAO-HAT + diff --git a/examples/USER/drude/toluene/in.toluene.lang b/examples/USER/drude/toluene/in.toluene.lang new file mode 100644 index 0000000000..8f00c24a4b --- /dev/null +++ b/examples/USER/drude/toluene/in.toluene.lang @@ -0,0 +1,116 @@ +# 250 toluene system for drude polarizability example (Langevin) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +group gCORES type 1 2 3 4 5 6 7 +group gDRUDES type 8 9 10 11 12 + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gDRUDES create ${vTEMP_D} 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + +fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fNPH all nve + +compute cTEMP all temp/drude + +thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 diff --git a/examples/USER/drude/toluene/in.toluene.nh b/examples/USER/drude/toluene/in.toluene.nh new file mode 100644 index 0000000000..05b35ca919 --- /dev/null +++ b/examples/USER/drude/toluene/in.toluene.nh @@ -0,0 +1,122 @@ +# 250 toluene system for drude polarizability example (Nose-Hoover) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +group gCORES type 1 2 3 4 5 6 7 +group gDRUDES type 8 9 10 11 12 + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gDRUDES create ${vTEMP_D} 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + +compute cTEMP_CORE gCORES temp/com +compute cTEMP all temp/drude + +fix fDIRECT all drude/transform/direct +fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0 +fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0 +fix fINVERSE all drude/transform/inverse + +fix fMOMENTUM all momentum 100 linear 1 1 1 + +thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 diff --git a/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.1 b/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.1 new file mode 100644 index 0000000000..bc51063341 --- /dev/null +++ b/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.1 @@ -0,0 +1,251 @@ +LAMMPS (11 Aug 2017) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Langevin) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + +fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes +fix fNPH all nve + +compute cTEMP all temp/drude + +thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTs + 3d grid and FFT values/proc = 103823 64000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes +Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 4.311986 8083.3901 4729.9995 328.37487 3353.3906 1812.5186 685.40417 646.10358 50.083281 804.80656 1305984.8 -1306630.3 16960.287 48631.318 448.67988 116.22125 + 100 8.756623 6206.7865 3683.944 255.75365 2522.8425 977.52675 777.45439 838.58809 68.086914 471.97862 1306097.1 -1306707.9 15657.142 48631.318 380.53159 35.760643 + 150 13.134938 5386.0219 3582.482 248.70976 1803.5399 752.25928 803.04832 643.43249 49.76684 131.97853 1306139.2 -1306716.2 15140.102 48631.318 383.61303 10.880935 + 200 17.508189 4846.4097 3254.3932 225.93257 1592.0166 700.43329 812.26722 657.52279 51.044716 -64.045174 1306160.5 -1306725.7 13844.277 48631.318 351.90677 3.8489009 + 250 21.871676 4473.215 3091.5333 214.6262 1381.6817 688.24707 842.63267 590.45999 48.22798 -214.02425 1306156.6 -1306730.5 8808.7402 48631.318 335.32872 1.8372171 + 300 26.226064 4191.8834 2883.8468 200.2078 1308.0367 734.36657 856.15482 584.87904 47.590787 -343.44615 1306163.4 -1306734.9 3389.3777 48631.318 313.03581 1.3011826 + 350 30.568716 3972.0739 2756.8392 191.39044 1215.2347 664.4688 866.06348 580.13632 48.515297 -378.8729 1306173.3 -1306738.3 8458.1149 48631.318 299.31146 1.1345329 + 400 34.845648 3838.3528 2731.3975 189.62419 1106.9552 684.0318 870.67752 548.93014 44.038787 -460.1537 1306160.4 -1306741 6697.9188 48631.318 296.54405 1.1332149 + 450 39.17477 3731.18 2607.8585 181.04762 1123.3216 719.57572 894.99915 571.99504 47.625227 -537.60494 1306171.9 -1306745.2 2450.4224 48631.318 283.13713 1.0721818 + 500 43.497489 3607.0055 2565.9469 178.13796 1041.0586 717.36452 841.34375 551.39834 45.985413 -542.47313 1306170.9 -1306743.4 3077.1849 48631.318 278.59462 1.0410963 + 550 47.812038 3513.8132 2548.7259 176.94241 965.08736 673.81272 852.38161 522.99297 44.276434 -552.27379 1306171.2 -1306747.4 4659.7275 48631.318 276.70124 1.0757459 + 600 52.124423 3386.9627 2471.0692 171.55118 915.89348 689.99732 833.61298 517.49343 43.023588 -594.96363 1306170.6 -1306743.8 2159.7328 48631.318 268.27854 1.0287605 + 650 56.370068 3374.3191 2413.6719 167.56644 960.64717 703.32428 874.12028 535.41271 43.256032 -617.25815 1306168.6 -1306746.8 1262.4757 48631.318 261.99584 1.0950976 + 700 60.667476 3342.9467 2412.9563 167.51676 929.99042 683.70355 882.22521 527.03932 43.661355 -616.70117 1306161 -1306751 2950.9009 48631.318 261.92814 1.0771869 + 750 64.964696 3327.7938 2414.3547 167.61385 913.43902 695.12778 863.48248 542.99202 46.408369 -639.60076 1306160.7 -1306755.6 1583.0277 48631.318 262.09771 1.0464936 + 800 69.256916 3391.689 2452.2049 170.24155 939.48407 694.2176 892.61592 557.53726 45.495129 -654.56675 1306155.2 -1306751 1232.1671 48631.318 266.20601 1.0640309 + 850 73.527972 3386.8618 2486.6928 172.63584 900.16902 696.7684 880.27643 545.11446 46.474227 -665.90464 1306154.7 -1306757.3 1129.2062 48631.318 269.97945 1.027015 + 900 77.775993 3368.0724 2416.7145 167.77767 951.35789 718.66654 893.18396 537.79136 46.404626 -641.29596 1306152.9 -1306756.3 1673.0743 48631.318 262.34697 1.0597091 + 950 82.028341 3300.4793 2409.5613 167.28107 890.918 728.06888 890.51193 515.08456 44.36547 -671.13741 1306142.3 -1306758.2 1038.6579 48631.318 261.57036 1.0567234 + 1000 86.189789 3333.2955 2452.2486 170.24458 881.04692 699.8414 915.33862 506.83261 41.77374 -665.68264 1306141.6 -1306758.7 467.42142 48631.318 266.19104 1.0987814 + 1050 90.384168 3303.87 2376.9713 165.01854 926.89875 706.12941 930.65844 524.73304 42.644613 -657.19573 1306139.3 -1306759.4 1737.6624 48631.318 258.00246 1.0954432 + 1100 94.549452 3367.668 2454.9154 170.42973 912.75259 715.68494 935.8363 516.52205 43.261761 -671.86101 1306137.9 -1306764.6 961.79199 48631.318 266.492 1.0797548 + 1150 98.65493 3350.0898 2485.3993 172.54604 864.69051 699.23072 933.76405 510.60424 42.381362 -684.53513 1306127.1 -1306763.8 -272.48178 48631.318 269.82496 1.0512421 + 1200 102.82045 3309.6871 2398.9577 166.54492 910.72944 705.58979 934.53183 531.90967 45.872142 -664.58495 1306126.9 -1306769.5 627.31931 48631.318 260.41866 1.0531639 + 1250 106.9899 3304.504 2491.6998 172.98344 812.80426 710.83366 881.33764 494.90045 41.71618 -672.49264 1306123.8 -1306767.3 136.11723 48631.318 270.51026 1.0516137 + 1300 111.16224 3318.9543 2462.0621 170.92588 856.89219 709.17314 932.87209 503.80373 43.426006 -680.2474 1306121.2 -1306773.3 1276.2503 48631.318 267.28591 1.0510113 + 1350 115.27184 3314.8515 2434.8483 169.03659 880.00316 710.91641 922.28347 540.40795 44.753548 -686.09335 1306124.5 -1306776.7 -438.87694 48631.318 264.31236 1.0731666 + 1400 119.44228 3349.0785 2457.7697 170.62788 891.30875 711.28064 936.58607 516.63511 42.396287 -653.09763 1306113.8 -1306776.3 350.79618 48631.318 266.80555 1.0745043 + 1450 123.61267 3364.1486 2459.8741 170.77397 904.27455 696.57265 946.32098 538.55368 44.69075 -652.75091 1306111 -1306780.1 502.47466 48631.318 267.03201 1.0789056 + 1500 127.72962 3341.9369 2454.3302 170.3891 887.60672 726.46979 903.40815 557.73064 47.536125 -667.65025 1306100.7 -1306780.6 -248.0975 48631.318 266.44821 1.044725 + 1550 131.91041 3270.4282 2437.7916 169.24093 832.63655 691.49462 910.83807 523.17366 44.83093 -654.48655 1306100.5 -1306783.7 490.32965 48631.318 264.63652 1.0662604 + 1600 136.0834 3252.0725 2429.6805 168.67782 822.39196 689.68155 898.22828 535.31963 43.84399 -660.93277 1306100.1 -1306783.9 1729.5956 48631.318 263.74523 1.0817172 + 1650 140.26444 3239.748 2442.6258 169.57653 797.12222 671.1832 907.1659 507.03947 43.048028 -648.14001 1306103.3 -1306786.5 970.43988 48631.318 265.15987 1.0708872 + 1700 144.3855 3202.9157 2410.267 167.33006 792.64869 686.40974 882.40791 527.02899 43.819792 -656.82001 1306096 -1306786.2 -107.50166 48631.318 261.64368 1.062837 + 1750 148.56592 3214.6107 2366.3264 164.27953 848.28434 696.38228 915.58636 538.2236 47.852688 -652.7697 1306093.6 -1306790.6 -164.14366 48631.318 256.84519 1.0937744 + 1800 152.74611 3209.5771 2421.4089 168.10357 788.16819 683.61816 869.45802 532.77927 45.708374 -658.39221 1306103.1 -1306788.1 277.61781 48631.318 262.83282 1.1036154 + 1850 156.86567 3146.3973 2362.3333 164.00232 784.064 697.87032 875.8451 523.54452 43.851379 -665.83106 1306101.5 -1306792.7 497.88657 48631.318 256.42683 1.0654271 + 1900 161.0419 3141.5496 2367.1077 164.33378 774.44186 693.39945 878.97447 515.65653 44.619392 -668.11692 1306103.8 -1306793.9 -1427.3998 48631.318 256.94212 1.0727903 + 1950 165.22235 3134.6473 2295.577 159.36784 839.07025 699.62719 905.76937 519.32307 46.109334 -645.08933 1306104.9 -1306791.6 1744.2846 48631.318 249.19694 1.0064565 + 2000 169.4 3146.866 2361.3821 163.93628 785.48386 682.24124 889.6864 534.94877 46.855983 -678.1614 1306104 -1306794.1 699.8735 48631.318 256.32873 1.0559143 +Loop time of 169.4 on 1 procs for 2000 steps with 5500 atoms + +Performance: 0.510 ns/day, 47.056 hours/ns, 11.806 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 107.93 | 107.93 | 107.93 | 0.0 | 63.71 +Bond | 19.76 | 19.76 | 19.76 | 0.0 | 11.66 +Kspace | 34.926 | 34.926 | 34.926 | 0.0 | 20.62 +Neigh | 1.9932 | 1.9932 | 1.9932 | 0.0 | 1.18 +Comm | 0.73555 | 0.73555 | 0.73555 | 0.0 | 0.43 +Output | 0.0065863 | 0.0065863 | 0.0065863 | 0.0 | 0.00 +Modify | 3.9135 | 3.9135 | 3.9135 | 0.0 | 2.31 +Other | | 0.133 | | | 0.08 + +Nlocal: 5500 ave 5500 max 5500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13219 ave 13219 max 13219 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33739e+06 ave 1.33739e+06 max 1.33739e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1337388 +Ave neighs/atom = 243.161 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 32 +Dangerous builds = 0 +Total wall time: 0:02:49 diff --git a/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.4 b/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.4 new file mode 100644 index 0000000000..cebe687c11 --- /dev/null +++ b/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.4 @@ -0,0 +1,251 @@ +LAMMPS (11 Aug 2017) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Langevin) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + +fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes +fix fNPH all nve + +compute cTEMP all temp/drude + +thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTs + 3d grid and FFT values/proc = 34263 16000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes +Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 1.0658228 8014.6879 4671.7498 324.33095 3342.9381 1798.7991 670.22837 651.99307 50.352024 819.34616 1305984.9 -1306632.7 17255.952 48631.318 442.52888 116.12397 + 100 2.136163 6185.5007 3697.0414 256.66292 2488.4593 974.42931 774.88353 840.46625 66.896007 427.27085 1306105.5 -1306701 15044.739 48631.318 381.93582 35.802658 + 150 3.202647 5418.0644 3628.2714 251.88864 1789.7929 764.02696 804.61034 641.14915 47.995428 108.05084 1306138.9 -1306714.9 15258.194 48631.318 388.65363 10.777816 + 200 4.2728949 4838.4235 3303.8964 229.36927 1534.5271 702.10438 772.85348 625.99718 52.299187 -63.792745 1306166.5 -1306721.4 13487.722 48631.318 357.35337 3.7423617 + 250 5.3275268 4461.2438 3084.8973 214.16551 1376.3465 693.85145 823.23815 599.85313 48.280277 -230.56822 1306167.8 -1306726.1 8779.0061 48631.318 334.59262 1.8620294 + 300 6.3794398 4179.6462 2885.0738 200.29299 1294.5724 739.337 868.84011 555.04912 44.838819 -354.73738 1306171.3 -1306730 4410.8735 48631.318 313.17473 1.2892347 + 350 7.427706 3934.3968 2756.2421 191.34899 1178.1546 666.16877 877.32996 548.99846 45.087026 -404.32209 1306179 -1306734.1 8477.8828 48631.318 299.22663 1.1698531 + 400 8.4820418 3800.4769 2674.8317 185.69716 1125.6452 693.29433 841.29833 579.61438 48.325361 -470.18802 1306170.5 -1306737.2 6265.7532 48631.318 290.39105 1.1303952 + 450 9.528651 3685.28 2616.9074 181.67583 1068.3726 702.68328 886.66644 555.74511 46.160811 -557.70651 1306176.6 -1306741.7 2701.7737 48631.318 284.11064 1.091646 + 500 10.579133 3582.6591 2517.6443 174.78461 1065.0148 701.82101 894.9429 554.06012 46.074357 -570.49878 1306181.8 -1306743.2 3643.7426 48631.318 273.31525 1.0831346 + 550 11.629649 3542.0402 2527.0386 175.4368 1015.0016 688.73877 916.2381 521.69932 44.014375 -580.05437 1306171 -1306746.6 2928.6632 48631.318 274.34257 1.0740018 + 600 12.684143 3507.0443 2519.9749 174.94641 987.06936 711.58734 894.63276 525.57884 42.944226 -603.24423 1306161.2 -1306745.7 2082.9907 48631.318 273.57124 1.0784841 + 650 13.737965 3416.2001 2445.9361 169.80635 970.26394 706.95207 891.76446 540.90369 45.970985 -626.32832 1306160.2 -1306749.2 1912.8783 48631.318 265.5023 1.1021764 + 700 14.777375 3419.7572 2446.117 169.81891 973.64019 664.17579 936.51992 551.67148 45.696531 -634.70926 1306159.6 -1306749.4 2215.7085 48631.318 265.53614 1.0774684 + 750 15.795347 3418.6537 2449.343 170.04287 969.31069 706.12432 899.61553 553.21874 45.793213 -642.75298 1306158.1 -1306750.8 1022.2516 48631.318 265.89304 1.0681488 + 800 16.835794 3385.2449 2465.4963 171.16429 919.74864 692.34918 888.91243 530.24204 45.132243 -638.54787 1306154.6 -1306753 1601.1391 48631.318 267.64361 1.0797553 + 850 17.87536 3397.1124 2426.3129 168.44403 970.79951 717.48898 878.71057 580.26487 46.675101 -646.96926 1306150.9 -1306756.3 1048.7905 48631.318 263.38063 1.0785255 + 900 18.899639 3324.2064 2447.5004 169.91495 876.70599 683.62339 881.77789 531.98758 43.646731 -648.59248 1306144.4 -1306760.2 2221.5859 48631.318 265.69596 1.0608373 + 950 19.938468 3316.6329 2398.6988 166.52695 917.93405 702.84237 885.96473 540.35376 45.671318 -638.80334 1306144.4 -1306762.5 1955.2237 48631.318 260.38167 1.0687233 + 1000 20.973543 3287.4205 2384.191 165.51976 903.22949 705.56988 889.96387 535.23674 44.902139 -661.28175 1306150.4 -1306761.6 90.200683 48631.318 258.81506 1.0477545 + 1050 21.990961 3297.7806 2392.0372 166.06448 905.74339 697.33157 889.75086 537.2395 46.319713 -636.03286 1306135.9 -1306764.8 1893.8234 48631.318 259.67633 1.0344207 + 1100 23.006456 3240.651 2370.2217 164.54996 870.42931 693.87289 897.0846 526.89184 43.778979 -657.83716 1306132.1 -1306765.5 799.62979 48631.318 257.28711 1.0618941 + 1150 24.014558 3232.457 2377.9797 165.08855 854.47728 692.51558 897.77048 520.3269 43.903959 -657.38369 1306126.9 -1306769.6 178.21408 48631.318 258.13876 1.0479172 + 1200 25.010178 3238.4266 2392.0623 166.06622 846.36427 695.98996 887.237 522.01974 42.355716 -660.92843 1306124.7 -1306765 1006.1877 48631.318 259.66037 1.0698925 + 1250 26.01949 3198.3364 2332.7551 161.94888 865.58134 690.81786 897.35028 524.47996 44.421121 -640.92419 1306116.3 -1306766.8 2073.9672 48631.318 253.227 1.0326937 + 1300 27.026911 3237.6809 2386.3739 165.67131 851.30706 672.11785 901.04813 530.2964 44.020263 -655.33033 1306125.7 -1306766.5 579.46013 48631.318 259.05838 1.0374113 + 1350 28.033721 3285.9536 2371.155 164.61476 914.79862 718.12968 928.41764 524.02349 43.89896 -657.10221 1306127.3 -1306769.9 518.88041 48631.318 257.36737 1.0993197 + 1400 29.026742 3272.2173 2391.4158 166.02134 880.80147 712.59883 896.13616 532.95785 45.989768 -658.37495 1306125.6 -1306774.1 961.2067 48631.318 259.5968 1.0557033 + 1450 30.032566 3244.2627 2356.0955 163.56926 888.16727 714.72692 901.18382 534.59787 45.517573 -655.58258 1306124.5 -1306776.8 596.10558 48631.318 255.75173 1.058657 + 1500 31.03878 3244.8598 2408.5382 167.21004 836.32161 695.63105 867.27743 527.37333 44.496971 -648.96393 1306125.2 -1306774.7 443.71088 48631.318 261.45495 1.0648973 + 1550 32.041435 3239.3658 2367.1336 164.33557 872.23223 704.16965 884.5938 544.41685 46.110791 -654.61963 1306124.1 -1306776.5 -446.5562 48631.318 256.96289 1.0409003 + 1600 33.058977 3221.4258 2334.2656 162.05375 887.1602 713.8296 885.80472 533.86753 45.413663 -633.58824 1306119.6 -1306777.8 1527.9489 48631.318 253.36367 1.0817678 + 1650 34.080875 3224.4472 2385.9055 165.63879 838.54168 681.01628 879.88017 536.75983 43.884394 -643.24788 1306114 -1306773.8 1314.2208 48631.318 258.97106 1.1033457 + 1700 35.095047 3178.6575 2352.4294 163.31475 826.2281 700.79494 854.06687 549.39826 46.155483 -662.57181 1306115.2 -1306776.9 -187.36898 48631.318 255.35015 1.0638209 + 1750 36.093828 3219.473 2371.9421 164.6694 847.53093 699.44953 891.26068 541.91687 45.714235 -679.13432 1306120.3 -1306771.9 -618.32924 48631.318 257.48034 1.0512601 + 1800 37.110101 3202.0094 2371.8909 164.66585 830.11842 698.44522 858.38216 550.82008 46.315893 -667.77838 1306119.2 -1306775.3 -9.4963278 48631.318 257.46873 1.0619052 + 1850 38.121337 3202.0111 2366.6984 164.30536 835.31277 714.69988 849.6778 553.24258 46.502994 -667.44162 1306114.9 -1306776.3 131.11108 48631.318 256.90165 1.0656162 + 1900 39.132607 3228.7805 2365.934 164.25229 862.84648 720.68418 890.65533 554.75943 45.736726 -685.52803 1306115.1 -1306778.5 -82.525994 48631.318 256.81451 1.0726218 + 1950 40.127507 3218.4068 2443.0023 169.60267 775.40452 673.40001 874.63022 529.69964 43.166847 -680.57322 1306115.4 -1306780.3 622.76654 48631.318 265.20173 1.0693092 + 2000 41.138176 3257.463 2375.6246 164.92505 881.83842 677.60747 933.47776 547.01076 46.507189 -665.56273 1306123.7 -1306780.9 1829.3477 48631.318 257.88171 1.0500311 +Loop time of 41.1383 on 4 procs for 2000 steps with 5500 atoms + +Performance: 2.100 ns/day, 11.427 hours/ns, 48.617 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.082 | 22.483 | 24.145 | 26.6 | 54.65 +Bond | 4.9992 | 5.0781 | 5.1544 | 2.7 | 12.34 +Kspace | 9.1202 | 10.806 | 12.272 | 39.7 | 26.27 +Neigh | 0.45045 | 0.45076 | 0.45094 | 0.0 | 1.10 +Comm | 0.85982 | 0.87287 | 0.88725 | 1.2 | 2.12 +Output | 0.0036495 | 0.004005 | 0.0049655 | 0.9 | 0.01 +Modify | 1.4009 | 1.401 | 1.4013 | 0.0 | 3.41 +Other | | 0.04245 | | | 0.10 + +Nlocal: 1375 ave 1398 max 1361 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 7745.75 ave 7788 max 7697 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 334374 ave 348629 max 319495 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1337494 +Ave neighs/atom = 243.181 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 31 +Dangerous builds = 0 +Total wall time: 0:00:41 diff --git a/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.1 b/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.1 new file mode 100644 index 0000000000..6070b858be --- /dev/null +++ b/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.1 @@ -0,0 +1,259 @@ +LAMMPS (11 Aug 2017) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Nose-Hoover) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + +compute cTEMP_CORE gCORES temp/com +compute cTEMP all temp/drude + +fix fDIRECT all drude/transform/direct +fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 260 100.0 +fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 1 20.0 +fix fINVERSE all drude/transform/inverse + +fix fMOMENTUM all momentum 100 linear 1 1 1 + +thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTs + 3d grid and FFT values/proc = 103823 64000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes +Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 4.462481 6863.642 4633.9267 321.70512 2229.7153 735.2547 604.6946 648.35773 49.039129 824.06033 1306091.3 -1306722.9 17914.827 48631.318 504.18525 0.0086839843 + 100 8.8666639 6628.0722 4376.1868 303.81182 2251.8853 598.11249 651.43051 919.41359 74.216826 589.6504 1306135.1 -1306716 17450.721 48631.318 476.14276 0.0075129702 + 150 13.323556 6336.1884 4726.0692 328.10201 1610.1192 560.01225 621.30109 640.32475 45.531175 288.99128 1306173.9 -1306720 18303.624 48631.318 514.21215 0.0061921467 + 200 17.710109 5997.6194 4565.6288 316.96362 1431.9906 524.2765 591.79843 718.11015 56.374558 88.660843 1306183 -1306730.3 17986.182 48631.318 496.75522 0.00681205 + 250 22.154451 5648.1758 4433.1558 307.76682 1215.02 502.13687 578.85369 665.27326 49.096119 -19.019967 1306179.2 -1306740.5 11771.328 48631.318 482.34141 0.0071619539 + 300 26.524393 5317.8584 4075.2077 282.91669 1242.6506 602.55113 637.40817 647.27074 44.769726 -123.22347 1306183.3 -1306749.5 3571.1867 48631.318 443.3952 0.0071733829 + 350 30.881443 4996.709 3935.7988 273.23838 1060.9102 455.75196 634.36552 638.77826 45.831053 -157.6304 1306198.1 -1306754.3 13525.264 48631.318 428.22739 0.0063722044 + 400 35.218285 4695.9297 3742.6585 259.82983 953.27122 457.49584 620.73047 591.94411 42.495713 -183.91838 1306186.7 -1306762.2 10901.217 48631.318 407.21326 0.005787501 + 450 39.545502 4417.8027 3513.6374 243.9303 904.16528 519.61263 580.76003 624.06933 45.631271 -286.60025 1306184.3 -1306763.6 2956.9012 48631.318 382.29486 0.0057536613 + 500 43.868895 4165.0012 3333.7203 231.43976 831.28089 465.5234 579.36085 580.60005 42.34515 -254.82269 1306183.9 -1306765.6 5818.5565 48631.318 362.71904 0.0059224891 + 550 48.242395 3934.5209 3211.9362 222.98504 722.58462 431.14864 581.46511 517.2025 39.188196 -265.47041 1306182.7 -1306763.6 8537.9404 48631.318 349.46863 0.0055762504 + 600 52.542171 3714.8655 3121.0494 216.67532 593.81611 425.12998 539.89496 490.30508 34.564566 -305.82069 1306175.2 -1306765.5 7402.7677 48631.318 339.57967 0.0057486673 + 650 56.830079 3516.2452 2930.7498 203.46399 585.49537 511.91461 512.48859 521.40636 37.766801 -391.65392 1306163.5 -1306770 381.72879 48631.318 318.87447 0.0054629243 + 700 61.119511 3342.7694 2864.1576 198.8409 478.6118 451.54683 498.82407 489.17207 35.23127 -375.78886 1306153.8 -1306774.2 3691.2716 48631.318 311.62801 0.0071278731 + 750 65.401576 3181.7673 2786.7104 193.46422 395.05691 409.83192 508.19542 454.56182 32.890716 -379.80692 1306149 -1306779.6 7428.3698 48631.318 303.20195 0.006233194 + 800 69.680899 3032.4158 2699.8707 187.43547 332.54509 453.40673 486.16575 441.1235 32.847786 -437.39338 1306144.4 -1306788 1701.7652 48631.318 293.75377 0.0056528223 + 850 73.96463 2898.4928 2563.6959 177.98169 334.7969 463.66637 486.19929 453.38803 34.062233 -455.86062 1306144.2 -1306790.9 -285.03665 48631.318 278.9376 0.0052777781 + 900 78.229548 2780.3555 2528.3241 175.52604 252.03136 396.92692 451.76463 435.59744 33.035257 -413.46176 1306142.9 -1306794.7 3836.4341 48631.318 275.08801 0.0070306435 + 950 82.482848 2679.3417 2456.8817 170.56624 222.45998 385.66656 434.6516 418.37977 32.156722 -387.2201 1306136.9 -1306798.1 5510.2309 48631.318 267.31515 0.0064042654 + 1000 86.722726 2593.4365 2367.4477 164.35738 225.98882 427.8524 453.27435 415.48809 31.097577 -436.62051 1306131.8 -1306796.9 1166.3909 48631.318 257.58464 0.0059160543 + 1050 90.888482 2524.7788 2305.0253 160.02377 219.75349 432.90807 438.86657 412.79356 30.892593 -414.29436 1306119.4 -1306800.8 1698.2687 48631.318 250.79245 0.0065593259 + 1100 95.024656 2471.8176 2311.0953 160.44518 160.72227 378.43572 453.3435 392.48525 29.012472 -409.64374 1306119.6 -1306802.5 4190.91 48631.318 251.45323 0.0059713432 + 1150 99.165724 2433.9279 2279.0766 158.22231 154.8513 395.30434 436.87933 414.39389 31.118973 -428.90902 1306110.2 -1306804.2 3274.8924 48631.318 247.96893 0.0069039065 + 1200 103.31062 2411.3777 2238.4638 155.40282 172.91381 453.61551 460.27693 408.59237 31.237062 -482.78549 1306110.2 -1306808.2 -523.10179 48631.318 243.55012 0.0068754631 + 1250 107.40149 2402.1932 2286.0576 158.70696 116.13565 416.44979 462.75875 391.75373 29.446705 -477.67214 1306102.2 -1306808.8 484.04837 48631.318 248.72579 0.011679749 + 1300 111.55448 2406.5029 2261.2729 156.98631 145.23005 408.68043 437.74725 400.4567 30.448106 -418.44274 1306096.8 -1306810.5 4490.4165 48631.318 245.99228 0.076574936 + 1350 115.71244 2459.1398 2317.5855 160.89575 141.55434 651.84862 447.40877 400.66793 29.060967 -461.45124 1305884.3 -1306810.3 693.59782 48631.318 250.14098 3.5622064 + 1400 119.88515 2479.5991 2285.6701 158.68006 193.929 582.54021 457.54475 430.29254 30.183876 -449.49979 1305955.6 -1306812.8 930.31169 48631.318 247.21826 2.5935077 + 1450 124.05689 2498.3537 2286.4924 158.73715 211.86128 434.79588 477.9598 402.79356 31.070492 -406.60813 1306086.4 -1306814.5 2933.4418 48631.318 248.74646 0.058608522 + 1500 128.29115 2546.66 2423.6257 168.25747 123.03432 392.07474 456.01536 385.97457 29.255586 -417.92459 1306089.9 -1306812.3 3333.3497 48631.318 263.694 0.011243575 + 1550 132.46344 2596.5481 2325.2227 161.42596 271.32542 462.52464 469.53612 461.20308 34.616094 -423.51186 1306080.4 -1306813.4 2155.0566 48631.318 252.98739 0.011191115 + 1600 136.64497 2646.7844 2387.8797 165.77585 258.90469 424.6071 484.95314 449.56642 33.318144 -395.67454 1306077 -1306814.8 1291.5449 48631.318 259.80403 0.012426122 + 1650 140.83234 2700.2847 2387.3033 165.73584 312.98138 431.00741 496.39504 455.52303 32.724808 -357.63815 1306070.3 -1306815.3 5007.2365 48631.318 259.70198 0.081729799 + 1700 145.02103 2777.9556 2386.7756 165.6992 391.18003 636.61544 523.12627 482.84847 35.186128 -391.10505 1305919.7 -1306815.2 2192.7076 48631.318 258.14043 2.7318649 + 1750 149.22218 2829.5998 2559.2796 177.67509 270.32019 684.587 479.93609 446.30457 31.888933 -385.84966 1305832.5 -1306819.1 1683.1471 48631.318 276.95798 2.6465587 + 1800 153.41978 2835.768 2465.6959 171.17815 370.07208 470.05934 508.38934 479.71489 37.826868 -369.0767 1306062.8 -1306819.6 3023.0762 48631.318 268.22249 0.097440318 + 1850 157.62632 2857.7601 2504.3893 173.86439 353.37083 436.06841 516.10132 487.71301 36.514956 -385.43181 1306078.9 -1306816.5 2950.5189 48631.318 272.47825 0.016816883 + 1900 161.8372 2867.791 2528.8957 175.56572 338.89527 446.38065 509.27013 485.03036 37.283587 -402.68445 1306076.6 -1306812.9 3161.5045 48631.318 275.1476 0.011615474 + 1950 166.10858 2861.34 2513.9103 174.52538 347.4297 470.9855 536.84666 467.9604 36.049051 -430.05716 1306079.3 -1306813.6 738.77866 48631.318 273.51233 0.020075246 + 2000 170.32286 2838.0367 2530.4481 175.6735 307.58858 423.18694 516.91384 454.72628 35.048394 -387.67176 1306074.6 -1306809.3 4321.7103 48631.318 275.24492 0.13775419 +Loop time of 170.323 on 1 procs for 2000 steps with 5500 atoms + +Performance: 0.507 ns/day, 47.312 hours/ns, 11.742 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 105.66 | 105.66 | 105.66 | 0.0 | 62.04 +Bond | 19.802 | 19.802 | 19.802 | 0.0 | 11.63 +Kspace | 35.029 | 35.029 | 35.029 | 0.0 | 20.57 +Neigh | 2.7502 | 2.7502 | 2.7502 | 0.0 | 1.61 +Comm | 0.62654 | 0.62654 | 0.62654 | 0.0 | 0.37 +Output | 0.006705 | 0.006705 | 0.006705 | 0.0 | 0.00 +Modify | 6.3072 | 6.3072 | 6.3072 | 0.0 | 3.70 +Other | | 0.1366 | | | 0.08 + +Nlocal: 5500 ave 5500 max 5500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 15407 ave 15407 max 15407 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.30509e+06 ave 1.30509e+06 max 1.30509e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1305088 +Ave neighs/atom = 237.289 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 44 +Dangerous builds = 0 +Total wall time: 0:02:50 diff --git a/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.4 b/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.4 new file mode 100644 index 0000000000..673f867ab4 --- /dev/null +++ b/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.4 @@ -0,0 +1,259 @@ +LAMMPS (11 Aug 2017) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Nose-Hoover) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + +compute cTEMP_CORE gCORES temp/com +compute cTEMP all temp/drude + +fix fDIRECT all drude/transform/direct +fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 260 100.0 +fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 1 20.0 +fix fINVERSE all drude/transform/inverse + +fix fMOMENTUM all momentum 100 linear 1 1 1 + +thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTs + 3d grid and FFT values/proc = 34263 16000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes +Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 1.1419601 6863.6417 4633.9267 321.70512 2229.715 735.2547 604.69459 648.35773 49.039129 824.06033 1306091.3 -1306722.9 17914.827 48631.318 504.18525 0.0086839775 + 100 2.3001912 6628.0719 4376.1868 303.81182 2251.8851 598.11248 651.43051 919.41359 74.216825 589.6504 1306135.1 -1306716 17450.721 48631.318 476.14276 0.0075129701 + 150 3.473469 6336.1884 4726.0692 328.10201 1610.1192 560.01225 621.30109 640.32474 45.531174 288.99129 1306173.9 -1306720 18303.624 48631.318 514.21215 0.006192153 + 200 4.6296241 5997.6192 4565.6288 316.96362 1431.9903 524.27651 591.79844 718.11014 56.374557 88.66084 1306183 -1306730.3 17986.183 48631.318 496.75522 0.0068120542 + 250 5.7982912 5648.1756 4433.1557 307.76682 1215.0199 502.13686 578.8537 665.27326 49.096119 -19.019961 1306179.2 -1306740.5 11771.328 48631.318 482.34141 0.0071619522 + 300 6.9468622 5317.8583 4075.2077 282.91669 1242.6505 602.55113 637.40818 647.27073 44.769725 -123.22347 1306183.3 -1306749.5 3571.1872 48631.318 443.3952 0.0071733908 + 350 8.0925181 4996.7094 3935.7988 273.23838 1060.9106 455.75195 634.3655 638.77824 45.831051 -157.63039 1306198.1 -1306754.3 13525.265 48631.318 428.22739 0.0063722017 + 400 9.2309761 4695.9294 3742.6584 259.82983 953.27093 457.49585 620.73048 591.94413 42.495714 -183.91838 1306186.7 -1306762.2 10901.217 48631.318 407.21326 0.0057875 + 450 10.363872 4417.8018 3513.6374 243.9303 904.1644 519.61261 580.76003 624.06933 45.631272 -286.60025 1306184.3 -1306763.6 2956.9021 48631.318 382.29485 0.0057536673 + 500 11.493601 4165.0005 3333.7203 231.43976 831.28022 465.52341 579.36085 580.60004 42.345149 -254.82269 1306183.9 -1306765.6 5818.5549 48631.318 362.71904 0.0059224858 + 550 12.636785 3934.5207 3211.9362 222.98504 722.58446 431.14864 581.46511 517.20249 39.188194 -265.4704 1306182.7 -1306763.6 8537.9415 48631.318 349.46863 0.0055762027 + 600 13.759642 3714.8658 3121.0493 216.67532 593.81649 425.12998 539.89497 490.30506 34.564567 -305.82067 1306175.2 -1306765.5 7402.7688 48631.318 339.57967 0.005748668 + 650 14.880794 3516.2453 2930.7499 203.464 585.49542 511.91457 512.48857 521.40634 37.766798 -391.65394 1306163.5 -1306770 381.72898 48631.318 318.87448 0.0054629381 + 700 15.99791 3342.7693 2864.1576 198.8409 478.61174 451.54685 498.82406 489.17206 35.231269 -375.78888 1306153.8 -1306774.2 3691.2706 48631.318 311.62801 0.0071278792 + 750 17.111346 3181.7665 2786.7104 193.46422 395.05608 409.83191 508.19537 454.56183 32.890719 -379.80694 1306149 -1306779.6 7428.3698 48631.318 303.20196 0.0062331873 + 800 18.219225 3032.4162 2699.8707 187.43547 332.54543 453.40674 486.16573 441.12346 32.847783 -437.39291 1306144.4 -1306788 1701.7675 48631.318 293.75377 0.0056528077 + 850 19.320825 2898.4936 2563.6961 177.9817 334.79757 463.66634 486.19928 453.38802 34.062236 -455.86081 1306144.2 -1306790.9 -285.04073 48631.318 278.93762 0.0052778244 + 900 20.41979 2780.3551 2528.3241 175.52604 252.03099 396.92693 451.7645 435.59756 33.035261 -413.46181 1306142.9 -1306794.7 3836.4347 48631.318 275.08801 0.0070307677 + 950 21.517533 2679.3418 2456.8821 170.56626 222.45967 385.66649 434.6516 418.37957 32.156706 -387.22039 1306136.9 -1306798.1 5510.2277 48631.318 267.31518 0.0064041284 + 1000 22.614275 2593.435 2367.4471 164.35734 225.98798 427.85237 453.27432 415.48822 31.097611 -436.61808 1306131.8 -1306796.9 1166.3709 48631.318 257.58457 0.0059160188 + 1050 23.688642 2524.7784 2305.0257 160.0238 219.75264 432.90797 438.8666 412.79338 30.892595 -414.29467 1306119.4 -1306800.8 1698.2602 48631.318 250.7925 0.0065595368 + 1100 24.750163 2471.818 2311.095 160.44516 160.72297 378.43554 453.3434 392.485 29.012487 -409.64322 1306119.6 -1306802.5 4190.9174 48631.318 251.4532 0.0059713928 + 1150 25.813605 2433.9311 2279.0768 158.22233 154.85433 395.30409 436.87935 414.39367 31.118959 -428.90913 1306110.2 -1306804.2 3274.9237 48631.318 247.96895 0.0069037916 + 1200 26.876952 2411.3772 2238.4639 155.40283 172.91329 453.61525 460.27658 408.59192 31.237007 -482.78468 1306110.2 -1306808.2 -523.10237 48631.318 243.55013 0.0068752641 + 1250 27.929701 2402.1937 2286.0559 158.70685 116.13778 416.44884 462.75935 391.75448 29.446777 -477.6718 1306102.2 -1306808.8 484.0561 48631.318 248.72561 0.011679662 + 1300 29.000999 2406.5014 2261.274 156.98639 145.22737 408.678 437.74824 400.45662 30.448139 -418.44472 1306096.8 -1306810.5 4490.4105 48631.318 245.9924 0.076575975 + 1350 30.07322 2459.141 2317.5852 160.89573 141.55579 651.85736 447.40791 400.66662 29.060882 -461.45016 1305884.3 -1306810.3 693.5247 48631.318 250.14112 3.5619231 + 1400 31.14859 2479.6103 2285.6714 158.68015 193.93893 582.54135 457.54445 430.29301 30.184026 -449.49877 1305955.6 -1306812.8 930.44669 48631.318 247.21806 2.5941109 + 1450 32.226914 2498.357 2286.4857 158.73668 211.87137 434.79636 477.95951 402.79572 31.070593 -406.60139 1306086.4 -1306814.5 2933.5045 48631.318 248.74572 0.058613153 + 1500 33.410717 2546.6608 2423.6247 168.25741 123.03609 392.07322 456.01243 385.97344 29.255562 -417.91413 1306089.9 -1306812.3 3333.391 48631.318 263.6939 0.011242005 + 1550 34.466176 2596.5534 2325.2208 161.42583 271.33259 462.52172 469.54241 461.20405 34.616224 -423.51068 1306080.4 -1306813.4 2155.1194 48631.318 252.98718 0.011190963 + 1600 35.524206 2646.7837 2387.8846 165.77619 258.8991 424.60563 484.95051 449.57767 33.318683 -395.68293 1306077 -1306814.8 1291.42 48631.318 259.80456 0.01242131 + 1650 36.582854 2700.2921 2387.3119 165.73643 312.98026 431.01369 496.39909 455.52591 32.725057 -357.65832 1306070.3 -1306815.3 5006.9348 48631.318 259.70291 0.081728845 + 1700 37.641527 2777.9572 2386.7777 165.69934 391.1795 636.55763 523.11512 482.8483 35.185863 -391.0955 1305919.8 -1306815.2 2192.6733 48631.318 258.1403 2.7324891 + 1750 38.722299 2829.6167 2559.2488 177.67295 270.36793 684.60746 479.95058 446.29664 31.887359 -385.83616 1305832.5 -1306819 1683.6061 48631.318 276.955 2.6459088 + 1800 39.800548 2835.7772 2465.7031 171.17865 370.07414 470.05306 508.38361 479.70121 37.826988 -369.0694 1306062.8 -1306819.6 3022.9801 48631.318 268.22328 0.097437593 + 1850 40.878327 2857.76 2504.4099 173.86582 353.35016 436.05857 516.10495 487.70907 36.514477 -385.43957 1306078.9 -1306816.5 2950.6415 48631.318 272.48049 0.016822774 + 1900 41.9583 2867.7843 2528.8424 175.56202 338.94193 446.38058 509.30719 485.04661 37.284135 -402.67104 1306076.5 -1306812.9 3161.5835 48631.318 275.1418 0.011620333 + 1950 43.058281 2861.3388 2513.8846 174.5236 347.45414 470.99292 536.81741 467.97736 36.047648 -430.00695 1306079.3 -1306813.6 739.25154 48631.318 273.50953 0.020089235 + 2000 44.142059 2838.068 2530.3189 175.66453 307.74914 423.19157 516.85371 454.76945 35.048253 -387.49234 1306074.6 -1306809.3 4324.0966 48631.318 275.23081 0.13784772 +Loop time of 44.1421 on 4 procs for 2000 steps with 5500 atoms + +Performance: 1.957 ns/day, 12.262 hours/ns, 45.308 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.008 | 22.592 | 23.892 | 21.7 | 51.18 +Bond | 4.8951 | 5.1338 | 5.2542 | 6.4 | 11.63 +Kspace | 9.1158 | 10.514 | 12.296 | 35.3 | 23.82 +Neigh | 0.63826 | 0.63849 | 0.63875 | 0.0 | 1.45 +Comm | 0.78008 | 0.80146 | 0.84186 | 2.7 | 1.82 +Output | 0.0036852 | 0.0040929 | 0.0052037 | 1.0 | 0.01 +Modify | 4.3966 | 4.4074 | 4.4147 | 0.3 | 9.98 +Other | | 0.05088 | | | 0.12 + +Nlocal: 1375 ave 1415 max 1340 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 8101 ave 8147 max 8056 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 326274 ave 342552 max 306832 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 1305095 +Ave neighs/atom = 237.29 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 44 +Dangerous builds = 0 +Total wall time: 0:00:44 diff --git a/examples/USER/lb/polymer/data.polymer b/examples/USER/lb/polymer/data.polymer old mode 100755 new mode 100644 diff --git a/examples/USER/lb/polymer/in.polymer_default_gamma b/examples/USER/lb/polymer/in.polymer_default_gamma old mode 100755 new mode 100644 diff --git a/examples/USER/lb/polymer/in.polymer_setgamma b/examples/USER/lb/polymer/in.polymer_setgamma old mode 100755 new mode 100644 diff --git a/examples/USER/meso/README b/examples/USER/meso/README new file mode 100644 index 0000000000..4accc7ba01 --- /dev/null +++ b/examples/USER/meso/README @@ -0,0 +1,40 @@ +This directory contains input scripts for performing +simulations with these models: + +eDPD - energy-conserving dissipative particle dynamics +mDPD - many-body dissipative particle dynamics +tDPD - transport dissipative particle dynamics + +1) eDPD: The input script in.mdpd is an example simulation of +measuring the thermal conductivity by heat conduction analog of +periodic Poiseuille flow. The initial eDPD system is randomly filled +by many eDPD particles, and a set command "edpd/temp" gives the +initial temperature and a set command "edpd/cv" gives the heat +capacity of eDPD particles. A non-contact heat source/sink term is +applied by a fix command "edpd/source". A compute command +"edpd/temp/atom" obtain the temperature on each eDPD particle. The +simulation will generate a file named "temp.profile" showing the +temperature profile. For details please see online LAMMPS +documentation and Fig.12 in the paper Z. Li, et al. J Comput Phys, +2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 + +2) mDPD: The input script "in.mdpd" is an example simulation of +oscillations of a free liquid droplet. The initial configuration is a +liquid film whose particles are in a fcc lattice created by the +command "create atoms". Then the liquid film has a tendency to form a +spherical droplet under the effect of surface tension. For details +please see online LAMMPS documentation and the paper Z. Li, et +al. Phys Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 + +3) tDPD: The input script in.tdpd is an example simulation of +computing the effective diffusion coefficient of a tDPD system using a +method analogous to the periodic Poiseuille flow. Command "atom_style +tdpd 2" specifies the tDPD system with two chemical species. The +initial tDPD system is randomly filled by many tDPD particles, and a +set "cc" command gives initial concentration for each chemical +species. Fix commands "tdpd/source" add source terms and compute +commands "tdpd/cc/atom" obtain the chemical concentration on each tDPD +particle. The simulation will generate a file named "cc.profile" +showing the concentration profiles of the two chemical species. For +details please see online LAMMPS documentation and Fig.1 in the paper +Z. Li, et al. J Chem Phys, 2015, 143: 014101. DOI: 10.1063/1.4923254 diff --git a/examples/USER/meso/edpd/in.edpd b/examples/USER/meso/edpd/in.edpd new file mode 100644 index 0000000000..af1a79d73d --- /dev/null +++ b/examples/USER/meso/edpd/in.edpd @@ -0,0 +1,54 @@ +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * edpd/temp 1.0 +set atom * edpd/cv 1.0E5 + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & + power 10.54 -3.66 3.44 -4.10 & + kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 diff --git a/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 new file mode 100644 index 0000000000..af975f877c --- /dev/null +++ b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * edpd/temp 1.0 + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 201.73366 + 100 1.0069712 43.754293 0 45.264656 199.5369 + 200 0.98667561 43.716052 0 45.195973 196.72854 + 300 1.0036944 43.706299 0 45.211746 195.35714 + 400 1.0024228 43.697014 0 45.200554 197.0062 + 500 0.99968161 43.687445 0 45.186873 193.80596 +Loop time of 80.7995 on 1 procs for 500 steps with 16000 atoms + +Performance: 5346.567 tau/day, 6.188 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 75.106 | 75.106 | 75.106 | 0.0 | 92.95 +Neigh | 4.9836 | 4.9836 | 4.9836 | 0.0 | 6.17 +Comm | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.39 +Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 +Modify | 0.29985 | 0.29985 | 0.29985 | 0.0 | 0.37 +Other | | 0.09751 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14091 ave 14091 max 14091 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749111 ave 749111 max 749111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749111 +Ave neighs/atom = 46.8194 +Neighbor list builds = 181 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.99968161 43.687397 0 45.186825 196.38426 + 100 1.0041443 43.668196 0 45.174318 195.38066 + 200 0.99628392 43.666173 0 45.160505 197.84675 + 300 1.0029116 43.66224 0 45.166513 199.67414 + 400 0.99922193 43.64406 0 45.142799 196.94404 + 500 0.99355431 43.623266 0 45.113505 195.94136 +Loop time of 80.7742 on 1 procs for 500 steps with 16000 atoms + +Performance: 5348.242 tau/day, 6.190 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 75.073 | 75.073 | 75.073 | 0.0 | 92.94 +Neigh | 4.8786 | 4.8786 | 4.8786 | 0.0 | 6.04 +Comm | 0.31086 | 0.31086 | 0.31086 | 0.0 | 0.38 +Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 +Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 0.51 +Other | | 0.09731 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14091 ave 14091 max 14091 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749667 ave 749667 max 749667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749667 +Ave neighs/atom = 46.8542 +Neighbor list builds = 178 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:41 diff --git a/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 new file mode 100644 index 0000000000..21206d38c6 --- /dev/null +++ b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * edpd/temp 1.0 + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.979 | 4.985 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 199.51547 + 100 1.0106415 43.744371 0 45.260239 196.39598 + 200 1.0053215 43.714413 0 45.222301 195.35298 + 300 0.99886399 43.713356 0 45.211559 196.74821 + 400 1.0035264 43.699086 0 45.204282 195.47446 + 500 1.0025285 43.698051 0 45.20175 197.27042 +Loop time of 21.165 on 4 procs for 500 steps with 16000 atoms + +Performance: 20411.046 tau/day, 23.624 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.713 | 19.101 | 19.41 | 6.0 | 90.25 +Neigh | 1.2687 | 1.2925 | 1.3177 | 1.5 | 6.11 +Comm | 0.33013 | 0.66337 | 1.0747 | 34.3 | 3.13 +Output | 0.00023484 | 0.00028092 | 0.00036526 | 0.0 | 0.00 +Modify | 0.073931 | 0.075277 | 0.076306 | 0.3 | 0.36 +Other | | 0.03227 | | | 0.15 + +Nlocal: 4000 ave 4067 max 3930 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 5997.5 ave 6052 max 5943 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 187388 ave 193157 max 181221 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 749552 +Ave neighs/atom = 46.847 +Neighbor list builds = 181 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Per MPI rank memory allocation (min/avg/max) = 5.221 | 5.23 | 5.236 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.0025285 43.69801 0 45.201708 194.00452 + 100 0.9885969 43.679927 0 45.16273 196.28442 + 200 1.0028463 43.663067 0 45.167242 198.25592 + 300 1.0027516 43.648817 0 45.152851 198.82226 + 400 0.99695312 43.641469 0 45.136805 197.97499 + 500 0.98202292 43.627163 0 45.100105 199.16319 +Loop time of 21.576 on 4 procs for 500 steps with 16000 atoms + +Performance: 20022.203 tau/day, 23.174 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.438 | 19.121 | 19.812 | 14.1 | 88.62 +Neigh | 1.2568 | 1.2885 | 1.325 | 2.5 | 5.97 +Comm | 0.29482 | 1.0219 | 1.7352 | 63.9 | 4.74 +Output | 0.00027728 | 0.00029719 | 0.0003531 | 0.0 | 0.00 +Modify | 0.11153 | 0.11265 | 0.1135 | 0.2 | 0.52 +Other | | 0.03194 | | | 0.15 + +Nlocal: 4000 ave 4092 max 3899 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 5974 ave 6019 max 5915 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 187414 ave 196149 max 178418 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 749658 +Ave neighs/atom = 46.8536 +Neighbor list builds = 181 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:42 diff --git a/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 new file mode 100644 index 0000000000..469b550258 --- /dev/null +++ b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group density/number +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 801.636 0.986368 4.00818 + 2 -8.5 809.788 0.966281 4.04894 + 3 -7.5 819.754 0.952764 4.09877 + 4 -6.5 820.364 0.944592 4.10182 + 5 -5.5 826.146 0.940968 4.13073 + 6 -4.5 819.52 0.941415 4.0976 + 7 -3.5 815.182 0.945887 4.07591 + 8 -2.5 817.168 0.95487 4.08584 + 9 -1.5 817.282 0.969225 4.08641 + 10 -0.5 804.204 0.989552 4.02102 + 11 0.5 793.266 1.01015 3.96633 + 12 1.5 789.056 1.0308 3.94528 + 13 2.5 784.344 1.04568 3.92172 + 14 3.5 780.592 1.05508 3.90296 + 15 4.5 772.218 1.05968 3.86109 + 16 5.5 776.968 1.06003 3.88484 + 17 6.5 780.858 1.05612 3.90429 + 18 7.5 786.174 1.04752 3.93087 + 19 8.5 788.922 1.03347 3.94461 + 20 9.5 796.558 1.01278 3.98279 diff --git a/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 new file mode 100644 index 0000000000..1c50a9b6e5 --- /dev/null +++ b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group density/number +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 801.642 0.986089 4.00821 + 2 -8.5 819.168 0.966072 4.09584 + 3 -7.5 817.382 0.952718 4.08691 + 4 -6.5 818 0.944633 4.09 + 5 -5.5 817.806 0.941105 4.08903 + 6 -4.5 826.11 0.941499 4.13055 + 7 -3.5 821.946 0.945922 4.10973 + 8 -2.5 816.202 0.954889 4.08101 + 9 -1.5 813.202 0.969281 4.06601 + 10 -0.5 798.904 0.989463 3.99452 + 11 0.5 798.056 1.01005 3.99028 + 12 1.5 793.114 1.03073 3.96557 + 13 2.5 782.812 1.04569 3.91406 + 14 3.5 775.69 1.05498 3.87845 + 15 4.5 778.094 1.05965 3.89047 + 16 5.5 778.856 1.06002 3.89428 + 17 6.5 780.51 1.05621 3.90255 + 18 7.5 780.518 1.04782 3.90259 + 19 8.5 789.698 1.03348 3.94849 + 20 9.5 792.29 1.01261 3.96145 diff --git a/examples/USER/meso/mdpd/in.mdpd b/examples/USER/meso/mdpd/in.mdpd new file mode 100644 index 0000000000..b0740c8227 --- /dev/null +++ b/examples/USER/meso/mdpd/in.mdpd @@ -0,0 +1,52 @@ +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd + +lattice fcc 6 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +#dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 diff --git a/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 new file mode 100644 index 0000000000..c3c14da559 --- /dev/null +++ b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (11 Aug 2017) +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd +Created orthogonal box = (-25 -10 -10) to (25 10 10) + 1 by 1 by 1 MPI processor grid + +lattice fcc 6 +Lattice spacing in x,y,z = 0.87358 0.87358 0.87358 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film +Created 14333 atoms + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 77 31 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair mdpd/rhosum, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair mdpd, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.931 | 9.931 | 9.931 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -13.346542 0 -11.846647 -6.8495478 + 100 1.0321029 -7.2846779 0 -5.7366316 -0.77640205 + 200 1.042287 -6.9534532 0 -5.3901317 -0.27750815 + 300 1.0583027 -6.8483105 0 -5.2609672 -0.30347708 + 400 1.0493719 -6.8648608 0 -5.2909127 -0.15312495 + 500 1.0723786 -6.8341085 0 -5.2256528 0.017227511 + 600 1.0545695 -6.8152957 0 -5.2335517 -0.024362439 + 700 1.0507193 -6.8076033 0 -5.2316344 -0.07101536 + 800 1.0531856 -6.9378568 0 -5.3581886 -0.053943939 + 900 1.0442995 -6.8501126 0 -5.2837726 -0.13347942 + 1000 1.0335049 -6.8883554 0 -5.3382062 -0.18420426 + 1100 1.0287276 -6.8298226 0 -5.2868389 -0.12081558 + 1200 1.0322527 -6.9462828 0 -5.3980117 -0.18047625 + 1300 1.0599443 -6.9449975 0 -5.355192 -0.011763589 + 1400 1.0560932 -6.845479 0 -5.2614498 0.032130055 + 1500 1.0432786 -6.9035877 0 -5.338779 -0.10268662 + 1600 1.064183 -6.9116836 0 -5.3155205 -0.060722129 + 1700 1.0586249 -6.8768278 0 -5.2890013 0.037005566 + 1800 1.0576064 -7.0060193 0 -5.4197204 -0.036211254 + 1900 1.0595141 -6.838741 0 -5.2495807 -0.12395681 + 2000 1.0650509 -6.897976 0 -5.3005111 0.003594807 + 2100 1.0768273 -6.8874245 0 -5.2722962 0.033283489 + 2200 1.0511606 -6.9823162 0 -5.4056854 0.015008427 + 2300 1.0461138 -6.8820601 0 -5.3129988 0.064646933 + 2400 1.0485369 -6.9437148 0 -5.3710191 -0.16534939 + 2500 1.0507221 -6.9394786 0 -5.3635054 -0.098289859 + 2600 1.0518352 -6.8947578 0 -5.3171152 -0.011666785 + 2700 1.0402369 -6.9273377 0 -5.3670913 0.035267073 + 2800 1.0426109 -6.912024 0 -5.3482168 0.049597305 + 2900 1.0358928 -6.9574778 0 -5.4037471 -0.063216561 + 3000 1.0351023 -6.9844192 0 -5.4318742 -0.10323465 + 3100 1.0255005 -6.9382486 0 -5.4001052 -0.073954735 + 3200 1.0150616 -6.9843183 0 -5.4618321 -0.095136405 + 3300 1.0118112 -6.9522082 0 -5.4345973 -0.12686179 + 3400 1.0071522 -6.970158 0 -5.4595351 -0.012487475 + 3500 1.0041758 -6.9773019 0 -5.4711433 -0.098027653 + 3600 1.0189298 -6.9393039 0 -5.4110158 0.061631719 + 3700 1.012442 -6.9341423 0 -5.4155852 0.10442772 + 3800 1.0021246 -6.9594374 0 -5.4563553 -0.081535223 + 3900 1.0165002 -6.9045321 0 -5.3798882 -0.0088283303 + 4000 1.0077099 -6.9145511 0 -5.4030918 0.048349691 +Loop time of 135.409 on 1 procs for 4000 steps with 14333 atoms + +Performance: 25522.736 tau/day, 29.540 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 93.074 | 93.074 | 93.074 | 0.0 | 68.74 +Neigh | 40.192 | 40.192 | 40.192 | 0.0 | 29.68 +Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.14 +Output | 0.41756 | 0.41756 | 0.41756 | 0.0 | 0.31 +Modify | 1.0706 | 1.0706 | 1.0706 | 0.0 | 0.79 +Other | | 0.4581 | | | 0.34 + +Nlocal: 14333 ave 14333 max 14333 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11 ave 11 max 11 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 401803 ave 401803 max 401803 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 803606 ave 803606 max 803606 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 803606 +Ave neighs/atom = 56.0668 +Neighbor list builds = 1050 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:15 diff --git a/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 new file mode 100644 index 0000000000..ec3d8fbddc --- /dev/null +++ b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (11 Aug 2017) +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd +Created orthogonal box = (-25 -10 -10) to (25 10 10) + 4 by 1 by 1 MPI processor grid + +lattice fcc 6 +Lattice spacing in x,y,z = 0.87358 0.87358 0.87358 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film +Created 14333 atoms + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 77 31 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair mdpd/rhosum, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair mdpd, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.265 | 6.655 | 7.045 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -13.346542 0 -11.846647 -6.9757225 + 100 1.0406108 -7.2500697 0 -5.6892624 -0.80306477 + 200 1.0535506 -6.9452928 0 -5.3650772 -0.39911584 + 300 1.0644295 -6.8599907 0 -5.2634577 -0.2997968 + 400 1.0780123 -6.9471342 0 -5.3302286 -0.06274869 + 500 1.0672153 -6.8269984 0 -5.2262872 0.021251762 + 600 1.0634304 -6.8366569 0 -5.2416226 -0.021863333 + 700 1.0544807 -6.8272074 0 -5.2455967 -0.0064688066 + 800 1.0556172 -6.8859788 0 -5.3026634 0.023983333 + 900 1.0436201 -6.9246523 0 -5.3593313 -0.12409618 + 1000 1.0617016 -6.8632331 0 -5.2707919 -0.1145505 + 1100 1.0323831 -6.951554 0 -5.4030874 -0.030031884 + 1200 1.0407785 -6.931048 0 -5.3699892 -0.018362136 + 1300 1.0380953 -6.8785296 0 -5.3214953 -0.099308737 + 1400 1.0418898 -6.8998 0 -5.3370743 -0.14199421 + 1500 1.0487254 -6.9671212 0 -5.3941429 -0.12132644 + 1600 1.0561042 -6.8948881 0 -5.3108424 -0.09627292 + 1700 1.0524479 -6.9531441 0 -5.3745823 -0.11959782 + 1800 1.0541197 -6.9219819 0 -5.3409126 0.032964029 + 1900 1.0531221 -6.8805815 0 -5.3010085 0.030124685 + 2000 1.0531819 -6.8612868 0 -5.2816242 -0.076876781 + 2100 1.0757791 -6.919875 0 -5.3063189 -0.04060439 + 2200 1.069423 -6.9005754 0 -5.2965527 0.015347467 + 2300 1.0403109 -6.9015402 0 -5.3411827 0.0034687897 + 2400 1.0547448 -6.9325539 0 -5.3505471 -0.021202325 + 2500 1.0404195 -6.8494675 0 -5.2889472 0.086947847 + 2600 1.0499828 -6.9861392 0 -5.4112749 -0.018079308 + 2700 1.0294278 -6.8525151 0 -5.3084811 0.16911472 + 2800 1.0220652 -6.8993978 0 -5.366407 0.064820531 + 2900 1.0347904 -6.9322703 0 -5.3801929 -0.11384964 + 3000 1.0391372 -6.9519088 0 -5.3933117 0.003050577 + 3100 1.0335828 -7.0090074 0 -5.4587413 -0.17366664 + 3200 1.0211896 -6.9421289 0 -5.4104513 0.025299853 + 3300 1.0019232 -6.9426488 0 -5.4398688 -0.098334724 + 3400 1.0203541 -6.9310981 0 -5.4006737 -0.0015544982 + 3500 1.0076794 -6.9519932 0 -5.4405796 -0.056956902 + 3600 1.0086525 -6.9620979 0 -5.4492247 0.020014884 + 3700 1.0046112 -7.0011625 0 -5.4943508 -0.083936527 + 3800 1.0096867 -6.9470382 0 -5.4326138 -0.089521759 + 3900 1.0074482 -6.9959414 0 -5.4848745 -0.11873698 + 4000 1.01222 -6.9535694 0 -5.4353454 0.042191466 +Loop time of 63.0327 on 4 procs for 4000 steps with 14333 atoms + +Performance: 54828.695 tau/day, 63.459 timesteps/s +98.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.591 | 29.795 | 42.814 | 236.6 | 47.27 +Neigh | 2.0347 | 10.239 | 18.555 | 255.6 | 16.24 +Comm | 0.70099 | 6.0601 | 11.386 | 207.4 | 9.61 +Output | 0.20713 | 0.40902 | 0.61087 | 31.5 | 0.65 +Modify | 0.058089 | 0.27033 | 0.4851 | 40.7 | 0.43 +Other | | 16.26 | | | 25.79 + +Nlocal: 3583.25 ave 7207 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1055.75 ave 2131 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 100549 ave 202192 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 201098 ave 404372 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 804390 +Ave neighs/atom = 56.1215 +Neighbor list builds = 1049 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:03 diff --git a/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 new file mode 100644 index 0000000000..a872600504 --- /dev/null +++ b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group c_cc2 +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000 + 1 -9.5 797.17 0.986661 1.0077 + 2 -8.5 802.61 0.967974 1.02003 + 3 -7.5 795.46 0.957045 1.02873 + 4 -6.5 806.46 0.951271 1.03428 + 5 -5.5 802.34 0.94898 1.03692 + 6 -4.5 799.84 0.949378 1.03673 + 7 -3.5 798.4 0.952505 1.03374 + 8 -2.5 800.36 0.959322 1.02778 + 9 -1.5 797.65 0.971516 1.01867 + 10 -0.5 808.88 0.990644 1.00626 + 11 0.5 786.29 1.00924 0.993828 + 12 1.5 807.16 1.02831 0.981436 + 13 2.5 797.54 1.04071 0.972184 + 14 3.5 799.67 1.04749 0.966258 + 15 4.5 799.61 1.05063 0.963256 + 16 5.5 806.11 1.05105 0.963052 + 17 6.5 803.67 1.04877 0.965688 + 18 7.5 797.39 1.04305 0.971187 + 19 8.5 801.85 1.03208 0.97993 + 20 9.5 791.54 1.01351 0.992209 diff --git a/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 new file mode 100644 index 0000000000..de34ef26c3 --- /dev/null +++ b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group c_cc2 +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000 + 1 -9.5 806.92 0.986675 1.00766 + 2 -8.5 798.01 0.96792 1.02003 + 3 -7.5 805.43 0.956909 1.02883 + 4 -6.5 800.54 0.951207 1.03432 + 5 -5.5 794.14 0.948967 1.03691 + 6 -4.5 799.75 0.949379 1.03672 + 7 -3.5 799.65 0.952492 1.03374 + 8 -2.5 799.94 0.959331 1.02778 + 9 -1.5 800.96 0.971664 1.01861 + 10 -0.5 803.97 0.99074 1.00622 + 11 0.5 800.66 1.00949 0.993673 + 12 1.5 779.22 1.02824 0.981461 + 13 2.5 809.13 1.04056 0.972274 + 14 3.5 805.23 1.04747 0.966272 + 15 4.5 795.95 1.05061 0.96327 + 16 5.5 796.4 1.05105 0.963035 + 17 6.5 806.1 1.04883 0.965621 + 18 7.5 806.41 1.04305 0.971224 + 19 8.5 792.2 1.03211 0.979955 + 20 9.5 799.39 1.01362 0.992156 diff --git a/examples/USER/meso/tdpd/in.tdpd b/examples/USER/meso/tdpd/in.tdpd new file mode 100644 index 0000000000..5107e7a454 --- /dev/null +++ b/examples/USER/meso/tdpd/in.tdpd @@ -0,0 +1,54 @@ +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * cc 1 1.0 +set atom * cc 2 1.0 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 diff --git a/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 new file mode 100644 index 0000000000..21b618148c --- /dev/null +++ b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 @@ -0,0 +1,146 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * cc 1 1.0 + 16000 settings made for cc index 1 +set atom * cc 2 1.0 + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 202.19166 + 50 0.99837766 43.949877 0 45.447349 195.80936 + 100 0.99846831 43.756995 0 45.254604 198.22348 + 150 1.0026903 43.72408 0 45.228021 196.61676 + 200 1.0063144 43.722388 0 45.231765 194.17954 + 250 1.0032304 43.721864 0 45.226615 197.85829 + 300 0.9932656 43.703526 0 45.193331 196.57406 + 350 1.0002916 43.720498 0 45.220841 193.55346 + 400 0.99475486 43.722965 0 45.215004 196.81546 + 450 1.0011803 43.712447 0 45.214124 200.46118 + 500 1.0009006 43.708984 0 45.210241 197.38953 +Loop time of 96.0326 on 1 procs for 500 steps with 16000 atoms + +Performance: 4498.474 tau/day, 5.207 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 90.083 | 90.083 | 90.083 | 0.0 | 93.80 +Neigh | 5.049 | 5.049 | 5.049 | 0.0 | 5.26 +Comm | 0.34141 | 0.34141 | 0.34141 | 0.0 | 0.36 +Output | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.00 +Modify | 0.45991 | 0.45991 | 0.45991 | 0.0 | 0.48 +Other | | 0.09865 | | | 0.10 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14091 ave 14091 max 14091 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749379 ave 749379 max 749379 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749379 +Ave neighs/atom = 46.8362 +Neighbor list builds = 183 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.0009006 43.708984 0 45.210241 199.3205 + 50 1.0007276 43.704844 0 45.205842 197.77053 + 100 1.0039032 43.714201 0 45.219961 197.31118 +Loop time of 19.0326 on 1 procs for 100 steps with 16000 atoms + +Performance: 4539.577 tau/day, 5.254 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.842 | 17.842 | 17.842 | 0.0 | 93.74 +Neigh | 0.98674 | 0.98674 | 0.98674 | 0.0 | 5.18 +Comm | 0.066013 | 0.066013 | 0.066013 | 0.0 | 0.35 +Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 +Modify | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.62 +Other | | 0.02012 | | | 0.11 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14126 ave 14126 max 14126 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 748927 ave 748927 max 748927 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 748927 +Ave neighs/atom = 46.8079 +Neighbor list builds = 37 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:55 diff --git a/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 new file mode 100644 index 0000000000..6cd99168f4 --- /dev/null +++ b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 @@ -0,0 +1,146 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * cc 1 1.0 + 16000 settings made for cc index 1 +set atom * cc 2 1.0 + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.814 | 4.823 | 4.829 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 199.65978 + 50 1.0153476 43.948796 0 45.471722 198.3346 + 100 1.0064284 43.754875 0 45.264424 197.5308 + 150 0.99609985 43.726751 0 45.220807 197.50623 + 200 1.0016604 43.720283 0 45.22268 197.81129 + 250 1.0054979 43.718568 0 45.22672 195.79405 + 300 0.9997618 43.716617 0 45.216166 197.84788 + 350 0.99170101 43.72093 0 45.208389 196.07711 + 400 1.0043692 43.71648 0 45.22294 199.55247 + 450 1.0086263 43.709988 0 45.222833 198.20516 + 500 1.0029076 43.717879 0 45.222146 197.26281 +Loop time of 24.5533 on 4 procs for 500 steps with 16000 atoms + +Performance: 17594.412 tau/day, 20.364 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 22.236 | 22.418 | 22.736 | 4.0 | 91.30 +Neigh | 1.2759 | 1.2883 | 1.3077 | 1.1 | 5.25 +Comm | 0.35749 | 0.69526 | 0.88462 | 24.1 | 2.83 +Output | 0.00043321 | 0.00050318 | 0.00070691 | 0.0 | 0.00 +Modify | 0.11555 | 0.11648 | 0.11888 | 0.4 | 0.47 +Other | | 0.03473 | | | 0.14 + +Nlocal: 4000 ave 4012 max 3982 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 5986.25 ave 6016 max 5956 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 187309 ave 188264 max 186087 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 749235 +Ave neighs/atom = 46.8272 +Neighbor list builds = 180 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.074 | 5.082 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.0029076 43.717879 0 45.222146 198.45789 + 50 1.0077982 43.713264 0 45.224867 196.56183 + 100 1.0036823 43.708022 0 45.213451 196.00815 +Loop time of 4.79577 on 4 procs for 100 steps with 16000 atoms + +Performance: 18015.870 tau/day, 20.852 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.3481 | 4.39 | 4.4398 | 1.7 | 91.54 +Neigh | 0.25477 | 0.25675 | 0.25963 | 0.4 | 5.35 +Comm | 0.059327 | 0.11194 | 0.15608 | 11.0 | 2.33 +Output | 0.00011206 | 0.00011748 | 0.00011992 | 0.0 | 0.00 +Modify | 0.030417 | 0.030622 | 0.030739 | 0.1 | 0.64 +Other | | 0.006301 | | | 0.13 + +Nlocal: 4000 ave 4010 max 3987 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 5985.25 ave 6025 max 5959 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 187304 ave 188092 max 186449 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 749216 +Ave neighs/atom = 46.826 +Neighbor list builds = 38 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:29 diff --git a/examples/USER/mgpt/log.lammps b/examples/USER/mgpt/log.lammps deleted file mode 100644 index 9485c36e47..0000000000 --- a/examples/USER/mgpt/log.lammps +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (23 Oct 2015) -# script for mgpt t=0 eos with relaxed vacancy in bcc structure: -# input for relaxed vacancy formation energy at constant pressure - -echo screen -Lattice spacing in x,y,z = 6.23812 6.23812 6.23812 -Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906) - 1 by 1 by 1 MPI processor grid -Created 250 atoms -Deleted 1 atoms, new total = 249 -Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.1712 - ghost atom cutoff = 13.1712 - binsize = 6.58562 -> bins = 5 5 5 -Memory usage per processor = 4.66978 Mbytes -Step Volume Temp PotEng TotEng Press - 0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09 - 10 30343.887 0 -74.002332 -74.002332 -1.107516e+09 - 20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09 - 30 30343.887 0 -74.005762 -74.005762 -1.143304e+09 - 40 30343.887 0 -74.006116 -74.006116 -1.149395e+09 - 50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09 - 60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09 - 70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09 - 80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09 - 90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09 - 100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09 - 110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09 - 120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09 - 130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09 - 139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09 -Loop time of 4.33109 on 1 procs for 139 steps with 249 atoms - -92.4% CPU use with 1 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -73.9945109564 -74.0063705487 -74.0063705557 - Force two-norm initial, final = 0.0366227 8.09081e-05 - Force max component initial, final = 0.00730948 8.05242e-06 - Final line search alpha, max atom move = 1 8.05242e-06 - Iterations, force evaluations = 139 139 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3064 | 4.3064 | 4.3064 | 0.0 | 99.43 -Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.44 -Comm | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.04 -Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.00297 | | | 0.07 - -Nlocal: 249 ave 249 max 249 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1479 ave 1479 max 1479 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7936 ave 7936 max 7936 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15872 ave 15872 max 15872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15872 -Ave neighs/atom = 63.743 -Neighbor list builds = 4 -Dangerous builds = 0 -number of atoms = 249 -atomic volume (a.u.) = 121.863 -total energy (ry/atom) = -0.594428679162064 -pressure (gpa) = -1.15783109519801 -249 121.863 -148.012741111354 -1.15783109519801 -121.863 -0.594428679162064 -1.15783109519801 -Total wall time: 0:00:04 diff --git a/examples/USER/misc/extep/BN.data b/examples/USER/misc/extep/BN.data new file mode 100644 index 0000000000..3f51bdff61 --- /dev/null +++ b/examples/USER/misc/extep/BN.data @@ -0,0 +1,116 @@ +info: BN sample with r_BN=1.45 + +100 atoms +2 atom types + +0.0 21.75000000 xlo xhi +0.0 12.55736835 ylo yhi +0.0 50.00000000 zlo zhi + +Masses + +1 10.811 +2 14.0067 + +Atoms + + 1 1 0.00000000 0.00000000 0.00000000 + 2 2 1.45000000 0.00000000 0.00000000 + 3 1 2.17500000 1.25573684 0.00000000 + 4 2 3.62500000 1.25573684 0.00000000 + 5 1 0.00000000 2.51147367 0.00000000 + 6 2 1.45000000 2.51147367 0.00000000 + 7 1 2.17500000 3.76721051 0.00000000 + 8 2 3.62500000 3.76721051 0.00000000 + 9 1 0.00000000 5.02294734 0.00000000 + 10 2 1.45000000 5.02294734 0.00000000 + 11 1 2.17500000 6.27868418 0.00000000 + 12 2 3.62500000 6.27868418 0.00000000 + 13 1 0.00000000 7.53442101 0.00000000 + 14 2 1.45000000 7.53442101 0.00000000 + 15 1 2.17500000 8.79015785 0.00000000 + 16 2 3.62500000 8.79015785 0.00000000 + 17 1 0.00000000 10.04589468 0.00000000 + 18 2 1.45000000 10.04589468 0.00000000 + 19 1 2.17500000 11.30163152 0.00000000 + 20 2 3.62500000 11.30163152 0.00000000 + 21 1 4.35000000 0.00000000 0.00000000 + 22 2 5.80000000 0.00000000 0.00000000 + 23 1 6.52500000 1.25573684 0.00000000 + 24 2 7.97500000 1.25573684 0.00000000 + 25 1 4.35000000 2.51147367 0.00000000 + 26 2 5.80000000 2.51147367 0.00000000 + 27 1 6.52500000 3.76721051 0.00000000 + 28 2 7.97500000 3.76721051 0.00000000 + 29 1 4.35000000 5.02294734 0.00000000 + 30 2 5.80000000 5.02294734 0.00000000 + 31 1 6.52500000 6.27868418 0.00000000 + 32 2 7.97500000 6.27868418 0.00000000 + 33 1 4.35000000 7.53442101 0.00000000 + 34 2 5.80000000 7.53442101 0.00000000 + 35 1 6.52500000 8.79015785 0.00000000 + 36 2 7.97500000 8.79015785 0.00000000 + 37 1 4.35000000 10.04589468 0.00000000 + 38 2 5.80000000 10.04589468 0.00000000 + 39 1 6.52500000 11.30163152 0.00000000 + 40 2 7.97500000 11.30163152 0.00000000 + 41 1 8.70000000 0.00000000 0.00000000 + 42 2 10.15000000 0.00000000 0.00000000 + 43 1 10.87500000 1.25573684 0.00000000 + 44 2 12.32500000 1.25573684 0.00000000 + 45 1 8.70000000 2.51147367 0.00000000 + 46 2 10.15000000 2.51147367 0.00000000 + 47 1 10.87500000 3.76721051 0.00000000 + 48 2 12.32500000 3.76721051 0.00000000 + 49 1 8.70000000 5.02294734 0.00000000 + 50 2 10.15000000 5.02294734 0.00000000 + 51 1 10.87500000 6.27868418 0.00000000 + 52 2 12.32500000 6.27868418 0.00000000 + 53 1 8.70000000 7.53442101 0.00000000 + 54 2 10.15000000 7.53442101 0.00000000 + 55 1 10.87500000 8.79015785 0.00000000 + 56 2 12.32500000 8.79015785 0.00000000 + 57 1 8.70000000 10.04589468 0.00000000 + 58 2 10.15000000 10.04589468 0.00000000 + 59 1 10.87500000 11.30163152 0.00000000 + 60 2 12.32500000 11.30163152 0.00000000 + 61 1 13.05000000 0.00000000 0.00000000 + 62 2 14.50000000 0.00000000 0.00000000 + 63 1 15.22500000 1.25573684 0.00000000 + 64 2 16.67500000 1.25573684 0.00000000 + 65 1 13.05000000 2.51147367 0.00000000 + 66 2 14.50000000 2.51147367 0.00000000 + 67 1 15.22500000 3.76721051 0.00000000 + 68 2 16.67500000 3.76721051 0.00000000 + 69 1 13.05000000 5.02294734 0.00000000 + 70 2 14.50000000 5.02294734 0.00000000 + 71 1 15.22500000 6.27868418 0.00000000 + 72 2 16.67500000 6.27868418 0.00000000 + 73 1 13.05000000 7.53442101 0.00000000 + 74 2 14.50000000 7.53442101 0.00000000 + 75 1 15.22500000 8.79015785 0.00000000 + 76 2 16.67500000 8.79015785 0.00000000 + 77 1 13.05000000 10.04589468 0.00000000 + 78 2 14.50000000 10.04589468 0.00000000 + 79 1 15.22500000 11.30163152 0.00000000 + 80 2 16.67500000 11.30163152 0.00000000 + 81 1 17.40000000 0.00000000 0.00000000 + 82 2 18.85000000 0.00000000 0.00000000 + 83 1 19.57500000 1.25573684 0.00000000 + 84 2 21.02500000 1.25573684 0.00000000 + 85 1 17.40000000 2.51147367 0.00000000 + 86 2 18.85000000 2.51147367 0.00000000 + 87 1 19.57500000 3.76721051 0.00000000 + 88 2 21.02500000 3.76721051 0.00000000 + 89 1 17.40000000 5.02294734 0.00000000 + 90 2 18.85000000 5.02294734 0.00000000 + 91 1 19.57500000 6.27868418 0.00000000 + 92 2 21.02500000 6.27868418 0.00000000 + 93 1 17.40000000 7.53442101 0.00000000 + 94 2 18.85000000 7.53442101 0.00000000 + 95 1 19.57500000 8.79015785 0.00000000 + 96 2 21.02500000 8.79015785 0.00000000 + 97 1 17.40000000 10.04589468 0.00000000 + 98 2 18.85000000 10.04589468 0.00000000 + 99 1 19.57500000 11.30163152 0.00000000 +100 2 21.02500000 11.30163152 0.00000000 diff --git a/examples/USER/misc/extep/in.extep-bn b/examples/USER/misc/extep/in.extep-bn new file mode 100644 index 0000000000..bb7ed0ea28 --- /dev/null +++ b/examples/USER/misc/extep/in.extep-bn @@ -0,0 +1,29 @@ +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 + +# System and atom definition +read_data BN.data # read lammps data file + +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# Potential +pair_style extep +pair_coeff * * ../../../../potentials/BN.extep B N + +# Output +thermo 10 +thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz +thermo_modify line one format float %14.8g + +# Setup NPT MD run +timestep 0.0001 # ps +velocity all create 300.0 12345 +fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0 +run 1000 diff --git a/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 new file mode 100644 index 0000000000..392e5c4f0e --- /dev/null +++ b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 @@ -0,0 +1,180 @@ +LAMMPS (23 Oct 2017) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 + +# System and atom definition +read_data BN.data # read lammps data file + orthogonal box = (0 0 0) to (21.75 12.5574 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 100 atoms + +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# Potential +pair_style extep +pair_coeff * * ../../../../potentials/BN.extep B N +Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28 + +# Output +thermo 10 +thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz +thermo_modify line one format float %14.8g + +# Setup NPT MD run +timestep 0.0001 # ps +velocity all create 300.0 12345 +fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0 +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2 + ghost atom cutoff = 4.2 + binsize = 2.1, bins = 11 6 24 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair extep, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.97 | 2.97 | 2.97 Mbytes +Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz + 0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163 + 10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669 + 20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466 + 30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774 + 40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816 + 50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356 + 60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563 + 70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845 + 80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581 + 90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017 + 100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002 + 110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026 + 120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543 + 130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885 + 140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692 + 150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431 + 160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423 + 170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931 + 180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042 + 190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617 + 200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732 + 210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782 + 220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678 + 230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768 + 240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858 + 250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868 + 260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734 + 270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105 + 280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327 + 290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636 + 300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956 + 310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897 + 320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258 + 330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433 + 340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049 + 350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178 + 360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702 + 370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158 + 380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259 + 390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214 + 400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087 + 410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966 + 420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469 + 430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249 + 440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885 + 450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503 + 460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423 + 470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548 + 480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781 + 490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169 + 500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918 + 510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822 + 520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391 + 530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114 + 540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824 + 550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851 + 560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742 + 570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914 + 580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617 + 590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153 + 600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957 + 610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573 + 620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607 + 630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477 + 640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539 + 650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368 + 660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883 + 670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717 + 680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066 + 690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586 + 700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051 + 710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491 + 720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637 + 730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762 + 740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622 + 750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492 + 760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106 + 770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677 + 780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407 + 790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114 + 800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405 + 810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795 + 820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929 + 830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861 + 840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538 + 850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393 + 860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062 + 870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117 + 880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401 + 890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884 + 900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525 + 910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974 + 920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207 + 930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745 + 940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758 + 950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818 + 960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256 + 970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162 + 980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179 + 990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737 + 1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697 +Loop time of 0.463574 on 1 procs for 1000 steps with 100 atoms + +Performance: 18.638 ns/day, 1.288 hours/ns, 2157.152 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 96.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.50 +Output | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.34 +Modify | 0.010602 | 0.010602 | 0.010602 | 0.0 | 2.29 +Other | | 0.001331 | | | 0.29 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1800 ave 1800 max 1800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1800 +Ave neighs/atom = 18 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 new file mode 100644 index 0000000000..c5c9236649 --- /dev/null +++ b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 @@ -0,0 +1,180 @@ +LAMMPS (23 Oct 2017) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 + +# System and atom definition +read_data BN.data # read lammps data file + orthogonal box = (0 0 0) to (21.75 12.5574 50) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 100 atoms + +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# Potential +pair_style extep +pair_coeff * * ../../../../potentials/BN.extep B N +Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28 + +# Output +thermo 10 +thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz +thermo_modify line one format float %14.8g + +# Setup NPT MD run +timestep 0.0001 # ps +velocity all create 300.0 12345 +fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0 +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2 + ghost atom cutoff = 4.2 + binsize = 2.1, bins = 11 6 24 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair extep, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.943 | 2.943 | 2.943 Mbytes +Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz + 0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163 + 10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669 + 20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466 + 30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774 + 40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816 + 50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356 + 60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563 + 70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845 + 80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581 + 90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017 + 100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002 + 110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026 + 120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543 + 130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885 + 140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692 + 150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431 + 160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423 + 170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931 + 180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042 + 190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617 + 200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732 + 210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782 + 220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678 + 230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768 + 240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858 + 250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868 + 260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734 + 270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105 + 280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327 + 290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636 + 300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956 + 310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897 + 320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258 + 330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433 + 340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049 + 350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178 + 360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702 + 370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158 + 380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259 + 390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214 + 400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087 + 410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966 + 420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469 + 430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249 + 440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885 + 450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503 + 460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423 + 470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548 + 480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781 + 490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169 + 500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918 + 510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822 + 520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391 + 530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114 + 540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824 + 550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851 + 560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742 + 570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914 + 580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617 + 590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153 + 600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957 + 610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573 + 620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607 + 630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477 + 640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539 + 650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368 + 660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883 + 670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717 + 680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066 + 690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586 + 700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051 + 710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491 + 720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637 + 730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762 + 740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622 + 750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492 + 760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106 + 770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677 + 780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407 + 790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114 + 800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405 + 810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795 + 820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929 + 830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861 + 840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538 + 850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393 + 860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062 + 870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117 + 880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401 + 890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884 + 900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525 + 910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974 + 920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207 + 930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745 + 940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758 + 950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818 + 960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256 + 970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162 + 980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179 + 990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737 + 1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697 +Loop time of 0.174508 on 4 procs for 1000 steps with 100 atoms + +Performance: 49.511 ns/day, 0.485 hours/ns, 5730.393 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12409 | 0.12834 | 0.13408 | 1.1 | 73.54 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.016369 | 0.021358 | 0.025324 | 2.7 | 12.24 +Output | 0.0023892 | 0.0025101 | 0.0028272 | 0.4 | 1.44 +Modify | 0.01733 | 0.018302 | 0.018958 | 0.5 | 10.49 +Other | | 0.003995 | | | 2.29 + +Nlocal: 25 ave 26 max 24 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 179 ave 180 max 178 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 450 ave 468 max 432 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1800 +Ave neighs/atom = 18 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/rhok/README.md b/examples/USER/misc/rhok/README.md new file mode 100644 index 0000000000..4e011255fc --- /dev/null +++ b/examples/USER/misc/rhok/README.md @@ -0,0 +1,74 @@ +# The Interface Pinning method for studying solid-liquid transitions + +In this example we will use the interface pinnig method to study a solid-liquid transition. +This is done by adding a harmonic potential to the Hamiltonian +that bias the system towards two-phase configurations: + + U_bias = 0.5*K*(Q-a)^2 + +The bias field couple to an order-parameter of crystallinity Q. The implementation use long-range order: + + Q=|rho_k|, + +where rho_k is the collective density field of the wave-vector k. +For future reference we note that the structure factor S(k) is given by the variance of the collective density field: + + S(k)=|rho_k|^2. + +### About the method + +It is recommended to get familiar with the interface pinning method by reading: + + [Ulf R. Pedersen, JCP 139, 104102 (2013)](http://dx.doi.org/10.1063/1.4818747) + +A detailed bibliography is provided at + + + +and a brief introduction can be found at YouTube: + + [![Interface Pinning](http://img.youtube.com/vi/F_79JZNdyoQ/0.jpg)](http://www.youtube.com/watch?v=F_79JZNdyoQ) + +### Implimentation in LAMMPS + +For this example we will be using the rhok fix. + + fix [name] [groupID] rhok [nx] [ny] [nz] [K] [a] + +This fix include a harmonic bias potential U_bias=0.5*K*(|rho_k|-a)^2 to the force calculation. +The elements of the wave-vector k is given by the nx, ny and nz input: + + k_x = (2 pi / L_x) * n_x, k_y = (2 pi / L_y) * n_y and k_z = (2 pi / L_z) * n_z. + +We will use a k vector that correspond to a Bragg peak. + +## Example: the Lennard-Jones (LJ) model + +We will use the interface pinning method to study melting of the LJ model +at temperature 0.8 and pressure 2.185. This is a coexistence state-point, and the method +can be used to show this. The present directory contains the input files that we will use: + + in.crystal + in.setup + in.pinning + +1. First we will determine the density of the crystal with the LAMMPS input file in.crystal. + From the output we get that the average density after equilibration is 0.9731. + We need this density to ensure hydrostatic pressure when in a two-phase simulation. + +2. Next, we setup a two-phase configuration using in.setup. + +3. Finally, we run a two-phase simulation with the bias-field applied using in.pinning. + The last column in the output show |rho_k|. We note that after a equilibration period + the value fluctuates around the anchor point (a) -- showing that this is indeed a coexistence + state point. + +The reference [JCP 139, 104102 (2013)](http://dx.doi.org/10.1063/1.4818747) gives details on using the method to find coexistence state points, +and the reference [JCP 142, 044104 (2015)](http://dx.doi.org/10.1063/1.4818747) show how the crystal growth rate can be computed from fluctuations. +That method have been experienced to be most effective in the slightly super-heated regime above the melting temperature. + +## Contact + + Ulf R. Pedersen; + ; + ulf AT urp.dk diff --git a/examples/USER/misc/rhok/in.crystal b/examples/USER/misc/rhok/in.crystal new file mode 100644 index 0000000000..55e9e59a06 --- /dev/null +++ b/examples/USER/misc/rhok/in.crystal @@ -0,0 +1,36 @@ +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes +lattice fcc 0.9731 +region my_box block 0 8.0 0 8.0 0 20.0 +create_box 1 my_box +region particles block 0 8.0 0 8.0 0 20.0 +create_atoms 1 region particles +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify tail no +pair_modify shift yes +mass 1 1.0 +velocity all create 1.6 1 mom yes rot yes + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet +fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32 + +# computing long-range order (no bias is added since k=0) +fix bias all rhok 16 0 0 0.0 0.0 + +# output +thermo 50 +thermo_style custom step temp press density f_bias[3] +# dump dumpXYZ all xyz 2000 traj.xyz + +# NOTE: this is cut short to 5000 steps for demonstration purposes +# run 100000 +run 5000 diff --git a/examples/USER/misc/rhok/in.pinning b/examples/USER/misc/rhok/in.pinning new file mode 100644 index 0000000000..0c220f480b --- /dev/null +++ b/examples/USER/misc/rhok/in.pinning @@ -0,0 +1,33 @@ +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes +read_data data.halfhalf +pair_coeff 1 1 1.0 1.0 2.5 +mass 1 1.0 + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet + +velocity all create 0.8 1 mom yes rot yes +fix ensemble all npt temp 0.8 0.8 4.0 z 2.185 2.185 8.0 +fix 100 all momentum 100 linear 1 1 1 + +# harmonic rho_k bias-field +# nx ny nz K a +fix bias all rhok 16 0 0 4.0 26.00 + +# output U_bias rho_k_RE rho_k_IM |rho_k| +thermo_style custom step temp pzz pe lz f_bias f_bias[1] f_bias[2] f_bias[3] +thermo 50 +# dump dumpXYZ all xyz 500 traj.xyz + +# NOTE: run reduced for demonstration purposes +# run 50000 +run 5000 diff --git a/examples/USER/misc/rhok/in.setup b/examples/USER/misc/rhok/in.setup new file mode 100644 index 0000000000..649b0f534c --- /dev/null +++ b/examples/USER/misc/rhok/in.setup @@ -0,0 +1,41 @@ +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes + +# fcc lattice +lattice fcc 0.9731 +region my_box block 0 8.0 0 8.0 0 20.0 +create_box 1 my_box +region particles block 0 8.0 0 8.0 0 20.0 +create_atoms 1 region particles +pair_coeff 1 1 1.0 1.0 2.5 +mass 1 1.0 +change_box all z final 0.0 34 remap units box + +# select particles in one side of the elongated box +region left plane 0 0 10 0 0 1 +group left region left + +velocity left create 6.0 1 mom yes rot yes + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet +fix ensemble left nve # Note: only move particle in left-hand side +fix langevin left langevin 3.0 0.8 100.0 2017 + +# outout +thermo_style custom step temp pzz pe lz +thermo 100 +# dump dumpXYZ all xyz 100 traj.xyz + +# run reduced for demonstration purposes +# run 10000 +run 5000 +write_data data.halfhalf diff --git a/examples/USER/misc/rhok/log.22Sep2017.crystal.g++.1 b/examples/USER/misc/rhok/log.22Sep2017.crystal.g++.1 new file mode 100644 index 0000000000..05fadb5c03 --- /dev/null +++ b/examples/USER/misc/rhok/log.22Sep2017.crystal.g++.1 @@ -0,0 +1,187 @@ +LAMMPS (22 Sep 2017) + using 1 OpenMP thread(s) per MPI task +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes +lattice fcc 0.9731 +Lattice spacing in x,y,z = 1.6019 1.6019 1.6019 +region my_box block 0 8.0 0 8.0 0 20.0 +create_box 1 my_box +Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379) + 1 by 1 by 1 MPI processor grid +region particles block 0 8.0 0 8.0 0 20.0 +create_atoms 1 region particles +Created 5120 atoms +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify tail no +pair_modify shift yes +mass 1 1.0 +velocity all create 1.6 1 mom yes rot yes + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet +fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32 + +# computing long-range order (no bias is added since k=0) +fix bias all rhok 16 0 0 0.0 0.0 + +# output +thermo 50 +thermo_style custom step temp press density f_bias[3] +# dump dumpXYZ all xyz 2000 traj.xyz + +# NOTE: this is cut short to 5000 steps for demonstration purposes +# run 100000 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes +Step Temp Press Density f_bias[3] + 0 1.6 -2.7568106 0.9731 71.554175 + 50 0.78457786 3.1029192 0.97362639 54.327705 + 100 0.85528971 2.4670259 0.97213457 55.189308 + 150 0.85241818 2.3210306 0.9698027 56.138125 + 200 0.82301385 2.3448692 0.96708227 55.735326 + 250 0.83076383 2.0890816 0.96425763 55.320625 + 300 0.81602823 2.0118796 0.96173925 54.095736 + 350 0.81084006 1.9122192 0.95979392 54.526429 + 400 0.80776593 1.8502174 0.95869117 54.434901 + 450 0.80694697 1.8435873 0.95851085 53.20809 + 500 0.81384248 1.8111331 0.95917305 53.419395 + 550 0.81027072 1.9222272 0.96056019 54.36723 + 600 0.81199582 2.0291945 0.96248486 54.888582 + 650 0.82507964 2.0706462 0.96467227 55.807137 + 700 0.832562 2.1471442 0.9668913 56.721267 + 750 0.83358138 2.2674672 0.968984 56.723838 + 800 0.83477542 2.3658275 0.97072603 56.234689 + 850 0.84722921 2.3506233 0.97189674 56.262424 + 900 0.83526965 2.4532068 0.97248856 56.219103 + 950 0.83174583 2.4763958 0.97249527 56.409813 + 1000 0.83022557 2.4334341 0.97194093 55.890858 + 1050 0.83208978 2.3478416 0.97092452 54.934691 + 1100 0.82789545 2.272404 0.9696152 54.90894 + 1150 0.82678617 2.1798046 0.96819776 54.927782 + 1200 0.8088841 2.1960256 0.96687735 54.914327 + 1250 0.81512784 2.0736261 0.96579008 53.927291 + 1300 0.81271067 2.0297138 0.96504188 54.289698 + 1350 0.8201767 1.9493976 0.96464115 55.342131 + 1400 0.80880489 2.0016987 0.96468463 55.757758 + 1450 0.8114196 2.0282699 0.96514115 55.865676 + 1500 0.81085664 2.0838361 0.96591869 56.553425 + 1550 0.81257075 2.1283157 0.96694549 56.921544 + 1600 0.82617645 2.1017986 0.96817075 56.858808 + 1650 0.82616141 2.1885582 0.96941073 56.717917 + 1700 0.81634174 2.2996967 0.97047447 56.453745 + 1750 0.82447573 2.2924266 0.97128663 56.916813 + 1800 0.83610432 2.236456 0.97178453 56.400752 + 1850 0.82479203 2.3103493 0.97197318 55.891368 + 1900 0.82298992 2.3059289 0.97181084 55.680563 + 1950 0.82098556 2.2801003 0.97138609 55.754406 + 2000 0.8181203 2.2480175 0.97078591 55.801363 + 2050 0.82822293 2.1208884 0.97004107 55.687 + 2100 0.7976818 2.2711199 0.96930169 55.459844 + 2150 0.81817848 2.0680351 0.96860201 56.514731 + 2200 0.80707457 2.1112141 0.96810519 55.504308 + 2250 0.81651111 2.0077603 0.96781161 55.635702 + 2300 0.80634534 2.0662241 0.96777177 56.051086 + 2350 0.80892831 2.0619333 0.96799037 56.548711 + 2400 0.82454203 1.9585394 0.9684672 56.695235 + 2450 0.81517178 2.075283 0.96921622 56.613082 + 2500 0.80969595 2.1624581 0.97010528 56.57516 + 2550 0.80862964 2.2088622 0.97100774 57.072594 + 2600 0.81468816 2.2293973 0.97192868 56.879212 + 2650 0.82063107 2.2244887 0.97269715 55.454502 + 2700 0.81691618 2.2789954 0.97319841 54.421943 + 2750 0.8141787 2.2981247 0.97340453 54.469921 + 2800 0.81973871 2.2422136 0.9733278 55.959235 + 2850 0.82037399 2.201016 0.97302727 56.685826 + 2900 0.80650164 2.2672955 0.9726128 56.574395 + 2950 0.81752783 2.1317541 0.97207545 56.809412 + 3000 0.80836945 2.1461483 0.97151192 57.205206 + 3050 0.80785109 2.1189056 0.97103049 57.418763 + 3100 0.79835058 2.146416 0.97069705 57.329383 + 3150 0.79792089 2.1388267 0.97051679 57.279852 + 3200 0.79934603 2.1049562 0.97046851 56.351494 + 3250 0.79523232 2.1549779 0.97063956 56.00356 + 3300 0.8004458 2.1145975 0.97096375 55.725509 + 3350 0.79772742 2.166292 0.97143785 55.558075 + 3400 0.80621087 2.1309217 0.97198456 55.816704 + 3450 0.80540626 2.1727557 0.97263267 55.671283 + 3500 0.80867606 2.1905129 0.97321538 55.390086 + 3550 0.80917896 2.2144872 0.97370472 55.742085 + 3600 0.80930722 2.2288938 0.974093 56.23064 + 3650 0.80390523 2.2777327 0.97431886 56.084731 + 3700 0.79620093 2.3143541 0.97435103 55.942797 + 3750 0.80252393 2.2564638 0.9741875 56.042055 + 3800 0.78981264 2.3156481 0.9739121 55.971352 + 3850 0.80391951 2.1804938 0.97351088 55.855858 + 3900 0.81268129 2.0855818 0.97308521 56.288315 + 3950 0.7958182 2.175259 0.97273088 56.140141 + 4000 0.80054484 2.1163279 0.97243129 56.366818 + 4050 0.79760187 2.105362 0.97225308 56.684619 + 4100 0.79283424 2.1357603 0.972206 56.203341 + 4150 0.79543088 2.1036951 0.97227608 56.606315 + 4200 0.79410999 2.1402049 0.97253758 56.277478 + 4250 0.7985469 2.1285154 0.97293622 56.356076 + 4300 0.79700387 2.1470614 0.97337091 56.722298 + 4350 0.80479321 2.1403244 0.97384674 57.212574 + 4400 0.79505512 2.224463 0.97434415 56.561877 + 4450 0.78346648 2.3347865 0.97478611 56.681362 + 4500 0.79811284 2.259123 0.97510069 57.365929 + 4550 0.80015561 2.2345254 0.97523653 57.34799 + 4600 0.79648318 2.2651869 0.97525975 57.502318 + 4650 0.80524865 2.1943025 0.97507638 57.702488 + 4700 0.80397778 2.1758629 0.97478268 57.162107 + 4750 0.78914913 2.2470191 0.9744625 56.849565 + 4800 0.79324889 2.2028993 0.97408817 57.572344 + 4850 0.78993209 2.181763 0.97373372 57.683552 + 4900 0.79041263 2.1604768 0.97348692 56.922312 + 4950 0.79741332 2.1105901 0.97332545 57.488932 + 5000 0.7891178 2.163416 0.97328963 57.365252 +Loop time of 33.6467 on 1 procs for 5000 steps with 5120 atoms + +Performance: 51357.258 tau/day, 148.603 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.699 | 24.699 | 24.699 | 0.0 | 73.41 +Neigh | 2.8894 | 2.8894 | 2.8894 | 0.0 | 8.59 +Comm | 0.34907 | 0.34907 | 0.34907 | 0.0 | 1.04 +Output | 0.0056 | 0.0056 | 0.0056 | 0.0 | 0.02 +Modify | 5.5718 | 5.5718 | 5.5718 | 0.0 | 16.56 +Other | | 0.1319 | | | 0.39 + +Nlocal: 5120 ave 5120 max 5120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7594 ave 7594 max 7594 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 323081 ave 323081 max 323081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 323081 +Ave neighs/atom = 63.1018 +Neighbor list builds = 248 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:33 diff --git a/examples/USER/misc/rhok/log.22Sep2017.crystal.g++.4 b/examples/USER/misc/rhok/log.22Sep2017.crystal.g++.4 new file mode 100644 index 0000000000..cec9c69aff --- /dev/null +++ b/examples/USER/misc/rhok/log.22Sep2017.crystal.g++.4 @@ -0,0 +1,187 @@ +LAMMPS (22 Sep 2017) + using 1 OpenMP thread(s) per MPI task +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes +lattice fcc 0.9731 +Lattice spacing in x,y,z = 1.6019 1.6019 1.6019 +region my_box block 0 8.0 0 8.0 0 20.0 +create_box 1 my_box +Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379) + 1 by 1 by 4 MPI processor grid +region particles block 0 8.0 0 8.0 0 20.0 +create_atoms 1 region particles +Created 5120 atoms +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify tail no +pair_modify shift yes +mass 1 1.0 +velocity all create 1.6 1 mom yes rot yes + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet +fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32 + +# computing long-range order (no bias is added since k=0) +fix bias all rhok 16 0 0 0.0 0.0 + +# output +thermo 50 +thermo_style custom step temp press density f_bias[3] +# dump dumpXYZ all xyz 2000 traj.xyz + +# NOTE: this is cut short to 5000 steps for demonstration purposes +# run 100000 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.23 | 3.23 | 3.23 Mbytes +Step Temp Press Density f_bias[3] + 0 1.6 -2.7568106 0.9731 71.554175 + 50 0.78457786 3.1029192 0.97362639 54.327705 + 100 0.85528971 2.4670259 0.97213457 55.189308 + 150 0.85241818 2.3210306 0.9698027 56.138125 + 200 0.82301385 2.3448692 0.96708227 55.735326 + 250 0.83076383 2.0890816 0.96425763 55.320625 + 300 0.81602823 2.0118796 0.96173925 54.095736 + 350 0.81084006 1.9122192 0.95979392 54.526429 + 400 0.80776593 1.8502174 0.95869117 54.434901 + 450 0.80694697 1.8435873 0.95851085 53.20809 + 500 0.81384248 1.8111331 0.95917305 53.419395 + 550 0.81027072 1.9222272 0.96056019 54.36723 + 600 0.81199582 2.0291945 0.96248486 54.888582 + 650 0.82507964 2.0706462 0.96467227 55.807137 + 700 0.832562 2.1471442 0.9668913 56.721267 + 750 0.83358138 2.2674672 0.968984 56.723838 + 800 0.83477542 2.3658275 0.97072603 56.234689 + 850 0.84722921 2.3506233 0.97189674 56.262424 + 900 0.83526965 2.4532068 0.97248856 56.219103 + 950 0.83174583 2.4763958 0.97249527 56.409813 + 1000 0.83022557 2.4334341 0.97194093 55.890858 + 1050 0.83208978 2.3478416 0.97092452 54.934691 + 1100 0.82789545 2.272404 0.9696152 54.90894 + 1150 0.82678617 2.1798046 0.96819776 54.927782 + 1200 0.8088841 2.1960256 0.96687735 54.914327 + 1250 0.81512784 2.0736261 0.96579008 53.927291 + 1300 0.81271067 2.0297138 0.96504188 54.289698 + 1350 0.8201767 1.9493976 0.96464115 55.342131 + 1400 0.80880489 2.0016987 0.96468463 55.757758 + 1450 0.8114196 2.0282699 0.96514115 55.865676 + 1500 0.81085664 2.0838361 0.96591869 56.553425 + 1550 0.81257075 2.1283157 0.96694549 56.921544 + 1600 0.82617645 2.1017986 0.96817075 56.858808 + 1650 0.82616141 2.1885582 0.96941073 56.717917 + 1700 0.81634174 2.2996967 0.97047447 56.453745 + 1750 0.82447573 2.2924266 0.97128663 56.916813 + 1800 0.83610432 2.236456 0.97178453 56.400752 + 1850 0.824792 2.3103491 0.97197318 55.891368 + 1900 0.82298989 2.3059287 0.97181084 55.680562 + 1950 0.82098545 2.2801009 0.97138609 55.754404 + 2000 0.81812031 2.2480166 0.97078591 55.801371 + 2050 0.82822262 2.1208887 0.97004108 55.687001 + 2100 0.79768162 2.2711186 0.9693017 55.459852 + 2150 0.81817874 2.0680317 0.96860202 56.514744 + 2200 0.80707412 2.1112032 0.96810521 55.504308 + 2250 0.81650921 2.0077757 0.96781164 55.635717 + 2300 0.80634656 2.066186 0.96777181 56.051088 + 2350 0.80893174 2.0619084 0.96799042 56.548711 + 2400 0.82453783 1.9585503 0.96846727 56.695111 + 2450 0.81517275 2.0752617 0.96921631 56.614046 + 2500 0.80969622 2.1624476 0.9701054 56.574846 + 2550 0.80861922 2.2089505 0.97100787 57.072334 + 2600 0.81468888 2.2293754 0.97192875 56.879416 + 2650 0.82061239 2.2245462 0.97269723 55.442015 + 2700 0.81687473 2.2792015 0.97319852 54.420301 + 2750 0.81416567 2.2982988 0.97340467 54.469427 + 2800 0.81978563 2.2418723 0.97332803 55.965451 + 2850 0.82069759 2.1988948 0.97302752 56.686807 + 2900 0.80631184 2.2684466 0.97261407 56.585682 + 2950 0.81759744 2.1312328 0.97207888 56.812431 + 3000 0.80748056 2.152676 0.97151807 57.178849 + 3050 0.80789237 2.118162 0.97103728 57.433724 + 3100 0.79882523 2.1414744 0.97070338 57.34686 + 3150 0.79803949 2.1359043 0.97052875 57.382544 + 3200 0.79170386 2.1548392 0.97049349 56.465806 + 3250 0.78848813 2.1990144 0.97067557 55.929088 + 3300 0.79820555 2.1304609 0.97101444 55.624487 + 3350 0.79250565 2.1971235 0.97149233 55.933615 + 3400 0.80584844 2.1417239 0.97206083 55.85922 + 3450 0.80685744 2.1640501 0.97266047 55.135963 + 3500 0.80751888 2.1858277 0.97318703 55.407581 + 3550 0.79882754 2.2796452 0.97363149 55.392366 + 3600 0.80219171 2.2715765 0.97392571 55.867887 + 3650 0.79061794 2.3492866 0.97410985 56.0192 + 3700 0.8058483 2.2327904 0.97411924 56.491303 + 3750 0.79460746 2.2941868 0.97397764 55.929912 + 3800 0.80447478 2.2018009 0.97367627 55.663208 + 3850 0.80355335 2.17638 0.97333164 55.637261 + 3900 0.80388417 2.1531434 0.9729647 56.03794 + 3950 0.79557409 2.1853318 0.9726503 56.132348 + 4000 0.79547396 2.1457051 0.97235244 55.552675 + 4050 0.8058384 2.0637678 0.97213346 56.185416 + 4100 0.7976931 2.1028246 0.97208255 56.050347 + 4150 0.79555522 2.115473 0.97216375 56.868136 + 4200 0.79324134 2.1510383 0.97246129 56.462635 + 4250 0.80788167 2.0534887 0.97287821 55.650788 + 4300 0.79389865 2.2019815 0.97337765 55.596846 + 4350 0.79786309 2.1851119 0.97389825 57.000921 + 4400 0.79986518 2.1997541 0.97443778 57.551564 + 4450 0.8063901 2.1893874 0.97493151 57.236138 + 4500 0.80005802 2.250364 0.97533075 57.341358 + 4550 0.79707443 2.2995576 0.97557554 57.338713 + 4600 0.79869949 2.2807889 0.97563277 57.084504 + 4650 0.79694427 2.2673215 0.97544638 57.025663 + 4700 0.79023986 2.2884131 0.97511483 57.131188 + 4750 0.79566823 2.2215519 0.97464304 57.045676 + 4800 0.78936986 2.2268037 0.97410626 57.384178 + 4850 0.79025913 2.1836718 0.973616 57.78438 + 4900 0.80138424 2.0657609 0.9732124 57.888266 + 4950 0.77853735 2.207944 0.97296347 57.312213 + 5000 0.79115984 2.1035893 0.97285578 57.109472 +Loop time of 9.53489 on 4 procs for 5000 steps with 5120 atoms + +Performance: 181229.223 tau/day, 524.390 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.312 | 6.4238 | 6.5139 | 3.1 | 67.37 +Neigh | 0.72062 | 0.73538 | 0.74531 | 1.1 | 7.71 +Comm | 0.52697 | 0.64152 | 0.78688 | 14.1 | 6.73 +Output | 0.0028393 | 0.0029888 | 0.0033851 | 0.4 | 0.03 +Modify | 1.6249 | 1.669 | 1.7253 | 2.9 | 17.50 +Other | | 0.06221 | | | 0.65 + +Nlocal: 1280 ave 1289 max 1266 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 3346.25 ave 3379 max 3331 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Neighs: 80701.8 ave 81534 max 79755 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 322807 +Ave neighs/atom = 63.0482 +Neighbor list builds = 248 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/USER/misc/rhok/log.22Sep2017.pinning.g++.1 b/examples/USER/misc/rhok/log.22Sep2017.pinning.g++.1 new file mode 100644 index 0000000000..c2aaa9a581 --- /dev/null +++ b/examples/USER/misc/rhok/log.22Sep2017.pinning.g++.1 @@ -0,0 +1,186 @@ +LAMMPS (22 Sep 2017) + using 1 OpenMP thread(s) per MPI task +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes +read_data data.halfhalf + orthogonal box = (0 0 0) to (12.8152 12.8152 34) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5120 atoms + reading velocities ... + 5120 velocities +pair_coeff 1 1 1.0 1.0 2.5 +mass 1 1.0 + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet + +velocity all create 0.8 1 mom yes rot yes +fix ensemble all npt temp 0.8 0.8 4.0 z 2.185 2.185 8.0 +fix 100 all momentum 100 linear 1 1 1 + +# harmonic rho_k bias-field +# nx ny nz k a +fix bias all rhok 16 0 0 4.0 26.00 + +# output U_bias rho_k_RE rho_k_IM |rho_k| +thermo_style custom step temp pzz pe lz f_bias f_bias[1] f_bias[2] f_bias[3] +thermo 50 +dump dumpXYZ all xyz 500 traj.xyz + +# NOTE: run reduced for demonstration purposes +# run 50000 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.723 | 5.723 | 5.723 Mbytes +Step Temp Pzz PotEng Lz f_bias f_bias[1] f_bias[2] f_bias[3] + 0 0.8 5.1566801 -4.8556711 34 179.52419 35.473155 -0.2832763 35.474286 + 50 1.072533 3.8158392 -5.2704532 34.024206 0.010596224 25.927135 -0.063106738 25.927212 + 100 1.1093231 3.6703116 -5.3380965 34.094814 1.8552612 26.958236 -0.51403326 26.963136 + 150 1.1080721 3.8202601 -5.3568368 34.207473 0.39188605 26.420755 -1.0759575 26.442655 + 200 1.1435287 3.3445987 -5.4365298 34.354119 3.0758718 27.239465 -0.19115251 27.240135 + 250 1.1203046 3.4669456 -5.4293867 34.511473 0.8543814 26.652785 -0.20818214 26.653598 + 300 1.1012709 3.4583154 -5.4281803 34.664509 2.4837156 27.097674 0.9518628 27.114387 + 350 1.0439632 3.8953869 -5.368619 34.810399 0.55385719 26.518391 0.64525272 26.52624 + 400 1.0083878 4.0523864 -5.3418278 34.957669 0.34806057 26.404011 0.83368604 26.417169 + 450 0.9675244 4.310087 -5.3089468 35.114208 0.7921285 26.607512 1.077889 26.629336 + 500 0.94605476 4.1050097 -5.3062273 35.284018 0.87757754 26.639125 1.1140858 26.662411 + 550 0.92662323 3.9299063 -5.3062927 35.458565 1.3746441 26.773494 1.7256603 26.829049 + 600 0.89723165 3.7683555 -5.289725 35.629881 0.46692943 26.372973 2.4135502 26.483182 + 650 0.90612566 3.1098837 -5.3267851 35.788537 0.032662126 25.918784 3.2982102 26.127793 + 700 0.9152508 2.6527976 -5.3597799 35.923343 0.014621588 25.834591 3.6093492 26.085503 + 750 0.90156356 2.3474851 -5.3545938 36.031813 0.75225637 26.307204 4.0247215 26.613293 + 800 0.89748513 1.9825103 -5.3610202 36.113888 0.33402511 26.261326 2.7858039 26.408672 + 850 0.89496343 1.8906342 -5.3673514 36.169424 0.85431557 26.534648 2.5150347 26.653573 + 900 0.89463983 1.5654217 -5.3753283 36.20181 1.5689239 26.764737 2.5474794 26.885699 + 950 0.88663832 1.4399476 -5.3703322 36.209971 0.044436903 25.818418 1.2963356 25.850941 + 1000 0.87407208 1.485718 -5.3572665 36.195386 1.4405611 26.828072 1.0520795 26.848693 + 1050 0.87580489 1.163155 -5.3647269 36.160279 0.15319559 26.234791 1.4845964 26.276763 + 1100 0.86978111 1.3743181 -5.3594907 36.104958 1.1313537 25.19895 1.5711793 25.247885 + 1150 0.86987861 1.3212927 -5.3628503 36.035486 0.039865678 25.841762 0.93898962 25.858816 + 1200 0.87142486 1.3293818 -5.3676854 35.954411 0.16827389 25.70952 -0.14639427 25.709936 + 1250 0.87582265 1.3203803 -5.3764058 35.86575 0.25946652 25.639682 0.082696867 25.639815 + 1300 0.87371627 1.4680294 -5.375151 35.772824 0.17697069 25.701417 0.2397926 25.702535 + 1350 0.88617453 1.5923057 -5.3954912 35.681046 0.00049155526 25.973634 -0.74521794 25.984323 + 1400 0.87809636 1.5821707 -5.3850722 35.594706 0.024050814 26.107395 -0.34393685 26.10966 + 1450 0.87912192 1.7820174 -5.3885842 35.514722 0.20999914 25.667238 -0.66933655 25.675964 + 1500 0.88293618 2.0295275 -5.3963602 35.443445 0.60232374 25.376395 -1.9501461 25.451218 + 1550 0.90012542 1.9476472 -5.4249456 35.382791 0.4488038 26.448928 -1.1452474 26.473711 + 1600 0.89155063 2.2462603 -5.4153432 35.332095 0.039621687 26.138157 -0.36825239 26.140751 + 1650 0.8942624 2.343747 -5.4233433 35.294954 0.0089980332 26.064277 0.38189192 26.067075 + 1700 0.90047841 2.451289 -5.4376312 35.27234 0.86985171 26.646438 0.83408084 26.659489 + 1750 0.87586052 2.6381221 -5.4067182 35.264564 6.346204 27.652722 2.6699692 27.78132 + 1800 0.87392582 2.6338176 -5.4109056 35.270073 0.046414129 26.016188 2.6651053 26.152339 + 1850 0.86540415 2.5434301 -5.4058587 35.285902 0.054615472 26.074279 2.1799787 26.165251 + 1900 0.87043082 2.5776772 -5.4216997 35.309062 0.68978148 26.38648 3.2614091 26.587274 + 1950 0.86281992 2.3107762 -5.4188978 35.338501 0.0072672577 25.736893 3.2375012 25.93972 + 2000 0.85905576 2.2894047 -5.4215995 35.36787 0.095633435 26.072085 2.7685848 26.21867 + 2050 0.85793751 2.2382039 -5.4279351 35.395213 0.13602344 25.598457 2.6881027 25.739209 + 2100 0.85585253 2.0765811 -5.4324511 35.418877 0.0059888115 25.754128 3.1436222 25.945279 + 2150 0.86701057 1.8449875 -5.4562208 35.436124 0.097328618 25.413697 4.3268293 25.7794 + 2200 0.85168154 1.9024923 -5.4395776 35.44246 0.20764576 25.094788 5.4406104 25.677784 + 2250 0.8429719 1.870335 -5.4320586 35.438363 0.34419961 24.998478 5.4475709 25.585151 + 2300 0.84176891 1.7100228 -5.4351472 35.422863 0.76036958 24.697018 5.8629967 25.383409 + 2350 0.84601588 1.8539039 -5.4456629 35.395979 0.38437531 25.647986 6.4163366 26.438392 + 2400 0.84637647 1.6299091 -5.4498948 35.36125 0.074236719 24.995872 7.8269968 26.192661 + 2450 0.85650449 1.6828907 -5.4683101 35.316669 0.3671827 25.280669 7.7040329 26.428476 + 2500 0.84963707 1.7305222 -5.4605394 35.265508 0.1406965 25.236741 7.2780025 26.265232 + 2550 0.84084365 1.8758368 -5.4497083 35.208725 0.33937687 24.544376 7.2334512 25.588067 + 2600 0.85317342 1.7781674 -5.4702734 35.149747 0.60378248 24.046307 8.3370138 25.450554 + 2650 0.85487644 2.0065374 -5.4747643 35.090431 0.22483651 24.937101 8.4669004 26.335288 + 2700 0.84550083 1.9363031 -5.4628401 35.034349 0.43442577 24.250196 7.9943738 25.533939 + 2750 0.85843419 2.0473138 -5.484528 34.980671 0.45959294 24.17438 8.179356 25.520629 + 2800 0.86047607 2.0754522 -5.4899966 34.932466 0.00038123477 24.619856 8.3153434 25.986194 + 2850 0.86375793 2.2751324 -5.4977459 34.892337 0.0016455263 24.927259 7.289789 25.971316 + 2900 0.84438986 2.3790377 -5.4721407 34.863512 1.2372354 25.819445 7.132603 26.786523 + 2950 0.8551438 2.2721926 -5.4925958 34.84473 1.5405388 25.956466 6.976385 26.87765 + 3000 0.83737707 2.4009609 -5.4707188 34.834171 0.28507766 25.643879 6.1778846 26.377543 + 3050 0.84923235 2.4187994 -5.4938573 34.830836 0.036512025 25.139252 7.1457857 26.135115 + 3100 0.83872396 2.3811576 -5.4838787 34.833673 0.246984 24.21358 8.4588719 25.648586 + 3150 0.83957817 2.3901421 -5.4913118 34.84163 0.20477984 24.309852 10.088243 26.319984 + 3200 0.84283033 2.17292 -5.5025459 34.853975 1.3367154 24.581685 10.72011 26.817531 + 3250 0.84002379 2.1247709 -5.5044955 34.866106 0.11434509 24.463842 9.4874246 26.239108 + 3300 0.83311101 2.1492058 -5.5000847 34.875625 0.0053284993 23.815298 10.560222 26.051616 + 3350 0.83216701 1.9587594 -5.5043446 34.881623 0.58985562 23.934253 11.475462 26.543073 + 3400 0.82396039 2.1914951 -5.4971506 34.881199 0.098206955 23.393402 10.82936 25.778407 + 3450 0.83483253 1.9783612 -5.5182844 34.877327 7.6571212e-05 23.675355 10.761012 26.006188 + 3500 0.82712062 1.9718522 -5.5111818 34.869214 0.014836125 23.314122 11.312845 25.913872 + 3550 0.8342927 1.9114357 -5.5259968 34.855179 1.4050442 22.442758 11.377192 25.161834 + 3600 0.82631637 1.9836457 -5.5176244 34.835738 0.084637609 23.413286 10.824194 25.794285 + 3650 0.82425697 1.9218541 -5.5178548 34.811901 0.11000071 22.788707 12.022258 25.765478 + 3700 0.82491437 1.9624493 -5.521738 34.782417 0.034984027 23.011433 12.384217 26.132257 + 3750 0.82758167 2.0856442 -5.5283493 34.748872 0.001362163 23.030662 12.122144 26.026098 + 3800 0.81891108 1.9858824 -5.5177774 34.714618 0.17075993 23.21344 12.345683 26.292199 + 3850 0.83392227 2.1631514 -5.5426333 34.681146 0.82106473 22.510204 11.678329 25.359272 + 3900 0.82230654 2.0017132 -5.5276756 34.650221 0.48735732 23.444809 12.339117 26.493638 + 3950 0.81929288 2.1749936 -5.5256673 34.61976 0.089219805 23.540062 11.527925 26.211211 + 4000 0.83415169 2.0446791 -5.5506187 34.591266 0.15593937 23.742282 11.26508 26.279231 + 4050 0.82362522 2.1998083 -5.5375157 34.563164 0.25405351 23.913834 11.081011 26.356408 + 4100 0.82589505 2.3074345 -5.543718 34.537763 0.080213125 24.03253 10.435108 26.200266 + 4150 0.83855297 2.2424199 -5.5658171 34.517758 0.62913338 23.974257 8.5079223 25.439138 + 4200 0.82522111 2.2622619 -5.5493275 34.502472 1.8756517 25.754617 7.9996898 26.968414 + 4250 0.82083124 2.4135193 -5.5464932 34.4919 1.1217436 25.8944 6.7070444 26.748914 + 4300 0.83059704 2.1375109 -5.5653245 34.487366 0.53623038 26.05979 4.9072346 26.517798 + 4350 0.82755047 2.1159821 -5.5650889 34.484506 0.10017723 25.405936 4.3532342 25.776195 + 4400 0.83192877 2.180851 -5.5759565 34.480909 0.053664012 25.993034 2.9844338 26.163805 + 4450 0.81860572 2.2333381 -5.5602138 34.477183 0.037864077 25.792233 1.9038859 25.862406 + 4500 0.82821762 2.1142023 -5.5788682 34.474784 0.088221344 26.20329 0.59417897 26.210025 + 4550 0.8205154 2.0896984 -5.5715531 34.472405 0.016076192 26.083166 -0.58187024 26.089655 + 4600 0.81294948 2.2274108 -5.5642678 34.469014 0.033774986 25.869616 0.14951307 25.870048 + 4650 0.80890532 2.1556346 -5.5622407 34.465277 0.67402048 25.413229 -0.56341819 25.419474 + 4700 0.82070227 1.9852605 -5.583747 34.460206 0.052623237 26.158394 -0.44673492 26.162209 + 4750 0.81451857 2.1097726 -5.5779782 34.451438 0.12221733 25.733718 -0.9911436 25.752798 + 4800 0.81300453 2.0211325 -5.5790076 34.439504 0.34536082 26.358606 -1.7335167 26.415548 + 4850 0.82035497 1.9489595 -5.5929886 34.424097 0.70899626 26.575865 -1.0191012 26.595397 + 4900 0.8127066 2.1312269 -5.584271 34.405998 0.087959314 26.185217 -1.1329105 26.209713 + 4950 0.81252621 2.1094866 -5.5866296 34.387869 0.79067667 26.564722 -1.8456354 26.628759 + 5000 0.80575936 2.1875995 -5.579054 34.370679 0.031787364 26.027557 -2.2666774 26.12607 +Loop time of 32.2397 on 1 procs for 5000 steps with 5120 atoms + +Performance: 53598.557 tau/day, 155.088 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 22.967 | 22.967 | 22.967 | 0.0 | 71.24 +Neigh | 2.9914 | 2.9914 | 2.9914 | 0.0 | 9.28 +Comm | 0.37485 | 0.37485 | 0.37485 | 0.0 | 1.16 +Output | 0.064337 | 0.064337 | 0.064337 | 0.0 | 0.20 +Modify | 5.7143 | 5.7143 | 5.7143 | 0.0 | 17.72 +Other | | 0.1281 | | | 0.40 + +Nlocal: 5120 ave 5120 max 5120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7962 ave 7962 max 7962 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 296101 ave 296101 max 296101 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 296101 +Ave neighs/atom = 57.8322 +Neighbor list builds = 283 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:32 diff --git a/examples/USER/misc/rhok/log.22Sep2017.pinning.g++.4 b/examples/USER/misc/rhok/log.22Sep2017.pinning.g++.4 new file mode 100644 index 0000000000..c7a77fb9cc --- /dev/null +++ b/examples/USER/misc/rhok/log.22Sep2017.pinning.g++.4 @@ -0,0 +1,186 @@ +LAMMPS (22 Sep 2017) + using 1 OpenMP thread(s) per MPI task +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes +read_data data.halfhalf + orthogonal box = (0 0 0) to (12.8152 12.8152 34) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 5120 atoms + reading velocities ... + 5120 velocities +pair_coeff 1 1 1.0 1.0 2.5 +mass 1 1.0 + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet + +velocity all create 0.8 1 mom yes rot yes +fix ensemble all npt temp 0.8 0.8 4.0 z 2.185 2.185 8.0 +fix 100 all momentum 100 linear 1 1 1 + +# harmonic rho_k bias-field +# nx ny nz k a +fix bias all rhok 16 0 0 4.0 26.00 + +# output U_bias rho_k_RE rho_k_IM |rho_k| +thermo_style custom step temp pzz pe lz f_bias f_bias[1] f_bias[2] f_bias[3] +thermo 50 +dump dumpXYZ all xyz 500 traj.xyz + +# NOTE: run reduced for demonstration purposes +# run 50000 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.023 | 4.027 | 4.03 Mbytes +Step Temp Pzz PotEng Lz f_bias f_bias[1] f_bias[2] f_bias[3] + 0 0.8 5.1872229 -4.8361269 34 152.02869 34.711006 -0.72709593 34.71862 + 50 1.0819371 3.9250728 -5.2655842 34.02563 0.51385908 26.505979 0.2187864 26.506882 + 100 1.1182271 3.5397251 -5.3331401 34.100753 2.1059904 27.025883 -0.12127124 27.026156 + 150 1.1121434 3.7845571 -5.3440494 34.213993 1.7206575 26.894862 -1.3261751 26.927539 + 200 1.1446439 3.4114364 -5.4199119 34.358914 2.383615 27.054401 -1.4211151 27.091699 + 250 1.1115073 3.5603047 -5.3988013 34.517397 0.60819391 26.51404 -1.4089688 26.55145 + 300 1.0828478 3.7411116 -5.3842818 34.673948 0.73987465 26.528178 -2.062382 26.608225 + 350 1.0342597 3.9206217 -5.3384367 34.825105 0.99965014 26.657737 -1.6211152 26.706983 + 400 1.0064356 3.9929044 -5.324003 34.97579 0.41927007 26.402623 -1.7087432 26.457859 + 450 0.96799277 4.2764255 -5.2947175 35.133839 0.77739461 26.503753 -2.5217998 26.623456 + 500 0.94691076 4.1007962 -5.2922124 35.301893 0.17015805 26.212252 -2.0421698 26.291683 + 550 0.93675297 3.7404088 -5.3056917 35.474301 0.56247039 26.335926 -3.205722 26.530316 + 600 0.92707577 3.5439822 -5.3176094 35.641282 0.04054693 25.679461 -3.0301039 25.857615 + 650 0.91828226 3.1833648 -5.3278237 35.794766 0.8427054 26.4003 -3.6331211 26.649117 + 700 0.9084826 2.8374306 -5.3327944 35.928138 1.5635222 26.605971 -3.8575939 26.884173 + 750 0.91219559 2.46172 -5.3548299 36.039156 6.3772911 27.350725 -4.8971146 27.785678 + 800 0.90000337 2.2187716 -5.3499181 36.126451 4.9080838 27.085156 -5.1291678 27.566538 + 850 0.9003432 1.8634244 -5.3614648 36.189019 0.0081092188 25.497333 -5.4038153 26.063676 + 900 0.89741573 1.5697398 -5.3660799 36.226074 0.011155479 25.312724 -6.2574069 26.074684 + 950 0.88871454 1.4427205 -5.3604669 36.237407 0.3287078 25.659237 -6.232896 26.405406 + 1000 0.88606353 1.3088636 -5.3626576 36.226015 0.30068168 24.554896 -7.2832017 25.612262 + 1050 0.88527541 1.3194263 -5.3666773 36.19311 0.10646314 24.514921 -7.9419424 25.76928 + 1100 0.87522001 1.2852124 -5.3556811 36.143056 0.13675329 24.865981 -8.446822 26.261489 + 1150 0.8805978 1.246973 -5.3671716 36.0781 0.00043275463 24.187039 -9.4985495 25.98529 + 1200 0.85711495 1.376588 -5.3346243 36.002427 0.47623639 23.691349 -9.4648541 25.512026 + 1250 0.88116805 1.3562001 -5.3731036 35.919289 0.32797055 23.322103 -10.54448 25.595049 + 1300 0.87178482 1.5046564 -5.3610798 35.831278 0.17704849 24.190231 -10.314689 26.29753 + 1350 0.87022621 1.6830825 -5.3603618 35.743318 0.0052854997 23.731157 -10.747465 26.051408 + 1400 0.89019669 1.6144812 -5.3921986 35.659687 1.4152796 22.8393 -10.551347 25.158787 + 1450 0.88852819 1.7587964 -5.3918592 35.580319 0.63560961 23.599033 -12.195 26.563742 + 1500 0.89029085 1.8772498 -5.3966098 35.509232 0.20895386 23.055083 -12.703366 26.323229 + 1550 0.88639722 2.2284824 -5.3933288 35.449043 0.44413965 22.448774 -12.156068 25.528757 + 1600 0.88816451 2.2167704 -5.3994757 35.401661 0.12210235 23.108351 -12.44643 26.247085 + 1650 0.89154791 2.3397824 -5.4086923 35.365815 0.4820208 23.090699 -12.984179 26.490928 + 1700 0.88518032 2.5351236 -5.4041601 35.343757 0.080806002 22.749825 -12.99762 26.201005 + 1750 0.86848721 2.5527491 -5.3851928 35.336433 0.045102165 22.357111 -13.564328 26.15017 + 1800 0.88501061 2.5215825 -5.4169341 35.340849 0.27488483 22.086584 -14.408273 26.370732 + 1850 0.8716061 2.5809558 -5.4045854 35.355038 0.042909785 21.270956 -14.695278 25.853525 + 1900 0.85672517 2.4836326 -5.3902797 35.375469 0.72877764 21.639909 -15.474764 26.603646 + 1950 0.85133731 2.3141629 -5.3902573 35.398523 0.0016908803 21.106617 -15.132733 25.970924 + 2000 0.86152109 2.1562002 -5.4132601 35.419851 0.371016 21.325237 -15.614625 26.430706 + 2050 0.86243551 2.019931 -5.4220349 35.436069 0.017935421 20.4131 -16.255418 26.094698 + 2100 0.87417672 1.8083823 -5.4464117 35.445091 0.18429432 19.75625 -17.365705 26.303558 + 2150 0.85872128 1.7608768 -5.4293103 35.44341 0.91209166 20.149648 -17.480387 26.675312 + 2200 0.86615373 1.8372778 -5.4458315 35.430616 0.10151993 18.559234 -17.885469 25.7747 + 2250 0.85053605 1.7198437 -5.4272104 35.408688 0.96154548 17.200861 -18.562206 25.306622 + 2300 0.85400281 1.7939644 -5.4364682 35.377708 0.12283263 18.759325 -18.358539 26.247823 + 2350 0.85495278 1.5856029 -5.4417321 35.337987 0.20564329 18.967923 -18.248149 26.320658 + 2400 0.84606771 1.7782708 -5.4315646 35.287411 0.10063977 19.185527 -17.878215 26.224321 + 2450 0.85210051 1.8190391 -5.4432116 35.232321 0.69988647 19.268861 -18.325448 26.59156 + 2500 0.85304715 1.7466204 -5.4470889 35.175245 0.0048314937 18.09176 -18.74157 26.04915 + 2550 0.85401123 1.8601945 -5.4509309 35.115748 0.99467901 17.170045 -18.574587 25.294777 + 2600 0.85778606 1.974012 -5.4586742 35.058013 0.0026599702 17.438966 -19.333395 26.036469 + 2650 0.8521239 2.0606329 -5.4526006 35.003616 0.091056354 17.16363 -19.244738 25.786627 + 2700 0.85918482 2.0766792 -5.4658947 34.954171 0.89590606 15.77108 -19.822153 25.330707 + 2750 0.85786577 2.225549 -5.4667773 34.911468 0.26577575 15.769018 -21.128817 26.364538 + 2800 0.86764664 2.2325018 -5.4849414 34.877604 0.47167555 14.950515 -20.675229 25.514369 + 2850 0.85209564 2.3434319 -5.465734 34.852715 2.7350296 13.51553 -20.829996 24.830592 + 2900 0.85757283 2.3512971 -5.4786051 34.836138 0.14816492 14.06033 -21.545946 25.727819 + 2950 0.86098926 2.3480431 -5.4890615 34.826408 0.26401534 13.381395 -22.714827 26.363329 + 3000 0.85413421 2.3243973 -5.4844129 34.823242 0.024244334 12.739486 -22.538687 25.889899 + 3050 0.85015323 2.5479266 -5.4844303 34.825228 0.4463147 12.990582 -21.975063 25.527605 + 3100 0.8530523 2.3643505 -5.495343 34.834883 0.12144265 12.844293 -22.321989 25.753583 + 3150 0.85098478 2.2521299 -5.4990526 34.848419 0.33194916 12.747856 -23.126671 26.4074 + 3200 0.84391449 2.2650057 -5.495222 34.862626 0.031888328 12.788845 -22.782174 26.12627 + 3250 0.84807155 2.1715388 -5.5080873 34.877548 0.082426694 13.316219 -22.09441 25.796989 + 3300 0.83028242 2.242889 -5.4878846 34.89175 1.1334975 14.326678 -22.593363 26.752827 + 3350 0.82924001 2.0324002 -5.4924558 34.903232 0.35473989 14.354166 -22.181868 26.421153 + 3400 0.83032841 2.0003371 -5.4997142 34.908733 0.041677437 14.528378 -21.735998 26.144356 + 3450 0.82908891 1.8683902 -5.5029185 34.907936 0.02365857 15.069507 -21.053887 25.891237 + 3500 0.82842914 1.9165344 -5.5064218 34.898681 0.17663531 15.27043 -20.674834 25.702817 + 3550 0.82735822 1.98221 -5.5088197 34.88272 1.5607134 14.915228 -20.208431 25.116622 + 3600 0.82642915 1.8422766 -5.5110752 34.8611 1.1861112 15.312314 -20.051953 25.229899 + 3650 0.82556781 1.9351408 -5.5130349 34.833406 1.018872 16.152478 -19.454871 25.286252 + 3700 0.82360651 1.9791184 -5.5128431 34.802021 0.14080727 16.907104 -19.401616 25.734663 + 3750 0.83017793 1.9855734 -5.5253254 34.768644 0.15311334 16.969506 -19.331958 25.723311 + 3800 0.82362926 2.1029656 -5.5179624 34.734178 0.10807487 17.892584 -18.542426 25.76754 + 3850 0.82313508 2.0781681 -5.5196175 34.70093 0.13343085 19.072706 -17.28778 25.741707 + 3900 0.83643385 2.0570262 -5.5421224 34.669761 0.00022792038 19.551677 -17.1548 26.010675 + 3950 0.82346174 2.0842322 -5.5252757 34.640849 0.0093759386 20.892792 -15.590263 26.068469 + 4000 0.83485868 2.1196669 -5.5451736 34.612396 0.31198053 21.630258 -15.126984 26.394956 + 4050 0.82729429 2.2033274 -5.5365945 34.585721 0.53752252 21.283533 -14.011497 25.481578 + 4100 0.82040242 2.1757309 -5.5292269 34.562271 0.36031984 22.047609 -12.961927 25.575548 + 4150 0.81932521 2.285666 -5.5307807 34.542102 0.84343149 22.486289 -11.70555 25.350604 + 4200 0.83819319 2.231174 -5.5625532 34.526447 0.47190752 23.311855 -12.57189 26.485751 + 4250 0.82542274 2.1874789 -5.5472057 34.513795 0.70518398 23.411553 -12.614639 26.593795 + 4300 0.81971158 2.241167 -5.5424504 34.503969 0.26707612 23.089805 -12.727793 26.365429 + 4350 0.83255377 2.1295532 -5.5657895 34.496326 0.072548591 23.003138 -12.52181 26.190458 + 4400 0.8128474 2.3327845 -5.5402264 34.490126 0.0013023434 23.020811 -12.029795 25.974482 + 4450 0.82013491 2.3069915 -5.5554953 34.488039 0.041123896 23.632908 -11.178674 26.143394 + 4500 0.81411544 2.2247193 -5.5509183 34.488014 0.54440601 23.010678 -10.938506 25.478269 + 4550 0.82814624 2.1142779 -5.5763482 34.487885 0.1518945 23.696817 -11.351972 26.275585 + 4600 0.82929492 2.090881 -5.5823492 34.486698 0.0045520899 23.538527 -10.929741 25.952292 + 4650 0.81061417 1.9818043 -5.5584018 34.484038 0.012526806 23.993543 -10.219174 26.079142 + 4700 0.81816105 1.9605811 -5.5735005 34.476764 1.2079835 25.151166 -9.1888856 26.777169 + 4750 0.81657042 2.0064313 -5.5744795 34.465784 1.2045017 25.487486 -8.2063886 26.776048 + 4800 0.81789335 2.0838696 -5.5796632 34.451996 0.27642542 24.647157 -7.023095 25.62823 + 4850 0.80649339 1.9892413 -5.5654796 34.436067 0.024697945 25.09823 -6.3492244 25.888874 + 4900 0.81673441 2.0125635 -5.5835037 34.416236 0.0011188576 25.446818 -5.2182483 25.976348 + 4950 0.82250033 1.9770391 -5.5946082 34.394723 0.72696707 26.37002 -3.5122842 26.602896 + 5000 0.80762758 2.075517 -5.5746076 34.371696 0.12796344 26.102184 -2.8094827 26.252946 +Loop time of 10.3394 on 4 procs for 5000 steps with 5120 atoms + +Performance: 167127.370 tau/day, 483.586 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.029 | 6.0128 | 7.1918 | 35.0 | 58.15 +Neigh | 0.65673 | 0.75825 | 0.88597 | 10.3 | 7.33 +Comm | 0.43982 | 1.5284 | 2.4112 | 60.5 | 14.78 +Output | 0.022835 | 0.023039 | 0.023453 | 0.2 | 0.22 +Modify | 1.7294 | 1.9472 | 2.5687 | 25.7 | 18.83 +Other | | 0.06978 | | | 0.67 + +Nlocal: 1280 ave 1404 max 1214 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 3521.25 ave 3581 max 3426 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 73872.2 ave 87973 max 64161 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 295489 +Ave neighs/atom = 57.7127 +Neighbor list builds = 278 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:10 diff --git a/examples/USER/misc/rhok/log.22Sep2017.setup.g++.1 b/examples/USER/misc/rhok/log.22Sep2017.setup.g++.1 new file mode 100644 index 0000000000..8606d4ed94 --- /dev/null +++ b/examples/USER/misc/rhok/log.22Sep2017.setup.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (22 Sep 2017) + using 1 OpenMP thread(s) per MPI task +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes + +# fcc lattice +lattice fcc 0.9731 +Lattice spacing in x,y,z = 1.6019 1.6019 1.6019 +region my_box block 0 8.0 0 8.0 0 20.0 +create_box 1 my_box +Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379) + 1 by 1 by 1 MPI processor grid +region particles block 0 8.0 0 8.0 0 20.0 +create_atoms 1 region particles +Created 5120 atoms +pair_coeff 1 1 1.0 1.0 2.5 +mass 1 1.0 +change_box all z final 0.0 34 remap units box + orthogonal box = (0 0 0) to (12.8152 12.8152 34) + +# select particles in one side of the elongated box +region left plane 0 0 10 0 0 1 +group left region left +2688 atoms in group left + +velocity left create 6.0 1 mom yes rot yes + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet +fix ensemble left nve # Note: only move particle in left-hand side +fix langevin left langevin 3.0 0.8 100.0 2017 + +# outout +thermo_style custom step temp pzz pe lz +thermo 100 +# dump dumpXYZ all xyz 100 traj.xyz + +# run reduced for demonstration purposes +# run 10000 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.524 | 4.524 | 4.524 Mbytes +Step Temp Pzz PotEng Lz + 0 3.1494433 -3.4735106 -6.8707307 34 + 100 1.7727555 6.5330255 -4.8035477 34 + 200 1.7462368 7.0070325 -4.7646426 34 + 300 1.7564888 6.6190123 -4.7894637 34 + 400 1.7641186 6.609684 -4.8064772 34 + 500 1.7383511 6.7304936 -4.7708095 34 + 600 1.731708 6.8574656 -4.7612918 34 + 700 1.7332167 6.6530919 -4.7670014 34 + 800 1.7487537 6.5644963 -4.7907458 34 + 900 1.7353648 6.7115188 -4.7772149 34 + 1000 1.728878 6.4175719 -4.7797216 34 + 1100 1.7471488 6.5346083 -4.813376 34 + 1200 1.7188149 6.2502104 -4.7822235 34 + 1300 1.7151194 6.792534 -4.7781701 34 + 1400 1.7406603 6.6639592 -4.8170174 34 + 1500 1.7090537 6.4677579 -4.770701 34 + 1600 1.7014954 6.2853535 -4.7679742 34 + 1700 1.7064354 6.4352857 -4.7812978 34 + 1800 1.7169971 6.5808758 -4.799426 34 + 1900 1.6822712 6.3746758 -4.7522464 34 + 2000 1.7126546 6.534969 -4.8091595 34 + 2100 1.7086108 6.4679932 -4.8146664 34 + 2200 1.6974952 6.3802129 -4.8052505 34 + 2300 1.6868035 6.4009243 -4.7935769 34 + 2400 1.7107125 6.2318869 -4.8358765 34 + 2500 1.660241 6.4891487 -4.7661183 34 + 2600 1.6801816 6.1988356 -4.8024291 34 + 2700 1.6940298 6.1328187 -4.8290053 34 + 2800 1.6755061 6.4150693 -4.8145473 34 + 2900 1.6749928 6.4248792 -4.8213509 34 + 3000 1.6310737 6.6491291 -4.7673027 34 + 3100 1.6559915 6.2726719 -4.8109181 34 + 3200 1.6574579 5.7132029 -4.8189484 34 + 3300 1.6816136 5.7697439 -4.8652811 34 + 3400 1.6489483 6.4463349 -4.8247812 34 + 3500 1.6557974 5.9763333 -4.8383712 34 + 3600 1.6215459 6.2806534 -4.7954657 34 + 3700 1.6484987 6.0671609 -4.8470777 34 + 3800 1.6473922 5.8688108 -4.8555351 34 + 3900 1.6435957 5.930425 -4.8562076 34 + 4000 1.6514434 6.1962122 -4.872998 34 + 4100 1.6138337 6.4808124 -4.8219373 34 + 4200 1.6215239 5.9467966 -4.8412146 34 + 4300 1.6129295 5.9377323 -4.8414596 34 + 4400 1.6020549 6.1104301 -4.8395939 34 + 4500 1.6047738 6.0816222 -4.8538151 34 + 4600 1.6053565 6.183466 -4.8686817 34 + 4700 1.6088152 5.7416542 -4.894114 34 + 4800 1.5954309 5.694319 -4.8840198 34 + 4900 1.5582564 6.1199614 -4.8429998 34 + 5000 1.5786672 5.8813574 -4.8907344 34 +Loop time of 28.3867 on 1 procs for 5000 steps with 5120 atoms + +Performance: 60873.483 tau/day, 176.139 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 22.269 | 22.269 | 22.269 | 0.0 | 78.45 +Neigh | 4.7222 | 4.7222 | 4.7222 | 0.0 | 16.64 +Comm | 0.40821 | 0.40821 | 0.40821 | 0.0 | 1.44 +Output | 0.0042329 | 0.0042329 | 0.0042329 | 0.0 | 0.01 +Modify | 0.88231 | 0.88231 | 0.88231 | 0.0 | 3.11 +Other | | 0.1005 | | | 0.35 + +Nlocal: 5120 ave 5120 max 5120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7768 ave 7768 max 7768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297167 ave 297167 max 297167 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297167 +Ave neighs/atom = 58.0404 +Neighbor list builds = 474 +Dangerous builds = 246 +write_data data.halfhalf +Total wall time: 0:00:28 diff --git a/examples/USER/misc/rhok/log.22Sep2017.setup.g++.4 b/examples/USER/misc/rhok/log.22Sep2017.setup.g++.4 new file mode 100644 index 0000000000..14088f7c95 --- /dev/null +++ b/examples/USER/misc/rhok/log.22Sep2017.setup.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (22 Sep 2017) + using 1 OpenMP thread(s) per MPI task +units lj +dimension 3 +boundary p p p +atom_style atomic + +# truncated and shifted LJ potential +pair_style lj/cut 2.5 +pair_modify shift yes + +# fcc lattice +lattice fcc 0.9731 +Lattice spacing in x,y,z = 1.6019 1.6019 1.6019 +region my_box block 0 8.0 0 8.0 0 20.0 +create_box 1 my_box +Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379) + 1 by 1 by 4 MPI processor grid +region particles block 0 8.0 0 8.0 0 20.0 +create_atoms 1 region particles +Created 5120 atoms +pair_coeff 1 1 1.0 1.0 2.5 +mass 1 1.0 +change_box all z final 0.0 34 remap units box + orthogonal box = (0 0 0) to (12.8152 12.8152 34) + +# select particles in one side of the elongated box +region left plane 0 0 10 0 0 1 +group left region left +2688 atoms in group left + +velocity left create 6.0 1 mom yes rot yes + +# simulation parameters +neighbor 0.6 bin +timestep 0.004 +run_style verlet +fix ensemble left nve # Note: only move particle in left-hand side +fix langevin left langevin 3.0 0.8 100.0 2017 + +# outout +thermo_style custom step temp pzz pe lz +thermo 100 +# dump dumpXYZ all xyz 100 traj.xyz + +# run reduced for demonstration purposes +# run 10000 +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.23 | 3.23 | 3.23 Mbytes +Step Temp Pzz PotEng Lz + 0 3.1494433 -3.4735106 -6.8707307 34 + 100 1.7914373 6.4805818 -4.8420353 34 + 200 1.740256 6.6108149 -4.7672571 34 + 300 1.7663827 6.5188941 -4.8103672 34 + 400 1.7440644 6.5156543 -4.7769467 34 + 500 1.7471724 6.5208992 -4.7843928 34 + 600 1.7320106 6.6557835 -4.7654637 34 + 700 1.6839043 6.7689759 -4.7045352 34 + 800 1.7216746 6.66436 -4.7601673 34 + 900 1.7342542 6.3242367 -4.7790803 34 + 1000 1.7338566 6.5803438 -4.7854529 34 + 1100 1.7328856 6.3846366 -4.7902625 34 + 1200 1.7546906 6.5048137 -4.8213443 34 + 1300 1.7163891 6.3903221 -4.7665145 34 + 1400 1.7011627 6.5782672 -4.7517875 34 + 1500 1.7105234 6.5811813 -4.7677748 34 + 1600 1.7334403 6.5032837 -4.8067749 34 + 1700 1.7252102 6.5443871 -4.8058994 34 + 1800 1.721958 6.3378188 -4.8150073 34 + 1900 1.6797892 6.6780506 -4.7538618 34 + 2000 1.7001774 6.3578192 -4.7894018 34 + 2100 1.7127784 6.3219105 -4.8161059 34 + 2200 1.696825 6.536793 -4.7946902 34 + 2300 1.6704578 6.7186933 -4.7609628 34 + 2400 1.6772498 6.3432817 -4.7778471 34 + 2500 1.7073862 6.2153226 -4.8299181 34 + 2600 1.6951557 6.4397257 -4.8156787 34 + 2700 1.6845984 6.0123544 -4.8136864 34 + 2800 1.6550565 6.2489392 -4.7829639 34 + 2900 1.6892315 6.158499 -4.8423004 34 + 3000 1.6814436 6.07976 -4.8400696 34 + 3100 1.6387025 6.330166 -4.7878978 34 + 3200 1.6747855 6.0767043 -4.8481995 34 + 3300 1.6508768 6.2749233 -4.8181888 34 + 3400 1.6426364 6.3934935 -4.8223824 34 + 3500 1.6576512 6.0638185 -4.8559078 34 + 3600 1.6444173 6.1376573 -4.8463113 34 + 3700 1.6480039 5.9943705 -4.8601776 34 + 3800 1.6467212 6.0556591 -4.8722719 34 + 3900 1.6271804 6.116738 -4.8547278 34 + 4000 1.6158134 5.9089534 -4.8477829 34 + 4100 1.6388157 5.9890465 -4.8920284 34 + 4200 1.6182368 6.0639887 -4.8724963 34 + 4300 1.647633 5.6333906 -4.9267536 34 + 4400 1.5856411 6.2675475 -4.8471239 34 + 4500 1.5773417 6.1789163 -4.8469057 34 + 4600 1.6181445 5.7988068 -4.922419 34 + 4700 1.5876712 5.7398111 -4.8853849 34 + 4800 1.5708353 6.2204997 -4.8718872 34 + 4900 1.5514708 5.9782256 -4.8523812 34 + 5000 1.553347 5.9286523 -4.86582 34 +Loop time of 8.10259 on 4 procs for 5000 steps with 5120 atoms + +Performance: 213265.164 tau/day, 617.087 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.2964 | 5.6236 | 5.8982 | 9.0 | 69.40 +Neigh | 1.0562 | 1.1907 | 1.3257 | 8.7 | 14.70 +Comm | 0.43963 | 0.98786 | 1.5968 | 42.5 | 12.19 +Output | 0.0023124 | 0.004741 | 0.0090873 | 4.0 | 0.06 +Modify | 0.018652 | 0.22213 | 0.39884 | 36.4 | 2.74 +Other | | 0.07357 | | | 0.91 + +Nlocal: 1280 ave 1337 max 1211 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 3416.25 ave 3549 max 3297 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 74269.8 ave 77932 max 69612 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 297079 +Ave neighs/atom = 58.0232 +Neighbor list builds = 474 +Dangerous builds = 247 +write_data data.halfhalf +Total wall time: 0:00:08 diff --git a/examples/USER/misc/temper_npt/data.peptide b/examples/USER/misc/temper_npt/data.peptide new file mode 100644 index 0000000000..f9dfb6e485 --- /dev/null +++ b/examples/USER/misc/temper_npt/data.peptide @@ -0,0 +1,6531 @@ +LAMMPS Description + + 2004 atoms + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + + 14 atom types + 18 bond types + 31 angle types + 21 dihedral types + 2 improper types + + 36.840194 64.211560 xlo xhi + 41.013691 68.385058 ylo yhi + 29.768095 57.139462 zlo zhi + +Masses + + 1 12.0110 + 2 12.0110 + 3 15.9990 + 4 1.0080 + 5 14.0070 + 6 12.0110 + 7 12.0110 + 8 12.0110 + 9 15.9990 + 10 1.0080 + 11 1.0080 + 12 32.0660 + 13 16.0000 + 14 1.0100 + +Pair Coeffs + + 1 0.110000 3.563595 0.110000 3.563595 + 2 0.080000 3.670503 0.010000 3.385415 + 3 0.120000 3.029056 0.120000 2.494516 + 4 0.022000 2.351973 0.022000 2.351973 + 5 0.200000 3.296325 0.200000 2.761786 + 6 0.020000 4.053589 0.010000 3.385415 + 7 0.055000 3.875410 0.010000 3.385415 + 8 0.070000 3.550053 0.070000 3.550053 + 9 0.152100 3.153782 0.152100 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+1,29 @@ +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +run 500 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +group peptide type <= 12 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8 new file mode 100644 index 0000000000..66c290c292 --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8 @@ -0,0 +1,24 @@ +LAMMPS (17 Aug 2017) +Running on 8 partitions of processors +Step T0 T1 T2 T3 T4 T5 T6 T7 +500 0 1 2 3 4 5 6 7 +600 0 1 2 3 5 4 7 6 +700 0 2 1 4 6 3 7 5 +800 0 2 1 4 6 3 7 5 +900 0 2 1 3 6 4 7 5 +1000 0 2 1 3 7 4 6 5 +1100 0 1 2 3 7 4 6 5 +1200 0 1 2 3 7 4 6 5 +1300 0 1 2 4 7 3 5 6 +1400 0 1 2 4 7 3 5 6 +1500 0 2 1 4 7 3 5 6 +1600 1 3 0 4 6 2 5 7 +1700 1 3 0 4 5 2 6 7 +1800 0 3 1 4 5 2 6 7 +1900 0 3 2 4 5 1 6 7 +2000 1 2 3 5 4 0 6 7 +2100 2 1 3 5 4 0 6 7 +2200 2 1 3 4 5 0 7 6 +2300 1 2 4 3 5 0 7 6 +2400 1 2 4 3 5 0 6 7 +2500 2 1 3 4 5 0 6 7 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.0 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.0 new file mode 100644 index 0000000000..15fbef885d --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.0 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 0 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 275 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 275 275 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 221.73889 -7683.7524 1219.961 -5139.8856 -23756.591 0.996067 + 100 253.40719 -6992.3405 479.6715 -4999.6856 12620.614 1.0124851 + 150 273.60252 -6943.8714 474.24744 -4836.0631 6691.4146 1.0213937 + 200 265.37126 -7274.7854 1059.7586 -4630.6111 -17765.088 1.0221471 + 250 263.1769 -6503.9902 470.29014 -4462.3859 21936.742 1.0159924 + 300 274.03852 -7026.6057 1021.3683 -4369.0734 -14847.42 1.0095778 + 350 283.20032 -6715.3608 688.9769 -4335.5187 3430.7111 1.0045615 + 400 282.2987 -6645.6692 598.6786 -4361.5086 6318.9525 1.0001513 + 450 265.89091 -6977.5705 985.58718 -4404.465 -13261.32 0.99833097 + 500 270.30038 -6683.7902 650.5748 -4419.37 10014.277 1.000501 +Loop time of 11.0158 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.843 ns/day, 3.060 hours/ns, 45.389 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6893 | 7.8012 | 7.9131 | 4.0 | 70.82 +Bond | 0.085948 | 0.089635 | 0.093322 | 1.2 | 0.81 +Kspace | 1.1113 | 1.2333 | 1.3552 | 11.0 | 11.20 +Neigh | 1.2316 | 1.2336 | 1.2356 | 0.2 | 11.20 +Comm | 0.24281 | 0.24305 | 0.2433 | 0.0 | 2.21 +Output | 0.00052857 | 0.00053537 | 0.00054216 | 0.0 | 0.00 +Modify | 0.35968 | 0.38071 | 0.40175 | 3.4 | 3.46 +Other | | 0.03378 | | | 0.31 + +Nlocal: 1002 ave 1012 max 992 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8737.5 ave 8747 max 8728 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 359463 ave 359931 max 358995 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 718926 +Ave neighs/atom = 358.746 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 50 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 275 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.269166 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0224625 + estimated relative force accuracy = 6.76451e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 270.30038 -6683.7883 650.5748 -4419.3682 10014.295 1.000501 + 550 270.02511 -6875.5939 861.97452 -4401.4176 -7136.4285 1.005266 + 600 278.94444 -6786.546 772.05516 -4349.0356 1262.4902 1.0110761 + 650 283.8929 -6763.9691 734.90211 -4334.0667 3664.1311 1.0138933 + 700 276.67406 -6889.5452 847.87041 -4389.775 -4754.9929 1.0145005 + 750 266.09032 -6720.4921 700.27463 -4431.5085 5654.8094 1.013756 + 800 277.69948 -6917.9358 860.12186 -4399.7918 -4729.7009 1.0124281 + 850 278.00722 -6808.1267 798.69768 -4349.5695 1468.5155 1.0139727 + 900 276.49266 -6784.5965 818.01248 -4315.7673 2510.6047 1.0158115 + 950 270.36225 -6847.6403 901.97122 -4331.4544 -3448.3968 1.0175668 + 1000 276.75533 -6809.4075 781.83481 -4375.1877 3379.8584 1.0173101 + 1050 271.67172 -6913.3268 847.97269 -4443.3211 -2045.5605 1.016761 + 1100 265.73149 -6867.7958 840.08439 -4441.1449 -323.23893 1.0170333 + 1150 274.51451 -6834.9841 792.48751 -4403.4906 2604.0644 1.0175885 + 1200 274.22914 -6919.9496 890.14423 -4392.5032 -3454.4418 1.0167016 + 1250 274.13019 -6817.7256 825.11317 -4355.901 2067.3849 1.0181714 + 1300 287.36094 -6906.5403 854.11016 -4336.7237 -438.01206 1.0180794 + 1350 275.51763 -6911.8172 855.25923 -4411.5627 -742.96412 1.0180086 + 1400 269.90457 -6919.4028 855.55485 -4452.3659 311.08918 1.0213368 + 1450 276.99478 -6980.8317 913.69108 -4413.326 -1810.1051 1.0265437 + 1500 282.20313 -6926.698 863.56525 -4378.2213 932.7594 1.0301769 + 1550 276.82056 -6917.141 910.22058 -4354.146 -899.64097 1.0361201 + 1600 278.2946 -6903.7351 893.14524 -4349.0145 1399.9679 1.0421849 + 1650 270.12097 -6863.0844 879.81355 -4370.4967 1132.9864 1.0410741 + 1700 274.02565 -6912.4818 893.37432 -4383.0202 -1359.393 1.0366624 + 1750 276.77322 -6866.3214 899.18224 -4314.6474 887.47588 1.0332821 + 1800 287.02945 -6961.9217 950.89476 -4297.2996 -1298.0904 1.0313542 + 1850 279.37232 -6930.51 898.78906 -4363.711 397.74804 1.0309206 + 1900 277.14727 -6978.8634 915.53145 -4408.6069 636.36898 1.0285813 + 1950 275.14272 -7010.256 927.28727 -4440.212 -2352.6961 1.0241747 + 2000 270.84972 -6967.52 913.42253 -4436.9722 1669.9637 1.0251906 + 2050 276.70108 -6992.4582 993.37473 -4347.0223 -500.38379 1.0325714 + 2100 278.49569 -6922.9266 939.43518 -4320.7155 700.24515 1.0385166 + 2150 279.69822 -6896.5008 923.58805 -4302.9571 702.22759 1.0415681 + 2200 284.136 -6951.6694 974.70903 -4280.5086 352.95043 1.0452009 + 2250 292.01941 -6960.5848 964.01635 -4253.0483 2680.7007 1.0430517 + 2300 277.58812 -6995.5006 1010.8176 -4327.3258 -1508.9961 1.0328658 + 2350 270.61616 -6978.93 966.12478 -4397.0745 -1636.7434 1.0267664 + 2400 279.36012 -6991.4739 957.43125 -4366.1056 432.00482 1.0260429 + 2450 286.38546 -7074.807 1004.3206 -4360.6042 160.9109 1.0251585 + 2500 269.98622 -6932.0456 957.35208 -4362.724 1748.1568 1.0186556 +Loop time of 46.7361 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.395 ns/day, 3.246 hours/ns, 42.793 timesteps/s +99.2% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.381 | 32.617 | 32.854 | 4.1 | 69.79 +Bond | 0.3601 | 0.36578 | 0.37147 | 0.9 | 0.78 +Kspace | 4.6658 | 4.933 | 5.2002 | 12.0 | 10.56 +Neigh | 4.9833 | 4.9921 | 5.0009 | 0.4 | 10.68 +Comm | 0.96477 | 0.96532 | 0.96587 | 0.1 | 2.07 +Output | 0.0021896 | 0.0022331 | 0.0022767 | 0.1 | 0.00 +Modify | 1.4424 | 1.5379 | 1.6334 | 7.7 | 3.29 +Other | | 1.322 | | | 2.83 + +Nlocal: 1002 ave 1011 max 993 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8835 ave 8847 max 8823 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 366395 ave 367166 max 365624 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 732790 +Ave neighs/atom = 365.664 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 195 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.1 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.1 new file mode 100644 index 0000000000..ebdb7b7f30 --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.1 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 1 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 280 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 280 280 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 222.19861 -7681.6246 1220.9355 -5134.0385 -23782.584 0.99586813 + 100 254.66243 -6984.8813 480.32613 -4984.0772 12653.925 1.0120499 + 150 275.28565 -6924.9875 473.42216 -4807.9551 6796.8759 1.0208676 + 200 266.52981 -7245.4283 1066.0809 -4588.0144 -17643.106 1.0213699 + 250 265.06051 -6458.7243 468.97999 -4407.1839 22476.585 1.0143215 + 300 276.91573 -6986.8723 1020.9402 -4312.5895 -14559.244 1.005554 + 350 284.26789 -6635.8191 681.27092 -4257.3089 2625.7849 0.99664411 + 400 284.48799 -6543.0099 637.61352 -4206.8431 7901.0269 0.99079237 + 450 271.30029 -6770.4441 1003.5624 -4147.0663 -13046.51 0.9856127 + 500 292.02418 -6514.8219 628.56367 -4142.7096 9871.7492 0.98625432 +Loop time of 11.1841 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.725 ns/day, 3.107 hours/ns, 44.706 timesteps/s +98.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.8072 | 7.9267 | 8.0463 | 4.2 | 70.88 +Bond | 0.08858 | 0.091102 | 0.093624 | 0.8 | 0.81 +Kspace | 1.1403 | 1.2665 | 1.3927 | 11.2 | 11.32 +Neigh | 1.2478 | 1.2496 | 1.2514 | 0.2 | 11.17 +Comm | 0.21574 | 0.23191 | 0.24809 | 3.4 | 2.07 +Output | 0.00054431 | 0.00054872 | 0.00055313 | 0.0 | 0.00 +Modify | 0.36159 | 0.38512 | 0.40864 | 3.8 | 3.44 +Other | | 0.03255 | | | 0.29 + +Nlocal: 1002 ave 1026 max 978 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8640.5 ave 8690 max 8591 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354518 ave 367457 max 341580 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 709037 +Ave neighs/atom = 353.811 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 49 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 280 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268766 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0227872 + estimated relative force accuracy = 6.8623e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 292.02418 -6514.8215 628.56367 -4142.7092 9871.7534 0.98625432 + 550 282.55729 -6813.6685 882.47773 -4244.1648 -5377.4053 0.98629839 + 600 274.41644 -6737.0424 793.45027 -4305.1716 -306.54594 0.98725369 + 650 274.38967 -6664.1973 722.25014 -4303.6865 4628.1283 0.99175575 + 700 282.07693 -6819.1345 897.72476 -4237.2518 -7210.1942 0.99693402 + 750 281.80476 -6580.3192 776.69527 -4121.091 5466.9616 1.0060075 + 800 288.76507 -6726.7205 885.07773 -4117.5529 -2623.0756 1.0132495 + 850 289.21519 -6755.4289 847.00353 -4181.648 776.75991 1.0160602 + 900 280.679 -6694.3766 777.91069 -4240.6544 2272.2098 1.0170439 + 950 280.93616 -6813.8865 910.52053 -4226.0191 -3872.8603 1.0202606 + 1000 289.91762 -6710.0317 786.39268 -4192.6678 4456.0575 1.0222223 + 1050 292.7318 -6830.313 882.85834 -4199.6812 -2434.3412 1.0214856 + 1100 280.61029 -6789.3828 846.07872 -4267.9028 580.25027 1.0202095 + 1150 277.27283 -6806.9599 852.2013 -4299.2838 18.428929 1.0180062 + 1200 284.68488 -6849.8644 877.54803 -4272.5875 -1041.3591 1.0171686 + 1250 290.47153 -6864.5918 827.15634 -4303.1571 2658.2245 1.0175104 + 1300 279.84219 -6892.8497 884.4759 -4337.5586 -1800.8783 1.0176916 + 1350 275.59818 -6848.0359 848.53171 -4354.028 1599.2311 1.0197901 + 1400 276.67929 -6893.565 900.40614 -4341.2278 295.46659 1.0221449 + 1450 281.18148 -6902.3901 931.40362 -4292.1748 -1585.1315 1.0243322 + 1500 282.82339 -6846.4364 887.9988 -4269.8228 2142.9076 1.0291373 + 1550 291.40537 -6898.3742 920.23257 -4238.2876 -355.99408 1.0308242 + 1600 279.9548 -6863.2068 923.64788 -4268.0713 233.83555 1.0259922 + 1650 282.90611 -6848.3952 903.97971 -4255.3069 369.65523 1.0200083 + 1700 292.24099 -6884.346 965.54265 -4173.9603 -971.39092 1.0155909 + 1750 285.95609 -6805.2486 955.25719 -4142.6727 646.23287 1.012031 + 1800 293.50173 -6823.8152 919.24584 -4152.199 530.19678 1.0078324 + 1850 300.737 -6918.3747 942.10944 -4180.6963 -949.67639 1.0061029 + 1900 284.98969 -6913.5357 956.78373 -4255.2032 -163.02524 1.0095568 + 1950 282.78589 -6905.1978 951.94384 -4264.8631 -891.31043 1.0177223 + 2000 289.82463 -6977.0203 1022.9525 -4223.6518 -540.73403 1.0269481 + 2050 292.13474 -6900.8375 924.54552 -4232.0833 2656.3028 1.0310097 + 2100 284.54116 -6958.82 968.35681 -4291.5924 -286.70605 1.0264636 + 2150 268.14376 -6966.2184 973.69354 -4391.5558 -1446.0052 1.0190957 + 2200 275.09872 -6957.02 982.37472 -4332.1512 -1449.1984 1.0199163 + 2250 285.69237 -7002.4814 1014.3438 -4282.3934 -1530.0347 1.0264012 + 2300 282.59746 -6922.8242 980.57612 -4254.9822 381.8231 1.0332785 + 2350 290.98138 -6993.8628 1022.527 -4234.0132 -559.9386 1.0396092 + 2400 281.29903 -6963.5226 967.13898 -4316.8702 1438.7922 1.0452404 + 2450 278.44605 -6968.5134 945.32295 -4360.7108 1102.9302 1.0498791 + 2500 278.65789 -7034.3651 1032.8711 -4337.7496 -923.32414 1.0527955 +Loop time of 46.7418 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.394 ns/day, 3.246 hours/ns, 42.788 timesteps/s +98.3% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 33.141 | 33.146 | 33.152 | 0.1 | 70.91 +Bond | 0.36441 | 0.36647 | 0.36853 | 0.3 | 0.78 +Kspace | 4.9269 | 4.9539 | 4.9808 | 1.2 | 10.60 +Neigh | 5.2154 | 5.223 | 5.2306 | 0.3 | 11.17 +Comm | 0.90923 | 0.97305 | 1.0369 | 6.5 | 2.08 +Output | 0.0021682 | 0.0027286 | 0.003289 | 1.1 | 0.01 +Modify | 1.454 | 1.5534 | 1.6528 | 8.0 | 3.32 +Other | | 0.5229 | | | 1.12 + +Nlocal: 1002 ave 1005 max 999 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 9059.5 ave 9084 max 9035 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 378277 ave 380641 max 375913 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 756554 +Ave neighs/atom = 377.522 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 197 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.2 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.2 new file mode 100644 index 0000000000..42d42381c7 --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.2 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 2 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 285 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 285 285 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 222.63643 -7679.59 1221.8685 -5128.4568 -23807.78 0.99567623 + 100 255.85049 -6977.7653 480.95894 -4969.235 12685.571 1.0116281 + 150 276.83083 -6906.8603 472.9485 -4781.076 6899.3786 1.0203576 + 200 267.19755 -7210.264 1068.2756 -4546.6687 -17521.505 1.0207097 + 250 263.8837 -6392.2545 463.0506 -4353.6698 22886.964 1.0130132 + 300 280.88953 -6919.81 1005.9833 -4236.7581 -14774.964 1.0024942 + 350 289.59472 -6621.8351 734.60058 -4158.1911 2409.0738 0.99451628 + 400 288.29076 -6495.283 634.61137 -4139.4136 6594.965 0.98796525 + 450 281.92055 -6838.8449 1025.3043 -4130.3164 -12795.112 0.98591519 + 500 298.25519 -6578.7232 652.75467 -4145.2172 10282.835 0.98902709 +Loop time of 11.0965 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.786 ns/day, 3.082 hours/ns, 45.059 timesteps/s +99.1% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.9379 | 7.9449 | 7.952 | 0.2 | 71.60 +Bond | 0.090588 | 0.090927 | 0.091265 | 0.1 | 0.82 +Kspace | 1.1684 | 1.176 | 1.1837 | 0.7 | 10.60 +Neigh | 1.2553 | 1.2556 | 1.256 | 0.0 | 11.32 +Comm | 0.20599 | 0.21536 | 0.22474 | 2.0 | 1.94 +Output | 0.00049877 | 0.00050557 | 0.00051236 | 0.0 | 0.00 +Modify | 0.35224 | 0.37667 | 0.40111 | 4.0 | 3.39 +Other | | 0.03635 | | | 0.33 + +Nlocal: 1002 ave 1007 max 997 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8699.5 ave 8735 max 8664 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 355600 ave 363554 max 347647 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 711201 +Ave neighs/atom = 354.891 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 50 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 285 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268844 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0227233 + estimated relative force accuracy = 6.84305e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 298.25519 -6578.7239 652.75467 -4145.218 10282.81 0.98902709 + 550 280.55812 -6800.9339 904.37474 -4221.4693 -6284.3677 0.99138729 + 600 282.54117 -6736.9067 793.64464 -4256.3323 379.51956 0.99544144 + 650 289.246 -6695.3988 727.43292 -4241.0045 3741.9292 1.0004679 + 700 298.37935 -6898.8951 912.35329 -4205.0492 -5179.2622 1.0029455 + 750 276.21453 -6657.3814 738.83164 -4269.3936 6422.8684 1.003042 + 800 273.34049 -6770.7481 842.34057 -4296.411 -2699.1945 1.0011122 + 850 279.30106 -6766.7842 807.51048 -4291.6893 -583.46522 1.0039015 + 900 286.09076 -6808.4366 807.15205 -4293.1617 1405.0223 1.0062162 + 950 283.04021 -6838.8107 869.45604 -4279.4454 -2826.6403 1.008228 + 1000 278.36762 -6776.1595 827.04427 -4287.104 2510.6216 1.0123638 + 1050 276.46194 -6858.6173 893.69758 -4314.2864 -1818.0617 1.0153108 + 1100 270.91883 -6818.5634 864.2518 -4336.7738 1021.1432 1.0153455 + 1150 274.70844 -6747.0957 849.98378 -4256.948 1453.2165 1.0141005 + 1200 292.66211 -6864.4907 917.17522 -4199.958 -2889.5663 1.0130738 + 1250 288.1024 -6814.0744 887.46443 -4206.4766 2384.4467 1.0139599 + 1300 286.54446 -6864.9998 900.886 -4253.2821 -2397.0043 1.0140796 + 1350 274.86169 -6804.6738 866.75191 -4296.843 1112.3802 1.0143892 + 1400 275.30771 -6837.4182 904.04812 -4289.6282 136.99961 1.0170328 + 1450 296.09129 -6868.8691 910.61078 -4190.4268 -1076.0085 1.0204782 + 1500 292.50596 -6812.8248 889.10378 -4177.2959 1069.9919 1.0198406 + 1550 284.3886 -6876.901 909.58572 -4269.3554 -1153.6899 1.0177539 + 1600 276.41187 -6876.8574 907.69862 -4318.8244 114.8894 1.0158964 + 1650 275.68967 -6919.4356 902.04604 -4371.3672 -1493.2092 1.0141832 + 1700 271.20923 -6893.2373 912.27766 -4361.688 -563.23529 1.0157743 + 1750 279.40649 -6842.0743 892.63677 -4281.2237 944.83039 1.0207184 + 1800 282.84659 -6889.8537 934.73963 -4266.3608 -895.12942 1.0238833 + 1850 279.58052 -6900.6624 951.17313 -4280.2364 648.68857 1.024366 + 1900 276.44092 -6841.9805 881.15423 -4310.3185 1052.7352 1.0229576 + 1950 289.89625 -6960.295 949.2514 -4280.2 -2500.9996 1.0210089 + 2000 283.75058 -6908.6985 930.56698 -4283.9809 1529.221 1.0211902 + 2050 284.00141 -6837.2348 943.57188 -4198.0147 -710.45695 1.0190262 + 2100 294.53504 -6879.4583 983.431 -4137.4874 -496.16699 1.0172736 + 2150 296.46029 -6854.8307 926.58211 -4158.2139 757.20038 1.017548 + 2200 284.26196 -6896.5957 989.5222 -4209.8697 -1953.1733 1.0187998 + 2250 284.51713 -6852.3924 938.51853 -4215.1465 210.72971 1.0208918 + 2300 289.88921 -6867.2253 969.05163 -4167.372 -80.492209 1.0240397 + 2350 296.17997 -6836.2421 954.2497 -4113.6314 -389.76698 1.0272081 + 2400 309.56546 -6833.5714 970.44217 -4014.8493 610.57346 1.0294586 + 2450 300.61402 -6827.9964 1025.4417 -4007.7199 1121.4824 1.0284326 + 2500 298.82336 -6815.7862 945.53298 -4086.1097 -726.1131 1.0224541 +Loop time of 46.7423 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.394 ns/day, 3.246 hours/ns, 42.788 timesteps/s +99.3% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.492 | 32.625 | 32.758 | 2.3 | 69.80 +Bond | 0.3584 | 0.36552 | 0.37265 | 1.2 | 0.78 +Kspace | 4.7476 | 4.8898 | 5.0319 | 6.4 | 10.46 +Neigh | 5.1461 | 5.1463 | 5.1464 | 0.0 | 11.01 +Comm | 0.86246 | 0.89403 | 0.92559 | 3.3 | 1.91 +Output | 0.0020437 | 0.0020902 | 0.0021367 | 0.1 | 0.00 +Modify | 1.4279 | 1.5187 | 1.6095 | 7.4 | 3.25 +Other | | 1.301 | | | 2.78 + +Nlocal: 1002 ave 1010 max 994 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8922 ave 9009 max 8835 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 367689 ave 371637 max 363741 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 735378 +Ave neighs/atom = 366.955 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 200 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.3 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.3 new file mode 100644 index 0000000000..b97559765d --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.3 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 3 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 290 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 290 290 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 223.053 -7677.6519 1222.7567 -5123.1433 -23832.135 0.99549097 + 100 256.97829 -6970.9352 481.56411 -4955.0662 12716.194 1.0112202 + 150 278.44824 -6890.5623 472.60764 -4755.4621 6994.6533 1.0198648 + 200 271.15638 -7198.8095 1073.0275 -4506.826 -17647.735 1.020128 + 250 271.19291 -6398.4699 477.07511 -4302.2206 23076.406 1.0123626 + 300 295.5039 -6953.4923 1007.5309 -4181.6369 -15039.211 1.0007168 + 350 297.29537 -6594.1646 707.50773 -4111.6362 1990.9893 0.99116796 + 400 294.93533 -6450.921 630.83559 -4059.1555 6431.7427 0.98805162 + 450 295.23265 -6781.3296 1002.9096 -4015.715 -12070.145 0.98722232 + 500 284.70036 -6389.6524 668.83647 -4020.9946 10958.208 0.98502274 +Loop time of 11.0942 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.788 ns/day, 3.082 hours/ns, 45.069 timesteps/s +99.3% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7626 | 7.8378 | 7.913 | 2.7 | 70.65 +Bond | 0.086271 | 0.08859 | 0.090909 | 0.8 | 0.80 +Kspace | 1.1309 | 1.2146 | 1.2982 | 7.6 | 10.95 +Neigh | 1.2958 | 1.2978 | 1.2999 | 0.2 | 11.70 +Comm | 0.24052 | 0.24249 | 0.24445 | 0.4 | 2.19 +Output | 0.00055242 | 0.00056267 | 0.00057292 | 0.0 | 0.01 +Modify | 0.35597 | 0.3786 | 0.40124 | 3.7 | 3.41 +Other | | 0.03375 | | | 0.30 + +Nlocal: 1002 ave 1015 max 989 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8686.5 ave 8717 max 8656 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 354166 ave 365049 max 343283 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 708332 +Ave neighs/atom = 353.459 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 52 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 290 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268731 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228157 + estimated relative force accuracy = 6.87089e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 284.70036 -6389.6523 668.83647 -4020.9946 10958.208 0.98502274 + 550 290.90514 -6715.0579 911.30009 -4066.8904 -6474.803 0.98383517 + 600 283.07652 -6555.4875 766.62589 -4098.7355 261.44315 0.98334866 + 650 293.39943 -6543.5525 727.38701 -4064.4058 5298.0746 0.98688936 + 700 295.77284 -6702.0803 912.68434 -4023.4658 -6806.6079 0.98957885 + 750 302.19503 -6545.9025 745.53299 -3996.0952 4624.9549 0.9931176 + 800 292.89947 -6664.6734 861.73293 -4054.1658 -1569.2753 0.99667377 + 850 288.96376 -6637.9753 841.33585 -4071.3632 -864.6336 1.0003373 + 900 291.22538 -6602.7272 806.80566 -4057.1422 2231.0477 1.0028411 + 950 290.78982 -6720.7893 893.26995 -4091.3406 -3898.6743 1.0021058 + 1000 285.74827 -6640.6252 810.15614 -4124.3911 558.53066 1.0051325 + 1050 288.3183 -6717.0357 867.9383 -4127.675 355.99916 1.0122228 + 1100 291.39421 -6746.7014 879.64717 -4127.2669 -736.99584 1.011619 + 1150 290.47863 -6710.1637 836.85441 -4138.9885 1105.9666 1.0069336 + 1200 288.94451 -6726.3595 867.56238 -4133.6359 -901.95525 1.0026837 + 1250 290.75557 -6716.8398 867.19843 -4113.6671 1376.8368 1.0000807 + 1300 289.52654 -6715.6758 904.46364 -4082.5758 -1400.2433 0.99935875 + 1350 292.30663 -6661.0526 904.32661 -4011.491 196.73374 0.99704618 + 1400 301.41479 -6661.807 880.88881 -3981.3023 1079.6673 0.99635503 + 1450 301.10415 -6704.7089 950.31941 -3956.6283 -1083.4574 0.99740883 + 1500 303.52341 -6687.1744 886.70817 -3988.2608 901.20455 0.99756877 + 1550 290.70908 -6738.4941 931.37971 -4071.4177 -56.269366 0.99843015 + 1600 289.8778 -6709.348 888.89193 -4089.7225 506.51952 1.0003118 + 1650 288.12183 -6724.4008 896.24971 -4107.9017 -1229.6117 1.004563 + 1700 297.81604 -6743.9356 906.62851 -4059.1778 1032.1913 1.0116813 + 1750 304.22415 -6761.8681 932.14203 -4013.3368 1825.359 1.015764 + 1800 286.62853 -6698.3527 911.17615 -4075.843 -1160.6136 1.0169905 + 1850 292.7719 -6787.8009 918.61838 -4121.1696 1455.4151 1.0203418 + 1900 290.87293 -6806.1448 960.43892 -4109.0309 -829.39096 1.022593 + 1950 304.5232 -6848.8518 954.93165 -4075.7453 915.93096 1.0221703 + 2000 286.15289 -6721.328 941.83273 -4071.0015 194.2717 1.0167052 + 2050 305.2696 -6720.8244 968.69939 -3929.4938 -1154.2389 1.0114409 + 2100 298.14935 -6678.8136 975.17824 -3923.516 794.1643 1.0070072 + 2150 301.51333 -6734.6863 950.33572 -3984.1464 -537.44292 1.0048337 + 2200 298.25074 -6736.277 945.4083 -4010.144 211.60185 1.0060101 + 2250 297.20864 -6820.7924 941.75394 -4104.5356 772.05119 1.0087884 + 2300 286.08552 -6853.0967 990.41746 -4154.5877 -760.47968 1.0110651 + 2350 295.49972 -6888.1433 937.27703 -4186.5667 966.37988 1.0150101 + 2400 289.60528 -6888.0768 967.74071 -4191.2297 1140.8847 1.0176507 + 2450 290.7003 -6906.443 998.89141 -4171.9073 -363.47638 1.0151765 + 2500 291.05855 -6817.2894 972.06896 -4107.4372 415.89846 1.0117849 +Loop time of 46.7412 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.394 ns/day, 3.246 hours/ns, 42.789 timesteps/s +99.3% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 31.884 | 32.272 | 32.659 | 6.8 | 69.04 +Bond | 0.34239 | 0.35991 | 0.37742 | 2.9 | 0.77 +Kspace | 4.6486 | 5.0781 | 5.5076 | 19.1 | 10.86 +Neigh | 5.1657 | 5.1742 | 5.1828 | 0.4 | 11.07 +Comm | 0.96743 | 0.96831 | 0.96918 | 0.1 | 2.07 +Output | 0.0021966 | 0.0022568 | 0.002317 | 0.1 | 0.00 +Modify | 1.4428 | 1.5251 | 1.6074 | 6.7 | 3.26 +Other | | 1.362 | | | 2.91 + +Nlocal: 1002 ave 1004 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8824 ave 8848 max 8800 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 363564 ave 364653 max 362474 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 727127 +Ave neighs/atom = 362.838 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 201 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.4 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.4 new file mode 100644 index 0000000000..ad7e1fdb52 --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.4 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 4 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 295 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 295 295 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 223.44965 -7675.7636 1223.6082 -5118.0353 -23854.901 0.99531214 + 100 258.05368 -6964.3986 482.14839 -4941.5246 12745.624 1.010825 + 150 279.95689 -6874.6176 472.25664 -4730.8609 7091.9355 1.0193879 + 200 275.57578 -7193.9232 1079.6288 -4468.952 -17877.542 1.0195441 + 250 279.43717 -6402.2754 479.97988 -4253.8984 23273.809 1.0116181 + 300 292.20824 -6863.5426 998.78846 -4120.1066 -14524.477 0.99985013 + 350 297.83477 -6520.8204 705.46814 -4037.1112 1640.5321 0.99100268 + 400 300.71476 -6441.8834 652.50284 -3993.9443 7052.2304 0.98787311 + 450 298.04546 -6757.2898 986.07239 -3991.7184 -11211.612 0.98470906 + 500 290.54704 -6432.0836 676.82263 -4020.5317 9503.0303 0.98022653 +Loop time of 11.0411 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.825 ns/day, 3.067 hours/ns, 45.286 timesteps/s +99.2% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7513 | 7.8142 | 7.8771 | 2.3 | 70.77 +Bond | 0.087844 | 0.089858 | 0.091872 | 0.7 | 0.81 +Kspace | 1.1507 | 1.2078 | 1.2649 | 5.2 | 10.94 +Neigh | 1.2777 | 1.2798 | 1.282 | 0.2 | 11.59 +Comm | 0.21883 | 0.2369 | 0.25497 | 3.7 | 2.15 +Output | 0.00052476 | 0.00053084 | 0.00053692 | 0.0 | 0.00 +Modify | 0.35187 | 0.38007 | 0.40828 | 4.6 | 3.44 +Other | | 0.03188 | | | 0.29 + +Nlocal: 1002 ave 1018 max 986 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8685.5 ave 8713 max 8658 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 352674 ave 363841 max 341507 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 705348 +Ave neighs/atom = 351.97 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 51 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 295 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268595 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0229274 + estimated relative force accuracy = 6.90452e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 290.54704 -6432.0826 676.82263 -4020.5307 9503.0509 0.98022653 + 550 299.80307 -6732.1631 858.08424 -4084.0858 -5804.5234 0.97922483 + 600 282.09517 -6605.4814 819.96587 -4101.2486 -819.40251 0.98081741 + 650 294.53657 -6522.7525 767.04478 -3997.1588 4596.0585 0.98382352 + 700 305.841 -6619.4153 905.5064 -3887.8662 -5973.5686 0.98622017 + 750 307.23206 -6438.653 789.70387 -3814.6009 6681.8219 0.98950206 + 800 307.87505 -6564.5918 887.75178 -3838.6527 -1917.6181 0.98688326 + 850 298.61627 -6528.5749 847.91654 -3897.7513 -3785.6609 0.9806677 + 900 300.37107 -6492.7964 828.13288 -3871.2792 3123.0873 0.97992098 + 950 313.50832 -6648.6955 936.69562 -3840.1788 -3465.5075 0.97832705 + 1000 300.79594 -6452.6853 828.10459 -3828.6598 2639.7489 0.9724972 + 1050 316.04685 -6570.6422 935.04399 -3748.6208 -2434.9525 0.96835974 + 1100 311.0203 -6489.14 897.50532 -3734.6686 -1557.8625 0.97044387 + 1150 311.75575 -6489.2845 888.02191 -3739.9054 1954.7864 0.97411485 + 1200 304.34674 -6521.7138 905.22814 -3799.3644 -1699.1298 0.98025305 + 1250 305.82 -6594.6645 927.05285 -3841.6942 1061.9124 0.98818343 + 1300 300.78043 -6566.1931 942.90743 -3827.4574 -864.10057 0.99107957 + 1350 314.72676 -6545.9508 912.22446 -3754.6305 606.75529 0.9929135 + 1400 315.913 -6551.4197 960.628 -3704.6134 1064.6728 0.99029667 + 1450 309.18966 -6497.0696 918.08358 -3732.9498 -1325.2759 0.98343775 + 1500 312.58526 -6494.4875 891.16465 -3737.013 1380.3782 0.98291945 + 1550 317.55684 -6590.3216 970.14576 -3724.1828 -1866.6608 0.9847875 + 1600 307.38151 -6552.4153 940.826 -3776.3487 -390.22458 0.98596757 + 1650 295.78641 -6508.499 880.69089 -3861.7969 -1368.3717 0.98931642 + 1700 306.06415 -6655.9157 976.17248 -3852.3681 -1599.4137 0.99512042 + 1750 303.02767 -6625.01 920.50823 -3895.2561 2274.9319 1.0015941 + 1800 295.63701 -6674.2337 928.57382 -3980.5406 -290.52041 1.0049878 + 1850 302.04323 -6768.1711 959.29198 -4005.5112 -688.59334 1.0096755 + 1900 299.41653 -6746.3896 940.56717 -4018.1373 1011.075 1.0170047 + 1950 298.83395 -6766.5655 950.11421 -4032.2445 -187.97792 1.0202189 + 2000 299.45823 -6824.2159 958.18625 -4078.0956 -715.67202 1.0223031 + 2050 290.49349 -6835.2073 950.68063 -4150.1172 -345.43177 1.0232367 + 2100 283.23103 -6798.203 936.42547 -4170.729 300.36081 1.0201704 + 2150 295.58133 -6797.5304 933.21906 -4099.5245 -293.26979 1.0191458 + 2200 287.12783 -6693.6112 942.32795 -4036.9686 -1430.1972 1.0191149 + 2250 301.19592 -6762.0204 998.15337 -3965.5579 -956.39215 1.0207659 + 2300 303.62433 -6716.6297 960.83467 -3942.987 77.237938 1.0202529 + 2350 292.95455 -6741.789 993.45295 -3999.2326 1009.5683 1.0189011 + 2400 295.01475 -6781.545 966.72586 -4053.4151 109.26284 1.0174852 + 2450 300.36482 -6827.3015 978.76759 -4055.187 -395.9959 1.0168907 + 2500 303.77029 -6833.9094 987.05071 -4033.1791 259.58796 1.0139892 +Loop time of 46.7422 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.394 ns/day, 3.246 hours/ns, 42.788 timesteps/s +99.3% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 31.75 | 32.061 | 32.372 | 5.5 | 68.59 +Bond | 0.36191 | 0.36261 | 0.36331 | 0.1 | 0.78 +Kspace | 4.6321 | 4.925 | 5.2179 | 13.2 | 10.54 +Neigh | 5.3267 | 5.3348 | 5.3429 | 0.3 | 11.41 +Comm | 0.88959 | 0.96174 | 1.0339 | 7.4 | 2.06 +Output | 0.0022326 | 0.0022967 | 0.0023608 | 0.1 | 0.00 +Modify | 1.4187 | 1.5349 | 1.6512 | 9.4 | 3.28 +Other | | 1.56 | | | 3.34 + +Nlocal: 1002 ave 1009 max 995 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8864 ave 8880 max 8848 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 364886 ave 365536 max 364236 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 729772 +Ave neighs/atom = 364.158 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 206 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.5 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.5 new file mode 100644 index 0000000000..078ab383b8 --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.5 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 5 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 300 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 300 300 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 223.82864 -7673.9648 1224.4256 -5113.1564 -23877.062 0.99513919 + 100 259.08234 -6958.1555 482.71038 -4928.5779 12773.331 1.010442 + 150 281.33296 -6859.1832 472.14676 -4707.3204 7185.467 1.0189247 + 200 278.97145 -7183.3765 1085.5768 -4432.1832 -18068.845 1.0189951 + 250 279.03591 -6351.7829 479.41881 -4206.3627 23082.567 1.0112758 + 300 300.6326 -6884.9027 1026.5309 -4063.426 -13809.886 0.99975981 + 350 305.9627 -6542.2739 749.87415 -3965.6303 1365.919 0.98893682 + 400 300.95813 -6356.16 664.78738 -3894.4833 7945.2634 0.98104761 + 450 305.74067 -6698.3004 1016.1128 -3856.7437 -11928.509 0.97692928 + 500 295.19123 -6343.4664 707.06763 -3873.9411 9895.6164 0.97622451 +Loop time of 11.1232 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.768 ns/day, 3.090 hours/ns, 44.951 timesteps/s +99.0% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.8133 | 7.8368 | 7.8603 | 0.8 | 70.45 +Bond | 0.088746 | 0.089125 | 0.089505 | 0.1 | 0.80 +Kspace | 1.2047 | 1.2319 | 1.2591 | 2.5 | 11.07 +Neigh | 1.3081 | 1.31 | 1.3119 | 0.2 | 11.78 +Comm | 0.21978 | 0.23832 | 0.25687 | 3.8 | 2.14 +Output | 0.00053644 | 0.00054514 | 0.00055385 | 0.0 | 0.00 +Modify | 0.35216 | 0.38209 | 0.41202 | 4.8 | 3.44 +Other | | 0.03448 | | | 0.31 + +Nlocal: 1002 ave 1003 max 1001 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8664.5 ave 8679 max 8650 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 350634 ave 352508 max 348761 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 701269 +Ave neighs/atom = 349.935 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 52 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 300 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.26848 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0230214 + estimated relative force accuracy = 6.93284e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 295.19123 -6343.4702 707.06763 -3873.9449 9895.5638 0.97622451 + 550 302.94979 -6642.4394 911.36179 -3922.2969 -5410.8109 0.97461641 + 600 297.33068 -6551.2919 805.26047 -3970.8 -646.78096 0.97348192 + 650 294.80947 -6578.9544 780.59748 -4038.1786 3293.0695 0.97423526 + 700 286.5511 -6718.4475 944.64841 -4062.9279 -5230.2518 0.97771554 + 750 294.49463 -6602.2482 777.88337 -4066.0662 4142.887 0.9831379 + 800 291.06018 -6664.3537 858.09465 -4068.466 -2624.3753 0.98991103 + 850 293.82285 -6689.8325 860.75951 -4074.7853 -435.3378 0.99623629 + 900 287.38111 -6671.9376 837.28605 -4118.8247 2185.0063 0.99906496 + 950 288.54911 -6783.7293 916.92837 -4144.0005 -2644.9104 0.99578685 + 1000 293.00277 -6687.2173 803.00518 -4134.8207 2220.968 0.98936787 + 1050 301.16902 -6760.9066 892.18697 -4070.5711 -2974.6886 0.98583275 + 1100 309.08554 -6738.1202 875.08899 -4017.6166 921.61791 0.98892607 + 1150 298.58252 -6674.1083 871.86516 -4019.5376 944.64401 0.98978942 + 1200 298.47184 -6760.3869 925.22004 -4053.1221 -798.3384 0.98947798 + 1250 291.12935 -6703.3237 856.27457 -4108.8431 544.44438 0.98937896 + 1300 293.02206 -6830.1194 917.90705 -4162.7058 432.93648 0.98837688 + 1350 282.12152 -6775.1505 898.35169 -4192.3746 -968.85129 0.98738197 + 1400 284.13008 -6684.782 848.15892 -4140.2066 -909.72792 0.98855422 + 1450 283.07781 -6640.5698 889.19504 -4061.241 120.67624 0.99460963 + 1500 299.32129 -6744.9956 896.07755 -4061.8016 -500.39827 1.002166 + 1550 290.06547 -6763.7114 921.50981 -4110.3475 1970.1344 1.0045278 + 1600 294.31127 -6824.5224 885.60385 -4181.7147 -1450.5522 1.0021664 + 1650 289.14351 -6837.8321 902.7679 -4208.7148 -36.719886 1.0010127 + 1700 284.10327 -6855.1076 903.75736 -4255.0939 984.04625 1.0006878 + 1750 280.04385 -6904.9119 918.67229 -4314.2203 -1431.4015 1.0004286 + 1800 281.68654 -6818.1122 846.72598 -4289.5591 520.17793 1.0021784 + 1850 286.93593 -6902.5226 934.50057 -4254.8531 -793.77873 1.0057534 + 1900 292.37295 -6876.9829 886.20947 -4245.1425 1563.8149 1.0119959 + 1950 278.61219 -6897.2099 935.36125 -4298.3772 -498.09374 1.0139668 + 2000 278.03754 -6936.4809 912.07762 -4364.3628 -475.0812 1.0140553 + 2050 280.17142 -6999.6889 907.21584 -4419.692 -483.15119 1.0159549 + 2100 275.01317 -7045.1909 966.49463 -4436.7129 516.29126 1.0192102 + 2150 275.36286 -6985.3989 879.47784 -4461.8499 -33.602001 1.0183533 + 2200 276.11062 -7026.4293 936.6898 -4441.2038 -1270.9384 1.0213402 + 2250 283.79417 -7011.4884 977.04948 -4340.0281 -178.52826 1.0266779 + 2300 276.26548 -6911.7259 909.12359 -4353.142 1380.5761 1.0284968 + 2350 279.5692 -7056.2521 960.48747 -4426.5792 202.29669 1.0282733 + 2400 270.18994 -6995.9308 932.57134 -4450.1735 -1921.755 1.0261097 + 2450 273.41894 -6999.2367 955.71826 -4411.0536 -376.50236 1.0265598 + 2500 279.53567 -6995.6096 941.2382 -4385.3862 300.84721 1.0300527 +Loop time of 46.7426 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.394 ns/day, 3.246 hours/ns, 42.788 timesteps/s +98.6% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.111 | 32.533 | 32.954 | 7.4 | 69.60 +Bond | 0.36551 | 0.36836 | 0.3712 | 0.5 | 0.79 +Kspace | 4.9203 | 5.3226 | 5.7249 | 17.4 | 11.39 +Neigh | 5.2618 | 5.2695 | 5.2772 | 0.3 | 11.27 +Comm | 0.89292 | 0.96319 | 1.0335 | 7.2 | 2.06 +Output | 0.0021534 | 0.0022 | 0.0022466 | 0.1 | 0.00 +Modify | 1.4108 | 1.5304 | 1.65 | 9.7 | 3.27 +Other | | 0.7537 | | | 1.61 + +Nlocal: 1002 ave 1023 max 981 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8955 ave 9060 max 8850 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 370398 ave 378514 max 362281 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 740795 +Ave neighs/atom = 369.658 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 200 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.6 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.6 new file mode 100644 index 0000000000..7dbd6f6128 --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.6 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 6 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 305 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 305 305 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 224.19041 -7672.2342 1225.2069 -5108.4844 -23898.427 0.9949719 + 100 260.06304 -6952.1103 483.25334 -4916.1343 12800.907 1.01007 + 150 282.69922 -6844.8106 472.2939 -4684.6433 7274.1665 1.0184736 + 200 283.07925 -7183.2915 1096.3999 -4396.7493 -18428.465 1.0184431 + 250 283.61722 -6327.2943 475.82271 -4158.1172 23020.286 1.0107938 + 300 301.71789 -6811.4188 1004.2807 -4005.7126 -14017.258 0.99889097 + 350 311.03337 -6506.7477 765.85039 -3883.8531 763.04925 0.98860598 + 400 317.775 -6392.1118 666.55754 -3828.2587 7828.8386 0.98148763 + 450 303.51186 -6657.5211 1017.7742 -3827.6103 -12704.511 0.97662555 + 500 296.45297 -6312.4144 719.53961 -3822.8838 8469.2935 0.97646495 +Loop time of 10.8893 on 2 procs for 500 steps with 2004 atoms + +Performance: 7.934 ns/day, 3.025 hours/ns, 45.917 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7295 | 7.7574 | 7.7852 | 1.0 | 71.24 +Bond | 0.088436 | 0.089395 | 0.090353 | 0.3 | 0.82 +Kspace | 1.1269 | 1.16 | 1.1931 | 3.1 | 10.65 +Neigh | 1.2353 | 1.2377 | 1.2402 | 0.2 | 11.37 +Comm | 0.21436 | 0.23339 | 0.25242 | 3.9 | 2.14 +Output | 0.00055766 | 0.00056684 | 0.00057602 | 0.0 | 0.01 +Modify | 0.34907 | 0.37832 | 0.40758 | 4.8 | 3.47 +Other | | 0.03245 | | | 0.30 + +Nlocal: 1002 ave 1007 max 997 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8685.5 ave 8750 max 8621 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 350698 ave 351936 max 349459 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 701395 +Ave neighs/atom = 349.998 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 50 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 305 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268487 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0230158 + estimated relative force accuracy = 6.93113e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 296.45297 -6312.4159 719.53961 -3822.8853 8469.2763 0.97646495 + 550 303.89646 -6501.1353 863.14038 -3823.5621 -2928.2904 0.98030197 + 600 309.76597 -6524.1714 843.08835 -3831.606 -871.10399 0.98376234 + 650 299.00298 -6442.6354 805.96883 -3851.4506 3266.5866 0.98567102 + 700 309.92953 -6599.5125 902.18135 -3846.8775 -4895.7743 0.9877618 + 750 310.03453 -6432.9154 800.77648 -3781.0583 4312.9432 0.98939465 + 800 313.79353 -6482.8645 876.10518 -3733.2354 459.73904 0.9883653 + 850 308.0727 -6473.4666 891.51665 -3742.5826 -1645.1499 0.9829221 + 900 312.68166 -6456.773 820.7786 -3769.109 2194.8957 0.97822936 + 950 305.94065 -6546.0017 902.97469 -3816.3892 -2693.7918 0.97584317 + 1000 298.40902 -6464.4155 886.05639 -3796.6893 592.46618 0.9764313 + 1050 308.71394 -6480.6485 854.83864 -3782.6139 843.67793 0.97834087 + 1100 309.34645 -6526.4283 897.66923 -3781.7868 -297.6956 0.98046791 + 1150 303.65216 -6540.534 858.53216 -3869.0276 623.45838 0.98196819 + 1200 298.33689 -6610.5403 897.10898 -3932.1923 -1107.1097 0.98263413 + 1250 302.10596 -6587.4254 875.62056 -3908.0623 1244.7382 0.98273784 + 1300 316.19456 -6618.7414 894.33747 -3836.5445 -1399.1921 0.98252654 + 1350 302.28789 -6625.1555 938.19878 -3882.1279 -57.818071 0.98275084 + 1400 301.42717 -6602.0706 858.72022 -3943.6606 1462.1175 0.97898596 + 1450 299.43442 -6655.6584 893.68574 -3974.1807 383.13882 0.97462948 + 1500 301.76848 -6653.4568 896.33172 -3955.3975 -756.22375 0.96978565 + 1550 310.10887 -6664.8547 953.35222 -3859.9781 -1305.0786 0.96689812 + 1600 297.16621 -6510.7805 907.3012 -3829.2299 992.41943 0.96413868 + 1650 295.71413 -6598.1621 990.18935 -3842.3931 -2049.7934 0.96131396 + 1700 303.88264 -6629.5417 931.13321 -3884.0582 -630.7683 0.96321179 + 1750 300.85941 -6666.8007 941.42895 -3929.0719 357.85887 0.96822524 + 1800 299.34518 -6674.9694 932.15075 -3955.5595 -914.97614 0.97074982 + 1850 298.12166 -6610.2338 910.63353 -3919.6462 1390.5062 0.97402953 + 1900 307.86527 -6647.8711 931.49082 -3878.2514 -1629.6931 0.97542316 + 1950 305.04604 -6616.6069 937.35845 -3857.952 858.37861 0.97770539 + 2000 305.41215 -6597.2293 916.75863 -3856.9883 763.6265 0.98001111 + 2050 294.66502 -6632.9068 1035.729 -3837.8618 -2248.1496 0.98430681 + 2100 300.5948 -6569.1213 956.22884 -3818.1724 291.3677 0.99188971 + 2150 305.73836 -6623.7387 1021.1569 -3777.1519 -603.41468 1.0003649 + 2200 316.63308 -6681.0402 972.23429 -3818.3283 948.97143 1.0073383 + 2250 306.36381 -6653.5361 947.42424 -3876.9476 900.19264 1.010245 + 2300 301.9961 -6699.2583 1022.4799 -3873.6918 -499.39887 1.0119712 + 2350 307.25098 -6642.8345 970.32723 -3838.0461 366.40507 1.0118686 + 2400 311.79941 -6675.2645 1030.8811 -3782.7656 -1083.5459 1.0113601 + 2450 309.31064 -6630.1585 958.35981 -3825.0401 471.39091 1.0099697 + 2500 301.87691 -6689.2603 967.59935 -3919.2859 -854.45149 1.0097679 +Loop time of 46.7431 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.394 ns/day, 3.246 hours/ns, 42.787 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 31.029 | 31.472 | 31.916 | 7.9 | 67.33 +Bond | 0.36154 | 0.36249 | 0.36343 | 0.2 | 0.78 +Kspace | 4.7001 | 5.1269 | 5.5536 | 18.8 | 10.97 +Neigh | 5.311 | 5.3205 | 5.33 | 0.4 | 11.38 +Comm | 0.86766 | 0.94238 | 1.0171 | 7.7 | 2.02 +Output | 0.0022194 | 0.0022837 | 0.0023479 | 0.1 | 0.00 +Modify | 1.4059 | 1.5219 | 1.638 | 9.4 | 3.26 +Other | | 1.994 | | | 4.27 + +Nlocal: 1002 ave 1012 max 992 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8807.5 ave 8818 max 8797 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 363096 ave 369482 max 356711 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 726193 +Ave neighs/atom = 362.372 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 207 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.7 b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.7 new file mode 100644 index 0000000000..b6757e1f1b --- /dev/null +++ b/examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.7 @@ -0,0 +1,211 @@ +LAMMPS (17 Aug 2017) +Processor partition = 7 + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 310 ${temper_T} 100.0 iso 1 1 1000 +fix myfix all npt temp 310 310 100.0 iso 1 1 1000 +run 500 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122 + 50 224.5362 -7670.5503 1225.9519 -5103.9909 -23918.514 0.99480995 + 100 261.00419 -6946.2961 483.78483 -4904.1694 12827.309 1.0097087 + 150 284.14624 -6832.0094 472.66187 -4662.8346 7354.8252 1.0180355 + 200 284.05862 -7160.8537 1102.3553 -4362.5087 -18524.276 1.0178951 + 250 290.82577 -6319.5357 471.77841 -4111.3638 22989.86 1.0099523 + 300 306.50487 -6809.5465 1015.3715 -3964.1684 -13215.763 0.99625687 + 350 319.20654 -6502.4307 761.98704 -3834.601 -965.94424 0.98284646 + 400 316.81299 -6295.1539 646.79195 -3756.8102 8469.8917 0.97675631 + 450 312.90373 -6639.6427 1048.7063 -3722.7251 -13014.646 0.97486033 + 500 319.55848 -6335.5865 712.00927 -3715.6334 9980.2286 0.97468964 +Loop time of 10.7877 on 2 procs for 500 steps with 2004 atoms + +Performance: 8.009 ns/day, 2.997 hours/ns, 46.349 timesteps/s +99.1% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6698 | 7.7211 | 7.7724 | 1.8 | 71.57 +Bond | 0.085352 | 0.086755 | 0.088159 | 0.5 | 0.80 +Kspace | 1.089 | 1.1417 | 1.1944 | 4.9 | 10.58 +Neigh | 1.2554 | 1.2554 | 1.2554 | 0.0 | 11.64 +Comm | 0.16438 | 0.17539 | 0.1864 | 2.6 | 1.63 +Output | 0.00045967 | 0.0004642 | 0.00046873 | 0.0 | 0.00 +Modify | 0.35006 | 0.37517 | 0.40028 | 4.1 | 3.48 +Other | | 0.0317 | | | 0.29 + +Nlocal: 1002 ave 1004 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8709.5 ave 8714 max 8705 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 350398 ave 352725 max 348070 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 700795 +Ave neighs/atom = 349.698 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 51 +Dangerous builds = 0 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +temper/npt 2000 100 310 myfix 0 58728 1 +PPPM initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.268436 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0230577 + estimated relative force accuracy = 6.94376e-05 + using double precision FFTs + 3d grid and FFT values/proc = 6776 1800 +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.95 | 15.96 Mbytes +Step Temp E_pair E_mol TotEng Press Density + 500 319.55848 -6335.5878 712.00927 -3715.6347 9980.2224 0.97468964 + 550 312.3068 -6517.9692 882.51888 -3770.8031 -4737.1103 0.97368346 + 600 306.74828 -6500.9408 860.97959 -3808.5014 -1687.6369 0.97333001 + 650 309.25363 -6453.3615 753.23233 -3853.711 4484.0534 0.97330212 + 700 305.22336 -6644.7434 922.38867 -3899.9996 -5823.8028 0.97262421 + 750 297.24363 -6480.4086 771.41874 -3934.2782 5025.8889 0.97337406 + 800 300.89643 -6587.4079 835.06282 -3955.8242 -1517.9426 0.97460241 + 850 305.43206 -6685.1173 846.71999 -4014.7961 -1788.398 0.97836973 + 900 289.95008 -6574.8681 806.12799 -4037.575 2604.847 0.98232784 + 950 299.22424 -6671.7556 898.72395 -3986.4946 -2702.719 0.98919804 + 1000 305.3932 -6576.089 826.21317 -3926.5066 2254.7456 0.99471125 + 1050 304.62574 -6619.698 893.18161 -3907.7293 -1010.7916 0.99551385 + 1100 304.13778 -6603.0961 846.91376 -3940.3087 -211.63132 0.99359493 + 1150 285.80722 -6557.1116 859.12907 -3991.5526 1777.6534 0.99165538 + 1200 295.20871 -6612.8101 855.05738 -3995.1906 -389.55216 0.98957199 + 1250 301.4547 -6623.3355 907.78288 -3915.6984 1193.6428 0.98887879 + 1300 302.29836 -6545.5769 862.86619 -3877.8194 443.76145 0.9853829 + 1350 309.29624 -6539.3158 878.22476 -3814.4185 -769.46378 0.98002173 + 1400 311.28962 -6582.4295 939.53596 -3784.3195 -239.11773 0.97952655 + 1450 307.46833 -6597.7591 922.88062 -3839.1196 453.60414 0.98288752 + 1500 308.8234 -6660.3138 910.39719 -3906.0672 356.0472 0.98507945 + 1550 297.42322 -6596.3955 938.61921 -3881.9924 -883.10576 0.98730686 + 1600 309.492 -6649.4174 963.57197 -3838.0041 470.91335 0.99194955 + 1650 309.46921 -6602.6445 958.19972 -3796.7395 1417.6814 0.99437216 + 1700 308.27043 -6575.0156 941.02926 -3793.4384 -445.78985 0.99171728 + 1750 306.31262 -6515.703 929.60371 -3757.2406 944.20045 0.98661702 + 1800 308.63008 -6484.7465 959.53268 -3682.5186 333.02755 0.98504191 + 1850 316.69569 -6520.4677 975.02618 -3654.5901 -835.64735 0.98329409 + 1900 316.03266 -6531.6456 948.03331 -3696.7196 -745.03047 0.98236945 + 1950 308.97313 -6562.2733 955.48033 -3762.0496 -1147.5825 0.983921 + 2000 305.67836 -6611.4675 991.3364 -3795.0594 -2361.1127 0.98852677 + 2050 312.66709 -6687.3067 980.96042 -3839.5479 -244.80211 0.99714887 + 2100 307.23751 -6664.4853 963.74125 -3866.3633 268.84485 1.0050595 + 2150 296.36081 -6633.5455 966.74219 -3897.3626 -741.15958 1.0135557 + 2200 306.79331 -6709.7668 989.09713 -3888.9411 -108.31295 1.0211476 + 2250 310.62715 -6713.5021 973.14019 -3885.7431 1576.0539 1.0235204 + 2300 304.34901 -6675.1811 1001.4509 -3856.5955 -481.96378 1.0180933 + 2350 300.55584 -6592.7909 993.96783 -3804.3356 114.74351 1.0116595 + 2400 307.16641 -6626.7049 984.70783 -3808.0408 620.2875 1.0087872 + 2450 301.62279 -6643.7063 978.76012 -3864.0884 72.614095 1.0085247 + 2500 307.17634 -6691.4794 975.63125 -3881.8326 495.45555 1.0099428 +Loop time of 46.7465 on 2 procs for 2000 steps with 2004 atoms + +Performance: 7.393 ns/day, 3.246 hours/ns, 42.784 timesteps/s +99.1% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 31.19 | 31.703 | 32.216 | 9.1 | 67.82 +Bond | 0.35397 | 0.35463 | 0.35528 | 0.1 | 0.76 +Kspace | 4.3783 | 4.8922 | 5.4062 | 23.2 | 10.47 +Neigh | 5.2885 | 5.2889 | 5.2893 | 0.0 | 11.31 +Comm | 0.67571 | 0.71687 | 0.75803 | 4.9 | 1.53 +Output | 0.0019109 | 0.0019529 | 0.0019948 | 0.1 | 0.00 +Modify | 1.4216 | 1.5185 | 1.6154 | 7.9 | 3.25 +Other | | 2.271 | | | 4.86 + +Nlocal: 1002 ave 1010 max 994 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 8811.5 ave 8832 max 8791 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 363080 ave 367967 max 358193 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 726160 +Ave neighs/atom = 362.355 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 207 +Dangerous builds = 0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles +group peptide type <= 12 +84 atoms in group peptide +Total wall time: 0:00:58 diff --git a/examples/USER/mofff/hkust1.data b/examples/USER/mofff/hkust1.data new file mode 100644 index 0000000000..34d2a0fdbf --- /dev/null +++ b/examples/USER/mofff/hkust1.data @@ -0,0 +1,5970 @@ +LAMMPS data file for mol object with MOF-FF params from www.mofplus.org + + 624 atoms + 792 bonds + 1536 angles + 2688 dihedrals + 288 impropers + 6 atom types + 6 bond types + 8 angle types + 10 dihedral types + 3 improper types + + 0.000000 26.440800 xlo xhi + 0.000000 26.440800 ylo yhi + 0.000000 26.440800 zlo zhi +0.0 0.0 0.0 xy xz yz + +Masses + + 1 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW + 2 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene + 3 1.0079 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene + 4 63.5460 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW + 5 15.9994 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW + 6 12.0107 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +Atoms + + 1 1 1 0.15000 8.511363 10.227518 8.511602 # buck6d->(c3_c2h1@ph)|benzene + 2 1 2 -0.12000 9.663229 9.663426 7.945909 # buck6d->(c3_c2h1@ph)|benzene + 3 1 1 0.15000 10.227441 8.511503 8.511368 # buck6d->(c3_c2h1@ph)|benzene + 4 1 2 -0.12000 9.663300 7.945929 9.663330 # buck6d->(c3_c2h1@ph)|benzene + 5 1 1 0.15000 8.511325 8.511388 10.227535 # buck6d->(c3_c2h1@ph)|benzene + 6 1 2 -0.12000 7.945739 9.663310 9.663470 # buck6d->(c3_c2h1@ph)|benzene + 7 1 3 0.12000 10.109919 10.110287 7.050035 # buck6d->(h1_c1@ph)|benzene + 8 1 3 0.12000 10.110158 7.050114 10.110112 # buck6d->(h1_c1@ph)|benzene + 9 1 3 0.12000 7.049841 10.110023 10.110259 # buck6d->(h1_c1@ph)|benzene + 10 1 4 1.06000 7.499041 0.000097 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 11 1 4 1.06000 5.721043 0.000123 5.721760 # buck6d->(cu5_cu1o4@cu2)|CuPW + 12 1 5 -0.65000 4.840530 -1.387225 6.780507 # buck6d->(o2_c1cu1@co2)|CuPW + 13 1 6 0.62000 5.372812 -1.829110 7.847543 # buck6d->(c3_c1o2@co2)|CuPW + 14 1 5 -0.65000 6.440249 -1.387650 8.379219 # buck6d->(o2_c1cu1@co2)|CuPW + 15 1 5 -0.65000 4.841104 1.387548 6.780755 # buck6d->(o2_c1cu1@co2)|CuPW + 16 1 6 0.62000 5.373309 1.829329 7.847836 # buck6d->(c3_c1o2@co2)|CuPW + 17 1 5 -0.65000 6.440724 1.387871 8.379592 # buck6d->(o2_c1cu1@co2)|CuPW + 18 1 5 -0.65000 6.779575 -1.388074 4.841738 # buck6d->(o2_c1cu1@co2)|CuPW + 19 1 6 0.62000 7.847131 -1.829545 5.373362 # buck6d->(c3_c1o2@co2)|CuPW + 20 1 5 -0.65000 8.379258 -1.387691 6.440418 # buck6d->(o2_c1cu1@co2)|CuPW + 21 1 5 -0.65000 6.779295 1.388308 4.841441 # buck6d->(o2_c1cu1@co2)|CuPW + 22 1 6 0.62000 7.846839 1.829774 5.373125 # buck6d->(c3_c1o2@co2)|CuPW + 23 1 5 -0.65000 8.378904 1.387962 6.440208 # buck6d->(o2_c1cu1@co2)|CuPW + 24 1 1 0.15000 8.511270 -2.993007 -4.708908 # buck6d->(c3_c2h1@ph)|benzene + 25 1 2 -0.12000 9.663288 -3.557042 -5.274424 # buck6d->(c3_c2h1@ph)|benzene + 26 1 1 0.15000 10.227456 -4.709002 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 27 1 2 -0.12000 9.663390 -5.274613 -3.557016 # buck6d->(c3_c2h1@ph)|benzene + 28 1 1 0.15000 8.511535 -4.709026 -2.992754 # buck6d->(c3_c2h1@ph)|benzene + 29 1 2 -0.12000 7.945844 -3.557174 -3.556922 # buck6d->(c3_c2h1@ph)|benzene + 30 1 3 0.12000 10.110196 -3.110041 -6.170110 # buck6d->(h1_c1@ph)|benzene + 31 1 3 0.12000 10.110157 -6.170515 -3.110298 # buck6d->(h1_c1@ph)|benzene + 32 1 3 0.12000 7.049967 -3.110477 -3.110076 # buck6d->(h1_c1@ph)|benzene + 33 1 4 1.06000 7.498974 13.220478 -5.721375 # buck6d->(cu5_cu1o4@cu2)|CuPW + 34 1 4 1.06000 5.721723 -13.220289 -7.499457 # buck6d->(cu5_cu1o4@cu2)|CuPW + 35 1 5 -0.65000 6.780497 -11.832922 -8.379807 # buck6d->(o2_c1cu1@co2)|CuPW + 36 1 6 0.62000 7.847466 -11.391090 -7.847518 # buck6d->(c3_c1o2@co2)|CuPW + 37 1 5 -0.65000 8.379136 -11.832518 -6.779997 # buck6d->(o2_c1cu1@co2)|CuPW + 38 1 5 -0.65000 6.780824 11.833153 -8.379478 # buck6d->(o2_c1cu1@co2)|CuPW + 39 1 6 0.62000 7.847799 11.391293 -7.847244 # buck6d->(c3_c1o2@co2)|CuPW + 40 1 5 -0.65000 8.379519 11.832732 -6.779737 # buck6d->(o2_c1cu1@co2)|CuPW + 41 1 5 -0.65000 4.841857 -11.832064 -6.440915 # buck6d->(o2_c1cu1@co2)|CuPW + 42 1 6 0.62000 5.373386 -11.390666 -5.373363 # buck6d->(c3_c1o2@co2)|CuPW + 43 1 5 -0.65000 6.440464 -11.832509 -4.841135 # buck6d->(o2_c1cu1@co2)|CuPW + 44 1 5 -0.65000 4.841241 11.832334 -6.441203 # buck6d->(o2_c1cu1@co2)|CuPW + 45 1 6 0.62000 5.372825 11.390858 -5.373695 # buck6d->(c3_c1o2@co2)|CuPW + 46 1 5 -0.65000 6.439927 11.832729 -4.841529 # buck6d->(o2_c1cu1@co2)|CuPW + 47 1 1 0.15000 -2.992911 8.511494 -4.708848 # buck6d->(c3_c2h1@ph)|benzene + 48 1 2 -0.12000 -3.557058 9.663335 -5.274575 # buck6d->(c3_c2h1@ph)|benzene + 49 1 1 0.15000 -4.708922 10.227604 -4.709070 # buck6d->(c3_c2h1@ph)|benzene + 50 1 2 -0.12000 -5.274608 9.663473 -3.557176 # buck6d->(c3_c2h1@ph)|benzene + 51 1 1 0.15000 -4.709132 8.511529 -2.992979 # buck6d->(c3_c2h1@ph)|benzene + 52 1 2 -0.12000 -3.557187 7.945925 -3.556994 # buck6d->(c3_c2h1@ph)|benzene + 53 1 3 0.12000 -3.110356 10.109923 -6.170583 # buck6d->(h1_c1@ph)|benzene + 54 1 3 0.12000 -6.170511 10.110286 -3.110515 # buck6d->(h1_c1@ph)|benzene + 55 1 3 0.12000 -3.110480 7.050049 -3.110170 # buck6d->(h1_c1@ph)|benzene + 56 1 4 1.06000 -7.499259 -0.000141 -7.498795 # buck6d->(cu5_cu1o4@cu2)|CuPW + 57 1 4 1.06000 -5.721249 -0.000151 -5.721463 # buck6d->(cu5_cu1o4@cu2)|CuPW + 58 1 5 -0.65000 -4.841384 -1.387826 -6.780384 # buck6d->(o2_c1cu1@co2)|CuPW + 59 1 6 0.62000 -5.373470 -1.829621 -7.847437 # buck6d->(c3_c1o2@co2)|CuPW + 60 1 5 -0.65000 -6.441010 -1.388185 -8.379170 # buck6d->(o2_c1cu1@co2)|CuPW + 61 1 5 -0.65000 -4.841019 1.387474 -6.780240 # buck6d->(o2_c1cu1@co2)|CuPW + 62 1 6 0.62000 -5.373147 1.829327 -7.847262 # buck6d->(c3_c1o2@co2)|CuPW + 63 1 5 -0.65000 -6.440701 1.387868 -8.378943 # buck6d->(o2_c1cu1@co2)|CuPW + 64 1 5 -0.65000 -6.779589 -1.388034 -4.841127 # buck6d->(o2_c1cu1@co2)|CuPW + 65 1 6 0.62000 -7.847015 -1.829455 -5.372819 # buck6d->(c3_c1o2@co2)|CuPW + 66 1 5 -0.65000 -8.379225 -1.387675 -6.439938 # buck6d->(o2_c1cu1@co2)|CuPW + 67 1 5 -0.65000 -6.779875 1.387669 -4.841177 # buck6d->(o2_c1cu1@co2)|CuPW + 68 1 6 0.62000 -7.847291 1.829136 -5.372820 # buck6d->(c3_c1o2@co2)|CuPW + 69 1 5 -0.65000 -8.379551 1.387268 -6.439913 # buck6d->(o2_c1cu1@co2)|CuPW + 70 1 1 0.15000 -2.992840 -4.709207 8.511555 # buck6d->(c3_c2h1@ph)|benzene + 71 1 2 -0.12000 -3.556778 -3.557266 7.945804 # buck6d->(c3_c2h1@ph)|benzene + 72 1 1 0.15000 -4.708723 -2.992906 8.511175 # buck6d->(c3_c2h1@ph)|benzene + 73 1 2 -0.12000 -5.274412 -3.556902 9.663096 # buck6d->(c3_c2h1@ph)|benzene + 74 1 1 0.15000 -4.709052 -4.708822 10.227435 # buck6d->(c3_c2h1@ph)|benzene + 75 1 2 -0.12000 -3.557127 -5.274597 9.663476 # buck6d->(c3_c2h1@ph)|benzene + 76 1 3 0.12000 -3.109808 -3.110623 7.049972 # buck6d->(h1_c1@ph)|benzene + 77 1 3 0.12000 -6.170267 -3.109948 10.109738 # buck6d->(h1_c1@ph)|benzene + 78 1 3 0.12000 -3.110474 -6.170423 10.110455 # buck6d->(h1_c1@ph)|benzene + 79 1 4 1.06000 -7.499097 13.220344 5.721412 # buck6d->(cu5_cu1o4@cu2)|CuPW + 80 1 4 1.06000 -5.721189 -13.220461 7.498841 # buck6d->(cu5_cu1o4@cu2)|CuPW + 81 1 5 -0.65000 -4.841336 11.832778 6.439781 # buck6d->(o2_c1cu1@co2)|CuPW + 82 1 6 0.62000 -5.373437 11.391033 5.372626 # buck6d->(c3_c1o2@co2)|CuPW + 83 1 5 -0.65000 -6.440805 11.832560 4.840820 # buck6d->(o2_c1cu1@co2)|CuPW + 84 1 5 -0.65000 -4.840683 -11.832921 6.440310 # buck6d->(o2_c1cu1@co2)|CuPW + 85 1 6 0.62000 -5.372868 -11.391140 5.373201 # buck6d->(c3_c1o2@co2)|CuPW + 86 1 5 -0.65000 -6.440282 -11.832640 4.841484 # buck6d->(o2_c1cu1@co2)|CuPW + 87 1 5 -0.65000 -6.779436 11.832347 8.379275 # buck6d->(o2_c1cu1@co2)|CuPW + 88 1 6 0.62000 -7.846868 11.390837 7.847497 # buck6d->(c3_c1o2@co2)|CuPW + 89 1 5 -0.65000 -8.378901 11.832576 6.780336 # buck6d->(o2_c1cu1@co2)|CuPW + 90 1 5 -0.65000 -6.779945 -11.832475 8.378790 # buck6d->(o2_c1cu1@co2)|CuPW + 91 1 6 0.62000 -7.847394 -11.390970 7.847101 # buck6d->(c3_c1o2@co2)|CuPW + 92 1 5 -0.65000 -8.379521 -11.832777 6.779978 # buck6d->(o2_c1cu1@co2)|CuPW + 93 1 4 1.06000 7.498935 7.499097 -0.000096 # buck6d->(cu5_cu1o4@cu2)|CuPW + 94 1 4 1.06000 5.721634 5.721055 -0.000027 # buck6d->(cu5_cu1o4@cu2)|CuPW + 95 1 5 -0.65000 6.780060 4.840449 -1.387512 # buck6d->(o2_c1cu1@co2)|CuPW + 96 1 6 0.62000 7.847107 5.372757 -1.829320 # buck6d->(c3_c1o2@co2)|CuPW + 97 1 5 -0.65000 8.378716 6.440237 -1.387898 # buck6d->(o2_c1cu1@co2)|CuPW + 98 1 5 -0.65000 6.780809 4.841177 1.387428 # buck6d->(o2_c1cu1@co2)|CuPW + 99 1 6 0.62000 7.847879 5.373372 1.829219 # buck6d->(c3_c1o2@co2)|CuPW + 100 1 5 -0.65000 8.379591 6.440817 1.387706 # buck6d->(o2_c1cu1@co2)|CuPW + 101 1 5 -0.65000 4.841688 6.779724 -1.388098 # buck6d->(o2_c1cu1@co2)|CuPW + 102 1 6 0.62000 5.373262 7.847219 -1.829573 # buck6d->(c3_c1o2@co2)|CuPW + 103 1 5 -0.65000 6.440362 8.379445 -1.387779 # buck6d->(o2_c1cu1@co2)|CuPW + 104 1 5 -0.65000 4.841333 6.779413 1.387965 # buck6d->(o2_c1cu1@co2)|CuPW + 105 1 6 0.62000 5.372968 7.846900 1.829427 # buck6d->(c3_c1o2@co2)|CuPW + 106 1 5 -0.65000 6.440067 8.379074 1.387611 # buck6d->(o2_c1cu1@co2)|CuPW + 107 1 4 1.06000 -0.000100 5.721669 5.721032 # buck6d->(cu5_cu1o4@cu2)|CuPW + 108 1 4 1.06000 -0.000003 7.498948 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 109 1 5 -0.65000 -1.387770 6.440216 8.379026 # buck6d->(o2_c1cu1@co2)|CuPW + 110 1 6 0.62000 -1.829603 5.373135 7.846857 # buck6d->(c3_c1o2@co2)|CuPW + 111 1 5 -0.65000 -1.388227 4.841508 6.779327 # buck6d->(o2_c1cu1@co2)|CuPW + 112 1 5 -0.65000 1.387578 6.439913 8.379094 # buck6d->(o2_c1cu1@co2)|CuPW + 113 1 6 0.62000 1.829462 5.372843 7.846910 # buck6d->(c3_c1o2@co2)|CuPW + 114 1 5 -0.65000 1.387989 4.841219 6.779413 # buck6d->(o2_c1cu1@co2)|CuPW + 115 1 5 -0.65000 -1.387839 8.379652 6.440817 # buck6d->(o2_c1cu1@co2)|CuPW + 116 1 6 0.62000 -1.829317 7.847910 5.373340 # buck6d->(c3_c1o2@co2)|CuPW + 117 1 5 -0.65000 -1.387482 6.780886 4.841157 # buck6d->(o2_c1cu1@co2)|CuPW + 118 1 5 -0.65000 1.387882 8.379065 6.440566 # buck6d->(o2_c1cu1@co2)|CuPW + 119 1 6 0.62000 1.829245 7.847386 5.373025 # buck6d->(c3_c1o2@co2)|CuPW + 120 1 5 -0.65000 1.387369 6.780401 4.840793 # buck6d->(o2_c1cu1@co2)|CuPW + 121 1 4 1.06000 -5.721500 7.499153 13.220484 # buck6d->(cu5_cu1o4@cu2)|CuPW + 122 1 4 1.06000 -7.498868 5.721192 -13.220262 # buck6d->(cu5_cu1o4@cu2)|CuPW + 123 1 5 -0.65000 -6.439922 4.841089 11.832946 # buck6d->(o2_c1cu1@co2)|CuPW + 124 1 6 0.62000 -5.372793 5.373245 11.391120 # buck6d->(c3_c1o2@co2)|CuPW + 125 1 5 -0.65000 -4.841096 6.440660 11.832631 # buck6d->(o2_c1cu1@co2)|CuPW + 126 1 5 -0.65000 -6.440187 4.840996 -11.832629 # buck6d->(o2_c1cu1@co2)|CuPW + 127 1 6 0.62000 -5.373059 5.373161 -11.390863 # buck6d->(c3_c1o2@co2)|CuPW + 128 1 5 -0.65000 -4.841384 6.440612 -11.832335 # buck6d->(o2_c1cu1@co2)|CuPW + 129 1 5 -0.65000 -8.379426 6.779471 11.832581 # buck6d->(o2_c1cu1@co2)|CuPW + 130 1 6 0.62000 -7.847682 7.846929 11.391067 # buck6d->(c3_c1o2@co2)|CuPW + 131 1 5 -0.65000 -6.780577 8.379017 11.832865 # buck6d->(o2_c1cu1@co2)|CuPW + 132 1 5 -0.65000 -8.378810 6.779928 -11.832332 # buck6d->(o2_c1cu1@co2)|CuPW + 133 1 6 0.62000 -7.847144 7.847392 -11.390870 # buck6d->(c3_c1o2@co2)|CuPW + 134 1 5 -0.65000 -6.780036 8.379568 -11.832670 # buck6d->(o2_c1cu1@co2)|CuPW + 135 1 4 1.06000 -13.220418 -7.499243 5.721546 # buck6d->(cu5_cu1o4@cu2)|CuPW + 136 1 4 1.06000 13.220417 -5.721179 7.498824 # buck6d->(cu5_cu1o4@cu2)|CuPW + 137 1 5 -0.65000 -11.832889 -4.841212 6.439769 # buck6d->(o2_c1cu1@co2)|CuPW + 138 1 6 0.62000 -11.391005 -5.373398 5.372742 # buck6d->(c3_c1o2@co2)|CuPW + 139 1 5 -0.65000 -11.832425 -6.440917 4.841067 # buck6d->(o2_c1cu1@co2)|CuPW + 140 1 5 -0.65000 11.832850 -4.841033 6.440096 # buck6d->(o2_c1cu1@co2)|CuPW + 141 1 6 0.62000 11.391015 -5.373241 5.373065 # buck6d->(c3_c1o2@co2)|CuPW + 142 1 5 -0.65000 11.832418 -6.440767 4.841407 # buck6d->(o2_c1cu1@co2)|CuPW + 143 1 5 -0.65000 -11.832415 -6.779606 8.379007 # buck6d->(o2_c1cu1@co2)|CuPW + 144 1 6 0.62000 -11.391012 -7.847121 7.847366 # buck6d->(c3_c1o2@co2)|CuPW + 145 1 5 -0.65000 -11.832851 -8.379345 6.780323 # buck6d->(o2_c1cu1@co2)|CuPW + 146 1 5 -0.65000 11.832446 -6.779531 8.379277 # buck6d->(o2_c1cu1@co2)|CuPW + 147 1 6 0.62000 11.391002 -7.847026 7.847626 # buck6d->(c3_c1o2@co2)|CuPW + 148 1 5 -0.65000 11.832863 -8.379236 6.780574 # buck6d->(o2_c1cu1@co2)|CuPW + 149 1 4 1.06000 -5.721201 -5.721523 0.000071 # buck6d->(cu5_cu1o4@cu2)|CuPW + 150 1 4 1.06000 -7.499230 -7.498822 0.000120 # buck6d->(cu5_cu1o4@cu2)|CuPW + 151 1 5 -0.65000 -8.379037 -6.439774 1.387713 # buck6d->(o2_c1cu1@co2)|CuPW + 152 1 6 0.62000 -7.846871 -5.372683 1.829509 # buck6d->(c3_c1o2@co2)|CuPW + 153 1 5 -0.65000 -6.779414 -4.840980 1.388036 # buck6d->(o2_c1cu1@co2)|CuPW + 154 1 5 -0.65000 -8.379706 -6.440235 -1.387483 # buck6d->(o2_c1cu1@co2)|CuPW + 155 1 6 0.62000 -7.847468 -5.373190 -1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 156 1 5 -0.65000 -6.779967 -4.841576 -1.387880 # buck6d->(o2_c1cu1@co2)|CuPW + 157 1 5 -0.65000 -6.440907 -8.379136 1.388117 # buck6d->(o2_c1cu1@co2)|CuPW + 158 1 6 0.62000 -5.373424 -7.847461 1.829569 # buck6d->(c3_c1o2@co2)|CuPW + 159 1 5 -0.65000 -4.841254 -6.780374 1.387773 # buck6d->(o2_c1cu1@co2)|CuPW + 160 1 5 -0.65000 -6.440605 -8.378984 -1.387845 # buck6d->(o2_c1cu1@co2)|CuPW + 161 1 6 0.62000 -5.373138 -7.847371 -1.829336 # buck6d->(c3_c1o2@co2)|CuPW + 162 1 5 -0.65000 -4.840896 -6.780300 -1.387486 # buck6d->(o2_c1cu1@co2)|CuPW + 163 1 4 1.06000 0.000023 -7.498980 -7.499117 # buck6d->(cu5_cu1o4@cu2)|CuPW + 164 1 4 1.06000 0.000084 -5.721700 -5.721060 # buck6d->(cu5_cu1o4@cu2)|CuPW + 165 1 5 -0.65000 -1.387329 -6.780659 -4.840773 # buck6d->(o2_c1cu1@co2)|CuPW + 166 1 6 0.62000 -1.829224 -7.847682 -5.373024 # buck6d->(c3_c1o2@co2)|CuPW + 167 1 5 -0.65000 -1.387763 -8.379347 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 168 1 5 -0.65000 1.387524 -6.780535 -4.841045 # buck6d->(o2_c1cu1@co2)|CuPW + 169 1 6 0.62000 1.829335 -7.847578 -5.373295 # buck6d->(c3_c1o2@co2)|CuPW + 170 1 5 -0.65000 1.387948 -8.379247 -6.440785 # buck6d->(o2_c1cu1@co2)|CuPW + 171 1 5 -0.65000 -1.388059 -4.841323 -6.779208 # buck6d->(o2_c1cu1@co2)|CuPW + 172 1 6 0.62000 -1.829480 -5.372976 -7.846749 # buck6d->(c3_c1o2@co2)|CuPW + 173 1 5 -0.65000 -1.387659 -6.440033 -8.378897 # buck6d->(o2_c1cu1@co2)|CuPW + 174 1 5 -0.65000 1.388158 -4.841621 -6.779683 # buck6d->(o2_c1cu1@co2)|CuPW + 175 1 6 0.62000 1.829588 -5.373232 -7.847238 # buck6d->(c3_c1o2@co2)|CuPW + 176 1 5 -0.65000 1.387697 -6.440257 -8.379429 # buck6d->(o2_c1cu1@co2)|CuPW + 177 1 4 1.06000 5.721101 -7.498732 -13.220510 # buck6d->(cu5_cu1o4@cu2)|CuPW + 178 1 4 1.06000 7.499124 -5.721413 13.220216 # buck6d->(cu5_cu1o4@cu2)|CuPW + 179 1 5 -0.65000 8.379506 -6.780087 -11.832904 # buck6d->(o2_c1cu1@co2)|CuPW + 180 1 6 0.62000 7.847282 -7.847173 -11.391015 # buck6d->(c3_c1o2@co2)|CuPW + 181 1 5 -0.65000 6.779800 -8.378757 -11.832483 # buck6d->(o2_c1cu1@co2)|CuPW + 182 1 5 -0.65000 8.378897 -6.780279 11.832493 # buck6d->(o2_c1cu1@co2)|CuPW + 183 1 6 0.62000 7.846732 -7.847418 11.390732 # buck6d->(c3_c1o2@co2)|CuPW + 184 1 5 -0.65000 6.779278 -8.379076 11.832184 # buck6d->(o2_c1cu1@co2)|CuPW + 185 1 5 -0.65000 6.440596 -4.841116 -11.832759 # buck6d->(o2_c1cu1@co2)|CuPW + 186 1 6 0.62000 5.373106 -5.372836 -11.391273 # buck6d->(c3_c1o2@co2)|CuPW + 187 1 5 -0.65000 4.840898 -6.439842 -11.833101 # buck6d->(o2_c1cu1@co2)|CuPW + 188 1 5 -0.65000 6.440669 -4.841149 11.832379 # buck6d->(o2_c1cu1@co2)|CuPW + 189 1 6 0.62000 5.373163 -5.372900 11.390944 # buck6d->(c3_c1o2@co2)|CuPW + 190 1 5 -0.65000 4.840989 -6.439912 11.832746 # buck6d->(o2_c1cu1@co2)|CuPW + 191 1 4 1.06000 13.220340 5.721208 -7.498793 # buck6d->(cu5_cu1o4@cu2)|CuPW + 192 1 4 1.06000 -13.220340 7.499268 -5.721521 # buck6d->(cu5_cu1o4@cu2)|CuPW + 193 1 5 -0.65000 -11.832779 8.379301 -6.780392 # buck6d->(o2_c1cu1@co2)|CuPW + 194 1 6 0.62000 -11.390960 7.847121 -7.847394 # buck6d->(c3_c1o2@co2)|CuPW + 195 1 5 -0.65000 -11.832399 6.779562 -8.379065 # buck6d->(o2_c1cu1@co2)|CuPW + 196 1 5 -0.65000 11.832877 8.379317 -6.780505 # buck6d->(o2_c1cu1@co2)|CuPW + 197 1 6 0.62000 11.390986 7.847146 -7.847504 # buck6d->(c3_c1o2@co2)|CuPW + 198 1 5 -0.65000 11.832409 6.779601 -8.379192 # buck6d->(o2_c1cu1@co2)|CuPW + 199 1 5 -0.65000 -11.832370 6.440538 -4.841524 # buck6d->(o2_c1cu1@co2)|CuPW + 200 1 6 0.62000 -11.390986 5.373029 -5.373112 # buck6d->(c3_c1o2@co2)|CuPW + 201 1 5 -0.65000 -11.832919 4.840757 -6.440147 # buck6d->(o2_c1cu1@co2)|CuPW + 202 1 5 -0.65000 11.832417 6.441155 -4.840907 # buck6d->(o2_c1cu1@co2)|CuPW + 203 1 6 0.62000 11.390962 5.373697 -5.372577 # buck6d->(c3_c1o2@co2)|CuPW + 204 1 5 -0.65000 11.832768 4.841515 -6.439680 # buck6d->(o2_c1cu1@co2)|CuPW + 205 1 1 0.15000 10.227460 8.511311 -8.511565 # buck6d->(c3_c2h1@ph)|benzene + 206 1 2 -0.12000 9.663493 9.663225 -7.945786 # buck6d->(c3_c2h1@ph)|benzene + 207 1 1 0.15000 8.511666 10.227623 -8.511244 # buck6d->(c3_c2h1@ph)|benzene + 208 1 2 -0.12000 7.945801 9.663629 -9.663104 # buck6d->(c3_c2h1@ph)|benzene + 209 1 1 0.15000 8.511115 8.511679 -10.227423 # buck6d->(c3_c2h1@ph)|benzene + 210 1 2 -0.12000 9.663095 7.945977 -9.663492 # buck6d->(c3_c2h1@ph)|benzene + 211 1 3 0.12000 10.110332 10.109755 -7.049822 # buck6d->(h1_c1@ph)|benzene + 212 1 3 0.12000 7.049903 10.110573 -10.109653 # buck6d->(h1_c1@ph)|benzene + 213 1 3 0.12000 10.109766 7.050179 -10.110507 # buck6d->(h1_c1@ph)|benzene + 214 1 4 1.06000 7.498802 -0.000109 -7.499331 # buck6d->(cu5_cu1o4@cu2)|CuPW + 215 1 4 1.06000 5.721290 -0.000080 -5.721511 # buck6d->(cu5_cu1o4@cu2)|CuPW + 216 1 5 -0.65000 6.779695 -1.387998 -4.841239 # buck6d->(o2_c1cu1@co2)|CuPW + 217 1 6 0.62000 7.846913 -1.829736 -5.373269 # buck6d->(c3_c1o2@co2)|CuPW + 218 1 5 -0.65000 8.378637 -1.388230 -6.440685 # buck6d->(o2_c1cu1@co2)|CuPW + 219 1 5 -0.65000 6.780240 1.387762 -4.841626 # buck6d->(o2_c1cu1@co2)|CuPW + 220 1 6 0.62000 7.847478 1.829541 -5.373610 # buck6d->(c3_c1o2@co2)|CuPW + 221 1 5 -0.65000 8.379241 1.387975 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 222 1 5 -0.65000 4.841159 -1.387774 -6.780242 # buck6d->(o2_c1cu1@co2)|CuPW + 223 1 6 0.62000 5.373009 -1.829308 -7.847604 # buck6d->(c3_c1o2@co2)|CuPW + 224 1 5 -0.65000 6.440140 -1.387579 -8.379712 # buck6d->(o2_c1cu1@co2)|CuPW + 225 1 5 -0.65000 4.840791 1.387572 -6.779979 # buck6d->(o2_c1cu1@co2)|CuPW + 226 1 6 0.62000 5.372677 1.829102 -7.847333 # buck6d->(c3_c1o2@co2)|CuPW + 227 1 5 -0.65000 6.439804 1.387330 -8.379403 # buck6d->(o2_c1cu1@co2)|CuPW + 228 1 1 0.15000 10.227566 -4.709048 4.708958 # buck6d->(c3_c2h1@ph)|benzene + 229 1 2 -0.12000 9.663406 -3.557113 5.274545 # buck6d->(c3_c2h1@ph)|benzene + 230 1 1 0.15000 8.511418 -2.992944 4.709068 # buck6d->(c3_c2h1@ph)|benzene + 231 1 2 -0.12000 7.945965 -3.557087 3.557099 # buck6d->(c3_c2h1@ph)|benzene + 232 1 1 0.15000 8.511576 -4.708996 2.992933 # buck6d->(c3_c2h1@ph)|benzene + 233 1 2 -0.12000 9.663454 -5.274625 3.557061 # buck6d->(c3_c2h1@ph)|benzene + 234 1 3 0.12000 10.110260 -3.110333 6.170363 # buck6d->(h1_c1@ph)|benzene + 235 1 3 0.12000 7.050152 -3.110280 3.110247 # buck6d->(h1_c1@ph)|benzene + 236 1 3 0.12000 10.110221 -6.170504 3.110276 # buck6d->(h1_c1@ph)|benzene + 237 1 4 1.06000 7.499068 -13.220525 5.721472 # buck6d->(cu5_cu1o4@cu2)|CuPW + 238 1 4 1.06000 5.721639 13.220300 7.499368 # buck6d->(cu5_cu1o4@cu2)|CuPW + 239 1 5 -0.65000 6.780240 11.832821 8.379797 # buck6d->(o2_c1cu1@co2)|CuPW + 240 1 6 0.62000 7.847294 11.391067 7.847652 # buck6d->(c3_c1o2@co2)|CuPW + 241 1 5 -0.65000 8.379096 11.832548 6.780199 # buck6d->(o2_c1cu1@co2)|CuPW + 242 1 5 -0.65000 6.780742 -11.833071 8.379438 # buck6d->(o2_c1cu1@co2)|CuPW + 243 1 6 0.62000 7.847802 -11.391294 7.847352 # buck6d->(c3_c1o2@co2)|CuPW + 244 1 5 -0.65000 8.379662 -11.832856 6.779934 # buck6d->(o2_c1cu1@co2)|CuPW + 245 1 5 -0.65000 4.841679 11.832140 6.440746 # buck6d->(o2_c1cu1@co2)|CuPW + 246 1 6 0.62000 5.373318 11.390629 5.373325 # buck6d->(c3_c1o2@co2)|CuPW + 247 1 5 -0.65000 6.440532 11.832394 4.841224 # buck6d->(o2_c1cu1@co2)|CuPW + 248 1 5 -0.65000 4.841360 -11.832387 6.440958 # buck6d->(o2_c1cu1@co2)|CuPW + 249 1 6 0.62000 5.373028 -11.390862 5.373563 # buck6d->(c3_c1o2@co2)|CuPW + 250 1 5 -0.65000 6.440253 -11.832658 4.841490 # buck6d->(o2_c1cu1@co2)|CuPW + 251 1 1 0.15000 -2.992926 8.511771 4.709197 # buck6d->(c3_c2h1@ph)|benzene + 252 1 2 -0.12000 -3.556843 7.945883 3.557300 # buck6d->(c3_c2h1@ph)|benzene + 253 1 1 0.15000 -4.708766 8.511148 2.992869 # buck6d->(c3_c2h1@ph)|benzene + 254 1 2 -0.12000 -5.274594 9.663071 3.556765 # buck6d->(c3_c2h1@ph)|benzene + 255 1 1 0.15000 -4.709267 10.227500 4.708672 # buck6d->(c3_c2h1@ph)|benzene + 256 1 2 -0.12000 -3.557372 9.663629 5.274532 # buck6d->(c3_c2h1@ph)|benzene + 257 1 3 0.12000 -3.109849 7.049988 3.110802 # buck6d->(h1_c1@ph)|benzene + 258 1 3 0.12000 -6.170479 10.109610 3.109791 # buck6d->(h1_c1@ph)|benzene + 259 1 3 0.12000 -3.110888 10.110587 6.170464 # buck6d->(h1_c1@ph)|benzene + 260 1 4 1.06000 -7.498966 0.000065 7.499083 # buck6d->(cu5_cu1o4@cu2)|CuPW + 261 1 4 1.06000 -5.721540 0.000055 5.721171 # buck6d->(cu5_cu1o4@cu2)|CuPW + 262 1 5 -0.65000 -6.780596 -1.387504 4.841296 # buck6d->(o2_c1cu1@co2)|CuPW + 263 1 6 0.62000 -7.847683 -1.829257 5.373354 # buck6d->(c3_c1o2@co2)|CuPW + 264 1 5 -0.65000 -8.379528 -1.387726 6.440789 # buck6d->(o2_c1cu1@co2)|CuPW + 265 1 5 -0.65000 -6.780057 1.387605 4.840649 # buck6d->(o2_c1cu1@co2)|CuPW + 266 1 6 0.62000 -7.847115 1.829369 5.372787 # buck6d->(c3_c1o2@co2)|CuPW + 267 1 5 -0.65000 -8.378881 1.387864 6.440254 # buck6d->(o2_c1cu1@co2)|CuPW + 268 1 5 -0.65000 -4.841088 -1.387887 6.779536 # buck6d->(o2_c1cu1@co2)|CuPW + 269 1 6 0.62000 -5.372790 -1.829430 7.846886 # buck6d->(c3_c1o2@co2)|CuPW + 270 1 5 -0.65000 -6.440014 -1.387659 8.379000 # buck6d->(o2_c1cu1@co2)|CuPW + 271 1 5 -0.65000 -4.841684 1.388065 6.779901 # buck6d->(o2_c1cu1@co2)|CuPW + 272 1 6 0.62000 -5.373317 1.829558 7.847292 # buck6d->(c3_c1o2@co2)|CuPW + 273 1 5 -0.65000 -6.440519 1.387801 8.379470 # buck6d->(o2_c1cu1@co2)|CuPW + 274 1 1 0.15000 -4.709142 -2.992974 -8.511608 # buck6d->(c3_c2h1@ph)|benzene + 275 1 2 -0.12000 -3.557176 -3.556874 -7.945827 # buck6d->(c3_c2h1@ph)|benzene + 276 1 1 0.15000 -2.992848 -4.708824 -8.511121 # buck6d->(c3_c2h1@ph)|benzene + 277 1 2 -0.12000 -3.556757 -5.274582 -9.663088 # buck6d->(c3_c2h1@ph)|benzene + 278 1 1 0.15000 -4.708656 -4.709208 -10.227517 # buck6d->(c3_c2h1@ph)|benzene + 279 1 2 -0.12000 -5.274438 -3.557307 -9.663551 # buck6d->(c3_c2h1@ph)|benzene + 280 1 3 0.12000 -3.110505 -3.109812 -7.050050 # buck6d->(h1_c1@ph)|benzene + 281 1 3 0.12000 -3.109781 -6.170435 -10.109684 # buck6d->(h1_c1@ph)|benzene + 282 1 3 0.12000 -6.170273 -3.110669 -10.110545 # buck6d->(h1_c1@ph)|benzene + 283 1 4 1.06000 -5.721424 -13.220256 -7.499080 # buck6d->(cu5_cu1o4@cu2)|CuPW + 284 1 4 1.06000 -7.498863 13.220549 -5.721174 # buck6d->(cu5_cu1o4@cu2)|CuPW + 285 1 5 -0.65000 -6.439959 11.833056 -4.840957 # buck6d->(o2_c1cu1@co2)|CuPW + 286 1 6 0.62000 -5.372908 11.391258 -5.373051 # buck6d->(c3_c1o2@co2)|CuPW + 287 1 5 -0.65000 -4.841086 11.832798 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 288 1 5 -0.65000 -6.440255 -11.832657 -4.840937 # buck6d->(o2_c1cu1@co2)|CuPW + 289 1 6 0.62000 -5.373196 -11.390940 -5.373036 # buck6d->(c3_c1o2@co2)|CuPW + 290 1 5 -0.65000 -4.841379 -11.832425 -6.440510 # buck6d->(o2_c1cu1@co2)|CuPW + 291 1 5 -0.65000 -8.379137 11.832590 -6.779659 # buck6d->(o2_c1cu1@co2)|CuPW + 292 1 6 0.62000 -7.847460 11.391067 -7.847019 # buck6d->(c3_c1o2@co2)|CuPW + 293 1 5 -0.65000 -6.780252 11.832858 -8.379163 # buck6d->(o2_c1cu1@co2)|CuPW + 294 1 5 -0.65000 -8.378797 -11.832267 -6.779822 # buck6d->(o2_c1cu1@co2)|CuPW + 295 1 6 0.62000 -7.847134 -11.390772 -7.847196 # buck6d->(c3_c1o2@co2)|CuPW + 296 1 5 -0.65000 -6.779924 -11.832507 -8.379363 # buck6d->(o2_c1cu1@co2)|CuPW + 297 1 4 1.06000 -0.000010 7.499438 -7.498626 # buck6d->(cu5_cu1o4@cu2)|CuPW + 298 1 4 1.06000 0.000010 5.721381 -5.721351 # buck6d->(cu5_cu1o4@cu2)|CuPW + 299 1 5 -0.65000 -1.387801 4.841250 -6.779912 # buck6d->(o2_c1cu1@co2)|CuPW + 300 1 6 0.62000 -1.829646 5.373411 -7.846952 # buck6d->(c3_c1o2@co2)|CuPW + 301 1 5 -0.65000 -1.388259 6.441006 -8.378542 # buck6d->(o2_c1cu1@co2)|CuPW + 302 1 5 -0.65000 1.387788 4.841580 -6.780471 # buck6d->(o2_c1cu1@co2)|CuPW + 303 1 6 0.62000 1.829665 5.373674 -7.847533 # buck6d->(c3_c1o2@co2)|CuPW + 304 1 5 -0.65000 1.388188 6.441224 -8.379182 # buck6d->(o2_c1cu1@co2)|CuPW + 305 1 5 -0.65000 -1.387766 6.780039 -4.841004 # buck6d->(o2_c1cu1@co2)|CuPW + 306 1 6 0.62000 -1.829202 7.847504 -5.372670 # buck6d->(c3_c1o2@co2)|CuPW + 307 1 5 -0.65000 -1.387295 8.379799 -6.439675 # buck6d->(o2_c1cu1@co2)|CuPW + 308 1 5 -0.65000 1.387775 6.779674 -4.840895 # buck6d->(o2_c1cu1@co2)|CuPW + 309 1 6 0.62000 1.829182 7.847134 -5.372619 # buck6d->(c3_c1o2@co2)|CuPW + 310 1 5 -0.65000 1.387369 8.379378 -6.439651 # buck6d->(o2_c1cu1@co2)|CuPW + 311 1 4 1.06000 -13.220410 -7.498949 -5.721227 # buck6d->(cu5_cu1o4@cu2)|CuPW + 312 1 4 1.06000 13.220309 -5.721668 -7.499283 # buck6d->(cu5_cu1o4@cu2)|CuPW + 313 1 5 -0.65000 -11.833003 -6.780528 -8.379427 # buck6d->(o2_c1cu1@co2)|CuPW + 314 1 6 0.62000 -11.391125 -7.847567 -7.847181 # buck6d->(c3_c1o2@co2)|CuPW + 315 1 5 -0.65000 -11.832518 -8.379221 -6.779694 # buck6d->(o2_c1cu1@co2)|CuPW + 316 1 5 -0.65000 11.832909 -6.780553 -8.379442 # buck6d->(o2_c1cu1@co2)|CuPW + 317 1 6 0.62000 11.391063 -7.847628 -7.847167 # buck6d->(c3_c1o2@co2)|CuPW + 318 1 5 -0.65000 11.832501 -8.379270 -6.779728 # buck6d->(o2_c1cu1@co2)|CuPW + 319 1 5 -0.65000 -11.832449 -4.841200 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 320 1 6 0.62000 -11.390961 -5.372861 -5.373458 # buck6d->(c3_c1o2@co2)|CuPW + 321 1 5 -0.65000 -11.832801 -6.439904 -4.841301 # buck6d->(o2_c1cu1@co2)|CuPW + 322 1 5 -0.65000 11.832196 -4.841640 -6.440822 # buck6d->(o2_c1cu1@co2)|CuPW + 323 1 6 0.62000 11.390813 -5.373270 -5.373232 # buck6d->(c3_c1o2@co2)|CuPW + 324 1 5 -0.65000 11.832670 -6.440280 -4.841060 # buck6d->(o2_c1cu1@co2)|CuPW + 325 1 4 1.06000 0.000030 -7.499270 7.498800 # buck6d->(cu5_cu1o4@cu2)|CuPW + 326 1 4 1.06000 -0.000028 -5.721208 5.721520 # buck6d->(cu5_cu1o4@cu2)|CuPW + 327 1 5 -0.65000 -1.387619 -4.841330 6.780412 # buck6d->(o2_c1cu1@co2)|CuPW + 328 1 6 0.62000 -1.829436 -5.373528 7.847480 # buck6d->(c3_c1o2@co2)|CuPW + 329 1 5 -0.65000 -1.388035 -6.441034 8.379128 # buck6d->(o2_c1cu1@co2)|CuPW + 330 1 5 -0.65000 1.387492 -4.840985 6.780379 # buck6d->(o2_c1cu1@co2)|CuPW + 331 1 6 0.62000 1.829389 -5.373244 7.847456 # buck6d->(c3_c1o2@co2)|CuPW + 332 1 5 -0.65000 1.387963 -6.440704 8.379062 # buck6d->(o2_c1cu1@co2)|CuPW + 333 1 5 -0.65000 -1.387919 -6.779725 4.841184 # buck6d->(o2_c1cu1@co2)|CuPW + 334 1 6 0.62000 -1.829339 -7.847253 5.372857 # buck6d->(c3_c1o2@co2)|CuPW + 335 1 5 -0.65000 -1.387437 -8.379461 6.439857 # buck6d->(o2_c1cu1@co2)|CuPW + 336 1 5 -0.65000 1.387970 -6.779478 4.841197 # buck6d->(o2_c1cu1@co2)|CuPW + 337 1 6 0.62000 1.829392 -7.847032 5.372900 # buck6d->(c3_c1o2@co2)|CuPW + 338 1 5 -0.65000 1.387598 -8.379192 6.439910 # buck6d->(o2_c1cu1@co2)|CuPW + 339 1 4 1.06000 13.220449 5.721503 7.499118 # buck6d->(cu5_cu1o4@cu2)|CuPW + 340 1 4 1.06000 -13.220348 7.498781 5.721059 # buck6d->(cu5_cu1o4@cu2)|CuPW + 341 1 5 -0.65000 -11.832864 6.439763 4.841039 # buck6d->(o2_c1cu1@co2)|CuPW + 342 1 6 0.62000 -11.391025 5.372737 5.373238 # buck6d->(c3_c1o2@co2)|CuPW + 343 1 5 -0.65000 -11.832477 4.841034 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 344 1 5 -0.65000 11.833025 6.439854 4.840996 # buck6d->(o2_c1cu1@co2)|CuPW + 345 1 6 0.62000 11.391159 5.372844 5.373227 # buck6d->(c3_c1o2@co2)|CuPW + 346 1 5 -0.65000 11.832558 4.841161 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 347 1 5 -0.65000 -11.832247 8.379174 6.779233 # buck6d->(o2_c1cu1@co2)|CuPW + 348 1 6 0.62000 -11.390851 7.847509 7.846762 # buck6d->(c3_c1o2@co2)|CuPW + 349 1 5 -0.65000 -11.832690 6.780445 8.378912 # buck6d->(o2_c1cu1@co2)|CuPW + 350 1 5 -0.65000 11.832371 8.379020 6.779574 # buck6d->(o2_c1cu1@co2)|CuPW + 351 1 6 0.62000 11.390927 7.847385 7.847114 # buck6d->(c3_c1o2@co2)|CuPW + 352 1 5 -0.65000 11.832813 6.780349 8.379283 # buck6d->(o2_c1cu1@co2)|CuPW + 353 1 1 0.15000 -10.227492 8.511619 8.511151 # buck6d->(c3_c2h1@ph)|benzene + 354 1 2 -0.12000 -9.663604 7.945829 9.663108 # buck6d->(c3_c2h1@ph)|benzene + 355 1 1 0.15000 -8.511709 8.511159 10.227540 # buck6d->(c3_c2h1@ph)|benzene + 356 1 2 -0.12000 -7.945900 9.663082 9.663594 # buck6d->(c3_c2h1@ph)|benzene + 357 1 1 0.15000 -8.511196 10.227457 8.511650 # buck6d->(c3_c2h1@ph)|benzene + 358 1 2 -0.12000 -9.663148 9.663574 7.945871 # buck6d->(c3_c2h1@ph)|benzene + 359 1 3 0.12000 -10.110612 7.049979 10.109690 # buck6d->(h1_c1@ph)|benzene + 360 1 3 0.12000 -7.050060 10.109680 10.110600 # buck6d->(h1_c1@ph)|benzene + 361 1 3 0.12000 -10.109816 10.110647 7.050096 # buck6d->(h1_c1@ph)|benzene + 362 1 1 0.15000 -10.227474 -4.708764 -4.709211 # buck6d->(c3_c2h1@ph)|benzene + 363 1 2 -0.12000 -9.663153 -3.556847 -5.274570 # buck6d->(c3_c2h1@ph)|benzene + 364 1 1 0.15000 -8.511250 -2.992887 -4.708810 # buck6d->(c3_c2h1@ph)|benzene + 365 1 2 -0.12000 -7.945794 -3.557149 -3.556888 # buck6d->(c3_c2h1@ph)|benzene + 366 1 1 0.15000 -8.511532 -4.709040 -2.992888 # buck6d->(c3_c2h1@ph)|benzene + 367 1 2 -0.12000 -9.663448 -5.274443 -3.557247 # buck6d->(c3_c2h1@ph)|benzene + 368 1 3 0.12000 -10.109784 -3.109891 -6.170431 # buck6d->(h1_c1@ph)|benzene + 369 1 3 0.12000 -7.049932 -3.110483 -3.109989 # buck6d->(h1_c1@ph)|benzene + 370 1 3 0.12000 -10.110364 -6.170308 -3.110621 # buck6d->(h1_c1@ph)|benzene + 371 1 1 0.15000 2.992750 8.511225 -4.708744 # buck6d->(c3_c2h1@ph)|benzene + 372 1 2 -0.12000 3.556734 9.663083 -5.274610 # buck6d->(c3_c2h1@ph)|benzene + 373 1 1 0.15000 4.708687 10.227423 -4.709301 # buck6d->(c3_c2h1@ph)|benzene + 374 1 2 -0.12000 5.274315 9.663417 -3.557309 # buck6d->(c3_c2h1@ph)|benzene + 375 1 1 0.15000 4.708996 8.511436 -2.992969 # buck6d->(c3_c2h1@ph)|benzene + 376 1 2 -0.12000 3.557062 7.945717 -3.556901 # buck6d->(c3_c2h1@ph)|benzene + 377 1 3 0.12000 3.109773 10.109633 -6.170499 # buck6d->(h1_c1@ph)|benzene + 378 1 3 0.12000 6.170080 10.110434 -3.110583 # buck6d->(h1_c1@ph)|benzene + 379 1 3 0.12000 3.110427 7.049830 -3.110006 # buck6d->(h1_c1@ph)|benzene + 380 1 1 0.15000 4.708882 -2.992819 8.511422 # buck6d->(c3_c2h1@ph)|benzene + 381 1 2 -0.12000 5.274592 -3.556944 9.663275 # buck6d->(c3_c2h1@ph)|benzene + 382 1 1 0.15000 4.709074 -4.708832 10.227451 # buck6d->(c3_c2h1@ph)|benzene + 383 1 2 -0.12000 3.557154 -5.274516 9.663398 # buck6d->(c3_c2h1@ph)|benzene + 384 1 1 0.15000 2.992933 -4.709046 8.511459 # buck6d->(c3_c2h1@ph)|benzene + 385 1 2 -0.12000 3.557040 -3.557138 7.945853 # buck6d->(c3_c2h1@ph)|benzene + 386 1 3 0.12000 6.170521 -3.110156 10.109929 # buck6d->(h1_c1@ph)|benzene + 387 1 3 0.12000 3.110442 -6.170369 10.110252 # buck6d->(h1_c1@ph)|benzene + 388 1 3 0.12000 3.110320 -3.110521 7.049872 # buck6d->(h1_c1@ph)|benzene + 389 1 4 1.06000 -5.721514 5.721203 -0.000136 # buck6d->(cu5_cu1o4@cu2)|CuPW + 390 1 4 1.06000 -7.498914 7.499138 -0.000087 # buck6d->(cu5_cu1o4@cu2)|CuPW + 391 1 5 -0.65000 -6.439861 8.378982 1.387531 # buck6d->(o2_c1cu1@co2)|CuPW + 392 1 6 0.62000 -5.372746 7.846892 1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 393 1 5 -0.65000 -4.840981 6.779463 1.387834 # buck6d->(o2_c1cu1@co2)|CuPW + 394 1 5 -0.65000 -6.440386 8.379527 -1.387728 # buck6d->(o2_c1cu1@co2)|CuPW + 395 1 6 0.62000 -5.373303 7.847372 -1.829536 # buck6d->(c3_c1o2@co2)|CuPW + 396 1 5 -0.65000 -4.841590 6.779905 -1.388084 # buck6d->(o2_c1cu1@co2)|CuPW + 397 1 5 -0.65000 -8.379308 6.440683 1.387776 # buck6d->(o2_c1cu1@co2)|CuPW + 398 1 6 0.62000 -7.847549 5.373250 1.829282 # buck6d->(c3_c1o2@co2)|CuPW + 399 1 5 -0.65000 -6.780459 4.841131 1.387452 # buck6d->(o2_c1cu1@co2)|CuPW + 400 1 5 -0.65000 -8.379017 6.440635 -1.388074 # buck6d->(o2_c1cu1@co2)|CuPW + 401 1 6 0.62000 -7.847280 5.373165 -1.829540 # buck6d->(c3_c1o2@co2)|CuPW + 402 1 5 -0.65000 -6.780193 4.841036 -1.387769 # buck6d->(o2_c1cu1@co2)|CuPW + 403 1 4 1.06000 7.499192 5.721480 13.220423 # buck6d->(cu5_cu1o4@cu2)|CuPW + 404 1 4 1.06000 5.721037 7.498670 -13.220306 # buck6d->(cu5_cu1o4@cu2)|CuPW + 405 1 5 -0.65000 4.840494 6.440026 11.833091 # buck6d->(o2_c1cu1@co2)|CuPW + 406 1 6 0.62000 5.372850 5.373077 11.391171 # buck6d->(c3_c1o2@co2)|CuPW + 407 1 5 -0.65000 6.440405 4.841512 11.832556 # buck6d->(o2_c1cu1@co2)|CuPW + 408 1 5 -0.65000 4.841373 6.439463 -11.832893 # buck6d->(o2_c1cu1@co2)|CuPW + 409 1 6 0.62000 5.373628 5.372448 -11.391076 # buck6d->(c3_c1o2@co2)|CuPW + 410 1 5 -0.65000 6.441132 4.840775 -11.832494 # buck6d->(o2_c1cu1@co2)|CuPW + 411 1 5 -0.65000 6.779525 8.378728 11.832372 # buck6d->(o2_c1cu1@co2)|CuPW + 412 1 6 0.62000 7.847104 7.847192 11.390964 # buck6d->(c3_c1o2@co2)|CuPW + 413 1 5 -0.65000 8.379390 6.780194 11.832833 # buck6d->(o2_c1cu1@co2)|CuPW + 414 1 5 -0.65000 6.779236 8.379127 -11.832228 # buck6d->(o2_c1cu1@co2)|CuPW + 415 1 6 0.62000 7.846796 7.847532 -11.390822 # buck6d->(c3_c1o2@co2)|CuPW + 416 1 5 -0.65000 8.379012 6.780505 -11.832691 # buck6d->(o2_c1cu1@co2)|CuPW + 417 1 4 1.06000 5.721629 -5.721062 0.000180 # buck6d->(cu5_cu1o4@cu2)|CuPW + 418 1 4 1.06000 7.498938 -7.499088 0.000113 # buck6d->(cu5_cu1o4@cu2)|CuPW + 419 1 5 -0.65000 6.440437 -8.379354 1.387863 # buck6d->(o2_c1cu1@co2)|CuPW + 420 1 6 0.62000 5.373345 -7.847165 1.829657 # buck6d->(c3_c1o2@co2)|CuPW + 421 1 5 -0.65000 4.841735 -6.779644 1.388239 # buck6d->(o2_c1cu1@co2)|CuPW + 422 1 5 -0.65000 6.439901 -8.379075 -1.387532 # buck6d->(o2_c1cu1@co2)|CuPW + 423 1 6 0.62000 5.372808 -7.846935 -1.829371 # buck6d->(c3_c1o2@co2)|CuPW + 424 1 5 -0.65000 4.841162 -6.779443 -1.387859 # buck6d->(o2_c1cu1@co2)|CuPW + 425 1 5 -0.65000 8.379182 -6.440576 1.387981 # buck6d->(o2_c1cu1@co2)|CuPW + 426 1 6 0.62000 7.847505 -5.373107 1.829449 # buck6d->(c3_c1o2@co2)|CuPW + 427 1 5 -0.65000 6.780434 -4.840886 1.387680 # buck6d->(o2_c1cu1@co2)|CuPW + 428 1 5 -0.65000 8.379239 -6.440518 -1.387662 # buck6d->(o2_c1cu1@co2)|CuPW + 429 1 6 0.62000 7.847566 -5.373053 -1.829119 # buck6d->(c3_c1o2@co2)|CuPW + 430 1 5 -0.65000 6.780517 -4.840822 -1.387267 # buck6d->(o2_c1cu1@co2)|CuPW + 431 1 4 1.06000 -5.721481 -7.499133 -13.220518 # buck6d->(cu5_cu1o4@cu2)|CuPW + 432 1 4 1.06000 -7.498886 -5.721212 13.220327 # buck6d->(cu5_cu1o4@cu2)|CuPW + 433 1 5 -0.65000 -6.439843 -4.841307 -11.832829 # buck6d->(o2_c1cu1@co2)|CuPW + 434 1 6 0.62000 -5.372675 -5.373411 -11.391061 # buck6d->(c3_c1o2@co2)|CuPW + 435 1 5 -0.65000 -4.840940 -6.440799 -11.832612 # buck6d->(o2_c1cu1@co2)|CuPW + 436 1 5 -0.65000 -6.440426 -4.840729 11.832648 # buck6d->(o2_c1cu1@co2)|CuPW + 437 1 6 0.62000 -5.373254 -5.372925 11.390891 # buck6d->(c3_c1o2@co2)|CuPW + 438 1 5 -0.65000 -4.841595 -6.440313 11.832402 # buck6d->(o2_c1cu1@co2)|CuPW + 439 1 5 -0.65000 -8.379253 -6.779733 -11.832607 # buck6d->(o2_c1cu1@co2)|CuPW + 440 1 6 0.62000 -7.847514 -7.847150 -11.391064 # buck6d->(c3_c1o2@co2)|CuPW + 441 1 5 -0.65000 -6.780381 -8.379252 -11.832864 # buck6d->(o2_c1cu1@co2)|CuPW + 442 1 5 -0.65000 -8.378933 -6.779810 11.832354 # buck6d->(o2_c1cu1@co2)|CuPW + 443 1 6 0.62000 -7.847208 -7.847261 11.390834 # buck6d->(c3_c1o2@co2)|CuPW + 444 1 5 -0.65000 -6.780081 -8.379371 11.832560 # buck6d->(o2_c1cu1@co2)|CuPW + 445 1 1 0.15000 -10.227503 8.511331 -8.511515 # buck6d->(c3_c2h1@ph)|benzene + 446 1 2 -0.12000 -9.663471 9.663281 -7.945823 # buck6d->(c3_c2h1@ph)|benzene + 447 1 1 0.15000 -8.511527 10.227561 -8.511273 # buck6d->(c3_c2h1@ph)|benzene + 448 1 2 -0.12000 -7.945893 9.663485 -9.663176 # buck6d->(c3_c2h1@ph)|benzene + 449 1 1 0.15000 -8.511335 8.511544 -10.227437 # buck6d->(c3_c2h1@ph)|benzene + 450 1 2 -0.12000 -9.663267 7.945873 -9.663410 # buck6d->(c3_c2h1@ph)|benzene + 451 1 3 0.12000 -10.110353 10.109983 -7.049983 # buck6d->(h1_c1@ph)|benzene + 452 1 3 0.12000 -7.050025 10.110354 -10.109875 # buck6d->(h1_c1@ph)|benzene + 453 1 3 0.12000 -10.109984 7.050043 -10.110331 # buck6d->(h1_c1@ph)|benzene + 454 1 1 0.15000 -8.511137 -4.708656 2.992972 # buck6d->(c3_c2h1@ph)|benzene + 455 1 2 -0.12000 -9.663076 -5.274450 3.556858 # buck6d->(c3_c2h1@ph)|benzene + 456 1 1 0.15000 -10.227483 -4.709149 4.708774 # buck6d->(c3_c2h1@ph)|benzene + 457 1 2 -0.12000 -9.663548 -3.557234 5.274594 # buck6d->(c3_c2h1@ph)|benzene + 458 1 1 0.15000 -8.511671 -2.992819 4.709247 # buck6d->(c3_c2h1@ph)|benzene + 459 1 2 -0.12000 -7.945812 -3.556742 3.557346 # buck6d->(c3_c2h1@ph)|benzene + 460 1 3 0.12000 -10.109672 -6.170289 3.109845 # buck6d->(h1_c1@ph)|benzene + 461 1 3 0.12000 -10.110479 -3.110700 6.170510 # buck6d->(h1_c1@ph)|benzene + 462 1 3 0.12000 -7.049927 -3.109766 3.110806 # buck6d->(h1_c1@ph)|benzene + 463 1 1 0.15000 4.708798 8.511155 2.992854 # buck6d->(c3_c2h1@ph)|benzene + 464 1 2 -0.12000 3.556867 7.945676 3.557062 # buck6d->(c3_c2h1@ph)|benzene + 465 1 1 0.15000 2.992773 8.511412 4.708931 # buck6d->(c3_c2h1@ph)|benzene + 466 1 2 -0.12000 3.556995 9.663287 5.274489 # buck6d->(c3_c2h1@ph)|benzene + 467 1 1 0.15000 4.708997 10.227321 4.708944 # buck6d->(c3_c2h1@ph)|benzene + 468 1 2 -0.12000 5.274382 9.663112 3.556953 # buck6d->(c3_c2h1@ph)|benzene + 469 1 3 0.12000 3.110053 7.049770 3.110391 # buck6d->(h1_c1@ph)|benzene + 470 1 3 0.12000 3.110176 10.110166 6.170281 # buck6d->(h1_c1@ph)|benzene + 471 1 3 0.12000 6.170147 10.109901 3.109987 # buck6d->(h1_c1@ph)|benzene + 472 1 1 0.15000 4.709029 -2.992893 -8.511585 # buck6d->(c3_c2h1@ph)|benzene + 473 1 2 -0.12000 5.274703 -3.557035 -9.663444 # buck6d->(c3_c2h1@ph)|benzene + 474 1 1 0.15000 4.709105 -4.708875 -10.227633 # buck6d->(c3_c2h1@ph)|benzene + 475 1 2 -0.12000 3.557209 -5.274508 -9.663436 # buck6d->(c3_c2h1@ph)|benzene + 476 1 1 0.15000 2.993037 -4.709024 -8.511464 # buck6d->(c3_c2h1@ph)|benzene + 477 1 2 -0.12000 3.557149 -3.557068 -7.945966 # buck6d->(c3_c2h1@ph)|benzene + 478 1 3 0.12000 6.170693 -3.110358 -10.110101 # buck6d->(h1_c1@ph)|benzene + 479 1 3 0.12000 3.110500 -6.170392 -10.110228 # buck6d->(h1_c1@ph)|benzene + 480 1 3 0.12000 3.110370 -3.110237 -7.050128 # buck6d->(h1_c1@ph)|benzene + 481 1 1 0.15000 8.511679 -10.227580 8.511305 # buck6d->(c3_c2h1@ph)|benzene + 482 1 2 -0.12000 9.663502 -9.663155 7.945863 # buck6d->(c3_c2h1@ph)|benzene + 483 1 1 0.15000 10.227484 -8.511244 8.511629 # buck6d->(c3_c2h1@ph)|benzene + 484 1 2 -0.12000 9.663120 -7.945893 9.663552 # buck6d->(c3_c2h1@ph)|benzene + 485 1 1 0.15000 8.511133 -8.511584 10.227426 # buck6d->(c3_c2h1@ph)|benzene + 486 1 2 -0.12000 7.945810 -9.663557 9.663154 # buck6d->(c3_c2h1@ph)|benzene + 487 1 3 0.12000 10.110339 -10.109672 7.049889 # buck6d->(h1_c1@ph)|benzene + 488 1 3 0.12000 10.109816 -7.050112 10.110583 # buck6d->(h1_c1@ph)|benzene + 489 1 3 0.12000 7.049929 -10.110490 10.109737 # buck6d->(h1_c1@ph)|benzene + 490 1 1 0.15000 -4.709023 -8.511450 -2.992905 # buck6d->(c3_c2h1@ph)|benzene + 491 1 2 -0.12000 -5.274614 -9.663359 -3.557037 # buck6d->(c3_c2h1@ph)|benzene + 492 1 1 0.15000 -4.709029 -10.227503 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 493 1 2 -0.12000 -3.557127 -9.663456 -5.274583 # buck6d->(c3_c2h1@ph)|benzene + 494 1 1 0.15000 -2.992894 -8.511596 -4.709006 # buck6d->(c3_c2h1@ph)|benzene + 495 1 2 -0.12000 -3.557102 -7.945954 -3.557130 # buck6d->(c3_c2h1@ph)|benzene + 496 1 3 0.12000 -6.170479 -10.110118 -3.110248 # buck6d->(h1_c1@ph)|benzene + 497 1 3 0.12000 -3.110423 -10.110257 -6.170486 # buck6d->(h1_c1@ph)|benzene + 498 1 3 0.12000 -3.110358 -7.050008 -3.110481 # buck6d->(h1_c1@ph)|benzene + 499 1 1 0.15000 8.511258 4.708780 -2.992828 # buck6d->(c3_c2h1@ph)|benzene + 500 1 2 -0.12000 7.945892 3.556890 -3.557243 # buck6d->(c3_c2h1@ph)|benzene + 501 1 1 0.15000 8.511611 2.992972 -4.709205 # buck6d->(c3_c2h1@ph)|benzene + 502 1 2 -0.12000 9.663599 3.557404 -5.274419 # buck6d->(c3_c2h1@ph)|benzene + 503 1 1 0.15000 10.227505 4.709346 -4.708605 # buck6d->(c3_c2h1@ph)|benzene + 504 1 2 -0.12000 9.663136 5.274681 -3.556702 # buck6d->(c3_c2h1@ph)|benzene + 505 1 3 0.12000 7.050026 3.109925 -3.110642 # buck6d->(h1_c1@ph)|benzene + 506 1 3 0.12000 10.110685 3.110798 -6.170207 # buck6d->(h1_c1@ph)|benzene + 507 1 3 0.12000 10.109649 6.170567 -3.109688 # buck6d->(h1_c1@ph)|benzene + 508 1 1 0.15000 -2.992911 4.708913 8.511240 # buck6d->(c3_c2h1@ph)|benzene + 509 1 2 -0.12000 -3.556887 5.274570 9.663205 # buck6d->(c3_c2h1@ph)|benzene + 510 1 1 0.15000 -4.708782 4.709099 10.227544 # buck6d->(c3_c2h1@ph)|benzene + 511 1 2 -0.12000 -5.274472 3.557208 9.663457 # buck6d->(c3_c2h1@ph)|benzene + 512 1 1 0.15000 -4.709077 2.992940 8.511525 # buck6d->(c3_c2h1@ph)|benzene + 513 1 2 -0.12000 -3.557111 3.556937 7.945847 # buck6d->(c3_c2h1@ph)|benzene + 514 1 3 0.12000 -3.109988 6.170416 10.109898 # buck6d->(h1_c1@ph)|benzene + 515 1 3 0.12000 -6.170356 3.110557 10.110346 # buck6d->(h1_c1@ph)|benzene + 516 1 3 0.12000 -3.110329 3.109915 7.050112 # buck6d->(h1_c1@ph)|benzene + 517 1 1 0.15000 8.511448 -8.511329 -10.227492 # buck6d->(c3_c2h1@ph)|benzene + 518 1 2 -0.12000 9.663386 -7.945898 -9.663234 # buck6d->(c3_c2h1@ph)|benzene + 519 1 1 0.15000 10.227507 -8.511542 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 520 1 2 -0.12000 9.663309 -9.663427 -7.945774 # buck6d->(c3_c2h1@ph)|benzene + 521 1 1 0.15000 8.511470 -10.227501 -8.511487 # buck6d->(c3_c2h1@ph)|benzene + 522 1 2 -0.12000 7.945881 -9.663279 -9.663377 # buck6d->(c3_c2h1@ph)|benzene + 523 1 3 0.12000 10.110223 -7.050007 -10.109909 # buck6d->(h1_c1@ph)|benzene + 524 1 3 0.12000 10.109967 -10.110199 -7.049837 # buck6d->(h1_c1@ph)|benzene + 525 1 3 0.12000 7.049998 -10.110001 -10.110164 # buck6d->(h1_c1@ph)|benzene + 526 1 1 0.15000 -2.992912 -8.511380 4.708857 # buck6d->(c3_c2h1@ph)|benzene + 527 1 2 -0.12000 -3.556975 -9.663276 5.274577 # buck6d->(c3_c2h1@ph)|benzene + 528 1 1 0.15000 -4.708863 -10.227580 4.709107 # buck6d->(c3_c2h1@ph)|benzene + 529 1 2 -0.12000 -5.274601 -9.663549 3.557218 # buck6d->(c3_c2h1@ph)|benzene + 530 1 1 0.15000 -4.709178 -8.511611 2.992973 # buck6d->(c3_c2h1@ph)|benzene + 531 1 2 -0.12000 -3.557220 -7.945949 3.556960 # buck6d->(c3_c2h1@ph)|benzene + 532 1 3 0.12000 -3.110165 -10.109862 6.170526 # buck6d->(h1_c1@ph)|benzene + 533 1 3 0.12000 -6.170449 -10.110475 3.110554 # buck6d->(h1_c1@ph)|benzene + 534 1 3 0.12000 -3.110519 -7.050112 3.110049 # buck6d->(h1_c1@ph)|benzene + 535 1 1 0.15000 10.227608 4.708889 4.709090 # buck6d->(c3_c2h1@ph)|benzene + 536 1 2 -0.12000 9.663249 3.556998 5.274500 # buck6d->(c3_c2h1@ph)|benzene + 537 1 1 0.15000 8.511239 2.993082 4.708831 # buck6d->(c3_c2h1@ph)|benzene + 538 1 2 -0.12000 7.946003 3.557382 3.556831 # buck6d->(c3_c2h1@ph)|benzene + 539 1 1 0.15000 8.511804 4.709277 2.992826 # buck6d->(c3_c2h1@ph)|benzene + 540 1 2 -0.12000 9.663650 5.274722 3.557217 # buck6d->(c3_c2h1@ph)|benzene + 541 1 3 0.12000 10.109958 3.110026 6.170297 # buck6d->(h1_c1@ph)|benzene + 542 1 3 0.12000 7.050200 3.110743 3.109790 # buck6d->(h1_c1@ph)|benzene + 543 1 3 0.12000 10.110488 6.170709 3.110720 # buck6d->(h1_c1@ph)|benzene + 544 1 1 0.15000 -4.708901 4.708949 -10.227450 # buck6d->(c3_c2h1@ph)|benzene + 545 1 2 -0.12000 -3.556979 5.274522 -9.663292 # buck6d->(c3_c2h1@ph)|benzene + 546 1 1 0.15000 -2.992919 4.709034 -8.511308 # buck6d->(c3_c2h1@ph)|benzene + 547 1 2 -0.12000 -3.557045 3.557023 -7.945834 # buck6d->(c3_c2h1@ph)|benzene + 548 1 1 0.15000 -4.708978 2.992831 -8.511424 # buck6d->(c3_c2h1@ph)|benzene + 549 1 2 -0.12000 -5.274494 3.557022 -9.663325 # buck6d->(c3_c2h1@ph)|benzene + 550 1 3 0.12000 -3.110088 6.170273 -10.110190 # buck6d->(h1_c1@ph)|benzene + 551 1 3 0.12000 -3.110234 3.110172 -7.050031 # buck6d->(h1_c1@ph)|benzene + 552 1 3 0.12000 -6.170354 3.110243 -10.110132 # buck6d->(h1_c1@ph)|benzene + 553 1 1 0.15000 -8.511582 -8.511282 -10.227503 # buck6d->(c3_c2h1@ph)|benzene + 554 1 2 -0.12000 -7.945951 -9.663204 -9.663400 # buck6d->(c3_c2h1@ph)|benzene + 555 1 1 0.15000 -8.511367 -10.227417 -8.511453 # buck6d->(c3_c2h1@ph)|benzene + 556 1 2 -0.12000 -9.663341 -9.663429 -7.945813 # buck6d->(c3_c2h1@ph)|benzene + 557 1 1 0.15000 -10.227575 -8.511535 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 558 1 2 -0.12000 -9.663487 -7.945814 -9.663204 # buck6d->(c3_c2h1@ph)|benzene + 559 1 3 0.12000 -7.050112 -10.109934 -10.110289 # buck6d->(h1_c1@ph)|benzene + 560 1 3 0.12000 -10.110082 -10.110336 -7.049997 # buck6d->(h1_c1@ph)|benzene + 561 1 3 0.12000 -10.110290 -7.049881 -10.109826 # buck6d->(h1_c1@ph)|benzene + 562 1 1 0.15000 -8.511552 4.709117 2.992867 # buck6d->(c3_c2h1@ph)|benzene + 563 1 2 -0.12000 -9.663456 5.274515 3.557199 # buck6d->(c3_c2h1@ph)|benzene + 564 1 1 0.15000 -10.227472 4.708760 4.709113 # buck6d->(c3_c2h1@ph)|benzene + 565 1 2 -0.12000 -9.663159 3.556876 5.274549 # buck6d->(c3_c2h1@ph)|benzene + 566 1 1 0.15000 -8.511271 2.992898 4.708810 # buck6d->(c3_c2h1@ph)|benzene + 567 1 2 -0.12000 -7.945824 3.557215 3.556894 # buck6d->(c3_c2h1@ph)|benzene + 568 1 3 0.12000 -10.110344 6.170412 3.110599 # buck6d->(h1_c1@ph)|benzene + 569 1 3 0.12000 -10.109768 3.109969 6.170443 # buck6d->(h1_c1@ph)|benzene + 570 1 3 0.12000 -7.049905 3.110624 3.110041 # buck6d->(h1_c1@ph)|benzene + 571 1 1 0.15000 2.992821 -8.511249 4.708791 # buck6d->(c3_c2h1@ph)|benzene + 572 1 2 -0.12000 3.557063 -7.945779 3.556914 # buck6d->(c3_c2h1@ph)|benzene + 573 1 1 0.15000 4.709026 -8.511430 2.992956 # buck6d->(c3_c2h1@ph)|benzene + 574 1 2 -0.12000 5.274426 -9.663408 3.557214 # buck6d->(c3_c2h1@ph)|benzene + 575 1 1 0.15000 4.708832 -10.227459 4.709167 # buck6d->(c3_c2h1@ph)|benzene + 576 1 2 -0.12000 3.556850 -9.663183 5.274534 # buck6d->(c3_c2h1@ph)|benzene + 577 1 3 0.12000 3.110318 -7.049975 3.109954 # buck6d->(h1_c1@ph)|benzene + 578 1 3 0.12000 6.170202 -10.110358 3.110429 # buck6d->(h1_c1@ph)|benzene + 579 1 3 0.12000 3.109890 -10.109872 6.170342 # buck6d->(h1_c1@ph)|benzene + 580 1 1 0.15000 4.709421 4.708545 -10.227566 # buck6d->(c3_c2h1@ph)|benzene + 581 1 2 -0.12000 3.557498 5.274423 -9.663687 # buck6d->(c3_c2h1@ph)|benzene + 582 1 1 0.15000 2.993081 4.709264 -8.511704 # buck6d->(c3_c2h1@ph)|benzene + 583 1 2 -0.12000 3.556971 3.557262 -7.945974 # buck6d->(c3_c2h1@ph)|benzene + 584 1 1 0.15000 4.708834 2.992776 -8.511350 # buck6d->(c3_c2h1@ph)|benzene + 585 1 2 -0.12000 5.274785 3.556684 -9.663172 # buck6d->(c3_c2h1@ph)|benzene + 586 1 3 0.12000 3.110945 6.170220 -10.110820 # buck6d->(h1_c1@ph)|benzene + 587 1 3 0.12000 3.110012 3.110676 -7.050112 # buck6d->(h1_c1@ph)|benzene + 588 1 3 0.12000 6.170787 3.109798 -10.109598 # buck6d->(h1_c1@ph)|benzene + 589 1 1 0.15000 -8.511446 -8.511431 10.227428 # buck6d->(c3_c2h1@ph)|benzene + 590 1 2 -0.12000 -7.945961 -9.663387 9.663227 # buck6d->(c3_c2h1@ph)|benzene + 591 1 1 0.15000 -8.511558 -10.227488 8.511293 # buck6d->(c3_c2h1@ph)|benzene + 592 1 2 -0.12000 -9.663484 -9.663246 7.945824 # buck6d->(c3_c2h1@ph)|benzene + 593 1 1 0.15000 -10.227567 -8.511318 8.511466 # buck6d->(c3_c2h1@ph)|benzene + 594 1 2 -0.12000 -9.663367 -7.945805 9.663378 # buck6d->(c3_c2h1@ph)|benzene + 595 1 3 0.12000 -7.050151 -10.110286 10.109983 # buck6d->(h1_c1@ph)|benzene + 596 1 3 0.12000 -10.110344 -10.109936 7.049952 # buck6d->(h1_c1@ph)|benzene + 597 1 3 0.12000 -10.110136 -7.049977 10.110250 # buck6d->(h1_c1@ph)|benzene + 598 1 1 0.15000 -10.227461 4.708876 -4.709049 # buck6d->(c3_c2h1@ph)|benzene + 599 1 2 -0.12000 -9.663222 3.556970 -5.274564 # buck6d->(c3_c2h1@ph)|benzene + 600 1 1 0.15000 -8.511366 2.992789 -4.708915 # buck6d->(c3_c2h1@ph)|benzene + 601 1 2 -0.12000 -7.945800 3.557031 -3.557029 # buck6d->(c3_c2h1@ph)|benzene + 602 1 1 0.15000 -8.511428 4.708966 -2.992963 # buck6d->(c3_c2h1@ph)|benzene + 603 1 2 -0.12000 -9.663360 5.274470 -3.557110 # buck6d->(c3_c2h1@ph)|benzene + 604 1 3 0.12000 -10.109855 3.110235 -6.170533 # buck6d->(h1_c1@ph)|benzene + 605 1 3 0.12000 -7.049905 3.110310 -3.110259 # buck6d->(h1_c1@ph)|benzene + 606 1 3 0.12000 -10.110239 6.170270 -3.110307 # buck6d->(h1_c1@ph)|benzene + 607 1 1 0.15000 4.708720 -8.511190 -2.992896 # buck6d->(c3_c2h1@ph)|benzene + 608 1 2 -0.12000 5.274366 -9.663136 -3.556992 # buck6d->(c3_c2h1@ph)|benzene + 609 1 1 0.15000 4.709030 -10.227389 -4.709003 # buck6d->(c3_c2h1@ph)|benzene + 610 1 2 -0.12000 3.557043 -9.663451 -5.274617 # buck6d->(c3_c2h1@ph)|benzene + 611 1 1 0.15000 2.992800 -8.511566 -4.709105 # buck6d->(c3_c2h1@ph)|benzene + 612 1 2 -0.12000 3.556811 -7.945789 -3.557218 # buck6d->(c3_c2h1@ph)|benzene + 613 1 3 0.12000 6.170145 -10.109882 -3.110023 # buck6d->(h1_c1@ph)|benzene + 614 1 3 0.12000 3.110259 -10.110395 -6.170399 # buck6d->(h1_c1@ph)|benzene + 615 1 3 0.12000 3.109923 -7.049884 -3.110617 # buck6d->(h1_c1@ph)|benzene + 616 1 1 0.15000 2.992974 4.708806 8.511215 # buck6d->(c3_c2h1@ph)|benzene + 617 1 2 -0.12000 3.557316 3.556866 7.945895 # buck6d->(c3_c2h1@ph)|benzene + 618 1 1 0.15000 4.709193 2.992885 8.511718 # buck6d->(c3_c2h1@ph)|benzene + 619 1 2 -0.12000 5.274668 3.557179 9.663585 # buck6d->(c3_c2h1@ph)|benzene + 620 1 1 0.15000 4.708875 4.709040 10.227563 # buck6d->(c3_c2h1@ph)|benzene + 621 1 2 -0.12000 3.556982 5.274471 9.663177 # buck6d->(c3_c2h1@ph)|benzene + 622 1 3 0.12000 3.110737 3.109918 7.050015 # buck6d->(h1_c1@ph)|benzene + 623 1 3 0.12000 6.170608 3.110615 10.110446 # buck6d->(h1_c1@ph)|benzene + 624 1 3 0.12000 3.110106 6.170366 10.109792 # buck6d->(h1_c1@ph)|benzene + +Bonds + + 1 1 1 2 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 1 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 3 2 1 240 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 4 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 5 3 2 7 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 6 1 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 7 2 3 351 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 8 1 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 9 3 4 8 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 10 1 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 11 2 5 412 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 12 3 6 9 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 13 4 10 11 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 14 5 10 14 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 15 5 10 17 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 16 5 10 20 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 17 5 10 23 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 18 5 11 12 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 19 5 11 15 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 5 11 18 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 5 11 21 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 6 12 13 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 23 6 13 14 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 24 2 13 380 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 25 6 15 16 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 26 6 16 17 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 27 2 16 618 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 28 6 18 19 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 29 6 19 20 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 30 2 19 230 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 31 6 21 22 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 32 6 22 23 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 33 2 22 537 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 34 1 24 25 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 35 1 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 36 2 24 217 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 37 1 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 38 3 25 30 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 39 1 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 40 2 26 323 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 41 1 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 42 3 27 31 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 43 1 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 44 2 28 429 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 45 3 29 32 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 46 4 33 34 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 47 5 33 37 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 5 33 40 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 5 33 43 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 5 33 46 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 5 34 35 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 5 34 38 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 5 34 41 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 54 5 34 44 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 55 6 35 36 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 56 6 36 37 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 2 36 521 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 58 6 38 39 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 59 6 39 40 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 60 2 39 207 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 61 6 41 42 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 62 6 42 43 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 63 2 42 609 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 64 6 44 45 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 65 6 45 46 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 66 2 45 373 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 67 1 47 48 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 68 1 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 69 2 47 306 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 70 1 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 71 3 48 53 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 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589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 759 1 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 760 3 590 595 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 761 1 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 762 1 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 763 3 592 596 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 764 1 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 765 3 594 597 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 766 1 598 599 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 767 1 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 768 1 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 769 3 599 604 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 770 1 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 771 1 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 772 3 601 605 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 773 1 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 774 3 603 606 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 775 1 607 608 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 776 1 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 777 1 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 778 3 608 613 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 779 1 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 780 1 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 781 3 610 614 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 782 1 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 783 3 612 615 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 784 1 616 617 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 785 1 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 786 1 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 787 3 617 622 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 788 1 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 789 1 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 790 3 619 623 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 791 1 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 792 3 621 624 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + +Angles + + 1 1 2 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 2 2 240 1 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 3 2 240 1 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 4 1 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 5 3 1 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 6 3 3 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 7 1 2 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 8 2 351 3 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 9 2 351 3 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 1 3 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 11 3 3 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 12 3 5 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 13 1 4 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 14 2 412 5 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 15 2 412 5 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 16 1 1 6 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 17 3 1 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 18 3 5 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 19 4 11 10 14 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 4 11 10 17 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 4 11 10 20 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 4 11 10 23 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 23 5 14 10 17 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 24 5 14 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 25 5 14 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 26 5 17 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 27 5 17 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 28 5 20 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 29 4 10 11 12 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 30 4 10 11 15 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 31 4 10 11 18 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 32 4 10 11 21 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 33 5 12 11 15 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 34 5 12 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 35 5 12 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 36 5 15 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 37 5 15 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 5 18 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 13 12 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 40 7 12 13 14 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 41 8 380 13 12 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 42 8 380 13 14 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 43 6 13 14 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 44 6 16 15 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 45 7 15 16 17 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 46 8 618 16 15 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 47 8 618 16 17 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 48 6 16 17 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 49 6 19 18 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 50 7 18 19 20 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 51 8 230 19 18 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 52 8 230 19 20 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 53 6 19 20 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 54 6 22 21 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 55 7 21 22 23 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 56 8 537 22 21 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 8 537 22 23 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 58 6 22 23 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 59 1 25 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 60 2 217 24 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 61 2 217 24 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 62 1 24 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 63 3 24 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 64 3 26 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 65 1 25 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 66 2 323 26 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 67 2 323 26 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 68 1 26 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 69 3 26 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 70 3 28 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 71 1 27 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 72 2 429 28 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 73 2 429 28 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 74 1 24 29 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 75 3 24 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 76 3 28 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 77 4 34 33 37 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 78 4 34 33 40 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 79 4 34 33 43 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 80 4 34 33 46 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 81 5 37 33 40 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 82 5 37 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 83 5 37 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 84 5 40 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 85 5 40 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 86 5 43 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 87 4 33 34 35 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 88 4 33 34 38 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 89 4 33 34 41 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 90 4 33 34 44 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 91 5 35 34 38 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 92 5 35 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 93 5 35 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 94 5 38 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 95 5 38 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 96 5 41 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 97 6 36 35 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 98 7 35 36 37 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 99 8 521 36 35 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 100 8 521 36 37 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 101 6 36 37 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 6 39 38 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 7 38 39 40 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 104 8 207 39 38 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 105 8 207 39 40 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 106 6 39 40 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 107 6 42 41 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 108 7 41 42 43 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 109 8 609 42 41 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 110 8 609 42 43 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 111 6 42 43 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 6 45 44 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 7 44 45 46 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 114 8 373 45 44 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 115 8 373 45 46 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 116 6 45 46 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 117 1 48 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 118 2 306 47 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 119 2 306 47 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 120 1 47 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 121 3 47 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 122 3 49 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 123 1 48 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 124 2 286 49 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 125 2 286 49 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 126 1 49 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 127 3 49 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 128 3 51 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 129 1 50 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 130 2 395 51 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 131 2 395 51 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 132 1 47 52 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 133 3 47 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 134 3 51 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 135 4 57 56 60 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 136 4 57 56 63 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 137 4 57 56 66 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 138 4 57 56 69 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 139 5 60 56 63 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 140 5 60 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 141 5 60 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 142 5 63 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 143 5 63 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 144 5 66 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 145 4 56 57 58 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 146 4 56 57 61 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 147 4 56 57 64 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 148 4 56 57 67 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 149 5 58 57 61 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 150 5 58 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 151 5 58 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 152 5 61 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 153 5 61 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 154 5 64 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 155 6 59 58 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 156 7 58 59 60 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 157 8 274 59 58 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 158 8 274 59 60 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 159 6 59 60 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 160 6 62 61 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 161 7 61 62 63 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 162 8 548 62 61 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 163 8 548 62 63 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 164 6 62 63 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 165 6 65 64 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 166 7 64 65 66 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 167 8 364 65 64 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 168 8 364 65 66 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 169 6 65 66 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 170 6 68 67 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 171 7 67 68 69 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 172 8 600 68 67 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 173 8 600 68 69 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 174 6 68 69 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 175 1 71 70 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 176 2 328 70 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 177 2 328 70 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 178 1 70 71 72 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 179 3 70 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 180 3 72 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 181 1 71 72 73 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 182 2 269 72 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 183 2 269 72 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 184 1 72 73 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 185 3 72 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 186 3 74 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 187 1 73 74 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 188 2 437 74 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 189 2 437 74 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 190 1 70 75 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 191 3 70 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 192 3 74 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 193 4 80 79 83 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 194 4 80 79 86 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 195 4 80 79 89 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 196 4 80 79 92 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 197 5 83 79 86 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 198 5 83 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 199 5 83 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 200 5 86 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 201 5 86 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 202 5 89 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 203 4 79 80 81 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 204 4 79 80 84 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 205 4 79 80 87 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 206 4 79 80 90 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 207 5 81 80 84 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 208 5 81 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 209 5 81 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 210 5 84 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 211 5 84 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 212 5 87 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 213 6 82 81 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 214 7 81 82 83 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 215 8 255 82 81 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 216 8 255 82 83 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 217 6 82 83 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 218 6 85 84 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 219 7 84 85 86 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 220 8 528 85 84 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 221 8 528 85 86 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 222 6 85 86 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 223 6 88 87 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 224 7 87 88 89 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 225 8 357 88 87 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 226 8 357 88 89 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 227 6 88 89 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 228 6 91 90 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 229 7 90 91 92 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 230 8 591 91 90 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 231 8 591 91 92 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 232 6 91 92 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 233 4 94 93 97 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 234 4 94 93 100 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 235 4 94 93 103 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 236 4 94 93 106 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 237 5 97 93 100 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 238 5 97 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 239 5 97 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 240 5 100 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 241 5 100 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 242 5 103 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 243 4 93 94 95 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 244 4 93 94 98 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 245 4 93 94 101 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 246 4 93 94 104 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 247 5 95 94 98 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 248 5 95 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 249 5 95 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 250 5 98 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 251 5 98 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 252 5 101 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 253 6 96 95 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 254 7 95 96 97 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 255 8 499 96 95 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 256 8 499 96 97 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 257 6 96 97 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 258 6 99 98 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 259 7 98 99 100 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 260 8 539 99 98 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 261 8 539 99 100 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 262 6 99 100 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 263 6 102 101 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 264 7 101 102 103 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 265 8 375 102 101 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 266 8 375 102 103 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 267 6 102 103 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 268 6 105 104 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 269 7 104 105 106 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 270 8 463 105 104 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 271 8 463 105 106 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 272 6 105 106 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 273 4 108 107 111 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 274 4 108 107 114 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 275 4 108 107 117 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 276 4 108 107 120 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 277 5 111 107 114 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 278 5 111 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 279 5 111 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 280 5 114 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 281 5 114 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 282 5 117 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 283 4 107 108 109 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 284 4 107 108 112 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 285 4 107 108 115 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 286 4 107 108 118 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 287 5 109 108 112 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 288 5 109 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 289 5 109 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 290 5 112 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 291 5 112 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 292 5 115 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 293 6 110 109 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 294 7 109 110 111 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 295 8 508 110 109 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 296 8 508 110 111 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 297 6 110 111 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 298 6 113 112 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 299 7 112 113 114 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 300 8 616 113 112 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 301 8 616 113 114 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 302 6 113 114 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 303 6 116 115 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 304 7 115 116 117 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 305 8 251 116 115 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 306 8 251 116 117 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 307 6 116 117 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 308 6 119 118 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 309 7 118 119 120 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 310 8 465 119 118 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 311 8 465 119 120 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 312 6 119 120 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 313 4 122 121 125 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 314 4 122 121 128 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 315 4 122 121 131 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 316 4 122 121 134 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 317 5 125 121 128 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 318 5 125 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 319 5 125 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 320 5 128 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 321 5 128 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 322 5 131 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 323 4 121 122 123 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 324 4 121 122 126 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 325 4 121 122 129 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 326 4 121 122 132 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 327 5 123 122 126 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 328 5 123 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 329 5 123 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 330 5 126 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 331 5 126 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 332 5 129 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 333 6 124 123 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 334 7 123 124 125 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 335 8 510 124 123 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 336 8 510 124 125 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 337 6 124 125 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 338 6 127 126 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 339 7 126 127 128 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 340 8 544 127 126 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 341 8 544 127 128 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 342 6 127 128 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 343 6 130 129 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 344 7 129 130 131 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 345 8 355 130 129 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 346 8 355 130 131 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 347 6 130 131 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 348 6 133 132 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 349 7 132 133 134 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 350 8 449 133 132 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 351 8 449 133 134 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 352 6 133 134 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 353 4 136 135 139 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 354 4 136 135 142 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 355 4 136 135 145 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 356 4 136 135 148 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 357 5 139 135 142 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 358 5 139 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 359 5 139 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 360 5 142 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 361 5 142 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 362 5 145 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 363 4 135 136 137 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 364 4 135 136 140 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 365 4 135 136 143 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 366 4 135 136 146 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 367 5 137 136 140 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 368 5 137 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 369 5 137 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 370 5 140 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 371 5 140 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 372 5 143 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 373 6 138 137 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 374 7 137 138 139 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 375 8 456 138 137 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 376 8 456 138 139 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 377 6 138 139 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 378 6 141 140 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 379 7 140 141 142 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 380 8 228 141 140 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 381 8 228 141 142 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 382 6 141 142 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 383 6 144 143 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 384 7 143 144 145 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 385 8 593 144 143 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 386 8 593 144 145 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 387 6 144 145 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 388 6 147 146 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 389 7 146 147 148 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 390 8 483 147 146 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 391 8 483 147 148 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 392 6 147 148 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 393 4 150 149 153 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 394 4 150 149 156 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 395 4 150 149 159 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 396 4 150 149 162 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 397 5 153 149 156 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 398 5 153 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 399 5 153 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 400 5 156 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 401 5 156 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 402 5 159 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 403 4 149 150 151 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 404 4 149 150 154 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 405 4 149 150 157 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 406 4 149 150 160 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 407 5 151 150 154 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 408 5 151 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 409 5 151 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 410 5 154 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 411 5 154 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 412 5 157 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 413 6 152 151 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 414 7 151 152 153 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 415 8 454 152 151 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 416 8 454 152 153 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 417 6 152 153 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 418 6 155 154 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 419 7 154 155 156 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 420 8 366 155 154 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 421 8 366 155 156 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 422 6 155 156 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 423 6 158 157 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 424 7 157 158 159 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 425 8 530 158 157 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 426 8 530 158 159 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 427 6 158 159 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 428 6 161 160 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 429 7 160 161 162 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 430 8 490 161 160 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 431 8 490 161 162 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 432 6 161 162 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 433 4 164 163 167 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 434 4 164 163 170 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 435 4 164 163 173 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 436 4 164 163 176 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 437 5 167 163 170 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 438 5 167 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 439 5 167 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 440 5 170 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 441 5 170 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 442 5 173 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 443 4 163 164 165 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 444 4 163 164 168 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 445 4 163 164 171 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 446 4 163 164 174 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 447 5 165 164 168 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 448 5 165 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 449 5 165 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 450 5 168 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 451 5 168 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 452 5 171 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 453 6 166 165 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 454 7 165 166 167 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 455 8 494 166 165 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 456 8 494 166 167 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 457 6 166 167 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 458 6 169 168 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 459 7 168 169 170 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 460 8 611 169 168 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 461 8 611 169 170 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 462 6 169 170 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 463 6 172 171 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 464 7 171 172 173 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 465 8 276 172 171 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 466 8 276 172 173 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 467 6 172 173 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 468 6 175 174 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 469 7 174 175 176 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 470 8 476 175 174 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 471 8 476 175 176 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 472 6 175 176 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 473 4 178 177 181 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 474 4 178 177 184 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 475 4 178 177 187 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 476 4 178 177 190 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 477 5 181 177 184 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 478 5 181 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 479 5 181 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 480 5 184 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 481 5 184 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 482 5 187 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 483 4 177 178 179 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 484 4 177 178 182 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 485 4 177 178 185 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 486 4 177 178 188 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 487 5 179 178 182 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 488 5 179 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 489 5 179 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 490 5 182 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 491 5 182 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 492 5 185 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 493 6 180 179 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 494 7 179 180 181 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 495 8 517 180 179 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 496 8 517 180 181 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 497 6 180 181 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 498 6 183 182 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 499 7 182 183 184 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 500 8 485 183 182 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 501 8 485 183 184 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 502 6 183 184 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 503 6 186 185 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 504 7 185 186 187 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 505 8 474 186 185 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 506 8 474 186 187 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 507 6 186 187 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 508 6 189 188 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 509 7 188 189 190 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 510 8 382 189 188 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 511 8 382 189 190 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 512 6 189 190 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 513 4 192 191 195 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 514 4 192 191 198 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 515 4 192 191 201 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 516 4 192 191 204 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 517 5 195 191 198 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 518 5 195 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 519 5 195 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 520 5 198 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 521 5 198 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 522 5 201 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 523 4 191 192 193 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 524 4 191 192 196 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 525 4 191 192 199 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 526 4 191 192 202 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 527 5 193 192 196 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 528 5 193 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 529 5 193 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 530 5 196 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 531 5 196 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 532 5 199 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 533 6 194 193 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 534 7 193 194 195 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 535 8 445 194 193 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 536 8 445 194 195 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 537 6 194 195 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 538 6 197 196 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 539 7 196 197 198 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 540 8 205 197 196 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 541 8 205 197 198 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 542 6 197 198 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 543 6 200 199 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 544 7 199 200 201 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 545 8 598 200 199 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 546 8 598 200 201 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 547 6 200 201 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 548 6 203 202 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 549 7 202 203 204 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 550 8 503 203 202 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 551 8 503 203 204 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 552 6 203 204 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 553 1 206 205 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 554 2 197 205 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 555 2 197 205 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 556 1 205 206 207 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 557 3 205 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 558 3 207 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 559 1 206 207 208 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 560 2 39 207 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 561 2 39 207 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 562 1 207 208 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 563 3 207 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 564 3 209 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 565 1 208 209 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 566 2 415 209 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 567 2 415 209 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 568 1 205 210 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 569 3 205 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 570 3 209 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 571 4 215 214 218 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 572 4 215 214 221 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 573 4 215 214 224 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 574 4 215 214 227 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 575 5 218 214 221 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 576 5 218 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 577 5 218 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 578 5 221 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 579 5 221 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 580 5 224 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 581 4 214 215 216 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 582 4 214 215 219 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 583 4 214 215 222 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 584 4 214 215 225 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 585 5 216 215 219 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 586 5 216 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 587 5 216 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 588 5 219 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 589 5 219 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 590 5 222 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 591 6 217 216 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 592 7 216 217 218 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 593 8 24 217 216 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 594 8 24 217 218 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 595 6 217 218 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 6 220 219 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 7 219 220 221 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 598 8 501 220 219 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 599 8 501 220 221 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 600 6 220 221 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 601 6 223 222 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 7 222 223 224 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 603 8 472 223 222 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 604 8 472 223 224 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 605 6 223 224 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 606 6 226 225 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 607 7 225 226 227 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 608 8 584 226 225 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 609 8 584 226 227 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 610 6 226 227 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 1 229 228 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 612 2 141 228 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 613 2 141 228 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 1 228 229 230 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 615 3 228 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 616 3 230 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 617 1 229 230 231 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 618 2 19 230 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 619 2 19 230 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 620 1 230 231 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 621 3 230 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 622 3 232 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 623 1 231 232 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 624 2 426 232 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 2 426 232 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 626 1 228 233 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 627 3 228 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 628 3 232 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 629 4 238 237 241 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 4 238 237 244 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 4 238 237 247 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 4 238 237 250 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 5 241 237 244 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 5 241 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 5 241 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 5 244 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 5 244 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 5 247 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 4 237 238 239 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 4 237 238 242 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 4 237 238 245 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 642 4 237 238 248 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 643 5 239 238 242 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 644 5 239 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 645 5 239 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 646 5 242 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 647 5 242 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 648 5 245 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 649 6 240 239 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 650 7 239 240 241 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 651 8 1 240 239 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 652 8 1 240 241 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 653 6 240 241 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 654 6 243 242 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 655 7 242 243 244 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 656 8 481 243 242 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 657 8 481 243 244 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 658 6 243 244 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 659 6 246 245 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 660 7 245 246 247 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 661 8 467 246 245 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 662 8 467 246 247 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 663 6 246 247 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 664 6 249 248 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 665 7 248 249 250 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 666 8 575 249 248 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 667 8 575 249 250 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 668 6 249 250 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 669 1 252 251 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 670 2 116 251 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 671 2 116 251 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 672 1 251 252 253 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 673 3 251 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 674 3 253 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 675 1 252 253 254 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 676 2 392 253 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 677 2 392 253 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 678 1 253 254 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 679 3 253 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 680 3 255 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 681 1 254 255 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 682 2 82 255 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 683 2 82 255 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 684 1 251 256 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 685 3 251 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 686 3 255 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 687 4 261 260 264 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 688 4 261 260 267 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 689 4 261 260 270 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 690 4 261 260 273 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 691 5 264 260 267 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 692 5 264 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 693 5 264 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 694 5 267 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 695 5 267 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 696 5 270 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 697 4 260 261 262 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 698 4 260 261 265 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 699 4 260 261 268 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 700 4 260 261 271 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 701 5 262 261 265 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 702 5 262 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 703 5 262 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 704 5 265 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 705 5 265 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 706 5 268 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 707 6 263 262 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 708 7 262 263 264 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 709 8 458 263 262 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 710 8 458 263 264 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 711 6 263 264 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 712 6 266 265 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 713 7 265 266 267 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 714 8 566 266 265 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 715 8 566 266 267 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 716 6 266 267 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 717 6 269 268 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 718 7 268 269 270 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 719 8 72 269 268 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 720 8 72 269 270 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 721 6 269 270 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 722 6 272 271 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 723 7 271 272 273 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 724 8 512 272 271 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 725 8 512 272 273 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 726 6 272 273 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 727 1 275 274 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 728 2 59 274 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 729 2 59 274 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 730 1 274 275 276 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 731 3 274 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 732 3 276 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 733 1 275 276 277 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 734 2 172 276 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 735 2 172 276 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 736 1 276 277 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 737 3 276 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 738 3 278 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 739 1 277 278 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 740 2 434 278 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 741 2 434 278 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 742 1 274 279 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 743 3 274 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 744 3 278 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 745 4 284 283 287 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 746 4 284 283 290 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 747 4 284 283 293 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 748 4 284 283 296 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 749 5 287 283 290 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 750 5 287 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 751 5 287 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 752 5 290 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 753 5 290 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 754 5 293 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 755 4 283 284 285 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 756 4 283 284 288 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 757 4 283 284 291 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 758 4 283 284 294 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 759 5 285 284 288 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 760 5 285 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 761 5 285 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 762 5 288 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 763 5 288 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 764 5 291 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 765 6 286 285 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 766 7 285 286 287 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 767 8 49 286 285 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 768 8 49 286 287 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 769 6 286 287 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 6 289 288 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 7 288 289 290 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 772 8 492 289 288 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 773 8 492 289 290 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 774 6 289 290 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 775 6 292 291 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 776 7 291 292 293 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 777 8 447 292 291 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 778 8 447 292 293 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 779 6 292 293 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 6 295 294 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 7 294 295 296 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 782 8 555 295 294 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 783 8 555 295 296 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 784 6 295 296 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 785 4 298 297 301 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 4 298 297 304 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 4 298 297 307 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 4 298 297 310 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 5 301 297 304 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 5 301 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 5 301 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 5 304 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 5 304 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 5 307 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 4 297 298 299 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 4 297 298 302 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 4 297 298 305 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 4 297 298 308 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 5 299 298 302 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 5 299 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 5 299 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 802 5 302 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 803 5 302 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 804 5 305 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 805 6 300 299 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 806 7 299 300 301 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 807 8 546 300 299 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 808 8 546 300 301 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 809 6 300 301 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 810 6 303 302 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 811 7 302 303 304 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 812 8 582 303 302 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 813 8 582 303 304 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 814 6 303 304 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 815 6 306 305 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 816 7 305 306 307 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 817 8 47 306 305 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 818 8 47 306 307 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 819 6 306 307 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 820 6 309 308 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 821 7 308 309 310 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 822 8 371 309 308 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 823 8 371 309 310 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 824 6 309 310 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 825 4 312 311 315 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 826 4 312 311 318 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 827 4 312 311 321 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 828 4 312 311 324 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 829 5 315 311 318 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 830 5 315 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 831 5 315 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 832 5 318 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 833 5 318 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 834 5 321 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 835 4 311 312 313 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 836 4 311 312 316 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 837 4 311 312 319 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 838 4 311 312 322 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 839 5 313 312 316 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 840 5 313 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 841 5 313 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 842 5 316 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 843 5 316 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 844 5 319 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 845 6 314 313 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 846 7 313 314 315 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 847 8 557 314 313 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 848 8 557 314 315 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 849 6 314 315 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 6 317 316 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 7 316 317 318 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 852 8 519 317 316 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 853 8 519 317 318 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 854 6 317 318 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 855 6 320 319 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 856 7 319 320 321 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 857 8 362 320 319 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 858 8 362 320 321 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 859 6 320 321 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 6 323 322 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 7 322 323 324 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 862 8 26 323 322 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 863 8 26 323 324 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 864 6 323 324 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 865 4 326 325 329 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 4 326 325 332 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 4 326 325 335 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 4 326 325 338 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 5 329 325 332 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 5 329 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 5 329 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 5 332 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 5 332 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 5 335 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 4 325 326 327 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 4 325 326 330 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 4 325 326 333 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 4 325 326 336 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 5 327 326 330 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 5 327 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 5 327 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 882 5 330 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 883 5 330 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 884 5 333 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 885 6 328 327 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 886 7 327 328 329 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 887 8 70 328 327 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 888 8 70 328 329 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 889 6 328 329 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 890 6 331 330 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 891 7 330 331 332 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 892 8 384 331 330 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 893 8 384 331 332 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 894 6 331 332 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 895 6 334 333 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 896 7 333 334 335 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 897 8 526 334 333 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 898 8 526 334 335 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 899 6 334 335 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 900 6 337 336 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 901 7 336 337 338 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 902 8 571 337 336 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 903 8 571 337 338 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 904 6 337 338 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 905 4 340 339 343 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 906 4 340 339 346 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 907 4 340 339 349 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 908 4 340 339 352 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 909 5 343 339 346 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 910 5 343 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 911 5 343 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 912 5 346 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 913 5 346 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 914 5 349 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 915 4 339 340 341 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 916 4 339 340 344 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 917 4 339 340 347 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 918 4 339 340 350 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 919 5 341 340 344 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 920 5 341 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 921 5 341 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 922 5 344 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 923 5 344 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 924 5 347 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 925 6 342 341 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 926 7 341 342 343 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 927 8 564 342 341 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 928 8 564 342 343 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 929 6 342 343 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 6 345 344 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 7 344 345 346 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 932 8 535 345 344 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 933 8 535 345 346 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 934 6 345 346 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 935 6 348 347 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 936 7 347 348 349 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 937 8 353 348 347 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 938 8 353 348 349 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 939 6 348 349 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 6 351 350 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 7 350 351 352 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 942 8 3 351 350 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 943 8 3 351 352 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 944 6 351 352 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 945 1 354 353 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 946 2 348 353 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 947 2 348 353 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 948 1 353 354 355 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 949 3 353 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 950 3 355 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 951 1 354 355 356 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 952 2 130 355 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 953 2 130 355 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 954 1 355 356 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 955 3 355 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 956 3 357 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 957 1 356 357 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 958 2 88 357 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 959 2 88 357 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 960 1 353 358 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 961 3 353 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 962 3 357 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 963 1 363 362 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 964 2 320 362 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 965 2 320 362 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 966 1 362 363 364 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 967 3 362 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 968 3 364 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 969 1 363 364 365 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 970 2 65 364 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 971 2 65 364 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 972 1 364 365 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 973 3 364 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 974 3 366 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 975 1 365 366 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 976 2 155 366 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 977 2 155 366 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 978 1 362 367 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 979 3 362 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 980 3 366 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 981 1 372 371 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 982 2 309 371 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 983 2 309 371 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 984 1 371 372 373 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 985 3 371 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 986 3 373 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 987 1 372 373 374 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 988 2 45 373 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 989 2 45 373 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 990 1 373 374 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 991 3 373 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 992 3 375 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 993 1 374 375 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 994 2 102 375 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 995 2 102 375 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 996 1 371 376 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 997 3 371 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 998 3 375 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 999 1 381 380 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1000 2 13 380 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1001 2 13 380 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1002 1 380 381 382 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1003 3 380 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1004 3 382 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1005 1 381 382 383 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1006 2 189 382 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1007 2 189 382 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1008 1 382 383 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1009 3 382 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1010 3 384 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1011 1 383 384 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1012 2 331 384 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1013 2 331 384 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1014 1 380 385 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1015 3 380 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1016 3 384 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1017 4 390 389 393 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1018 4 390 389 396 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1019 4 390 389 399 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1020 4 390 389 402 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1021 5 393 389 396 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1022 5 393 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1023 5 393 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1024 5 396 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1025 5 396 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1026 5 399 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1027 4 389 390 391 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1028 4 389 390 394 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1029 4 389 390 397 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1030 4 389 390 400 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1031 5 391 390 394 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1032 5 391 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1033 5 391 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1034 5 394 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1035 5 394 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1036 5 397 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1037 6 392 391 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1038 7 391 392 393 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1039 8 253 392 391 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1040 8 253 392 393 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1041 6 392 393 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1042 6 395 394 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1043 7 394 395 396 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1044 8 51 395 394 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1045 8 51 395 396 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1046 6 395 396 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1047 6 398 397 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1048 7 397 398 399 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1049 8 562 398 397 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1050 8 562 398 399 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1051 6 398 399 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1052 6 401 400 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1053 7 400 401 402 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1054 8 602 401 400 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1055 8 602 401 402 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1056 6 401 402 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1057 4 404 403 407 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1058 4 404 403 410 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1059 4 404 403 413 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1060 4 404 403 416 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1061 5 407 403 410 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1062 5 407 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1063 5 407 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1064 5 410 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1065 5 410 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1066 5 413 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1067 4 403 404 405 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1068 4 403 404 408 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1069 4 403 404 411 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1070 4 403 404 414 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1071 5 405 404 408 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1072 5 405 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1073 5 405 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1074 5 408 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1075 5 408 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1076 5 411 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1077 6 406 405 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1078 7 405 406 407 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1079 8 620 406 405 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1080 8 620 406 407 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1081 6 406 407 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1082 6 409 408 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1083 7 408 409 410 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1084 8 580 409 408 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1085 8 580 409 410 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1086 6 409 410 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1087 6 412 411 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1088 7 411 412 413 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1089 8 5 412 411 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1090 8 5 412 413 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1091 6 412 413 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1092 6 415 414 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1093 7 414 415 416 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1094 8 209 415 414 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1095 8 209 415 416 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1096 6 415 416 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1097 4 418 417 421 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1098 4 418 417 424 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1099 4 418 417 427 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1100 4 418 417 430 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1101 5 421 417 424 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1102 5 421 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1103 5 421 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1104 5 424 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1105 5 424 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1106 5 427 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1107 4 417 418 419 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1108 4 417 418 422 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1109 4 417 418 425 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1110 4 417 418 428 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1111 5 419 418 422 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1112 5 419 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1113 5 419 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1114 5 422 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1115 5 422 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1116 5 425 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1117 6 420 419 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1118 7 419 420 421 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1119 8 573 420 419 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1120 8 573 420 421 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1121 6 420 421 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1122 6 423 422 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1123 7 422 423 424 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1124 8 607 423 422 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1125 8 607 423 424 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1126 6 423 424 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1127 6 426 425 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1128 7 425 426 427 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1129 8 232 426 425 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1130 8 232 426 427 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1131 6 426 427 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1132 6 429 428 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1133 7 428 429 430 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1134 8 28 429 428 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1135 8 28 429 430 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1136 6 429 430 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1137 4 432 431 435 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 4 432 431 438 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 4 432 431 441 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 4 432 431 444 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 5 435 431 438 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 5 435 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 5 435 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 5 438 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 5 438 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 5 441 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 4 431 432 433 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 4 431 432 436 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 4 431 432 439 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1150 4 431 432 442 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1151 5 433 432 436 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1152 5 433 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1153 5 433 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1154 5 436 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1155 5 436 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1156 5 439 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1157 6 434 433 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1158 7 433 434 435 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1159 8 278 434 433 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1160 8 278 434 435 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1161 6 434 435 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1162 6 437 436 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1163 7 436 437 438 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1164 8 74 437 436 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1165 8 74 437 438 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1166 6 437 438 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1167 6 440 439 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1168 7 439 440 441 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1169 8 553 440 439 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1170 8 553 440 441 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1171 6 440 441 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1172 6 443 442 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1173 7 442 443 444 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1174 8 589 443 442 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1175 8 589 443 444 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1176 6 443 444 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1177 1 446 445 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1178 2 194 445 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1179 2 194 445 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1180 1 445 446 447 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1181 3 445 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1182 3 447 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1183 1 446 447 448 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1184 2 292 447 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1185 2 292 447 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1186 1 447 448 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1187 3 447 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1188 3 449 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1189 1 448 449 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1190 2 133 449 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 2 133 449 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 1 445 450 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1193 3 445 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1194 3 449 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1195 1 455 454 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1196 2 152 454 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1197 2 152 454 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 1 454 455 456 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1199 3 454 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1200 3 456 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1201 1 455 456 457 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1202 2 138 456 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1203 2 138 456 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1204 1 456 457 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1205 3 456 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1206 3 458 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1207 1 457 458 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1208 2 263 458 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 2 263 458 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1210 1 454 459 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1211 3 454 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1212 3 458 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1213 1 464 463 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1214 2 105 463 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1215 2 105 463 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1216 1 463 464 465 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1217 3 463 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1218 3 465 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1219 1 464 465 466 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1220 2 119 465 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1221 2 119 465 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1222 1 465 466 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1223 3 465 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1224 3 467 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1225 1 466 467 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1226 2 246 467 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1227 2 246 467 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1228 1 463 468 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1229 3 463 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1230 3 467 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1231 1 473 472 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1232 2 223 472 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1233 2 223 472 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1234 1 472 473 474 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1235 3 472 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1236 3 474 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1237 1 473 474 475 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1238 2 186 474 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1239 2 186 474 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1240 1 474 475 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1241 3 474 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1242 3 476 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1243 1 475 476 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1244 2 175 476 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1245 2 175 476 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1246 1 472 477 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1247 3 472 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1248 3 476 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1249 1 482 481 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1250 2 243 481 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1251 2 243 481 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1252 1 481 482 483 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1253 3 481 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1254 3 483 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1255 1 482 483 484 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1256 2 147 483 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1257 2 147 483 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1258 1 483 484 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1259 3 483 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1260 3 485 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1261 1 484 485 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1262 2 183 485 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1263 2 183 485 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1264 1 481 486 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1265 3 481 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1266 3 485 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1267 1 491 490 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1268 2 161 490 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1269 2 161 490 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1270 1 490 491 492 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1271 3 490 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1272 3 492 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1273 1 491 492 493 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1274 2 289 492 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1275 2 289 492 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1276 1 492 493 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1277 3 492 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1278 3 494 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1279 1 493 494 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1280 2 166 494 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1281 2 166 494 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1282 1 490 495 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1283 3 490 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1284 3 494 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1285 1 500 499 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1286 2 96 499 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1287 2 96 499 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1288 1 499 500 501 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1289 3 499 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1290 3 501 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1291 1 500 501 502 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1292 2 220 501 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1293 2 220 501 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1294 1 501 502 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1295 3 501 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1296 3 503 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1297 1 502 503 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1298 2 203 503 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1299 2 203 503 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1300 1 499 504 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1301 3 499 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1302 3 503 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1303 1 509 508 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1304 2 110 508 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1305 2 110 508 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1306 1 508 509 510 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1307 3 508 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1308 3 510 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1309 1 509 510 511 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1310 2 124 510 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1311 2 124 510 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1312 1 510 511 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1313 3 510 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1314 3 512 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1315 1 511 512 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1316 2 272 512 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1317 2 272 512 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1318 1 508 513 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1319 3 508 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1320 3 512 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1321 1 518 517 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1322 2 180 517 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1323 2 180 517 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1324 1 517 518 519 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1325 3 517 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1326 3 519 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1327 1 518 519 520 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1328 2 317 519 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1329 2 317 519 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1330 1 519 520 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1331 3 519 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1332 3 521 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1333 1 520 521 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1334 2 36 521 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1335 2 36 521 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1336 1 517 522 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1337 3 517 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1338 3 521 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1339 1 527 526 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1340 2 334 526 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1341 2 334 526 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1342 1 526 527 528 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1343 3 526 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1344 3 528 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1345 1 527 528 529 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1346 2 85 528 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1347 2 85 528 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1348 1 528 529 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1349 3 528 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1350 3 530 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1351 1 529 530 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1352 2 158 530 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1353 2 158 530 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1354 1 526 531 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1355 3 526 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1356 3 530 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1357 1 536 535 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1358 2 345 535 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1359 2 345 535 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1360 1 535 536 537 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1361 3 535 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1362 3 537 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1363 1 536 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1364 2 22 537 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1365 2 22 537 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1366 1 537 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1367 3 537 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1368 3 539 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1369 1 538 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1370 2 99 539 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1371 2 99 539 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1372 1 535 540 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1373 3 535 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1374 3 539 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1375 1 545 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1376 2 127 544 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1377 2 127 544 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1378 1 544 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1379 3 544 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1380 3 546 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1381 1 545 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1382 2 300 546 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1383 2 300 546 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1384 1 546 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1385 3 546 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1386 3 548 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1387 1 547 548 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1388 2 62 548 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1389 2 62 548 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1390 1 544 549 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1391 3 544 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1392 3 548 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1393 1 554 553 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1394 2 440 553 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1395 2 440 553 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1396 1 553 554 555 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1397 3 553 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1398 3 555 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1399 1 554 555 556 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1400 2 295 555 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1401 2 295 555 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1402 1 555 556 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1403 3 555 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1404 3 557 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1405 1 556 557 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1406 2 314 557 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1407 2 314 557 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1408 1 553 558 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1409 3 553 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1410 3 557 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1411 1 563 562 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1412 2 398 562 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1413 2 398 562 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1414 1 562 563 564 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1415 3 562 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1416 3 564 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1417 1 563 564 565 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1418 2 342 564 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1419 2 342 564 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1420 1 564 565 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1421 3 564 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1422 3 566 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1423 1 565 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1424 2 266 566 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1425 2 266 566 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1426 1 562 567 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1427 3 562 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1428 3 566 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1429 1 572 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1430 2 337 571 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1431 2 337 571 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1432 1 571 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1433 3 571 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1434 3 573 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1435 1 572 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1436 2 420 573 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1437 2 420 573 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1438 1 573 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1439 3 573 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1440 3 575 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1441 1 574 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1442 2 249 575 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1443 2 249 575 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1444 1 571 576 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1445 3 571 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1446 3 575 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1447 1 581 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1448 2 409 580 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1449 2 409 580 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1450 1 580 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1451 3 580 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1452 3 582 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1453 1 581 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1454 2 303 582 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1455 2 303 582 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1456 1 582 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1457 3 582 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1458 3 584 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1459 1 583 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1460 2 226 584 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1461 2 226 584 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1462 1 580 585 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1463 3 580 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1464 3 584 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1465 1 590 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1466 2 443 589 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1467 2 443 589 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1468 1 589 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1469 3 589 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1470 3 591 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1471 1 590 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1472 2 91 591 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1473 2 91 591 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1474 1 591 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1475 3 591 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1476 3 593 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1477 1 592 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1478 2 144 593 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1479 2 144 593 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1480 1 589 594 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1481 3 589 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1482 3 593 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1483 1 599 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1484 2 200 598 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1485 2 200 598 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1486 1 598 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1487 3 598 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1488 3 600 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1489 1 599 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1490 2 68 600 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1491 2 68 600 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1492 1 600 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1493 3 600 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1494 3 602 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1495 1 601 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1496 2 401 602 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1497 2 401 602 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1498 1 598 603 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1499 3 598 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1500 3 602 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1501 1 608 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1502 2 423 607 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 2 423 607 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 1 607 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1505 3 607 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1506 3 609 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1507 1 608 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1508 2 42 609 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1509 2 42 609 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 1 609 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1511 3 609 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1512 3 611 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1513 1 610 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1514 2 169 611 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1515 2 169 611 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1516 1 607 612 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1517 3 607 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1518 3 611 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1519 1 617 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1520 2 113 616 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 2 113 616 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1522 1 616 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1523 3 616 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1524 3 618 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1525 1 617 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1526 2 16 618 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1527 2 16 618 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1528 1 618 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1529 3 618 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1530 3 620 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1531 1 619 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1532 2 406 620 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1533 2 406 620 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1534 1 616 621 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1535 3 616 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1536 3 620 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + +Dihedrals + + 1 1 6 1 2 3 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 2 6 1 2 7 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 3 3 240 1 2 3 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 4 4 240 1 2 7 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 5 1 2 1 6 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 6 2 2 1 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 7 3 240 1 6 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 8 4 240 1 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 9 5 2 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 5 2 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 11 5 6 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 12 5 6 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 13 1 1 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 14 3 1 2 3 351 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 15 2 7 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 16 4 7 2 3 351 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 17 1 2 3 4 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 18 2 2 3 4 8 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 19 3 351 3 4 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 20 4 351 3 4 8 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 21 5 2 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 22 5 2 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 23 5 4 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 24 5 4 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 25 1 3 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 26 3 3 4 5 412 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 27 2 8 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 28 4 8 4 5 412 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 29 1 4 5 6 1 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 30 2 4 5 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 31 3 412 5 6 1 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 32 4 412 5 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 33 5 4 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 34 5 4 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 35 5 6 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 36 5 6 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 37 6 14 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 6 14 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 14 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 40 6 14 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 41 6 17 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 42 6 17 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 43 6 17 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 44 6 17 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 45 6 20 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 46 6 20 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 47 6 20 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 6 20 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 6 23 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 6 23 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 6 23 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 6 23 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 7 11 10 14 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 54 8 17 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 55 8 20 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 56 8 23 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 57 7 11 10 17 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 58 8 14 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 59 8 20 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 60 8 23 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 61 7 11 10 20 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 62 8 14 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 63 8 17 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 64 8 23 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 65 7 11 10 23 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 66 8 14 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 67 8 17 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 68 8 20 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 69 7 10 11 12 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 70 8 15 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 71 8 18 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 72 8 21 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 73 7 10 11 15 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 74 8 12 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 75 8 18 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 76 8 21 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 77 7 10 11 18 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 78 8 12 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 79 8 15 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 80 8 21 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 81 7 10 11 21 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 82 8 12 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 83 8 15 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 84 8 18 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 85 9 11 12 13 14 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 86 10 11 12 13 380 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 87 9 12 13 14 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 88 10 380 13 14 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 89 5 12 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 90 5 12 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 91 5 14 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 92 5 14 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 93 9 11 15 16 17 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 94 10 11 15 16 618 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 95 9 15 16 17 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 96 10 618 16 17 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 97 5 15 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 98 5 15 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 99 5 17 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 100 5 17 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 101 9 11 18 19 20 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 10 11 18 19 230 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 9 18 19 20 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 104 10 230 19 20 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 105 5 18 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 106 5 18 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 107 5 20 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 108 5 20 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 109 9 11 21 22 23 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 110 10 11 21 22 537 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 111 9 21 22 23 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 10 537 22 23 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 5 21 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 114 5 21 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 115 5 23 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 116 5 23 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 117 1 29 24 25 26 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 118 2 29 24 25 30 # 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130 3 24 25 26 323 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 131 2 30 25 26 27 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 132 4 30 25 26 323 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 133 1 25 26 27 28 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 134 2 25 26 27 31 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 135 3 323 26 27 28 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 136 4 323 26 27 31 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 137 5 25 26 323 322 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 138 5 25 26 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 139 5 27 26 323 322 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 140 5 27 26 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 141 1 26 27 28 29 # 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153 6 37 33 34 35 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 154 6 37 33 34 38 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 155 6 37 33 34 41 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 156 6 37 33 34 44 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 157 6 40 33 34 35 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 158 6 40 33 34 38 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 159 6 40 33 34 41 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 160 6 40 33 34 44 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 161 6 43 33 34 35 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 162 6 43 33 34 38 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 163 6 43 33 34 41 # 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('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 174 8 37 33 40 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 175 8 43 33 40 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 176 8 46 33 40 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 177 7 34 33 43 42 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 178 8 37 33 43 42 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 179 8 40 33 43 42 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 180 8 46 33 43 42 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 181 7 34 33 46 45 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 182 8 37 33 46 45 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 183 8 40 33 46 45 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 184 8 43 33 46 45 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 185 7 33 34 35 36 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 186 8 38 34 35 36 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 187 8 41 34 35 36 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 188 8 44 34 35 36 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 189 7 33 34 38 39 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 190 8 35 34 38 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 191 8 41 34 38 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 192 8 44 34 38 39 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 193 7 33 34 41 42 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 194 8 35 34 41 42 # 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('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 551 6 114 107 108 115 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 552 6 114 107 108 118 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 553 6 117 107 108 109 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 554 6 117 107 108 112 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 555 6 117 107 108 115 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 556 6 117 107 108 118 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 557 6 120 107 108 109 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 558 6 120 107 108 112 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 559 6 120 107 108 115 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 560 6 120 107 108 118 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 561 7 108 107 111 110 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 562 8 114 107 111 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 563 8 117 107 111 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 564 8 120 107 111 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 565 7 108 107 114 113 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 566 8 111 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 567 8 117 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 568 8 120 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 569 7 108 107 117 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 570 8 111 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 571 8 114 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 572 8 120 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 573 7 108 107 120 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 574 8 111 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 575 8 114 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 576 8 117 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 577 7 107 108 109 110 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 578 8 112 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 579 8 115 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 580 8 118 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 581 7 107 108 112 113 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 582 8 109 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 583 8 115 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 584 8 118 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 585 7 107 108 115 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 586 8 109 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 587 8 112 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 588 8 118 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 589 7 107 108 118 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 590 8 109 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 591 8 112 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 592 8 115 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 593 9 108 109 110 111 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 594 10 108 109 110 508 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 595 9 109 110 111 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 10 508 110 111 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 5 109 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 598 5 109 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 599 5 111 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 600 5 111 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 601 9 108 112 113 114 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 10 108 112 113 616 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 603 9 112 113 114 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 604 10 616 113 114 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 605 5 112 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 606 5 112 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 607 5 114 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 608 5 114 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 609 9 108 115 116 117 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 610 10 108 115 116 251 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 9 115 116 117 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 612 10 251 116 117 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 613 5 115 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 5 115 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 615 5 117 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 616 5 117 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 617 9 108 118 119 120 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 618 10 108 118 119 465 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 619 9 118 119 120 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 620 10 465 119 120 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 621 5 118 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 622 5 118 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 623 5 120 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 624 5 120 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 6 125 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 626 6 125 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 627 6 125 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 628 6 125 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 629 6 128 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 6 128 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 6 128 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 6 128 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 6 131 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 6 131 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 6 131 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 6 131 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 6 134 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 6 134 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 6 134 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 6 134 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 7 122 121 125 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 642 8 128 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 643 8 131 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 644 8 134 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 645 7 122 121 128 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 646 8 125 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 647 8 131 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 648 8 134 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 649 7 122 121 131 130 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 650 8 125 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 651 8 128 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 652 8 134 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 653 7 122 121 134 133 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 654 8 125 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 655 8 128 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 656 8 131 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 657 7 121 122 123 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 658 8 126 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 659 8 129 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 660 8 132 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 661 7 121 122 126 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 662 8 123 122 126 127 # 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126 127 128 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 684 10 544 127 128 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 685 5 126 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 686 5 126 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 687 5 128 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 688 5 128 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 689 9 122 129 130 131 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 690 10 122 129 130 355 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 691 9 129 130 131 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 692 10 355 130 131 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 693 5 129 130 355 354 # 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141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 766 5 140 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 767 5 142 141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 768 5 142 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 769 9 136 143 144 145 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 10 136 143 144 593 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 9 143 144 145 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 772 10 593 144 145 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 773 5 143 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 774 5 143 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 775 5 145 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 776 5 145 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 777 9 136 146 147 148 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 778 10 136 146 147 483 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 779 9 146 147 148 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 10 483 147 148 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 5 146 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 782 5 146 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 783 5 148 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 784 5 148 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 785 6 153 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 6 153 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 6 153 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 6 153 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 6 156 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 6 156 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 6 156 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 6 156 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 6 159 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 6 159 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 6 159 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 6 159 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 6 162 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 6 162 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 6 162 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 6 162 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 7 150 149 153 152 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 802 8 156 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 803 8 159 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 804 8 162 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 805 7 150 149 156 155 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 806 8 153 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 807 8 159 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 808 8 162 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 809 7 150 149 159 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 810 8 153 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 811 8 156 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 812 8 162 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 813 7 150 149 162 161 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 814 8 153 149 162 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 815 8 156 149 162 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 816 8 159 149 162 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 817 7 149 150 151 152 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 818 8 154 150 151 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 819 8 157 150 151 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 820 8 160 150 151 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 821 7 149 150 154 155 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 822 8 151 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 823 8 157 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 824 8 160 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 825 7 149 150 157 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 826 8 151 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 827 8 154 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 828 8 160 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 829 7 149 150 160 161 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 830 8 151 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 831 8 154 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 832 8 157 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 833 9 150 151 152 153 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 834 10 150 151 152 454 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 835 9 151 152 153 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 836 10 454 152 153 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 837 5 151 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 838 5 151 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 839 5 153 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 840 5 153 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 841 9 150 154 155 156 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 842 10 150 154 155 366 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 843 9 154 155 156 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 844 10 366 155 156 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 845 5 154 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 846 5 154 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 847 5 156 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 848 5 156 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 849 9 150 157 158 159 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 10 150 157 158 530 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 9 157 158 159 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 852 10 530 158 159 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 853 5 157 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 854 5 157 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 855 5 159 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 856 5 159 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 857 9 150 160 161 162 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 858 10 150 160 161 490 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 859 9 160 161 162 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 10 490 161 162 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 5 160 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 862 5 160 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 863 5 162 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 864 5 162 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 865 6 167 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 6 167 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 6 167 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 6 167 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 6 170 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 6 170 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 6 170 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 6 170 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 6 173 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 6 173 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 6 173 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 6 173 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 6 176 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 6 176 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 6 176 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 6 176 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 7 164 163 167 166 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 882 8 170 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 883 8 173 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 884 8 176 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 885 7 164 163 170 169 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 886 8 167 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 887 8 173 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 888 8 176 163 170 169 # 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('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 10 164 171 172 276 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 9 171 172 173 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 932 10 276 172 173 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 933 5 171 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 934 5 171 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 935 5 173 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 936 5 173 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 937 9 164 174 175 176 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 938 10 164 174 175 476 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 939 9 174 175 176 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 10 476 175 176 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 5 174 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 942 5 174 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 943 5 176 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 944 5 176 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 945 6 181 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 946 6 181 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 947 6 181 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 948 6 181 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 949 6 184 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 950 6 184 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 951 6 184 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 952 6 184 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 953 6 187 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 954 6 187 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 955 6 187 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 956 6 187 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 957 6 190 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 958 6 190 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 959 6 190 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 960 6 190 177 178 188 # 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1093 5 199 200 598 599 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1094 5 199 200 598 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1095 5 201 200 598 599 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1096 5 201 200 598 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1097 9 192 202 203 204 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1098 10 192 202 203 503 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1099 9 202 203 204 191 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1100 10 503 203 204 191 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1101 5 202 203 503 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1102 5 202 203 503 504 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1103 5 204 203 503 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1104 5 204 203 503 504 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1105 1 210 205 206 207 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1106 2 210 205 206 211 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1107 3 197 205 206 207 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1108 4 197 205 206 211 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1109 1 206 205 210 209 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1110 2 206 205 210 213 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1111 3 197 205 210 209 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1112 4 197 205 210 213 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1113 1 205 206 207 208 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1114 3 205 206 207 39 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1115 2 211 206 207 208 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1116 4 211 206 207 39 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1117 1 206 207 208 209 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1118 2 206 207 208 212 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1119 3 39 207 208 209 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1120 4 39 207 208 212 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1121 1 207 208 209 210 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1122 3 207 208 209 415 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1123 2 212 208 209 210 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1124 4 212 208 209 415 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1125 1 208 209 210 205 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1126 2 208 209 210 213 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1127 3 415 209 210 205 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1128 4 415 209 210 213 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1129 5 208 209 415 414 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1130 5 208 209 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1131 5 210 209 415 414 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1132 5 210 209 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1133 6 218 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1134 6 218 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1135 6 218 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1136 6 218 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1137 6 221 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 6 221 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 6 221 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 6 221 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 6 224 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 6 224 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 6 224 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 6 224 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 6 227 214 215 216 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 6 227 214 215 219 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 6 227 214 215 222 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 6 227 214 215 225 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 7 215 214 218 217 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1150 8 221 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1151 8 224 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1152 8 227 214 218 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1153 7 215 214 221 220 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1154 8 218 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1155 8 224 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1156 8 227 214 221 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1157 7 215 214 224 223 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1158 8 218 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1159 8 221 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1160 8 227 214 224 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1161 7 215 214 227 226 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1162 8 218 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1163 8 221 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1164 8 224 214 227 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1165 7 214 215 216 217 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1166 8 219 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1167 8 222 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1168 8 225 215 216 217 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1169 7 214 215 219 220 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1170 8 216 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1171 8 222 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1172 8 225 215 219 220 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1173 7 214 215 222 223 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1174 8 216 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1175 8 219 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1176 8 225 215 222 223 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1177 7 214 215 225 226 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1178 8 216 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1179 8 219 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1180 8 222 215 225 226 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1181 9 215 216 217 218 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1182 10 215 216 217 24 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1183 9 216 217 218 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1184 10 24 217 218 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1185 9 215 219 220 221 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1186 10 215 219 220 501 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1187 9 219 220 221 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1188 10 501 220 221 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1189 5 219 220 501 500 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1190 5 219 220 501 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 5 221 220 501 500 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 5 221 220 501 502 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1193 9 215 222 223 224 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1194 10 215 222 223 472 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1195 9 222 223 224 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1196 10 472 223 224 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1197 5 222 223 472 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 5 222 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1199 5 224 223 472 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1200 5 224 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1201 9 215 225 226 227 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1202 10 215 225 226 584 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1203 9 225 226 227 214 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1204 10 584 226 227 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1205 5 225 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1206 5 225 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1207 5 227 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1208 5 227 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 1 233 228 229 230 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1210 2 233 228 229 234 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1211 3 141 228 229 230 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1212 4 141 228 229 234 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1213 1 229 228 233 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1214 2 229 228 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1215 3 141 228 233 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1216 4 141 228 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1217 1 228 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1218 3 228 229 230 19 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1219 2 234 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1220 4 234 229 230 19 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1221 1 229 230 231 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1222 2 229 230 231 235 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1223 3 19 230 231 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1224 4 19 230 231 235 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1225 1 230 231 232 233 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1226 3 230 231 232 426 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1227 2 235 231 232 233 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1228 4 235 231 232 426 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1229 1 231 232 233 228 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1230 2 231 232 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1231 3 426 232 233 228 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1232 4 426 232 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1233 5 231 232 426 425 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1234 5 231 232 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1235 5 233 232 426 425 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1236 5 233 232 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1237 6 241 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1238 6 241 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1239 6 241 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1240 6 241 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1241 6 244 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1242 6 244 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1243 6 244 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1244 6 244 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1245 6 247 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1246 6 247 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1247 6 247 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1248 6 247 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1249 6 250 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1250 6 250 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1251 6 250 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1252 6 250 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1253 7 238 237 241 240 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1254 8 244 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1255 8 247 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1256 8 250 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1257 7 238 237 244 243 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1258 8 241 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1259 8 247 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1260 8 250 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1261 7 238 237 247 246 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1262 8 241 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1263 8 244 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1264 8 250 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1265 7 238 237 250 249 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1266 8 241 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1267 8 244 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1268 8 247 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1269 7 237 238 239 240 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1270 8 242 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1271 8 245 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1272 8 248 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1273 7 237 238 242 243 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1274 8 239 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1275 8 245 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1276 8 248 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1277 7 237 238 245 246 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1278 8 239 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1279 8 242 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1280 8 248 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1281 7 237 238 248 249 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1282 8 239 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1283 8 242 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1284 8 245 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1285 9 238 239 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1286 10 238 239 240 1 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1287 9 239 240 241 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1288 10 1 240 241 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1289 9 238 242 243 244 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1290 10 238 242 243 481 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1291 9 242 243 244 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1292 10 481 243 244 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1293 5 242 243 481 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1294 5 242 243 481 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1295 5 244 243 481 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1296 5 244 243 481 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1297 9 238 245 246 247 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1298 10 238 245 246 467 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1299 9 245 246 247 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1300 10 467 246 247 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1301 5 245 246 467 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1302 5 245 246 467 468 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1303 5 247 246 467 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1304 5 247 246 467 468 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1305 9 238 248 249 250 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1306 10 238 248 249 575 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1307 9 248 249 250 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1308 10 575 249 250 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1309 5 248 249 575 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1310 5 248 249 575 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1311 5 250 249 575 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1312 5 250 249 575 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1313 1 256 251 252 253 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1314 2 256 251 252 257 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1315 3 116 251 252 253 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1316 4 116 251 252 257 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1317 1 252 251 256 255 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1318 2 252 251 256 259 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1319 3 116 251 256 255 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1320 4 116 251 256 259 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1321 1 251 252 253 254 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1322 3 251 252 253 392 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1323 2 257 252 253 254 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1324 4 257 252 253 392 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1325 1 252 253 254 255 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1326 2 252 253 254 258 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1327 3 392 253 254 255 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1328 4 392 253 254 258 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1329 5 252 253 392 391 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1330 5 252 253 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1331 5 254 253 392 391 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1332 5 254 253 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1333 1 253 254 255 256 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1334 3 253 254 255 82 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1335 2 258 254 255 256 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1336 4 258 254 255 82 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1337 1 254 255 256 251 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1338 2 254 255 256 259 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1339 3 82 255 256 251 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1340 4 82 255 256 259 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1341 6 264 260 261 262 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1342 6 264 260 261 265 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1343 6 264 260 261 268 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1344 6 264 260 261 271 # 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('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1438 2 277 278 279 282 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1439 3 434 278 279 274 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1440 4 434 278 279 282 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1441 5 277 278 434 433 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1442 5 277 278 434 435 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1443 5 279 278 434 433 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1444 5 279 278 434 435 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1445 6 287 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1446 6 287 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1447 6 287 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1448 6 287 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1449 6 290 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1450 6 290 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1451 6 290 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1452 6 290 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1453 6 293 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1454 6 293 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1455 6 293 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1456 6 293 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1457 6 296 283 284 285 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1458 6 296 283 284 288 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1459 6 296 283 284 291 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1460 6 296 283 284 294 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1461 7 284 283 287 286 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1462 8 290 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1463 8 293 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1464 8 296 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1465 7 284 283 290 289 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1466 8 287 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1467 8 293 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1468 8 296 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1469 7 284 283 293 292 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1470 8 287 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1471 8 290 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1472 8 296 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1473 7 284 283 296 295 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1474 8 287 283 296 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1475 8 290 283 296 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1476 8 293 283 296 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1477 7 283 284 285 286 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1478 8 288 284 285 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1479 8 291 284 285 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1480 8 294 284 285 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1481 7 283 284 288 289 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1482 8 285 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1483 8 291 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1484 8 294 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1485 7 283 284 291 292 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1486 8 285 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1487 8 288 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1488 8 294 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1489 7 283 284 294 295 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1490 8 285 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1491 8 288 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1492 8 291 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1493 9 284 285 286 287 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1494 10 284 285 286 49 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1495 9 285 286 287 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1496 10 49 286 287 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1497 9 284 288 289 290 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1498 10 284 288 289 492 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1499 9 288 289 290 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1500 10 492 289 290 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1501 5 288 289 492 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1502 5 288 289 492 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 5 290 289 492 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 5 290 289 492 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1505 9 284 291 292 293 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1506 10 284 291 292 447 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1507 9 291 292 293 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1508 10 447 292 293 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1509 5 291 292 447 446 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 5 291 292 447 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1511 5 293 292 447 446 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1512 5 293 292 447 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1513 9 284 294 295 296 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1514 10 284 294 295 555 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1515 9 294 295 296 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1516 10 555 295 296 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1517 5 294 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1518 5 294 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1519 5 296 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1520 5 296 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 6 301 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1522 6 301 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1523 6 301 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1524 6 301 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1525 6 304 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1526 6 304 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1527 6 304 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1528 6 304 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1529 6 307 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1530 6 307 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1531 6 307 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1532 6 307 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1533 6 310 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1534 6 310 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1535 6 310 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1536 6 310 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1537 7 298 297 301 300 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1538 8 304 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1539 8 307 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1540 8 310 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1541 7 298 297 304 303 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1542 8 301 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1543 8 307 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1544 8 310 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1545 7 298 297 307 306 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1546 8 301 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1547 8 304 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1548 8 310 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1549 7 298 297 310 309 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1550 8 301 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1551 8 304 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1552 8 307 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1553 7 297 298 299 300 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1554 8 302 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1555 8 305 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1556 8 308 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1557 7 297 298 302 303 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1558 8 299 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1559 8 305 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1560 8 308 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1561 7 297 298 305 306 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1562 8 299 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1563 8 302 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1564 8 308 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1565 7 297 298 308 309 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1566 8 299 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1567 8 302 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1568 8 305 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1569 9 298 299 300 301 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1570 10 298 299 300 546 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1571 9 299 300 301 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1572 10 546 300 301 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1573 5 299 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1574 5 299 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1575 5 301 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1576 5 301 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1577 9 298 302 303 304 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1578 10 298 302 303 582 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1579 9 302 303 304 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1580 10 582 303 304 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1581 5 302 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1582 5 302 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1583 5 304 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1584 5 304 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1585 9 298 305 306 307 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1586 10 298 305 306 47 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1587 9 305 306 307 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1588 10 47 306 307 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1589 9 298 308 309 310 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) 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('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1601 6 318 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1602 6 318 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1603 6 318 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1604 6 318 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1605 6 321 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1606 6 321 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1607 6 321 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1608 6 321 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1609 6 324 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1610 6 324 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1611 6 324 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1612 6 324 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1613 7 312 311 315 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1614 8 318 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1615 8 321 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1616 8 324 311 315 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1617 7 312 311 318 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1618 8 315 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1619 8 321 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1620 8 324 311 318 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1621 7 312 311 321 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1622 8 315 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1623 8 318 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1624 8 324 311 321 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1625 7 312 311 324 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1626 8 315 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1627 8 318 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1628 8 321 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1629 7 311 312 313 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1630 8 316 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1631 8 319 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1632 8 322 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1633 7 311 312 316 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1634 8 313 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1635 8 319 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1636 8 322 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1637 7 311 312 319 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1638 8 313 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1639 8 316 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1640 8 322 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1641 7 311 312 322 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1642 8 313 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1643 8 316 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1644 8 319 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1645 9 312 313 314 315 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1646 10 312 313 314 557 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1647 9 313 314 315 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1648 10 557 314 315 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1649 5 313 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1650 5 313 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1651 5 315 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1652 5 315 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1653 9 312 316 317 318 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1654 10 312 316 317 519 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1655 9 316 317 318 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1656 10 519 317 318 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1657 5 316 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1658 5 316 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1659 5 318 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1660 5 318 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1661 9 312 319 320 321 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1662 10 312 319 320 362 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1663 9 319 320 321 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1664 10 362 320 321 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1665 5 319 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1666 5 319 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1667 5 321 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1668 5 321 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1669 9 312 322 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1670 10 312 322 323 26 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1671 9 322 323 324 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1672 10 26 323 324 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1673 6 329 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1674 6 329 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1675 6 329 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1676 6 329 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1677 6 332 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1678 6 332 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1679 6 332 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1680 6 332 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1681 6 335 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1682 6 335 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1683 6 335 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1684 6 335 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1685 6 338 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1686 6 338 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1687 6 338 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1688 6 338 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1689 7 326 325 329 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1690 8 332 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1691 8 335 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1692 8 338 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1693 7 326 325 332 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1694 8 329 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1695 8 335 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1696 8 338 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1697 7 326 325 335 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1698 8 329 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1699 8 332 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1700 8 338 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1701 7 326 325 338 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1702 8 329 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1703 8 332 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1704 8 335 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1705 7 325 326 327 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1706 8 330 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1707 8 333 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1708 8 336 326 327 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1709 7 325 326 330 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1710 8 327 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1711 8 333 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1712 8 336 326 330 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1713 7 325 326 333 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1714 8 327 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1715 8 330 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1716 8 336 326 333 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1717 7 325 326 336 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1718 8 327 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1719 8 330 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1720 8 333 326 336 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1721 9 326 327 328 329 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1722 10 326 327 328 70 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1723 9 327 328 329 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1724 10 70 328 329 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1725 9 326 330 331 332 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1726 10 326 330 331 384 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1727 9 330 331 332 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1728 10 384 331 332 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1729 5 330 331 384 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1730 5 330 331 384 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1731 5 332 331 384 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1732 5 332 331 384 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1733 9 326 333 334 335 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1734 10 326 333 334 526 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1735 9 333 334 335 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1736 10 526 334 335 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1737 5 333 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1738 5 333 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1739 5 335 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1740 5 335 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1741 9 326 336 337 338 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1742 10 326 336 337 571 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1743 9 336 337 338 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1744 10 571 337 338 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1745 5 336 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1746 5 336 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1747 5 338 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1748 5 338 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1749 6 343 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1750 6 343 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1751 6 343 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1752 6 343 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1753 6 346 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1754 6 346 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1755 6 346 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1756 6 346 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1757 6 349 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1758 6 349 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1759 6 349 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1760 6 349 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1761 6 352 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1762 6 352 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1763 6 352 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1764 6 352 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1765 7 340 339 343 342 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1766 8 346 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1767 8 349 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1768 8 352 339 343 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1769 7 340 339 346 345 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1770 8 343 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1771 8 349 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1772 8 352 339 346 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1773 7 340 339 349 348 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1774 8 343 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1775 8 346 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1776 8 352 339 349 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1777 7 340 339 352 351 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1778 8 343 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1779 8 346 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1780 8 349 339 352 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1781 7 339 340 341 342 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1782 8 344 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1783 8 347 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1784 8 350 340 341 342 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1785 7 339 340 344 345 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1786 8 341 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1787 8 347 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1788 8 350 340 344 345 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1789 7 339 340 347 348 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1790 8 341 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1791 8 344 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1792 8 350 340 347 348 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1793 7 339 340 350 351 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1794 8 341 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1795 8 344 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1796 8 347 340 350 351 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1797 9 340 341 342 343 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1798 10 340 341 342 564 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1799 9 341 342 343 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1800 10 564 342 343 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1801 5 341 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1802 5 341 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1803 5 343 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1804 5 343 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1805 9 340 344 345 346 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1806 10 340 344 345 535 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1807 9 344 345 346 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1808 10 535 345 346 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1809 5 344 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1810 5 344 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1811 5 346 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1812 5 346 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1813 9 340 347 348 349 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1814 10 340 347 348 353 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1815 9 347 348 349 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1816 10 353 348 349 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1817 5 347 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1818 5 347 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1819 5 349 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1820 5 349 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1821 9 340 350 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1822 10 340 350 351 3 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1823 9 350 351 352 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1824 10 3 351 352 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1825 1 358 353 354 355 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1826 2 358 353 354 359 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1827 3 348 353 354 355 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1828 4 348 353 354 359 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1829 1 354 353 358 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1830 2 354 353 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1831 3 348 353 358 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1832 4 348 353 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1833 1 353 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1834 3 353 354 355 130 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1835 2 359 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1836 4 359 354 355 130 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1837 1 354 355 356 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1838 2 354 355 356 360 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1839 3 130 355 356 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1840 4 130 355 356 360 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1841 1 355 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1842 3 355 356 357 88 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1843 2 360 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1844 4 360 356 357 88 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1845 1 356 357 358 353 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1846 2 356 357 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1847 3 88 357 358 353 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1848 4 88 357 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1849 1 367 362 363 364 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1850 2 367 362 363 368 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1851 3 320 362 363 364 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1852 4 320 362 363 368 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1853 1 363 362 367 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1854 2 363 362 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1855 3 320 362 367 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1856 4 320 362 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1857 1 362 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1858 3 362 363 364 65 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1859 2 368 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1860 4 368 363 364 65 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1861 1 363 364 365 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1862 2 363 364 365 369 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1863 3 65 364 365 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1864 4 65 364 365 369 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1865 1 364 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1866 3 364 365 366 155 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1867 2 369 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1868 4 369 365 366 155 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1869 1 365 366 367 362 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1870 2 365 366 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1871 3 155 366 367 362 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1872 4 155 366 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1873 1 376 371 372 373 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1874 2 376 371 372 377 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1875 3 309 371 372 373 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1876 4 309 371 372 377 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1877 1 372 371 376 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1878 2 372 371 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1879 3 309 371 376 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1880 4 309 371 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1881 1 371 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1882 3 371 372 373 45 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1883 2 377 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1884 4 377 372 373 45 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1885 1 372 373 374 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1886 2 372 373 374 378 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1887 3 45 373 374 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1888 4 45 373 374 378 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1889 1 373 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1890 3 373 374 375 102 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1891 2 378 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1892 4 378 374 375 102 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1893 1 374 375 376 371 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1894 2 374 375 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1895 3 102 375 376 371 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1896 4 102 375 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1897 1 385 380 381 382 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1898 2 385 380 381 386 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1899 3 13 380 381 382 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1900 4 13 380 381 386 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1901 1 381 380 385 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1902 2 381 380 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1903 3 13 380 385 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1904 4 13 380 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1905 1 380 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1906 3 380 381 382 189 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1907 2 386 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1908 4 386 381 382 189 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1909 1 381 382 383 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1910 2 381 382 383 387 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1911 3 189 382 383 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1912 4 189 382 383 387 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1913 1 382 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1914 3 382 383 384 331 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1915 2 387 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1916 4 387 383 384 331 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1917 1 383 384 385 380 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1918 2 383 384 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1919 3 331 384 385 380 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1920 4 331 384 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1921 6 393 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1922 6 393 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1923 6 393 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1924 6 393 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1925 6 396 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1926 6 396 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1927 6 396 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1928 6 396 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1929 6 399 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1930 6 399 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1931 6 399 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1932 6 399 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1933 6 402 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1934 6 402 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1935 6 402 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1936 6 402 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1937 7 390 389 393 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1938 8 396 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1939 8 399 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1940 8 402 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1941 7 390 389 396 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1942 8 393 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1943 8 399 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1944 8 402 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1945 7 390 389 399 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1946 8 393 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1947 8 396 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1948 8 402 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1949 7 390 389 402 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1950 8 393 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1951 8 396 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1952 8 399 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1953 7 389 390 391 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1954 8 394 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1955 8 397 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1956 8 400 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1957 7 389 390 394 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1958 8 391 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1959 8 397 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1960 8 400 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1961 7 389 390 397 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1962 8 391 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1963 8 394 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1964 8 400 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1965 7 389 390 400 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1966 8 391 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1967 8 394 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1968 8 397 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1969 9 390 391 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1970 10 390 391 392 253 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1971 9 391 392 393 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1972 10 253 392 393 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1973 9 390 394 395 396 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1974 10 390 394 395 51 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1975 9 394 395 396 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1976 10 51 395 396 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1977 9 390 397 398 399 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1978 10 390 397 398 562 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1979 9 397 398 399 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1980 10 562 398 399 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1981 5 397 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1982 5 397 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1983 5 399 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1984 5 399 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1985 9 390 400 401 402 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1986 10 390 400 401 602 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1987 9 400 401 402 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1988 10 602 401 402 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1989 5 400 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1990 5 400 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1991 5 402 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1992 5 402 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1993 6 407 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1994 6 407 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1995 6 407 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1996 6 407 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1997 6 410 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1998 6 410 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1999 6 410 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2000 6 410 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2001 6 413 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2002 6 413 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2003 6 413 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2004 6 413 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2005 6 416 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2006 6 416 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2007 6 416 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2008 6 416 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2009 7 404 403 407 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2010 8 410 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2011 8 413 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2012 8 416 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2013 7 404 403 410 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2014 8 407 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2015 8 413 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2016 8 416 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2017 7 404 403 413 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2018 8 407 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2019 8 410 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2020 8 416 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2021 7 404 403 416 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2022 8 407 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2023 8 410 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2024 8 413 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2025 7 403 404 405 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2026 8 408 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2027 8 411 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2028 8 414 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2029 7 403 404 408 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2030 8 405 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2031 8 411 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2032 8 414 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2033 7 403 404 411 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2034 8 405 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2035 8 408 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2036 8 414 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2037 7 403 404 414 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2038 8 405 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2039 8 408 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2040 8 411 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2041 9 404 405 406 407 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2042 10 404 405 406 620 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2043 9 405 406 407 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2044 10 620 406 407 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2045 5 405 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2046 5 405 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2047 5 407 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2048 5 407 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2049 9 404 408 409 410 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2050 10 404 408 409 580 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2051 9 408 409 410 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2052 10 580 409 410 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2053 5 408 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2054 5 408 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2055 5 410 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2056 5 410 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2057 9 404 411 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2058 10 404 411 412 5 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2059 9 411 412 413 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2060 10 5 412 413 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2061 9 404 414 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2062 10 404 414 415 209 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2063 9 414 415 416 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2064 10 209 415 416 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2065 6 421 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2066 6 421 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2067 6 421 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2068 6 421 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2069 6 424 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2070 6 424 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2071 6 424 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2072 6 424 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2073 6 427 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2074 6 427 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2075 6 427 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2076 6 427 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2077 6 430 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2078 6 430 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2079 6 430 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2080 6 430 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2081 7 418 417 421 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2082 8 424 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2083 8 427 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2084 8 430 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2085 7 418 417 424 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2086 8 421 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2087 8 427 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2088 8 430 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2089 7 418 417 427 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2090 8 421 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2091 8 424 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2092 8 430 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2093 7 418 417 430 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2094 8 421 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2095 8 424 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2096 8 427 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2097 7 417 418 419 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2098 8 422 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2099 8 425 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2100 8 428 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2101 7 417 418 422 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2102 8 419 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2103 8 425 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2104 8 428 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2105 7 417 418 425 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2106 8 419 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2107 8 422 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2108 8 428 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2109 7 417 418 428 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2110 8 419 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2111 8 422 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2112 8 425 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2113 9 418 419 420 421 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2114 10 418 419 420 573 # 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2125 5 422 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2126 5 422 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2127 5 424 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2128 5 424 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2129 9 418 425 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2130 10 418 425 426 232 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2131 9 425 426 427 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2132 10 232 426 427 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2133 9 418 428 429 430 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2134 10 418 428 429 28 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2135 9 428 429 430 417 # 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('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2229 1 448 449 450 445 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2230 2 448 449 450 453 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2231 3 133 449 450 445 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2232 4 133 449 450 453 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2233 1 459 454 455 456 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2234 2 459 454 455 460 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2235 3 152 454 455 456 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2236 4 152 454 455 460 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2237 1 455 454 459 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2238 2 455 454 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2239 3 152 454 459 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2240 4 152 454 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2241 1 454 455 456 457 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2242 3 454 455 456 138 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2243 2 460 455 456 457 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2244 4 460 455 456 138 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2245 1 455 456 457 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2246 2 455 456 457 461 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2247 3 138 456 457 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2248 4 138 456 457 461 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2249 1 456 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2250 3 456 457 458 263 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2251 2 461 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2252 4 461 457 458 263 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2253 1 457 458 459 454 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2254 2 457 458 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2255 3 263 458 459 454 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2256 4 263 458 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2257 1 468 463 464 465 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2258 2 468 463 464 469 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2259 3 105 463 464 465 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2260 4 105 463 464 469 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2261 1 464 463 468 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2262 2 464 463 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2263 3 105 463 468 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2264 4 105 463 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2265 1 463 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2266 3 463 464 465 119 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2267 2 469 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2268 4 469 464 465 119 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2269 1 464 465 466 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2270 2 464 465 466 470 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2271 3 119 465 466 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2272 4 119 465 466 470 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2273 1 465 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2274 3 465 466 467 246 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2275 2 470 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2276 4 470 466 467 246 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2277 1 466 467 468 463 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2278 2 466 467 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2279 3 246 467 468 463 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2280 4 246 467 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2281 1 477 472 473 474 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2282 2 477 472 473 478 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2283 3 223 472 473 474 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2284 4 223 472 473 478 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2285 1 473 472 477 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2286 2 473 472 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2287 3 223 472 477 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2288 4 223 472 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2289 1 472 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2290 3 472 473 474 186 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2291 2 478 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2292 4 478 473 474 186 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2293 1 473 474 475 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2294 2 473 474 475 479 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2295 3 186 474 475 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2296 4 186 474 475 479 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2297 1 474 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2298 3 474 475 476 175 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2299 2 479 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2300 4 479 475 476 175 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2301 1 475 476 477 472 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2302 2 475 476 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2303 3 175 476 477 472 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2304 4 175 476 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2305 1 486 481 482 483 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2306 2 486 481 482 487 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2307 3 243 481 482 483 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2308 4 243 481 482 487 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2309 1 482 481 486 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2310 2 482 481 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2311 3 243 481 486 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2312 4 243 481 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2313 1 481 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2314 3 481 482 483 147 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2315 2 487 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2316 4 487 482 483 147 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2317 1 482 483 484 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2318 2 482 483 484 488 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2319 3 147 483 484 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2320 4 147 483 484 488 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2321 1 483 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2322 3 483 484 485 183 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2323 2 488 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2324 4 488 484 485 183 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2325 1 484 485 486 481 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2326 2 484 485 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2327 3 183 485 486 481 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2328 4 183 485 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2329 1 495 490 491 492 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2330 2 495 490 491 496 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2331 3 161 490 491 492 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2332 4 161 490 491 496 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2333 1 491 490 495 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2334 2 491 490 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2335 3 161 490 495 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2336 4 161 490 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2337 1 490 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2338 3 490 491 492 289 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2339 2 496 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2340 4 496 491 492 289 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2341 1 491 492 493 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2342 2 491 492 493 497 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2343 3 289 492 493 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2344 4 289 492 493 497 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2345 1 492 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2346 3 492 493 494 166 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2347 2 497 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2348 4 497 493 494 166 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2349 1 493 494 495 490 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2350 2 493 494 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2351 3 166 494 495 490 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2352 4 166 494 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2353 1 504 499 500 501 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2354 2 504 499 500 505 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2355 3 96 499 500 501 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2356 4 96 499 500 505 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2357 1 500 499 504 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2358 2 500 499 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2359 3 96 499 504 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2360 4 96 499 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2361 1 499 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2362 3 499 500 501 220 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2363 2 505 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2364 4 505 500 501 220 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2365 1 500 501 502 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2366 2 500 501 502 506 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2367 3 220 501 502 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2368 4 220 501 502 506 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2369 1 501 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2370 3 501 502 503 203 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2371 2 506 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2372 4 506 502 503 203 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2373 1 502 503 504 499 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2374 2 502 503 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2375 3 203 503 504 499 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2376 4 203 503 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2377 1 513 508 509 510 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2378 2 513 508 509 514 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2379 3 110 508 509 510 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2380 4 110 508 509 514 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2381 1 509 508 513 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2382 2 509 508 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2383 3 110 508 513 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2384 4 110 508 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2385 1 508 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2386 3 508 509 510 124 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2387 2 514 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2388 4 514 509 510 124 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2389 1 509 510 511 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2390 2 509 510 511 515 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2391 3 124 510 511 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2392 4 124 510 511 515 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2393 1 510 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2394 3 510 511 512 272 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2395 2 515 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2396 4 515 511 512 272 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2397 1 511 512 513 508 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2398 2 511 512 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2399 3 272 512 513 508 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2400 4 272 512 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2401 1 522 517 518 519 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2402 2 522 517 518 523 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2403 3 180 517 518 519 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2404 4 180 517 518 523 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2405 1 518 517 522 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2406 2 518 517 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2407 3 180 517 522 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2408 4 180 517 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2409 1 517 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2410 3 517 518 519 317 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2411 2 523 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2412 4 523 518 519 317 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2413 1 518 519 520 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2414 2 518 519 520 524 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2415 3 317 519 520 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2416 4 317 519 520 524 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2417 1 519 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2418 3 519 520 521 36 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2419 2 524 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2420 4 524 520 521 36 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2421 1 520 521 522 517 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2422 2 520 521 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2423 3 36 521 522 517 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2424 4 36 521 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2425 1 531 526 527 528 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2426 2 531 526 527 532 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2427 3 334 526 527 528 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2428 4 334 526 527 532 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2429 1 527 526 531 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2430 2 527 526 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2431 3 334 526 531 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2432 4 334 526 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2433 1 526 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2434 3 526 527 528 85 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2435 2 532 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2436 4 532 527 528 85 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2437 1 527 528 529 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2438 2 527 528 529 533 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2439 3 85 528 529 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2440 4 85 528 529 533 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2441 1 528 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2442 3 528 529 530 158 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2443 2 533 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2444 4 533 529 530 158 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2445 1 529 530 531 526 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2446 2 529 530 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2447 3 158 530 531 526 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2448 4 158 530 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2449 1 540 535 536 537 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2450 2 540 535 536 541 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2451 3 345 535 536 537 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2452 4 345 535 536 541 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2453 1 536 535 540 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2454 2 536 535 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2455 3 345 535 540 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2456 4 345 535 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2457 1 535 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2458 3 535 536 537 22 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2459 2 541 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2460 4 541 536 537 22 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2461 1 536 537 538 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2462 2 536 537 538 542 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2463 3 22 537 538 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2464 4 22 537 538 542 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2465 1 537 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2466 3 537 538 539 99 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2467 2 542 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2468 4 542 538 539 99 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2469 1 538 539 540 535 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2470 2 538 539 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2471 3 99 539 540 535 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2472 4 99 539 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2473 1 549 544 545 546 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2474 2 549 544 545 550 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2475 3 127 544 545 546 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2476 4 127 544 545 550 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2477 1 545 544 549 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2478 2 545 544 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2479 3 127 544 549 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2480 4 127 544 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2481 1 544 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2482 3 544 545 546 300 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2483 2 550 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2484 4 550 545 546 300 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2485 1 545 546 547 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2486 2 545 546 547 551 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2487 3 300 546 547 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2488 4 300 546 547 551 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2489 1 546 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2490 3 546 547 548 62 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2491 2 551 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2492 4 551 547 548 62 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2493 1 547 548 549 544 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2494 2 547 548 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2495 3 62 548 549 544 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2496 4 62 548 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2497 1 558 553 554 555 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2498 2 558 553 554 559 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2499 3 440 553 554 555 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2500 4 440 553 554 559 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2501 1 554 553 558 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2502 2 554 553 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2503 3 440 553 558 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2504 4 440 553 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2505 1 553 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2506 3 553 554 555 295 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2507 2 559 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2508 4 559 554 555 295 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2509 1 554 555 556 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2510 2 554 555 556 560 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2511 3 295 555 556 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2512 4 295 555 556 560 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2513 1 555 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2514 3 555 556 557 314 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2515 2 560 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2516 4 560 556 557 314 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2517 1 556 557 558 553 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2518 2 556 557 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2519 3 314 557 558 553 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2520 4 314 557 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2521 1 567 562 563 564 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2522 2 567 562 563 568 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2523 3 398 562 563 564 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2524 4 398 562 563 568 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2525 1 563 562 567 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2526 2 563 562 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2527 3 398 562 567 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2528 4 398 562 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2529 1 562 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2530 3 562 563 564 342 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2531 2 568 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2532 4 568 563 564 342 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2533 1 563 564 565 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2534 2 563 564 565 569 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2535 3 342 564 565 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2536 4 342 564 565 569 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2537 1 564 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2538 3 564 565 566 266 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2539 2 569 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2540 4 569 565 566 266 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2541 1 565 566 567 562 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2542 2 565 566 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2543 3 266 566 567 562 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2544 4 266 566 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2545 1 576 571 572 573 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2546 2 576 571 572 577 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2547 3 337 571 572 573 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2548 4 337 571 572 577 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2549 1 572 571 576 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2550 2 572 571 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2551 3 337 571 576 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2552 4 337 571 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2553 1 571 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2554 3 571 572 573 420 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2555 2 577 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2556 4 577 572 573 420 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2557 1 572 573 574 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2558 2 572 573 574 578 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2559 3 420 573 574 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2560 4 420 573 574 578 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2561 1 573 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2562 3 573 574 575 249 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2563 2 578 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2564 4 578 574 575 249 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2565 1 574 575 576 571 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2566 2 574 575 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2567 3 249 575 576 571 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2568 4 249 575 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2569 1 585 580 581 582 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2570 2 585 580 581 586 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2571 3 409 580 581 582 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2572 4 409 580 581 586 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2573 1 581 580 585 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2574 2 581 580 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2575 3 409 580 585 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2576 4 409 580 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2577 1 580 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2578 3 580 581 582 303 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2579 2 586 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2580 4 586 581 582 303 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2581 1 581 582 583 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2582 2 581 582 583 587 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2583 3 303 582 583 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2584 4 303 582 583 587 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2585 1 582 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2586 3 582 583 584 226 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2587 2 587 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2588 4 587 583 584 226 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2589 1 583 584 585 580 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2590 2 583 584 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2591 3 226 584 585 580 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2592 4 226 584 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2593 1 594 589 590 591 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2594 2 594 589 590 595 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2595 3 443 589 590 591 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2596 4 443 589 590 595 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2597 1 590 589 594 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2598 2 590 589 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2599 3 443 589 594 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2600 4 443 589 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2601 1 589 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2602 3 589 590 591 91 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2603 2 595 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2604 4 595 590 591 91 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2605 1 590 591 592 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2606 2 590 591 592 596 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2607 3 91 591 592 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2608 4 91 591 592 596 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2609 1 591 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2610 3 591 592 593 144 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2611 2 596 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2612 4 596 592 593 144 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2613 1 592 593 594 589 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2614 2 592 593 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2615 3 144 593 594 589 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2616 4 144 593 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2617 1 603 598 599 600 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2618 2 603 598 599 604 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2619 3 200 598 599 600 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2620 4 200 598 599 604 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2621 1 599 598 603 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2622 2 599 598 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2623 3 200 598 603 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2624 4 200 598 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2625 1 598 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2626 3 598 599 600 68 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2627 2 604 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2628 4 604 599 600 68 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2629 1 599 600 601 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2630 2 599 600 601 605 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2631 3 68 600 601 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2632 4 68 600 601 605 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2633 1 600 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2634 3 600 601 602 401 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2635 2 605 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2636 4 605 601 602 401 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2637 1 601 602 603 598 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2638 2 601 602 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2639 3 401 602 603 598 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2640 4 401 602 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2641 1 612 607 608 609 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2642 2 612 607 608 613 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2643 3 423 607 608 609 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2644 4 423 607 608 613 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2645 1 608 607 612 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2646 2 608 607 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2647 3 423 607 612 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2648 4 423 607 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2649 1 607 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2650 3 607 608 609 42 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2651 2 613 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2652 4 613 608 609 42 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2653 1 608 609 610 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2654 2 608 609 610 614 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2655 3 42 609 610 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2656 4 42 609 610 614 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2657 1 609 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2658 3 609 610 611 169 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2659 2 614 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2660 4 614 610 611 169 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2661 1 610 611 612 607 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2662 2 610 611 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2663 3 169 611 612 607 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2664 4 169 611 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2665 1 621 616 617 618 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2666 2 621 616 617 622 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2667 3 113 616 617 618 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2668 4 113 616 617 622 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2669 1 617 616 621 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2670 2 617 616 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2671 3 113 616 621 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2672 4 113 616 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2673 1 616 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2674 3 616 617 618 16 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2675 2 622 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2676 4 622 617 618 16 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2677 1 617 618 619 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2678 2 617 618 619 623 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2679 3 16 618 619 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2680 4 16 618 619 623 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2681 1 618 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2682 3 618 619 620 406 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2683 2 623 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2684 4 623 619 620 406 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2685 1 619 620 621 616 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2686 2 619 620 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2687 3 406 620 621 616 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2688 4 406 620 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + +Impropers + + 1 1 1 2 6 240 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 2 2 2 1 3 7 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 3 1 3 2 4 351 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 4 2 4 3 5 8 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 5 1 5 4 6 412 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 6 2 6 1 5 9 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 7 3 13 12 14 380 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 8 3 16 15 17 618 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 9 3 19 18 20 230 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 10 3 22 21 23 537 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 11 1 24 25 29 217 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 12 2 25 24 26 30 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 13 1 26 25 27 323 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 14 2 27 26 28 31 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 15 1 28 27 29 429 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 16 2 29 24 28 32 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 17 3 36 35 37 521 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 18 3 39 38 40 207 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 19 3 42 41 43 609 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 20 3 45 44 46 373 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 21 1 47 48 52 306 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 22 2 48 47 49 53 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 23 1 49 48 50 286 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 24 2 50 49 51 54 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 25 1 51 50 52 395 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 26 2 52 47 51 55 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 27 3 59 58 60 274 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 28 3 62 61 63 548 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 29 3 65 64 66 364 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 30 3 68 67 69 600 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 31 1 70 71 75 328 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 32 2 71 70 72 76 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 33 1 72 71 73 269 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 34 2 73 72 74 77 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 35 1 74 73 75 437 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 36 2 75 70 74 78 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 37 3 82 81 83 255 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 38 3 85 84 86 528 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 39 3 88 87 89 357 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 40 3 91 90 92 591 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 41 3 96 95 97 499 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 42 3 99 98 100 539 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 43 3 102 101 103 375 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 44 3 105 104 106 463 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 45 3 110 109 111 508 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 46 3 113 112 114 616 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 47 3 116 115 117 251 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 48 3 119 118 120 465 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 49 3 124 123 125 510 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 50 3 127 126 128 544 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 51 3 130 129 131 355 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 52 3 133 132 134 449 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 53 3 138 137 139 456 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 54 3 141 140 142 228 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 55 3 144 143 145 593 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 56 3 147 146 148 483 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 57 3 152 151 153 454 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 58 3 155 154 156 366 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 59 3 158 157 159 530 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 60 3 161 160 162 490 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 61 3 166 165 167 494 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 62 3 169 168 170 611 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 63 3 172 171 173 276 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 64 3 175 174 176 476 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 65 3 180 179 181 517 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 66 3 183 182 184 485 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 67 3 186 185 187 474 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 68 3 189 188 190 382 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 69 3 194 193 195 445 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 70 3 197 196 198 205 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 71 3 200 199 201 598 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 72 3 203 202 204 503 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 73 1 205 206 210 197 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 74 2 206 205 207 211 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 75 1 207 206 208 39 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 76 2 208 207 209 212 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 77 1 209 208 210 415 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 78 2 210 205 209 213 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 79 3 217 216 218 24 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 80 3 220 219 221 501 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 81 3 223 222 224 472 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 82 3 226 225 227 584 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 83 1 228 229 233 141 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 84 2 229 228 230 234 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 85 1 230 229 231 19 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 86 2 231 230 232 235 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 87 1 232 231 233 426 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 88 2 233 228 232 236 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 89 3 240 239 241 1 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 90 3 243 242 244 481 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 91 3 246 245 247 467 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 92 3 249 248 250 575 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 93 1 251 252 256 116 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 94 2 252 251 253 257 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 95 1 253 252 254 392 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 96 2 254 253 255 258 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 97 1 255 254 256 82 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 98 2 256 251 255 259 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 99 3 263 262 264 458 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 100 3 266 265 267 566 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 101 3 269 268 270 72 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 102 3 272 271 273 512 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 103 1 274 275 279 59 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 104 2 275 274 276 280 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 105 1 276 275 277 172 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 106 2 277 276 278 281 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 107 1 278 277 279 434 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 108 2 279 274 278 282 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 109 3 286 285 287 49 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 110 3 289 288 290 492 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 111 3 292 291 293 447 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 112 3 295 294 296 555 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 113 3 300 299 301 546 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 114 3 303 302 304 582 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 115 3 306 305 307 47 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 116 3 309 308 310 371 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 117 3 314 313 315 557 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 118 3 317 316 318 519 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 119 3 320 319 321 362 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 120 3 323 322 324 26 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 121 3 328 327 329 70 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 122 3 331 330 332 384 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 123 3 334 333 335 526 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 124 3 337 336 338 571 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 125 3 342 341 343 564 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 126 3 345 344 346 535 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 127 3 348 347 349 353 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 128 3 351 350 352 3 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 129 1 353 354 358 348 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 130 2 354 353 355 359 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 131 1 355 354 356 130 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 132 2 356 355 357 360 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 133 1 357 356 358 88 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 134 2 358 353 357 361 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 135 1 362 363 367 320 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 136 2 363 362 364 368 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 137 1 364 363 365 65 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 138 2 365 364 366 369 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 139 1 366 365 367 155 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 140 2 367 362 366 370 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 141 1 371 372 376 309 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 142 2 372 371 373 377 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 143 1 373 372 374 45 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 144 2 374 373 375 378 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 145 1 375 374 376 102 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 146 2 376 371 375 379 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 147 1 380 381 385 13 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 148 2 381 380 382 386 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 149 1 382 381 383 189 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 150 2 383 382 384 387 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 151 1 384 383 385 331 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 152 2 385 380 384 388 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 153 3 392 391 393 253 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 154 3 395 394 396 51 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 155 3 398 397 399 562 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 156 3 401 400 402 602 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 157 3 406 405 407 620 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 158 3 409 408 410 580 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 159 3 412 411 413 5 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 160 3 415 414 416 209 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 161 3 420 419 421 573 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 162 3 423 422 424 607 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 163 3 426 425 427 232 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 164 3 429 428 430 28 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 165 3 434 433 435 278 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 166 3 437 436 438 74 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 167 3 440 439 441 553 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 168 3 443 442 444 589 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 169 1 445 446 450 194 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 170 2 446 445 447 451 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 171 1 447 446 448 292 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 172 2 448 447 449 452 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 173 1 449 448 450 133 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 174 2 450 445 449 453 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 175 1 454 455 459 152 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 176 2 455 454 456 460 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 177 1 456 455 457 138 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 178 2 457 456 458 461 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 179 1 458 457 459 263 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 180 2 459 454 458 462 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 181 1 463 464 468 105 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 182 2 464 463 465 469 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 183 1 465 464 466 119 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 184 2 466 465 467 470 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 185 1 467 466 468 246 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 186 2 468 463 467 471 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 187 1 472 473 477 223 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 188 2 473 472 474 478 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 189 1 474 473 475 186 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 190 2 475 474 476 479 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 191 1 476 475 477 175 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 192 2 477 472 476 480 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 193 1 481 482 486 243 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 194 2 482 481 483 487 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 195 1 483 482 484 147 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 196 2 484 483 485 488 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 197 1 485 484 486 183 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 198 2 486 481 485 489 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 199 1 490 491 495 161 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 200 2 491 490 492 496 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 201 1 492 491 493 289 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 202 2 493 492 494 497 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 203 1 494 493 495 166 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 204 2 495 490 494 498 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 205 1 499 500 504 96 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 206 2 500 499 501 505 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 207 1 501 500 502 220 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 208 2 502 501 503 506 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 209 1 503 502 504 203 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 210 2 504 499 503 507 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 211 1 508 509 513 110 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 212 2 509 508 510 514 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 213 1 510 509 511 124 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 214 2 511 510 512 515 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 215 1 512 511 513 272 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 216 2 513 508 512 516 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 217 1 517 518 522 180 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 218 2 518 517 519 523 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 219 1 519 518 520 317 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 220 2 520 519 521 524 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 221 1 521 520 522 36 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 222 2 522 517 521 525 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 223 1 526 527 531 334 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 224 2 527 526 528 532 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 225 1 528 527 529 85 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 226 2 529 528 530 533 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 227 1 530 529 531 158 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 228 2 531 526 530 534 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 229 1 535 536 540 345 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 230 2 536 535 537 541 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 231 1 537 536 538 22 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 232 2 538 537 539 542 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 233 1 539 538 540 99 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 234 2 540 535 539 543 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 235 1 544 545 549 127 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 236 2 545 544 546 550 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 237 1 546 545 547 300 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 238 2 547 546 548 551 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 239 1 548 547 549 62 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 240 2 549 544 548 552 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 241 1 553 554 558 440 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 242 2 554 553 555 559 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 243 1 555 554 556 295 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 244 2 556 555 557 560 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 245 1 557 556 558 314 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 246 2 558 553 557 561 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 247 1 562 563 567 398 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 248 2 563 562 564 568 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 249 1 564 563 565 342 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 250 2 565 564 566 569 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 251 1 566 565 567 266 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 252 2 567 562 566 570 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 253 1 571 572 576 337 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 254 2 572 571 573 577 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 255 1 573 572 574 420 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 256 2 574 573 575 578 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 257 1 575 574 576 249 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 258 2 576 571 575 579 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 259 1 580 581 585 409 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 260 2 581 580 582 586 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 261 1 582 581 583 303 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 262 2 583 582 584 587 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 263 1 584 583 585 226 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 264 2 585 580 584 588 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 265 1 589 590 594 443 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 266 2 590 589 591 595 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 267 1 591 590 592 91 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 268 2 592 591 593 596 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 269 1 593 592 594 144 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 270 2 594 589 593 597 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 271 1 598 599 603 200 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 272 2 599 598 600 604 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 273 1 600 599 601 68 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 274 2 601 600 602 605 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 275 1 602 601 603 401 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 276 2 603 598 602 606 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 277 1 607 608 612 423 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 278 2 608 607 609 613 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 279 1 609 608 610 42 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 280 2 610 609 611 614 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 281 1 611 610 612 169 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 282 2 612 607 611 615 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 283 1 616 617 621 113 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 284 2 617 616 618 622 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 285 1 618 617 619 16 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 286 2 619 618 620 623 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 287 1 620 619 621 406 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 288 2 621 616 620 624 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + diff --git a/examples/USER/mofff/in.hkust1 b/examples/USER/mofff/in.hkust1 new file mode 100644 index 0000000000..cd37cbeb89 --- /dev/null +++ b/examples/USER/mofff/in.hkust1 @@ -0,0 +1,93 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/examples/USER/mofff/in.hkust1_long b/examples/USER/mofff/in.hkust1_long new file mode 100644 index 0000000000..5c1c7426ff --- /dev/null +++ b/examples/USER/mofff/in.hkust1_long @@ -0,0 +1,94 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 new file mode 100644 index 0000000000..13074b5054 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 new file mode 100644 index 0000000000..bba6ff5c2e --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.205e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 new file mode 100644 index 0000000000..8f5d33c067 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 new file mode 100644 index 0000000000..8201f7da00 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.139e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/quip/in.gap b/examples/USER/quip/in.gap index 37667e39b9..dd049a4737 100644 --- a/examples/USER/quip/in.gap +++ b/examples/USER/quip/in.gap @@ -17,6 +17,6 @@ fix 1 all nve thermo 10 timestep 0.001 -dump 1 all custom 10 dump.gap id fx fy fz +#dump 1 all custom 10 dump.gap id fx fy fz run 40 diff --git a/examples/USER/quip/in.molecular b/examples/USER/quip/in.molecular index 24d21d6762..4253399d7c 100644 --- a/examples/USER/quip/in.molecular +++ b/examples/USER/quip/in.molecular @@ -1,7 +1,6 @@ units metal atom_style full boundary p p p -processors 1 1 1 timestep 0.0001 # 0.1 fs read_data methane-box-8.data @@ -28,7 +27,7 @@ pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) -pair_coeff * * quip ip.parms.SW.xml "IP SW" 14 1 +pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none diff --git a/examples/USER/quip/in.sw b/examples/USER/quip/in.sw index c1367ac805..aaa4217b2f 100644 --- a/examples/USER/quip/in.sw +++ b/examples/USER/quip/in.sw @@ -10,6 +10,7 @@ read_data data_sw pair_style quip pair_coeff * * sw_example.xml "IP SW" 14 +velocity all create 10.0 355311 neighbor 0.3 bin neigh_modify delay 10 @@ -17,6 +18,6 @@ fix 1 all nve thermo 10 timestep 0.001 -dump 1 all custom 10 dump.sw id fx fy fz +#dump 1 all custom 10 dump.sw id fx fy fz -run 1 +run 100 diff --git a/examples/USER/quip/log.24Jul17.gap.g++.1 b/examples/USER/quip/log.24Jul17.gap.g++.1 new file mode 100644 index 0000000000..348f2ae0cc --- /dev/null +++ b/examples/USER/quip/log.24Jul17.gap.g++.1 @@ -0,0 +1,76 @@ +LAMMPS (24 Jul 2017) + using 1 OpenMP thread(s) per MPI task +# Test of GAP potential for Si system + +units metal +boundary p p p + +atom_style atomic + +read_data data_gap + orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 64 atoms + +pair_style quip +pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14 + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +#dump 1 all custom 10 dump.gap id fx fy fz + +run 40 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3 + ghost atom cutoff = 4.3 + binsize = 2.15, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair quip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.689 | 2.689 | 2.689 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10412.677 0 -10412.677 -107490.01 + 10 173.98393 -10414.096 0 -10412.679 -91270.969 + 20 417.38493 -10416.08 0 -10412.681 -42816.133 + 30 434.34789 -10416.217 0 -10412.68 2459.83 + 40 423.05899 -10416.124 0 -10412.679 22936.209 +Loop time of 1.83555 on 1 procs for 40 steps with 64 atoms + +Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s +98.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 99.96 +Neigh | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 +Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 +Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 +Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 +Other | | 0.0001223 | | | 0.01 + +Nlocal: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 303 ave 303 max 303 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1080 ave 1080 max 1080 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1080 +Ave neighs/atom = 16.875 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/quip/log.24Jul17.gap.g++.4 b/examples/USER/quip/log.24Jul17.gap.g++.4 new file mode 100644 index 0000000000..a8127148b5 --- /dev/null +++ b/examples/USER/quip/log.24Jul17.gap.g++.4 @@ -0,0 +1,76 @@ +LAMMPS (24 Jul 2017) + using 1 OpenMP thread(s) per MPI task +# Test of GAP potential for Si system + +units metal +boundary p p p + +atom_style atomic + +read_data data_gap + orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 64 atoms + +pair_style quip +pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14 + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +#dump 1 all custom 10 dump.gap id fx fy fz + +run 40 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3 + ghost atom cutoff = 4.3 + binsize = 2.15, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair quip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.685 | 2.779 | 3.06 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10412.677 0 -10412.677 -107490.01 + 10 173.98393 -10414.096 0 -10412.679 -91270.969 + 20 417.38493 -10416.08 0 -10412.681 -42816.133 + 30 434.34789 -10416.217 0 -10412.68 2459.83 + 40 423.05899 -10416.124 0 -10412.679 22936.209 +Loop time of 0.837345 on 4 procs for 40 steps with 64 atoms + +Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.73144 | 0.79214 | 0.83586 | 4.3 | 94.60 +Neigh | 5.7936e-05 | 6.5327e-05 | 7.1049e-05 | 0.0 | 0.01 +Comm | 0.00085807 | 0.044631 | 0.10532 | 18.0 | 5.33 +Output | 0.00013208 | 0.00013494 | 0.00013733 | 0.0 | 0.02 +Modify | 6.0558e-05 | 7.8678e-05 | 9.5129e-05 | 0.0 | 0.01 +Other | | 0.0002971 | | | 0.04 + +Nlocal: 16 ave 18 max 14 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 174 ave 182 max 167 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 270 ave 294 max 237 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 1080 +Ave neighs/atom = 16.875 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/quip/log.24Jul17.molecular.g++.1 b/examples/USER/quip/log.24Jul17.molecular.g++.1 new file mode 100644 index 0000000000..28fc63579b --- /dev/null +++ b/examples/USER/quip/log.24Jul17.molecular.g++.1 @@ -0,0 +1,130 @@ +LAMMPS (24 Jul 2017) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style full +boundary p p p +timestep 0.0001 # 0.1 fs + +read_data methane-box-8.data + orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 40 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 32 bonds + reading angles ... + 48 angles + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + +# DISCLAIMER: This potential mixes parameters from methane and silane +# potentials and is NOT intended to be a realistic representation of either +# system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, +# including the use of separate 'special_bonds' settings. + +pair_style hybrid/overlay lj/cut 8.0 quip + +# exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, +# since that would not flag 1-2, 1-3, and 1-4 pairs in lj/cut +special_bonds lj/coul 0.999999999 0.999999999 0.999999999 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + +# Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) +# Coulomb interactions ommitted for simplicity +pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT +pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC +pair_coeff 1 2 lj/cut 0.0019295487 2.95 +pair_modify shift no +# change exclusion settings for lj/cut only: exclude bonded pairs +pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 + +# Intramolecular +# Tell QUIP to pretend this is silane (which is covered by the parameter file) +pair_coeff * * quip sw_example.xml "IP SW" 14 1 +bond_style none +angle_style none + +fix 1 all nve + +# Include diagnostics that allow us to compare to a pure QUIP run +compute equip all pair quip +compute evdw all pair lj/cut +compute vir all pressure NULL virial + +thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip +thermo 1 + +# dump 1 all custom 1 dump.molecular id type x y z fx fy fz +# dump_modify 1 sort id + +run 10 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair quip, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.288 | 8.288 | 8.288 Mbytes +Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip + 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 + 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 + 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 + 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 + 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 + 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 + 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 + 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 + 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 + 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 + 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 +Loop time of 0.0537777 on 1 procs for 10 steps with 40 atoms + +Performance: 1.607 ns/day, 14.938 hours/ns, 185.951 timesteps/s +90.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.053478 | 0.053478 | 0.053478 | 0.0 | 99.44 +Bond | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.14 +Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.34 +Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 +Other | | 2.122e-05 | | | 0.04 + +Nlocal: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1175 ave 1175 max 1175 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4768 ave 4768 max 4768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 9536 ave 9536 max 9536 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9536 +Ave neighs/atom = 238.4 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/quip/log.24Jul17.molecular.g++.4 b/examples/USER/quip/log.24Jul17.molecular.g++.4 new file mode 100644 index 0000000000..a8be8e77bb --- /dev/null +++ b/examples/USER/quip/log.24Jul17.molecular.g++.4 @@ -0,0 +1,130 @@ +LAMMPS (24 Jul 2017) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style full +boundary p p p +timestep 0.0001 # 0.1 fs + +read_data methane-box-8.data + orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 40 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 32 bonds + reading angles ... + 48 angles + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + +# DISCLAIMER: This potential mixes parameters from methane and silane +# potentials and is NOT intended to be a realistic representation of either +# system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, +# including the use of separate 'special_bonds' settings. + +pair_style hybrid/overlay lj/cut 8.0 quip + +# exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, +# since that would not flag 1-2, 1-3, and 1-4 pairs in lj/cut +special_bonds lj/coul 0.999999999 0.999999999 0.999999999 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + +# Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) +# Coulomb interactions ommitted for simplicity +pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT +pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC +pair_coeff 1 2 lj/cut 0.0019295487 2.95 +pair_modify shift no +# change exclusion settings for lj/cut only: exclude bonded pairs +pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 + +# Intramolecular +# Tell QUIP to pretend this is silane (which is covered by the parameter file) +pair_coeff * * quip sw_example.xml "IP SW" 14 1 +bond_style none +angle_style none + +fix 1 all nve + +# Include diagnostics that allow us to compare to a pure QUIP run +compute equip all pair quip +compute evdw all pair lj/cut +compute vir all pressure NULL virial + +thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip +thermo 1 + +# dump 1 all custom 1 dump.molecular id type x y z fx fy fz +# dump_modify 1 sort id + +run 10 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair quip, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.26 | 8.386 | 8.762 Mbytes +Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip + 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 + 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 + 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 + 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 + 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 + 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 + 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 + 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 + 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 + 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 + 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 +Loop time of 0.0506847 on 4 procs for 10 steps with 40 atoms + +Performance: 1.705 ns/day, 14.079 hours/ns, 197.298 timesteps/s +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.04216 | 0.045656 | 0.049349 | 1.2 | 90.08 +Bond | 1.9073e-06 | 2.4438e-06 | 2.861e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00068545 | 0.004438 | 0.0079191 | 3.9 | 8.76 +Output | 0.00048304 | 0.00053334 | 0.00060964 | 0.0 | 1.05 +Modify | 1.1444e-05 | 1.4424e-05 | 1.9312e-05 | 0.0 | 0.03 +Other | | 4.047e-05 | | | 0.08 + +Nlocal: 10 ave 15 max 6 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 878 ave 948 max 812 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 1192 ave 1764 max 731 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 2384 ave 3527 max 1439 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 9536 +Ave neighs/atom = 238.4 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/quip/log.24Jul17.sw.g++.1 b/examples/USER/quip/log.24Jul17.sw.g++.1 new file mode 100644 index 0000000000..c8115f4cfc --- /dev/null +++ b/examples/USER/quip/log.24Jul17.sw.g++.1 @@ -0,0 +1,83 @@ +LAMMPS (24 Jul 2017) + using 1 OpenMP thread(s) per MPI task +# Test of SW potential for Si system + +units metal +boundary p p p + +atom_style atomic + +read_data data_sw + orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8 atoms + +pair_style quip +pair_coeff * * sw_example.xml "IP SW" 14 + +velocity all create 10.0 355311 +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +#dump 1 all custom 10 dump.sw id fx fy fz + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2258 + ghost atom cutoff = 4.2258 + binsize = 2.1129, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair quip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.684 | 2.684 | 2.684 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 10 -34.68 0 -34.670952 32.206289 + 10 4.5659178 -34.675073 0 -34.670942 46.253731 + 20 1.606683 -34.672391 0 -34.670937 44.736892 + 30 6.7007748 -34.677011 0 -34.670948 16.403049 + 40 5.682757 -34.676087 0 -34.670945 18.696408 + 50 2.2140716 -34.672942 0 -34.670939 37.592282 + 60 5.0475382 -34.675512 0 -34.670944 37.331666 + 70 7.0990979 -34.677369 0 -34.670946 40.533757 + 80 5.7306189 -34.676128 0 -34.670943 47.748813 + 90 5.0895648 -34.675549 0 -34.670944 38.092721 + 100 4.1070919 -34.674659 0 -34.670943 28.737864 +Loop time of 0.384233 on 1 procs for 100 steps with 8 atoms + +Performance: 22.486 ns/day, 1.067 hours/ns, 260.259 timesteps/s +94.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38365 | 0.38365 | 0.38365 | 0.0 | 99.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.05 +Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.04 +Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 +Other | | 0.0001957 | | | 0.05 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 162 ave 162 max 162 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 128 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/quip/log.24Jul17.sw.g++.4 b/examples/USER/quip/log.24Jul17.sw.g++.4 new file mode 100644 index 0000000000..d7306c7055 --- /dev/null +++ b/examples/USER/quip/log.24Jul17.sw.g++.4 @@ -0,0 +1,83 @@ +LAMMPS (24 Jul 2017) + using 1 OpenMP thread(s) per MPI task +# Test of SW potential for Si system + +units metal +boundary p p p + +atom_style atomic + +read_data data_sw + orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8 atoms + +pair_style quip +pair_coeff * * sw_example.xml "IP SW" 14 + +velocity all create 10.0 355311 +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +#dump 1 all custom 10 dump.sw id fx fy fz + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.2258 + ghost atom cutoff = 4.2258 + binsize = 2.1129, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair quip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.698 | 2.698 | 2.698 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 10 -34.68 0 -34.670952 32.206289 + 10 4.5659178 -34.675073 0 -34.670942 46.253731 + 20 1.606683 -34.672391 0 -34.670937 44.736892 + 30 6.7007748 -34.677011 0 -34.670948 16.403049 + 40 5.682757 -34.676087 0 -34.670945 18.696408 + 50 2.2140716 -34.672942 0 -34.670939 37.592282 + 60 5.0475382 -34.675512 0 -34.670944 37.331666 + 70 7.0990979 -34.677369 0 -34.670946 40.533757 + 80 5.7306189 -34.676128 0 -34.670943 47.748813 + 90 5.0895648 -34.675549 0 -34.670944 38.092721 + 100 4.1070919 -34.674659 0 -34.670943 28.737864 +Loop time of 0.423803 on 4 procs for 100 steps with 8 atoms + +Performance: 20.387 ns/day, 1.177 hours/ns, 235.959 timesteps/s +90.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.39332 | 0.40011 | 0.40704 | 0.8 | 94.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.015632 | 0.022605 | 0.029425 | 3.3 | 5.33 +Output | 0.00025702 | 0.00028491 | 0.00035429 | 0.0 | 0.07 +Modify | 7.3671e-05 | 8.1897e-05 | 8.9884e-05 | 0.0 | 0.02 +Other | | 0.0007259 | | | 0.17 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 113 ave 113 max 113 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 128 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/uef/README b/examples/USER/uef/README new file mode 100644 index 0000000000..aaf53fa2a1 --- /dev/null +++ b/examples/USER/uef/README @@ -0,0 +1,19 @@ +This directory contains two short example scripts for the USER-UEF +package. + + +nvt_uniaxial: + A simulation of a WCA fluid under constant volume uniaxial strain + with stretching in the z direction, compression in the x and y + directions.The xx, yy and zz components of the pressure tensor are + written to the log file. The simulation conditions are the same + used in the paper by Thomas Hunt [http://arxiv.org/abs/1310.3905] + and should yield an zz pressure near 5 and xx/yy pressures near 10. + +npt_biaxial: + A simulation of a WCA fluid under stress-controlled biaxial strain + with stretching in the x and y directions, compression in the z + direction. The zz stress is controlled using the ext keyword in fix + npt/uef. The xx yy and zz components of the pressure tensor are + written to the log file. The simulations conditions should yield + xx/yy pressures near 5 and zz pressure near 10 diff --git a/examples/USER/uef/npt_biaxial/data.wca b/examples/USER/uef/npt_biaxial/data.wca new file mode 100644 index 0000000000..889ba4d2f2 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/data.wca @@ -0,0 +1,1022 @@ +LAMMPS data file via write_data, version 14 May 2016, timestep = 400000 + +500 atoms +1 atom types + +0.0000000000000000e+00 8.3979809569125372e+00 xlo xhi +0.0000000000000000e+00 8.3979809569125372e+00 ylo yhi +0.0000000000000000e+00 8.3979809569125372e+00 zlo zhi + +Masses + +1 1 + +Pair Coeffs # lj/cut + +1 1 1 + +Atoms # atomic + +7 1 2.4137737201272674e-01 2.0017433398687118e-01 3.6157393311703534e-02 2 1 2 +398 1 1.6739594898193126e+00 3.0313452824803544e-01 5.7986723161362197e-01 -3 0 1 +173 1 6.1370793327804556e+00 4.4978954867119525e-01 3.6568951377817088e-01 -4 1 0 +462 1 7.8754716784931862e+00 5.2908038473333074e-01 7.9185633743762940e-01 1 1 -2 +383 1 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-1.4405372913769463e+00 -1.2161267905238037e-01 -7.1275775203655271e-03 +66 -2.2455608800065441e-01 -5.5194985983545303e-02 -2.9031971555487707e-01 +371 2.8693892522161785e-01 -1.3942754264578394e-01 4.1638095135795372e-01 +186 -2.5542578648985415e-01 -2.7435394726950046e-01 1.6931522427410683e+00 +413 5.6007135922818607e-01 1.2189064363493711e-01 -7.5271223366515216e-01 diff --git a/examples/USER/uef/npt_biaxial/in.npt_biaxial b/examples/USER/uef/npt_biaxial/in.npt_biaxial new file mode 100644 index 0000000000..152054fce6 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/in.npt_biaxial @@ -0,0 +1,31 @@ +# biaxial NPT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + +# these commads show the different methods that may be used to impose +# a constant stress through isotropic or anisotropic coupling +fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z +#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 new file mode 100644 index 0000000000..e6d3b30cdb --- /dev/null +++ b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 @@ -0,0 +1,284 @@ +LAMMPS (22 Sep 2017) +# biaxial NPT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +# these commads show the different methods that may be used to impose +# a constant stress through isotropic or anisotropic coupling +fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z +#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 7.9020345 7.303289 14.733929 + 100 8.3214325 8.385843 13.166247 + 150 5.7168419 5.6083988 9.7224198 + 200 3.8875348 4.0840705 7.9912973 + 250 4.2933724 4.2410519 7.7200953 + 300 4.5452314 4.2434949 8.6709832 + 350 5.446489 5.6166962 11.300536 + 400 6.0682558 5.7787878 12.106852 + 450 5.3884296 5.5066688 9.9100012 + 500 4.8046418 4.7115986 9.9769201 + 550 4.9043933 4.6240966 9.319336 + 600 4.6843238 4.9571246 9.5325487 + 650 5.1952989 5.195648 9.6187047 + 700 5.4163364 5.2938289 10.136655 + 750 5.6723178 5.0670261 11.415221 + 800 5.9379901 5.6402916 10.815209 + 850 5.0695389 5.3021432 10.742859 + 900 4.6498962 4.7111912 9.8453523 + 950 4.4811641 5.170132 9.421765 + 1000 4.7501483 4.2420772 9.3510803 + 1050 4.5973379 5.2046799 9.8632975 + 1100 4.7879562 4.9051316 9.8658626 + 1150 5.0528771 5.5048545 10.110913 + 1200 4.9926563 5.2482081 9.9610863 + 1250 4.8476232 4.8498859 9.5752989 + 1300 5.2932038 5.0594534 10.869545 + 1350 5.4720421 5.0830442 10.69386 + 1400 4.8175566 4.9863651 10.041898 + 1450 4.6307145 4.5615459 9.231299 + 1500 5.0296259 4.5433558 8.7180513 + 1550 4.8708444 5.1601014 10.256791 + 1600 5.5098593 5.316773 10.224386 + 1650 5.5055907 5.0516814 10.272037 + 1700 4.6965552 5.2436628 9.8272905 + 1750 5.0212307 4.740601 8.9738802 + 1800 4.7756351 5.199734 9.9929449 + 1850 4.7107092 5.177203 10.580427 + 1900 5.0935608 4.5286844 9.3036832 + 1950 4.8035855 4.894359 9.4423987 + 2000 4.5643937 4.7480477 9.4384251 + 2050 4.9314701 4.990414 10.151815 + 2100 5.9828824 5.8188026 12.262691 + 2150 5.5337303 5.4598468 10.136112 + 2200 4.892172 4.8699674 9.1629905 + 2250 4.5680591 4.5740533 9.5633545 + 2300 5.0023535 4.3948659 8.9645774 + 2350 5.2533056 4.9803884 10.255653 + 2400 5.3330196 5.3888322 10.021617 + 2450 5.2095527 4.8765336 10.135381 + 2500 5.221153 5.2974568 10.2493 + 2550 5.385331 5.0801192 10.490479 + 2600 5.3274988 5.0253548 10.147587 + 2650 4.718677 5.2710337 9.7549521 + 2700 4.5811521 4.6083971 8.1923164 + 2750 4.4743752 4.3319737 8.8690805 + 2800 5.0215013 5.2262961 9.8627954 + 2850 6.1005107 5.5994942 11.170661 + 2900 5.9673524 5.362124 10.401699 + 2950 5.5400849 5.7523993 10.292536 + 3000 4.9202636 5.1210431 10.125839 + 3050 4.5286487 5.3586164 9.8634322 + 3100 4.5719961 5.1615414 9.8027972 + 3150 5.4091919 4.8581943 9.96938 + 3200 5.522125 5.3564838 9.7638407 + 3250 4.9019062 5.2514758 9.2993079 + 3300 5.2375918 5.1439012 9.4313575 + 3350 4.750235 4.8692016 10.54193 + 3400 5.5793211 5.4184157 11.021389 + 3450 4.9022614 5.3166498 9.4629659 + 3500 4.6348617 4.4650979 9.0665548 + 3550 4.7922405 4.8961269 10.255446 + 3600 4.8914457 5.1158894 9.4736084 + 3650 5.062771 4.6725475 10.263484 + 3700 5.4842823 5.7793971 10.342915 + 3750 5.3136012 5.063065 10.398307 + 3800 4.9372149 4.9270414 9.5304748 + 3850 5.2144752 5.1716455 9.7575725 + 3900 5.0892665 5.1697057 9.918052 + 3950 5.1124507 5.354702 9.791366 + 4000 5.1255084 5.1143653 10.913101 + 4050 5.1891698 4.9913681 9.6871728 + 4100 4.7663368 4.2435014 8.3815668 + 4150 4.8060033 4.3415868 9.6553386 + 4200 4.8548303 4.8006768 9.5995801 + 4250 5.0976366 5.2683175 10.386444 + 4300 5.8921937 5.5134696 10.788143 + 4350 5.8323871 5.5255869 11.199128 + 4400 5.2464655 5.0005905 10.311055 + 4450 4.9264849 5.2499854 10.26702 + 4500 4.4431895 4.536981 8.7489096 + 4550 4.5180914 4.2080277 8.6525529 + 4600 5.1782188 5.1224059 10.683341 + 4650 5.4156233 4.8714464 10.473939 + 4700 5.3107669 5.224614 10.569391 + 4750 4.9538022 5.2509475 10.288918 + 4800 4.6976945 4.8107142 9.8299772 + 4850 5.1227936 5.0737571 10.440452 + 4900 4.7580514 4.6375995 9.1971008 + 4950 5.0647601 4.6470735 9.583131 + 5000 5.196231 5.7531491 10.409807 + 5050 5.6691323 5.7163652 12.335701 + 5100 5.3603738 5.4887106 10.961712 + 5150 4.455028 4.6494465 9.8096968 + 5200 4.7596912 4.4804896 9.3762885 + 5250 5.3144927 5.0113772 9.553101 + 5300 5.3445266 4.8262035 9.1220802 + 5350 5.1540657 5.5982676 10.765178 + 5400 5.1773418 5.2684381 10.452351 + 5450 4.8946859 5.3283747 9.8015564 + 5500 5.2009608 4.7183522 9.4558009 + 5550 5.4158589 5.5005458 10.539505 + 5600 4.7196831 5.4181991 9.6439249 + 5650 4.8333571 4.8601728 8.9350189 + 5700 5.4395698 4.9730096 10.669681 + 5750 5.2947443 5.6973259 10.020539 + 5800 5.4391993 5.5255143 10.264969 + 5850 4.9921388 5.2643827 10.217028 + 5900 5.0048643 4.7952641 8.9718929 + 5950 5.1843818 4.5987295 9.6858944 + 6000 5.0343993 4.946933 9.7436708 + 6050 4.6202714 5.3502658 10.752915 + 6100 5.6914422 5.3621964 10.281827 + 6150 5.1928763 5.9652686 10.923881 + 6200 5.0030409 5.2013891 10.056308 + 6250 4.9699876 5.2363753 9.9964211 + 6300 4.9129606 4.4558458 9.0419952 + 6350 4.6623958 4.4078264 8.528649 + 6400 4.9811441 5.1183207 10.261751 + 6450 5.3644017 5.5153937 10.401295 + 6500 5.6674981 5.7427566 11.928777 + 6550 5.1622364 5.3212928 10.067198 + 6600 4.5954278 5.1645397 10.16724 + 6650 4.9192712 5.0413326 9.95656 + 6700 4.6179845 4.5656214 9.3798952 + 6750 4.7287495 4.5071148 8.7890116 + 6800 4.8600442 4.8083512 10.245595 + 6850 5.0515531 5.1609272 10.553855 + 6900 5.1159742 5.1359869 10.594699 + 6950 4.8908884 5.0592418 9.5698704 + 7000 4.7654136 4.7530776 8.9439321 + 7050 4.779293 4.7534957 9.7244349 + 7100 5.2265831 5.6869073 10.32717 + 7150 5.4019177 5.15174 10.457567 + 7200 4.9817102 5.0596098 10.337574 + 7250 5.1836654 5.6065238 10.723108 + 7300 4.2916569 4.457143 8.5419099 + 7350 4.3906104 4.5439294 9.0805415 + 7400 4.998572 5.3386063 10.491418 + 7450 5.1109022 5.0506801 10.636116 + 7500 5.0248381 5.019932 10.217023 + 7550 5.0109265 5.1438717 9.9032426 + 7600 4.6628614 4.6204146 8.9459669 + 7650 4.8930717 5.0650009 10.049331 + 7700 4.9373454 5.6265835 10.210644 + 7750 5.5001067 5.3133253 10.667995 + 7800 5.0816102 5.0125753 10.591986 + 7850 4.9638046 5.1969015 9.9728333 + 7900 4.8438207 4.9217213 8.9978809 + 7950 4.7318805 4.6248537 8.6806596 + 8000 5.2808543 5.2892613 10.932535 + 8050 5.9609722 5.87087 10.47602 + 8100 5.2190231 5.6693244 11.244536 + 8150 5.3481127 5.2849903 10.222845 + 8200 4.7833053 4.7404657 9.2034474 + 8250 4.5461994 4.510467 10.294452 + 8300 4.6025175 4.8332817 8.7967546 + 8350 5.0389897 5.6642908 10.243402 + 8400 4.8414338 4.8925143 9.3653631 + 8450 5.5087429 4.7830361 10.831666 + 8500 5.2678146 5.1697789 9.9105782 + 8550 5.1211843 4.9097801 9.4165956 + 8600 5.8239149 5.0821022 10.803261 + 8650 5.3620154 5.5831747 11.16202 + 8700 5.1625813 4.8791404 10.537681 + 8750 4.5622461 5.0157549 10.013227 + 8800 4.4051517 5.0224553 9.6364273 + 8850 4.1711629 4.635617 8.5470244 + 8900 4.7049907 5.2458435 10.100728 + 8950 4.8568883 5.2360772 9.2306469 + 9000 5.0091899 5.2203574 10.718541 + 9050 5.1037824 4.9022451 10.24271 + 9100 5.0789015 4.9331454 9.173614 + 9150 5.3865455 5.3427553 11.40199 + 9200 5.5089482 5.9423232 10.976063 + 9250 5.1353552 5.0650262 10.040607 + 9300 4.6761948 4.9155175 9.6413722 + 9350 4.4780834 4.3934708 8.7049819 + 9400 4.2561799 4.7906324 9.046134 + 9450 5.6162819 5.2881846 9.9040868 + 9500 5.7554547 5.6111262 10.23849 + 9550 5.4230462 5.5656045 10.908006 + 9600 5.5045685 4.9818892 9.8929535 + 9650 5.0541481 5.0183351 9.5226021 + 9700 4.9712829 5.2395398 9.9996693 + 9750 5.0960017 5.4419775 10.914719 + 9800 5.0790688 5.6378474 10.00789 + 9850 4.9661747 5.114502 9.4585052 + 9900 5.0133498 4.7456254 9.4572653 + 9950 5.3318846 4.6643122 10.096292 + 10000 5.2227687 4.8924305 9.5894615 +Loop time of 4.78247 on 1 procs for 10000 steps with 500 atoms + +Performance: 903298.340 tau/day, 2090.968 timesteps/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.73894 | 0.73894 | 0.73894 | 0.0 | 15.45 +Neigh | 2.9092 | 2.9092 | 2.9092 | 0.0 | 60.83 +Comm | 0.32306 | 0.32306 | 0.32306 | 0.0 | 6.76 +Output | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.07 +Modify | 0.6959 | 0.6959 | 0.6959 | 0.0 | 14.55 +Other | | 0.112 | | | 2.34 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 905 ave 905 max 905 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3340 ave 3340 max 3340 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3340 +Ave neighs/atom = 6.68 +Neighbor list builds = 4580 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 new file mode 100644 index 0000000000..9be4413a96 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 @@ -0,0 +1,284 @@ +LAMMPS (22 Sep 2017) +# biaxial NPT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +# these commads show the different methods that may be used to impose +# a constant stress through isotropic or anisotropic coupling +fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z +#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 7.9020345 7.303289 14.733929 + 100 8.3214325 8.385843 13.166247 + 150 5.7168419 5.6083988 9.7224198 + 200 3.8875348 4.0840705 7.9912973 + 250 4.2933724 4.2410519 7.7200953 + 300 4.5452314 4.2434949 8.6709832 + 350 5.446489 5.6166962 11.300536 + 400 6.0682558 5.7787878 12.106852 + 450 5.3884296 5.5066688 9.9100012 + 500 4.8046418 4.7115986 9.9769201 + 550 4.9043933 4.6240966 9.319336 + 600 4.6843238 4.9571246 9.5325487 + 650 5.1952989 5.195648 9.6187047 + 700 5.4163364 5.2938289 10.136655 + 750 5.6723178 5.0670261 11.415221 + 800 5.9379901 5.6402916 10.815209 + 850 5.0695389 5.3021432 10.742859 + 900 4.6498961 4.7111912 9.8453524 + 950 4.4811637 5.1701321 9.4217645 + 1000 4.750149 4.2420768 9.3510788 + 1050 4.5973376 5.2046787 9.8633025 + 1100 4.7879517 4.9051339 9.8658578 + 1150 5.0528775 5.5048671 10.110905 + 1200 4.9926841 5.2482049 9.9610519 + 1250 4.8475836 4.8499116 9.5753651 + 1300 5.2930219 5.0593566 10.869335 + 1350 5.4722342 5.0830411 10.693439 + 1400 4.8165803 4.9851498 10.04213 + 1450 4.6276458 4.5642988 9.2306141 + 1500 5.0196773 4.5470773 8.7204145 + 1550 4.878246 5.1583406 10.263895 + 1600 5.4921049 5.3126759 10.274755 + 1650 5.4363266 5.1708866 9.9880665 + 1700 4.9186005 5.2841155 9.5911223 + 1750 4.9105668 4.7112031 8.9221295 + 1800 4.9833291 4.886821 9.6573393 + 1850 5.0729703 4.8331712 10.094971 + 1900 5.7220173 5.9330299 10.580261 + 1950 5.3176022 5.7140521 11.11604 + 2000 5.3247727 5.5172893 10.622834 + 2050 5.2055235 4.8768078 9.9819356 + 2100 4.4604981 4.1427844 7.8106592 + 2150 4.4406592 4.8264893 9.6662695 + 2200 5.2350836 5.1039145 10.36006 + 2250 5.3777857 5.3274609 11.357157 + 2300 5.4888334 5.9555482 10.76346 + 2350 4.6122564 4.7356468 9.0833059 + 2400 4.6670237 4.4895588 9.0619648 + 2450 4.2201177 4.2558397 9.4898835 + 2500 5.452448 5.4336384 10.50224 + 2550 5.012581 5.316158 10.324517 + 2600 5.0880279 5.1264772 10.085103 + 2650 4.8885834 5.2368982 9.6002032 + 2700 5.1549266 5.3419678 11.335447 + 2750 5.497105 5.3643445 9.9990393 + 2800 4.8826744 4.9875712 10.125435 + 2850 4.8617121 5.1282348 9.5629401 + 2900 4.7883446 4.6187804 9.0562496 + 2950 4.7656266 5.1293592 10.693811 + 3000 5.2676745 5.110172 9.3512146 + 3050 4.5749222 4.8413907 10.311305 + 3100 5.0794819 5.265009 9.1598496 + 3150 5.2078869 5.1879882 10.412548 + 3200 5.0187616 4.6226213 9.7266174 + 3250 5.1541897 4.5157063 9.8355764 + 3300 5.0721396 5.3545282 10.174356 + 3350 5.3984495 5.3222207 10.008886 + 3400 5.1263226 5.1189192 10.361534 + 3450 5.1251845 4.8312752 9.6546597 + 3500 5.1133696 5.2646289 10.320765 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5.6006507 4.8536828 10.283579 + 4950 5.155711 4.978634 10.58973 + 5000 5.0854607 4.9853307 9.2414296 + 5050 5.1098462 4.7349164 9.8739001 + 5100 5.1989395 5.0217416 9.8780949 + 5150 5.612116 5.2165007 10.338464 + 5200 5.0571356 5.3109846 10.685262 + 5250 5.4832657 5.0371665 8.9420853 + 5300 4.5312549 4.9629392 8.2478064 + 5350 5.1617038 5.0533699 10.452218 + 5400 5.7873394 5.6776926 11.926526 + 5450 5.7002516 5.243239 10.940265 + 5500 4.7896799 4.898544 10.163856 + 5550 4.9155627 4.9567495 9.4445476 + 5600 4.2447343 4.5045912 8.7732992 + 5650 5.070197 4.7343938 9.9908239 + 5700 4.9609446 5.0901934 10.812786 + 5750 5.4001631 5.5552888 10.085896 + 5800 5.4209837 4.7153245 9.6865245 + 5850 4.9801041 5.180338 9.8930439 + 5900 5.3423595 5.2341361 10.294159 + 5950 5.683047 5.6830131 10.24313 + 6000 5.0618789 5.4533644 10.713412 + 6050 5.4034888 4.6341621 10.031976 + 6100 5.1934299 4.7525347 9.1287151 + 6150 5.0092398 4.806931 10.024305 + 6200 5.3046516 5.3083532 9.6396223 + 6250 5.2824046 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+ 9000 5.4003802 4.9900303 10.550808 + 9050 4.9254643 5.0678701 10.24321 + 9100 4.9902263 4.9056928 9.0326566 + 9150 5.1003677 5.1555374 10.049056 + 9200 5.2358131 5.5834504 10.354698 + 9250 5.5781649 5.1188429 10.361369 + 9300 5.2100192 5.0737267 10.074694 + 9350 5.1462976 4.8010759 9.0279769 + 9400 5.0177693 5.4890092 10.03612 + 9450 5.2507957 5.541141 10.639854 + 9500 5.836784 4.9498236 10.288015 + 9550 5.4698183 5.8761209 10.979924 + 9600 5.0534023 5.0043428 10.436057 + 9650 4.3619773 4.5413125 9.047513 + 9700 4.3777508 4.7902251 8.9501908 + 9750 4.6851974 4.3152085 8.825764 + 9800 5.7312665 4.850913 10.247637 + 9850 6.2290614 5.5480801 10.934907 + 9900 6.0316892 6.1098926 11.562223 + 9950 5.6370814 5.3933342 11.148805 + 10000 4.6429923 5.0853156 9.4267693 +Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms + +Performance: 1409858.531 tau/day, 3263.561 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09 +Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85 +Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28 +Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14 +Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87 +Other | | 0.1464 | | | 4.78 + +Nlocal: 125 ave 130 max 122 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 459.75 ave 470 max 448 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 837 ave 867 max 811 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3348 +Ave neighs/atom = 6.696 +Neighbor list builds = 4589 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/data.wca b/examples/USER/uef/nvt_uniaxial/data.wca new file mode 100644 index 0000000000..889ba4d2f2 --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/data.wca @@ -0,0 +1,1022 @@ +LAMMPS data file via write_data, version 14 May 2016, timestep = 400000 + +500 atoms +1 atom types + +0.0000000000000000e+00 8.3979809569125372e+00 xlo xhi +0.0000000000000000e+00 8.3979809569125372e+00 ylo yhi +0.0000000000000000e+00 8.3979809569125372e+00 zlo zhi + +Masses + +1 1 + +Pair Coeffs # lj/cut + +1 1 1 + +Atoms # atomic + +7 1 2.4137737201272674e-01 2.0017433398687118e-01 3.6157393311703534e-02 2 1 2 +398 1 1.6739594898193126e+00 3.0313452824803544e-01 5.7986723161362197e-01 -3 0 1 +173 1 6.1370793327804556e+00 4.4978954867119525e-01 3.6568951377817088e-01 -4 1 0 +462 1 7.8754716784931862e+00 5.2908038473333074e-01 7.9185633743762940e-01 1 1 -2 +383 1 6.5373096080170212e-01 1.5337525983981986e+00 6.3208419126059423e-01 2 0 1 +288 1 1.9354124990672374e+00 1.3318105136786291e+00 3.6211635210084403e-01 -1 1 0 +303 1 2.9661308460819318e+00 1.1444058564802859e+00 6.5604777151148241e-01 -2 2 1 +491 1 7.1514675802966758e+00 1.3588685826107376e+00 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-2.7435394726950046e-01 1.6931522427410683e+00 +413 5.6007135922818607e-01 1.2189064363493711e-01 -7.5271223366515216e-01 diff --git a/examples/USER/uef/nvt_uniaxial/in.nvt_uniaxial b/examples/USER/uef/nvt_uniaxial/in.nvt_uniaxial new file mode 100644 index 0000000000..613f46935c --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/in.nvt_uniaxial @@ -0,0 +1,28 @@ +# uniaxial NVT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + +fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 new file mode 100644 index 0000000000..2c13448192 --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 @@ -0,0 +1,281 @@ +LAMMPS (22 Sep 2017) +# uniaxial NVT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 10.369902 10.999889 6.5437384 + 100 12.411384 13.145871 7.8892802 + 150 12.88182 12.114068 7.5155182 + 200 10.375571 10.979773 6.5624056 + 250 10.158901 10.251273 5.4525068 + 300 10.011314 9.8371382 5.4031393 + 350 9.4890008 9.7992108 5.054963 + 400 9.1715116 9.2647886 4.9600208 + 450 9.8495961 9.3353483 4.986786 + 500 9.5903809 8.576173 4.8252116 + 550 8.8057509 9.7152078 4.9089022 + 600 8.9743682 10.031277 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5.1684993 + 8850 9.8303571 9.7618932 5.1251259 + 8900 9.9238794 9.9654863 5.2999683 + 8950 10.851304 9.9682289 5.4133763 + 9000 9.5523794 9.1890766 5.1469144 + 9050 9.7461948 8.9611236 4.9490826 + 9100 10.138917 9.6757567 5.0473544 + 9150 9.4869835 9.4786575 5.0142464 + 9200 10.263518 10.079135 5.1493398 + 9250 9.8691684 9.0908275 5.3221203 + 9300 9.8586707 9.4177643 5.1525265 + 9350 9.3375816 9.9167208 5.4846207 + 9400 9.5603903 9.4813199 4.6237495 + 9450 10.30892 9.5217736 5.6163214 + 9500 9.327949 9.9831649 4.8923915 + 9550 9.8421656 9.3202702 5.3352046 + 9600 8.8543704 9.4556702 4.6430041 + 9650 10.103399 9.2161072 4.8658062 + 9700 9.507811 9.9647378 5.227369 + 9750 9.4988096 8.9942893 5.2491418 + 9800 9.8007958 9.234452 5.1740203 + 9850 9.6029685 10.076042 5.023107 + 9900 9.4035691 10.13782 5.2775777 + 9950 9.6517135 10.355994 5.3035779 + 10000 9.9157616 9.7741952 5.5269431 +Loop time of 3.47119 on 1 procs for 10000 steps with 500 atoms + +Performance: 1244529.812 tau/day, 2880.856 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 15.29 +Neigh | 2.219 | 2.219 | 2.219 | 0.0 | 63.93 +Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 6.30 +Output | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.08 +Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 12.09 +Other | | 0.08042 | | | 2.32 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 908 ave 908 max 908 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3489 ave 3489 max 3489 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3489 +Ave neighs/atom = 6.978 +Neighbor list builds = 4567 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 new file mode 100644 index 0000000000..276eb2f443 --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 @@ -0,0 +1,281 @@ +LAMMPS (22 Sep 2017) +# uniaxial NVT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 10.369902 10.999889 6.5437384 + 100 12.411384 13.145871 7.8892802 + 150 12.88182 12.114068 7.5155182 + 200 10.375571 10.979773 6.5624056 + 250 10.158901 10.251273 5.4525068 + 300 10.011314 9.8371382 5.4031393 + 350 9.4890008 9.7992108 5.054963 + 400 9.1715116 9.2647886 4.9600208 + 450 9.8495961 9.3353483 4.986786 + 500 9.5903809 8.576173 4.8252116 + 550 8.8057509 9.7152078 4.9089022 + 600 8.9743682 10.031277 4.8924072 + 650 10.233852 9.3059527 5.1977058 + 700 9.2361906 9.6439971 5.0923762 + 750 10.449751 9.5911465 5.2548714 + 800 9.8366858 9.9873885 4.9456956 + 850 10.266351 9.9620134 5.0602713 + 900 9.6325811 9.3910947 5.1466627 + 950 9.1911906 9.1518996 4.8275336 + 1000 9.2871726 9.8508561 5.2674079 + 1050 9.7052019 10.291782 5.1603609 + 1100 9.9425827 10.361848 5.5520588 + 1150 10.37757 10.265891 5.5997246 + 1200 9.6367069 10.354451 5.4138749 + 1250 9.2075006 9.1705136 4.9806417 + 1300 9.7126123 8.7247301 4.8528533 + 1350 10.146034 9.8319205 4.8958266 + 1400 9.19638 9.7052094 5.2332913 + 1450 9.4667073 8.9014702 4.7073387 + 1500 9.0949401 9.8381729 4.8904182 + 1550 10.068959 9.8096692 5.1613658 + 1600 10.131443 9.7086921 5.0913546 + 1650 9.9557572 9.9183989 5.2635245 + 1700 9.3820418 8.6135867 4.9395498 + 1750 8.9486365 9.3433293 5.2674469 + 1800 10.352322 10.354432 5.3335153 + 1850 8.9629784 9.6172224 5.0824828 + 1900 8.5429652 9.749815 5.1577895 + 1950 8.9828002 8.9631646 5.0948426 + 2000 9.4171989 9.7122117 5.1386251 + 2050 9.767299 9.6146113 4.8965319 + 2100 10.049399 10.02243 5.3856622 + 2150 9.2639644 10.09669 5.3020322 + 2200 9.1916162 10.841127 5.0271109 + 2250 9.9859708 8.519568 5.24568 + 2300 9.9462279 9.5850706 5.0632906 + 2350 9.8043011 9.7605126 5.3148323 + 2400 9.089818 9.6474522 5.0012486 + 2450 9.655874 9.3255636 4.8291262 + 2500 9.0259445 9.3074827 5.1593031 + 2550 9.1610478 9.7356492 5.0741161 + 2600 9.3153881 9.3936949 5.4830363 + 2650 9.6212696 9.598252 4.7172875 + 2700 9.318906 9.665656 5.1917527 + 2750 9.6613838 9.7106796 5.1843146 + 2800 10.231844 9.9407641 4.6940455 + 2850 10.008093 9.2781076 5.2624957 + 2900 10.464168 9.808666 5.1457978 + 2950 9.7080601 9.6972304 5.406456 + 3000 9.6851209 10.050737 5.1198394 + 3050 8.9093581 9.213428 5.233108 + 3100 8.8098921 9.6607476 4.9625331 + 3150 8.6608386 9.7503441 5.0737533 + 3200 9.7004403 9.6748778 5.0734462 + 3250 10.077054 10.318711 5.3233841 + 3300 10.63887 9.4901739 5.516542 + 3350 10.232909 9.3407073 5.4989967 + 3400 9.8854134 9.9542625 5.1982468 + 3450 9.9388203 9.3394716 4.8135833 + 3500 9.2514026 9.5857527 5.4605449 + 3550 8.3940282 9.0549836 4.6951548 + 3600 8.7696659 9.6262816 4.6302087 + 3650 9.0695173 8.8520895 5.0814723 + 3700 9.4700744 9.2777557 4.6825004 + 3750 9.0221844 9.3407486 5.3984156 + 3800 9.1478369 9.1420043 5.3024474 + 3850 9.2652818 9.700053 5.3355364 + 3900 10.248456 9.2480211 5.2375956 + 3950 9.8259922 9.6130415 5.5978761 + 4000 9.404877 9.7931698 5.3767927 + 4050 10.131713 9.7047295 5.2964594 + 4100 9.8128638 9.4253237 5.5308166 + 4150 10.25183 9.1333595 5.1957555 + 4200 10.449736 9.295762 4.7863033 + 4250 9.7304858 9.4482515 5.356439 + 4300 9.2773777 9.4110855 4.9879246 + 4350 8.9325082 9.3429549 5.0410132 + 4400 9.2603855 9.7905381 4.7436126 + 4450 8.7600443 9.9160722 5.196316 + 4500 9.0824514 10.036035 4.873051 + 4550 9.3884333 9.6644343 5.1154951 + 4600 9.8181676 9.6385118 5.3639835 + 4650 9.1574799 9.5386974 4.7487094 + 4700 10.275911 9.5383553 5.1084297 + 4750 9.2476854 9.3353591 5.4773008 + 4800 9.3422407 9.1931821 4.9210291 + 4850 9.9033126 9.6443642 5.1334553 + 4900 9.8469467 9.6836455 5.5101146 + 4950 10.211229 9.760253 5.0151668 + 5000 9.3256273 10.109873 5.4129479 + 5050 9.9704879 9.8504809 5.2191163 + 5100 9.4820718 9.711504 4.9633504 + 5150 9.2952171 9.6955742 5.3214246 + 5200 9.8400791 9.4763906 4.9149518 + 5250 10.080112 9.5634741 5.1701348 + 5300 9.4221014 9.8149742 5.3605931 + 5350 8.8228402 10.121343 5.3192212 + 5400 9.7318719 10.508763 5.0044083 + 5450 8.7429847 9.6583774 5.033313 + 5500 9.9243256 10.239521 5.2956506 + 5550 9.6088558 9.8555986 5.359257 + 5600 10.904352 10.72033 5.7874034 + 5650 9.4774477 9.7246962 5.596949 + 5700 9.8527139 9.2188245 4.6518586 + 5750 9.7932375 9.2763721 4.6663307 + 5800 9.5630073 9.1704583 5.4784197 + 5850 10.159996 9.5206168 5.0012706 + 5900 9.1667978 9.6891715 5.1959301 + 5950 9.2194131 9.2170699 5.1653264 + 6000 9.5917124 9.2038051 5.1004966 + 6050 9.4141124 9.9166471 5.0535712 + 6100 10.231166 9.7746591 5.2399634 + 6150 9.6054192 9.34446 5.0711646 + 6200 9.9279645 8.9546561 5.4698039 + 6250 9.1581437 8.95439 4.9336111 + 6300 8.9257232 9.0665473 5.188718 + 6350 9.7685695 9.0822789 4.8454457 + 6400 9.5140226 9.5073414 5.3420644 + 6450 9.5379198 9.3316002 5.1940338 + 6500 10.216584 9.8982859 5.2790157 + 6550 10.221286 10.913585 5.4521496 + 6600 10.925166 10.088055 5.2079758 + 6650 10.012501 9.3870455 5.1740433 + 6700 10.176139 9.4869588 5.3783369 + 6750 9.2819415 8.1431975 4.8256476 + 6800 9.790723 9.7932943 5.3602927 + 6850 9.1327199 9.8354267 5.1356642 + 6900 9.240909 9.3854618 5.1767268 + 6950 10.652806 9.4355671 5.1314851 + 7000 9.1676917 10.055501 5.2824651 + 7050 9.6486488 9.1063089 4.9596976 + 7100 9.3733678 9.5875095 5.0882285 + 7150 9.282243 9.354934 4.6752644 + 7200 8.7370777 10.1445 5.0217245 + 7250 9.563419 9.929442 5.1720916 + 7300 9.9128346 9.2426863 5.3595023 + 7350 9.9319949 9.9479477 5.4844629 + 7400 9.4671739 9.2380048 5.3274217 + 7450 9.7531193 9.4075641 4.9426738 + 7500 10.331422 9.4704554 5.3036636 + 7550 8.7724434 9.663179 4.9492563 + 7600 10.222748 9.1674852 4.8135992 + 7650 9.5288583 8.5866929 5.0342955 + 7700 8.8832847 8.8035037 4.6184473 + 7750 9.4847076 9.7969656 5.0035855 + 7800 9.2782486 9.1283641 5.3151299 + 7850 8.962989 8.7729872 5.0374817 + 7900 9.6336556 9.4975426 4.9832641 + 7950 10.125279 10.044247 5.2740873 + 8000 9.9705097 9.6925988 5.2344188 + 8050 9.7836318 9.5794261 4.9174534 + 8100 10.79561 10.04809 5.1604639 + 8150 9.7261726 10.372878 5.3083843 + 8200 10.338569 10.08189 5.6555172 + 8250 9.7833315 9.9834209 5.3790753 + 8300 9.5857944 9.6052323 5.0689289 + 8350 9.6706688 9.6189242 4.7725678 + 8400 10.570423 9.5786093 5.1894242 + 8450 9.6514599 10.168359 5.0733592 + 8500 10.273682 9.9179284 5.4014563 + 8550 9.3120287 10.146837 4.9895115 + 8600 9.511943 9.644112 5.462624 + 8650 10.380674 9.1117114 5.156727 + 8700 10.068596 8.7687113 5.1440814 + 8750 9.2484971 9.2477678 4.9318794 + 8800 9.7298469 8.9480303 5.1151321 + 8850 9.7299502 10.415138 4.7902908 + 8900 10.966912 10.732962 5.4793574 + 8950 10.328384 9.9501313 5.6238396 + 9000 9.7385041 9.8319224 5.1926497 + 9050 9.7971055 9.5740203 5.1111302 + 9100 9.7789727 9.9281901 5.1786549 + 9150 9.9306964 9.3360599 4.9524547 + 9200 9.8798841 10.240752 5.1691344 + 9250 10.185445 9.4934917 4.9188964 + 9300 8.9184663 8.9349408 4.8079511 + 9350 9.6552187 9.9846949 4.9619969 + 9400 10.304306 9.2298208 5.2822855 + 9450 9.8379613 10.041703 5.4186514 + 9500 10.221443 9.5342818 4.8929802 + 9550 9.9723047 10.072856 5.4169676 + 9600 9.3923879 9.2984387 5.4452785 + 9650 8.9072589 9.7482374 4.7835208 + 9700 9.8370121 10.205922 5.0385145 + 9750 9.4274542 9.4653248 5.6340681 + 9800 9.7668106 9.3265705 5.3154126 + 9850 10.422549 10.362922 5.361592 + 9900 9.6264407 9.9790162 5.6381052 + 9950 10.35018 9.8853593 5.2639184 + 10000 9.6190853 9.7903758 5.1583115 +Loop time of 1.32471 on 4 procs for 10000 steps with 500 atoms + +Performance: 3261084.476 tau/day, 7548.807 timesteps/s +98.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1301 | 0.13489 | 0.13886 | 0.9 | 10.18 +Neigh | 0.5654 | 0.575 | 0.5883 | 1.3 | 43.41 +Comm | 0.35135 | 0.37147 | 0.38856 | 2.4 | 28.04 +Output | 0.0028336 | 0.0032777 | 0.004292 | 1.0 | 0.25 +Modify | 0.16328 | 0.16711 | 0.17231 | 0.8 | 12.61 +Other | | 0.07297 | | | 5.51 + +Nlocal: 125 ave 128 max 122 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 477 ave 489 max 469 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 861 ave 877 max 848 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 3444 +Ave neighs/atom = 6.888 +Neighbor list builds = 4560 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/coreshell/in.coreshell.wolf b/examples/coreshell/in.coreshell.wolf new file mode 100644 index 0000000000..337057d0c8 --- /dev/null +++ b/examples/coreshell/in.coreshell.wolf @@ -0,0 +1,71 @@ +# Testsystem for core-shell model compared to Mitchel and Finchham +# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + +group cores type 1 2 +group shells type 3 4 + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +pair_style born/coul/wolf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press & + epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 diff --git a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 new file mode 100644 index 0000000000..35c30913fc --- /dev/null +++ b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 @@ -0,0 +1,190 @@ +LAMMPS (22 Sep 2017) +# Testsystem for core-shell model compared to Mitchel and Finchham +# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +pair_style born/coul/wolf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/wolf/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -637.41039 -677.06805 39.657659 1427 -21302.622 -677.06805 1.6320365 -678.70009 0 0 1.2935454e-14 3.3306691e-15 13990.5 + 50 -635.62711 -667.67134 32.044236 1153.0465 -4533.0717 -669.45724 37.76997 -707.22721 0 1.7858939 9.6844521 2.2001656 13990.5 + 100 -632.76337 -662.83035 30.066977 1081.8989 -3492.8736 -664.98454 39.197093 -704.18164 0 2.1541967 11.063962 2.1543406 13990.5 + 150 -630.82538 -663.70056 32.875182 1182.9464 -74.330324 -666.12202 46.263665 -712.38569 0 2.4214607 11.739683 2.7558416 13990.5 + 200 -629.1541 -664.54637 35.39227 1273.5187 -1707.5508 -666.87772 41.796197 -708.67391 0 2.3313445 10.594804 3.0025376 13990.5 + 250 -627.86587 -662.60879 34.742918 1250.1531 -1258.7537 -665.21416 43.017024 -708.23118 0 2.6053655 10.576999 1.8400986 13990.5 + 300 -627.10755 -664.12897 37.021419 1332.1403 -1891.3466 -666.39618 40.769593 -707.16577 0 2.2672094 9.412943 1.2434258 13990.5 + 350 -626.27558 -665.04303 38.767448 1394.9676 -1436.8514 -667.47081 41.854746 -709.32556 0 2.4277827 10.304721 1.977594 13990.5 + 400 -625.55098 -661.86388 36.312896 1306.6455 -331.92076 -664.4632 44.426542 -708.88975 0 2.599325 11.081635 2.1734468 13990.5 + 450 -624.88626 -661.07359 36.187328 1302.1272 -2325.834 -663.6031 39.662697 -703.26579 0 2.5295037 9.9810051 1.3068929 13990.5 + 500 -623.87093 -660.24145 36.370525 1308.7192 410.85324 -662.86944 45.869201 -708.73864 0 2.6279856 10.592785 1.8162326 13990.5 +Loop time of 11.7065 on 1 procs for 500 steps with 432 atoms + +Performance: 7.381 ns/day, 3.252 hours/ns, 42.711 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.535 | 11.535 | 11.535 | 0.0 | 98.54 +Bond | 0.001443 | 0.001443 | 0.001443 | 0.0 | 0.01 +Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.94 +Comm | 0.048796 | 0.048796 | 0.048796 | 0.0 | 0.42 +Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 +Modify | 0.0067511 | 0.0067511 | 0.0067511 | 0.0 | 0.06 +Other | | 0.004243 | | | 0.04 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9328 ave 9328 max 9328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297280 ave 297280 max 297280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297280 +Ave neighs/atom = 688.148 +Ave special neighs/atom = 1 +Neighbor list builds = 21 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -623.87093 -660.24145 36.370525 1308.7192 410.85324 -662.86944 45.869201 -708.73864 0 2.6279856 10.592785 1.8162326 13990.5 + 550 -623.95762 -659.99899 36.041371 1296.8752 -442.62446 -662.68699 44.004419 -706.69141 0 2.6879934 10.936057 1.7358509 13990.5 + 600 -624.04214 -661.21748 37.175332 1337.6785 47.615854 -663.76133 45.009742 -708.77107 0 2.5438549 11.431366 2.1185464 13990.5 + 650 -623.98279 -661.85255 37.86976 1362.6661 -1708.3823 -664.31138 40.933446 -705.24482 0 2.4588298 9.7960191 1.4159904 13990.5 + 700 -624.02941 -661.57484 37.54543 1350.9958 -124.09512 -663.95322 44.666402 -708.61962 0 2.3783801 10.518712 2.0854584 13990.5 + 750 -624.03935 -661.11619 37.076837 1334.1344 -1163.2721 -663.82553 42.1219 -705.94743 0 2.7093404 10.634859 1.9381654 13990.5 + 800 -623.98709 -659.43647 35.44938 1275.5737 -285.65702 -662.23782 44.650233 -706.88805 0 2.8013482 11.83459 3.4506407 13990.5 + 850 -623.96081 -661.77923 37.818422 1360.8188 -814.33212 -664.38161 42.860208 -707.24181 0 2.6023728 10.766451 2.9211132 13990.5 + 900 -623.96136 -662.98419 39.022831 1404.157 308.13105 -665.65877 45.053188 -710.71195 0 2.6745786 11.028799 1.8494322 13990.5 + 950 -623.91048 -660.63828 36.7278 1321.575 -445.31526 -663.79806 43.94833 -707.74639 0 3.1597729 11.852051 1.8238458 13990.5 + 1000 -623.90541 -661.03474 37.129332 1336.0233 522.57958 -663.50212 45.863261 -709.36538 0 2.4673781 10.949291 1.8614095 13990.5 + 1050 -624.01134 -660.99076 36.979422 1330.6291 -1710.2829 -663.67762 41.056102 -704.73372 0 2.6868521 10.86533 2.2154165 13990.5 + 1100 -624.02639 -660.86661 36.840225 1325.6204 1151.0236 -663.5066 47.207185 -710.71378 0 2.6399847 11.298044 1.8900703 13990.5 + 1150 -624.04418 -661.29819 37.254006 1340.5094 161.09847 -663.73735 45.222561 -708.95991 0 2.4391651 11.261119 2.2245673 13990.5 + 1200 -624.08628 -662.39932 38.313043 1378.6168 -1405.0927 -664.93121 41.728112 -706.65933 0 2.5318927 10.458041 2.1153159 13990.5 + 1250 -624.03036 -661.25661 37.226248 1339.5106 63.407721 -663.72719 45.086961 -708.81415 0 2.4705832 11.766021 2.2297809 13990.5 + 1300 -623.97475 -661.55998 37.585229 1352.4278 -763.66781 -663.80645 42.870244 -706.6767 0 2.2464703 10.098322 1.7614596 13990.5 + 1350 -623.93123 -660.30786 36.376631 1308.9389 -2389.8052 -663.04725 39.749029 -702.79628 0 2.7393936 10.879364 2.6622521 13990.5 + 1400 -623.86468 -658.44644 34.581765 1244.3543 2262.7586 -660.95368 50.10608 -711.05976 0 2.5072434 11.528291 1.7861906 13990.5 + 1450 -623.85494 -661.47216 37.617217 1353.5789 -1435.0174 -664.13587 41.701767 -705.83764 0 2.6637191 11.297444 2.0038345 13990.5 + 1500 -623.79928 -659.70124 35.901959 1291.8588 -198.39562 -662.57415 44.358482 -706.93263 0 2.872907 11.075746 2.2821286 13990.5 +Loop time of 23.4119 on 1 procs for 1000 steps with 432 atoms + +Performance: 7.381 ns/day, 3.252 hours/ns, 42.713 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.069 | 23.069 | 23.069 | 0.0 | 98.54 +Bond | 0.0029275 | 0.0029275 | 0.0029275 | 0.0 | 0.01 +Neigh | 0.22821 | 0.22821 | 0.22821 | 0.0 | 0.97 +Comm | 0.097941 | 0.097941 | 0.097941 | 0.0 | 0.42 +Output | 0.00074033 | 0.00074033 | 0.00074033 | 0.0 | 0.00 +Modify | 0.0042015 | 0.0042015 | 0.0042015 | 0.0 | 0.02 +Other | | 0.00865 | | | 0.04 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9388 ave 9388 max 9388 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297212 ave 297212 max 297212 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297212 +Ave neighs/atom = 687.991 +Ave special neighs/atom = 1 +Neighbor list builds = 45 +Dangerous builds = 0 +Total wall time: 0:00:35 diff --git a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 new file mode 100644 index 0000000000..84f854cf67 --- /dev/null +++ b/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 @@ -0,0 +1,190 @@ +LAMMPS (22 Sep 2017) +# Testsystem for core-shell model compared to Mitchel and Finchham +# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +pair_style born/coul/wolf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/wolf/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Per MPI rank memory allocation (min/avg/max) = 6.881 | 6.881 | 6.881 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -637.41039 -677.06805 39.657659 1427 -21302.622 -677.06805 1.6320365 -678.70009 0 0 1.3530839e-14 3.6429193e-15 13990.5 + 50 -635.62704 -667.67108 32.044047 1153.0397 -4532.6842 -669.45828 37.771018 -707.2293 0 1.787201 9.6848095 2.2028349 13990.5 + 100 -632.76343 -662.83014 30.066711 1081.8893 -3493.0827 -664.98212 39.195967 -704.17809 0 2.151977 11.060773 2.1578583 13990.5 + 150 -630.82533 -663.70172 32.876385 1182.9897 -75.706974 -666.12608 46.261038 -712.38712 0 2.4243598 11.746728 2.7663319 13990.5 + 200 -629.15463 -664.55009 35.395466 1273.6337 -1707.9185 -666.88117 41.794868 -708.67604 0 2.331082 10.596229 3.0031523 13990.5 + 250 -627.86625 -662.60876 34.742511 1250.1384 -1263.5726 -665.214 43.005742 -708.21974 0 2.6052329 10.572641 1.841604 13990.5 + 300 -627.10829 -664.12159 37.013298 1331.8481 -1884.8587 -666.39136 40.786141 -707.1775 0 2.2697693 9.4160685 1.2472271 13990.5 + 350 -626.2729 -665.01858 38.745682 1394.1844 -1433.1302 -667.44315 41.864785 -709.30793 0 2.4245625 10.312641 1.9815612 13990.5 + 400 -625.54274 -661.84438 36.301638 1306.2404 -355.45544 -664.4483 44.370671 -708.81897 0 2.6039276 11.076154 2.1819703 13990.5 + 450 -624.88802 -661.12299 36.234964 1303.8413 -2356.6101 -663.6463 39.57847 -703.22477 0 2.523314 9.8995886 1.3113549 13990.5 + 500 -623.86344 -660.20235 36.338906 1307.5814 462.72862 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 +Loop time of 4.63313 on 4 procs for 500 steps with 432 atoms + +Performance: 18.648 ns/day, 1.287 hours/ns, 107.919 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8133 | 3.5934 | 4.4255 | 36.3 | 77.56 +Bond | 0.00042245 | 0.00050305 | 0.00059825 | 0.0 | 0.01 +Neigh | 0.0411 | 0.041561 | 0.04202 | 0.2 | 0.90 +Comm | 0.15622 | 0.9884 | 1.7686 | 69.2 | 21.33 +Output | 0.00028311 | 0.00031345 | 0.00040011 | 0.0 | 0.01 +Modify | 0.0039899 | 0.00403 | 0.0040654 | 0.0 | 0.09 +Other | | 0.004911 | | | 0.11 + +Nlocal: 108 ave 112 max 106 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 6531.75 ave 6611 max 6460 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 74316.2 ave 75641 max 72780 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 297265 +Ave neighs/atom = 688.113 +Ave special neighs/atom = 1 +Neighbor list builds = 21 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 6.884 | 7.01 | 7.138 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -623.86344 -660.20235 36.338906 1307.5814 462.72862 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 + 550 -623.95339 -660.07946 36.126069 1299.9229 -362.67288 -662.8047 44.180832 -706.98553 0 2.725239 11.07199 2.0461377 13990.5 + 600 -624.04508 -661.27298 37.227902 1339.5701 110.39823 -663.90927 45.166569 -709.07584 0 2.6362911 11.747923 2.1846828 13990.5 + 650 -623.9608 -661.50573 37.544934 1350.9779 -1594.4701 -663.91531 41.226571 -705.14188 0 2.4095736 10.022027 1.6264014 13990.5 + 700 -624.00658 -663.55636 39.549777 1423.1181 -588.9804 -665.88666 43.124023 -709.01068 0 2.3302979 9.924587 2.1027837 13990.5 + 750 -623.99813 -659.97695 35.978816 1294.6243 -364.1415 -662.75959 43.973556 -706.73315 0 2.782646 11.487832 1.8799695 13990.5 + 800 -624.01235 -661.04908 37.036728 1332.6911 -85.655852 -663.49204 44.570117 -708.06215 0 2.4429547 11.213149 1.6792926 13990.5 + 850 -624.02581 -659.39933 35.373519 1272.844 -1090.9179 -662.11969 42.375064 -704.49476 0 2.7203673 11.214629 2.2907474 13990.5 + 900 -624.09244 -663.33386 39.241421 1412.0225 303.76207 -666.00593 45.332458 -711.33839 0 2.6720667 11.897188 2.0599033 13990.5 + 950 -624.04544 -661.11578 37.070341 1333.9007 1637.6438 -663.61305 48.65892 -712.27197 0 2.49727 12.343774 2.429225 13990.5 + 1000 -623.95457 -661.51816 37.563586 1351.6491 -851.77182 -663.83594 42.813468 -706.64941 0 2.317782 10.251422 1.6922864 13990.5 + 1050 -623.98731 -662.01988 38.032562 1368.5242 -2123.9075 -664.72609 39.917382 -704.64348 0 2.706218 9.600838 1.7365559 13990.5 + 1100 -623.9653 -659.32023 35.354929 1272.1751 -436.90576 -662.14454 44.057776 -706.20232 0 2.8243167 11.267546 2.6807602 13990.5 + 1150 -624.02273 -665.13902 41.116293 1479.486 -128.13268 -667.4769 44.013761 -711.49066 0 2.3378768 10.406604 1.5102324 13990.5 + 1200 -623.97328 -663.08042 39.107135 1407.1905 -539.63284 -665.67946 43.319308 -708.99877 0 2.599042 10.632657 1.4608707 13990.5 + 1250 -623.92529 -661.81902 37.893723 1363.5284 1708.0621 -664.63624 48.396874 -713.03311 0 2.8172251 11.369352 1.8836979 13990.5 + 1300 -623.99283 -662.19734 38.204509 1374.7114 -820.77291 -664.34556 42.656202 -707.00176 0 2.1482151 10.186898 1.7081329 13990.5 + 1350 -623.99798 -658.70752 34.709535 1248.9519 776.28486 -662.01647 46.925412 -708.94188 0 3.3089536 12.457581 2.5027978 13990.5 + 1400 -623.96941 -662.15959 38.190183 1374.1959 880.21756 -664.90452 46.628183 -711.5327 0 2.7449282 11.918894 3.0466188 13990.5 + 1450 -623.95068 -662.25435 38.303671 1378.2795 -391.56711 -664.7631 43.644066 -708.40716 0 2.5087493 10.465803 1.8744864 13990.5 + 1500 -624.00637 -661.48756 37.481185 1348.684 430.69453 -664.32151 45.704366 -710.02587 0 2.8339501 11.650821 2.0752813 13990.5 +Loop time of 6.7003 on 4 procs for 1000 steps with 432 atoms + +Performance: 25.790 ns/day, 0.931 hours/ns, 149.247 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.9613 | 6.0752 | 6.2064 | 4.1 | 90.67 +Bond | 0.00087095 | 0.00088993 | 0.00091671 | 0.0 | 0.01 +Neigh | 0.06494 | 0.064964 | 0.064987 | 0.0 | 0.97 +Comm | 0.41743 | 0.54863 | 0.6626 | 13.8 | 8.19 +Output | 0.00053867 | 0.00059268 | 0.00074867 | 0.0 | 0.01 +Modify | 0.0013288 | 0.0013592 | 0.0013841 | 0.1 | 0.02 +Other | | 0.008613 | | | 0.13 + +Nlocal: 108 ave 116 max 102 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 6504.5 ave 6624 max 6380 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 74267 ave 79230 max 70993 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 297068 +Ave neighs/atom = 687.657 +Ave special neighs/atom = 1 +Neighbor list builds = 45 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/gcmc/in.gcmc.co2 b/examples/gcmc/in.gcmc.co2 index d11ef72fdd..bb6916fc48 100644 --- a/examples/gcmc/in.gcmc.co2 +++ b/examples/gcmc/in.gcmc.co2 @@ -58,15 +58,24 @@ timestep 1.0 # rigid constraints with thermostat -fix myrigidnvt all rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol +fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol fix_modify myrigidnvt dynamic/dof no # gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & +fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic co2 var carbon +group oxygen dynamic co2 var oxygen +variable nC equal count(carbon) +variable nO equal count(oxygen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) @@ -74,7 +83,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO thermo 1000 # run diff --git a/examples/gcmc/in.gcmc.h2o b/examples/gcmc/in.gcmc.h2o index 7ffaafa975..2c03b1ab78 100644 --- a/examples/gcmc/in.gcmc.h2o +++ b/examples/gcmc/in.gcmc.h2o @@ -72,6 +72,15 @@ variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & h2omol tfac_insert ${tfac} group h2o shake wshake +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +group hydrogen dynamic all var hydrogen +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) @@ -79,7 +88,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH thermo 1000 # run diff --git a/examples/gcmc/in.gcmc.lj b/examples/gcmc/in.gcmc.lj index fc9afdb7f8..a1c7c6eb10 100644 --- a/examples/gcmc/in.gcmc.lj +++ b/examples/gcmc/in.gcmc.lj @@ -29,9 +29,19 @@ create_box 1 box pair_coeff * * 1.0 1.0 mass * 1.0 +# we recommend setting up a dedicated group for gcmc + +group gcmcgroup type 1 + # gcmc -fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} +fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} + +# atom count + +variable type1 atom "type==1" +group type1 dynamic gcmcgroup var type1 +variable n1 equal count(type1) # averaging @@ -40,10 +50,11 @@ variable p equal press variable nugget equal 1.0e-8 variable lambda equal 1.0 variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat variable rhoav equal f_ave[1] variable pav equal f_ave[2] variable muexav equal f_ave[3] +variable n1av equal f_ave[4] # output @@ -51,7 +62,7 @@ variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget}) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av thermo 1000 # run diff --git a/examples/gcmc/log.6Jul17.gcmc.co2.g++.1 b/examples/gcmc/log.23Oct17.gcmc.co2.g++.1 similarity index 81% rename from examples/gcmc/log.6Jul17.gcmc.co2.g++.1 rename to examples/gcmc/log.23Oct17.gcmc.co2.g++.1 index f9e494c43f..e7b7c6afda 100644 --- a/examples/gcmc/log.6Jul17.gcmc.co2.g++.1 +++ b/examples/gcmc/log.23Oct17.gcmc.co2.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # GCMC for CO2 molecular fluid, rigid/small/nvt dynamics # Rigid CO2 TraPPE model @@ -46,6 +46,7 @@ Read molecule co2mol: 0 impropers with 0 types create_atoms 0 box mol co2mol 464563 units box Created 24 atoms + Time spent = 0.00196958 secs # rigid CO2 TraPPE model @@ -87,6 +88,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic all var carbon +dynamic group carbon defined +group oxygen dynamic all var oxygen +dynamic group oxygen defined +variable nC equal count(carbon) +variable nO equal count(oxygen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) @@ -94,7 +106,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO thermo 1000 # run @@ -124,45 +136,45 @@ Neighbor list info ... stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO + 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16 WARNING: Using kspace solver on system with no charge (../kspace.cpp:289) - 1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 - 2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 - 3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 - 4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0 - 5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0 - 6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0 - 7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0 - 8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0 - 9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0 - 10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0 - 11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0 - 12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0 - 13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0 - 14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0 - 15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0 - 16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0 - 17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0 - 18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0 - 19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0 - 20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0 -Loop time of 20.153 on 1 procs for 20000 steps with 30 atoms + 1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 8 16 + 2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 10 20 + 3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 7 14 + 4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0 9 18 + 5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0 9 18 + 6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0 10 20 + 7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0 12 24 + 8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0 8 16 + 9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0 1 2 + 10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0 13 26 + 11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0 11 22 + 12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0 0 0 + 13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0 2 4 + 14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0 5 10 + 15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0 9 18 + 16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0 12 24 + 17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0 10 20 + 18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0 3 6 + 19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0 8 16 + 20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0 10 20 +Loop time of 20.6928 on 1 procs for 20000 steps with 30 atoms -Performance: 85.744 ns/day, 0.280 hours/ns, 992.408 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 83.507 ns/day, 0.287 hours/ns, 966.519 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.5352 | 2.5352 | 2.5352 | 0.0 | 12.58 -Bond | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.13 -Kspace | 0.25 | 0.25 | 0.25 | 0.0 | 1.24 -Neigh | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.51 -Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 1.14 -Output | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.01 -Modify | 16.957 | 16.957 | 16.957 | 0.0 | 84.14 -Other | | 0.05061 | | | 0.25 +Pair | 2.5462 | 2.5462 | 2.5462 | 0.0 | 12.30 +Bond | 0.029783 | 0.029783 | 0.029783 | 0.0 | 0.14 +Kspace | 0.26167 | 0.26167 | 0.26167 | 0.0 | 1.26 +Neigh | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.52 +Comm | 0.23409 | 0.23409 | 0.23409 | 0.0 | 1.13 +Output | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.01 +Modify | 17.458 | 17.458 | 17.458 | 0.0 | 84.37 +Other | | 0.05433 | | | 0.26 Nlocal: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/gcmc/log.6Jul17.gcmc.co2.g++.4 b/examples/gcmc/log.23Oct17.gcmc.co2.g++.4 similarity index 81% rename from examples/gcmc/log.6Jul17.gcmc.co2.g++.4 rename to examples/gcmc/log.23Oct17.gcmc.co2.g++.4 index 0df25430d2..b344c7b068 100644 --- a/examples/gcmc/log.6Jul17.gcmc.co2.g++.4 +++ b/examples/gcmc/log.23Oct17.gcmc.co2.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # GCMC for CO2 molecular fluid, rigid/small/nvt dynamics # Rigid CO2 TraPPE model @@ -46,6 +46,7 @@ Read molecule co2mol: 0 impropers with 0 types create_atoms 0 box mol co2mol 464563 units box Created 24 atoms + Time spent = 0.00261331 secs # rigid CO2 TraPPE model @@ -87,6 +88,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic all var carbon +dynamic group carbon defined +group oxygen dynamic all var oxygen +dynamic group oxygen defined +variable nC equal count(carbon) +variable nO equal count(oxygen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) @@ -94,7 +106,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO thermo 1000 # run @@ -124,45 +136,45 @@ Neighbor list info ... stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO + 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 8 16 WARNING: Using kspace solver on system with no charge (../kspace.cpp:289) - 1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 - 2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 - 3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 - 4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 - 5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0 - 6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0 - 7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0 - 8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0 - 9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0 - 10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0 - 11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0 - 12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0 - 13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0 - 14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0 - 15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0 - 16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0 - 17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0 - 18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0 - 19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0 - 20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0 -Loop time of 31.8386 on 4 procs for 20000 steps with 45 atoms + 1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 5 10 + 2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 3 6 + 3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 13 26 + 4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 14 28 + 5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0 14 28 + 6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0 15 30 + 7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0 15 30 + 8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0 13 26 + 9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0 15 30 + 10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0 14 28 + 11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0 15 30 + 12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0 15 30 + 13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0 15 30 + 14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0 14 28 + 15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0 14 28 + 16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0 14 28 + 17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0 14 28 + 18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0 15 30 + 19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0 15 30 + 20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0 15 30 +Loop time of 32.4481 on 4 procs for 20000 steps with 45 atoms -Performance: 54.274 ns/day, 0.442 hours/ns, 628.168 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 53.254 ns/day, 0.451 hours/ns, 616.369 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1546 | 1.6687 | 2.1338 | 29.5 | 5.24 -Bond | 0.019769 | 0.020369 | 0.02132 | 0.4 | 0.06 -Kspace | 0.53392 | 0.99911 | 1.5116 | 37.8 | 3.14 -Neigh | 0.06737 | 0.067842 | 0.068412 | 0.2 | 0.21 -Comm | 1.9408 | 1.9582 | 1.9733 | 1.1 | 6.15 -Output | 0.0019503 | 0.0020472 | 0.0022476 | 0.3 | 0.01 -Modify | 26.974 | 26.99 | 27.001 | 0.2 | 84.77 -Other | | 0.1322 | | | 0.42 +Pair | 1.1687 | 1.6702 | 2.1864 | 30.8 | 5.15 +Bond | 0.018828 | 0.020035 | 0.020975 | 0.6 | 0.06 +Kspace | 0.57506 | 1.0931 | 1.5898 | 37.7 | 3.37 +Neigh | 0.068863 | 0.069524 | 0.070128 | 0.2 | 0.21 +Comm | 2.0735 | 2.0865 | 2.0979 | 0.7 | 6.43 +Output | 0.0025017 | 0.0025966 | 0.0027781 | 0.2 | 0.01 +Modify | 27.335 | 27.344 | 27.363 | 0.2 | 84.27 +Other | | 0.1621 | | | 0.50 Nlocal: 11.25 ave 14 max 8 min Histogram: 1 0 0 0 0 1 1 0 0 1 @@ -177,4 +189,4 @@ Ave special neighs/atom = 2 Neighbor list builds = 20394 Dangerous builds = 0 -Total wall time: 0:00:31 +Total wall time: 0:00:32 diff --git a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.1 similarity index 77% rename from examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 rename to examples/gcmc/log.23Oct17.gcmc.h2o.g++.1 index 3b1606e65d..bc7c3af454 100644 --- a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 +++ b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # fix gcmc example with fix shake @@ -51,6 +51,7 @@ Read molecule h2omol: 0 impropers with 0 types create_atoms 0 box mol h2omol 464563 units box Created 24 atoms + Time spent = 0.00201297 secs # rigid SPC/E water model @@ -100,9 +101,9 @@ Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 338 -4.1890564 9.2628112e-06 18.98377 739.06991 100 338 -30.182886 0.85607237 -6.1539961 -2535.3207 -Loop time of 0.0525794 on 1 procs for 100 steps with 24 atoms +Loop time of 0.0507543 on 1 procs for 100 steps with 24 atoms -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -116,14 +117,14 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.044199 | 0.044199 | 0.044199 | 0.0 | 84.06 -Bond | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.93 -Kspace | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 6.02 -Neigh | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.88 -Comm | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 6.49 -Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 +Pair | 0.042597 | 0.042597 | 0.042597 | 0.0 | 83.93 +Bond | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.94 +Kspace | 0.0031135 | 0.0031135 | 0.0031135 | 0.0 | 6.13 +Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.90 +Comm | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 6.50 +Output | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0008333 | | | 1.58 +Other | | 0.0007946 | | | 1.57 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -164,22 +165,22 @@ Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 518.26667 -30.182886 0 -7.0100684 993.1985 1000 326.9865 -62.258445 0 -47.638175 -5.3440813 -Loop time of 0.14263 on 1 procs for 1000 steps with 24 atoms +Loop time of 0.141449 on 1 procs for 1000 steps with 24 atoms -Performance: 605.764 ns/day, 0.040 hours/ns, 7011.155 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 610.819 ns/day, 0.039 hours/ns, 7069.663 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.10849 | 0.10849 | 0.10849 | 0.0 | 76.07 -Bond | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.11 -Kspace | 0.01205 | 0.01205 | 0.01205 | 0.0 | 8.45 -Neigh | 0.0046577 | 0.0046577 | 0.0046577 | 0.0 | 3.27 -Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 8.08 -Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 -Modify | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 2.64 -Other | | 0.001957 | | | 1.37 +Pair | 0.10788 | 0.10788 | 0.10788 | 0.0 | 76.27 +Bond | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.13 +Kspace | 0.011867 | 0.011867 | 0.011867 | 0.0 | 8.39 +Neigh | 0.0045254 | 0.0045254 | 0.0045254 | 0.0 | 3.20 +Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 7.97 +Output | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.01 +Modify | 0.00383 | 0.00383 | 0.00383 | 0.0 | 2.71 +Other | | 0.001868 | | | 1.32 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -201,6 +202,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +dynamic group oxygen defined +group hydrogen dynamic all var hydrogen +dynamic group hydrogen defined +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) @@ -208,7 +220,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH thermo 1000 # run @@ -226,44 +238,44 @@ WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445) 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0 - 2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0 - 3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0 - 4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0 - 5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0 - 6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0 - 7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0 - 8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0 - 9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0 - 10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0 - 11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0 - 12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0 - 13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0 - 14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0 - 15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0 - 16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0 - 17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0 - 18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0 - 19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0 - 20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0 - 21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0 -Loop time of 226.155 on 1 procs for 20000 steps with 108 atoms +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH + 1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0 8 16 + 2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0 25 50 + 3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0 30 60 + 4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0 33 66 + 5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0 34 68 + 6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0 34 68 + 7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0 34 68 + 8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0 34 68 + 9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0 34 68 + 10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0 34 68 + 11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0 34 68 + 12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0 34 68 + 13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0 34 68 + 14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0 34 68 + 15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0 35 70 + 16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0 35 70 + 17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0 35 70 + 18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0 35 70 + 19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0 35 70 + 20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0 36 72 + 21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0 36 72 +Loop time of 220.662 on 1 procs for 20000 steps with 108 atoms -Performance: 7.641 ns/day, 3.141 hours/ns, 88.435 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 7.831 ns/day, 3.065 hours/ns, 90.637 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 38.053 | 38.053 | 38.053 | 0.0 | 16.83 -Bond | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.04 -Kspace | 0.92778 | 0.92778 | 0.92778 | 0.0 | 0.41 -Neigh | 1.2619 | 1.2619 | 1.2619 | 0.0 | 0.56 -Comm | 0.97483 | 0.97483 | 0.97483 | 0.0 | 0.43 -Output | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.00 -Modify | 184.68 | 184.68 | 184.68 | 0.0 | 81.66 -Other | | 0.171 | | | 0.08 +Pair | 37.459 | 37.459 | 37.459 | 0.0 | 16.98 +Bond | 0.087067 | 0.087067 | 0.087067 | 0.0 | 0.04 +Kspace | 0.90234 | 0.90234 | 0.90234 | 0.0 | 0.41 +Neigh | 1.2299 | 1.2299 | 1.2299 | 0.0 | 0.56 +Comm | 0.95437 | 0.95437 | 0.95437 | 0.0 | 0.43 +Output | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.00 +Modify | 179.85 | 179.85 | 179.85 | 0.0 | 81.51 +Other | | 0.1754 | | | 0.08 Nlocal: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -278,4 +290,4 @@ Ave special neighs/atom = 2 Neighbor list builds = 20439 Dangerous builds = 0 -Total wall time: 0:03:46 +Total wall time: 0:03:40 diff --git a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.4 similarity index 78% rename from examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 rename to examples/gcmc/log.23Oct17.gcmc.h2o.g++.4 index c04b25f45e..4eeab969dd 100644 --- a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 +++ b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # fix gcmc example with fix shake @@ -51,6 +51,7 @@ Read molecule h2omol: 0 impropers with 0 types create_atoms 0 box mol h2omol 464563 units box Created 24 atoms + Time spent = 0.00174451 secs # rigid SPC/E water model @@ -100,9 +101,9 @@ Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 338 -4.9610706 9.2628112e-06 18.211756 730.90791 100 338 -15.742442 0.14954269 7.579918 -637.49568 -Loop time of 0.0828406 on 4 procs for 100 steps with 24 atoms +Loop time of 0.0566185 on 4 procs for 100 steps with 24 atoms -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -116,14 +117,14 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.012844 | 0.025471 | 0.047008 | 8.1 | 30.75 -Bond | 0.00038934 | 0.00046468 | 0.00054336 | 0.0 | 0.56 -Kspace | 0.0061138 | 0.027556 | 0.04014 | 7.8 | 33.26 +Pair | 0.0085177 | 0.016083 | 0.026787 | 5.3 | 28.41 +Bond | 0.00022459 | 0.00031394 | 0.00037575 | 0.0 | 0.55 +Kspace | 0.0049062 | 0.014122 | 0.02044 | 5.0 | 24.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.023276 | 0.023636 | 0.023804 | 0.1 | 28.53 -Output | 3.171e-05 | 3.3557e-05 | 3.8147e-05 | 0.0 | 0.04 +Comm | 0.018515 | 0.02086 | 0.023246 | 1.2 | 36.84 +Output | 2.4796e-05 | 2.6047e-05 | 2.9802e-05 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.00568 | | | 6.86 +Other | | 0.005213 | | | 9.21 Nlocal: 6 ave 8 max 3 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -164,22 +165,22 @@ Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 518.26667 -15.742442 0 7.4303753 -613.0781 1000 369.81793 -54.202686 0 -37.667331 294.98823 -Loop time of 0.199641 on 4 procs for 1000 steps with 24 atoms +Loop time of 0.154891 on 4 procs for 1000 steps with 24 atoms -Performance: 432.777 ns/day, 0.055 hours/ns, 5008.996 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 557.810 ns/day, 0.043 hours/ns, 6456.135 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.017161 | 0.034988 | 0.05833 | 8.0 | 17.53 -Bond | 0.00017357 | 0.00021374 | 0.00027347 | 0.0 | 0.11 -Kspace | 0.018025 | 0.044624 | 0.065613 | 8.4 | 22.35 -Neigh | 0.0029755 | 0.0033154 | 0.0036366 | 0.6 | 1.66 -Comm | 0.059933 | 0.06537 | 0.070709 | 1.5 | 32.74 -Output | 3.4571e-05 | 3.6657e-05 | 4.22e-05 | 0.0 | 0.02 -Modify | 0.043458 | 0.045628 | 0.04767 | 0.9 | 22.86 -Other | | 0.005465 | | | 2.74 +Pair | 0.0154 | 0.028993 | 0.040525 | 5.5 | 18.72 +Bond | 0.00016999 | 0.0001902 | 0.00023293 | 0.0 | 0.12 +Kspace | 0.019093 | 0.028112 | 0.038976 | 4.3 | 18.15 +Neigh | 0.0020263 | 0.0022184 | 0.002408 | 0.4 | 1.43 +Comm | 0.04947 | 0.053627 | 0.058009 | 1.4 | 34.62 +Output | 2.5749e-05 | 2.7537e-05 | 3.2187e-05 | 0.0 | 0.02 +Modify | 0.035275 | 0.036815 | 0.038425 | 0.7 | 23.77 +Other | | 0.004909 | | | 3.17 Nlocal: 6 ave 8 max 3 min Histogram: 1 0 0 0 0 0 1 0 1 1 @@ -201,6 +202,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +dynamic group oxygen defined +group hydrogen dynamic all var hydrogen +dynamic group hydrogen defined +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + # output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) @@ -208,7 +220,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) compute_modify thermo_temp dynamic/dof yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH thermo 1000 # run @@ -226,44 +238,44 @@ WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445) 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc - 1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0 - 2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0 - 3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0 - 4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0 - 5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0 - 6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0 - 7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0 - 8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0 - 9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0 - 10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0 - 11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0 - 12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0 - 13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0 - 14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0 - 15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0 - 16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0 - 17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0 - 18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0 - 19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0 - 20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0 - 21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0 -Loop time of 93.8859 on 4 procs for 20000 steps with 105 atoms +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH + 1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0 8 16 + 2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0 29 58 + 3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0 33 66 + 4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0 33 66 + 5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0 33 66 + 6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0 33 66 + 7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0 33 66 + 8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0 33 66 + 9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0 34 68 + 10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0 34 68 + 11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0 34 68 + 12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0 34 68 + 13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0 34 68 + 14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0 34 68 + 15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0 34 68 + 16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0 34 68 + 17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0 34 68 + 18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0 34 68 + 19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0 35 70 + 20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0 35 70 + 21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0 35 70 +Loop time of 84.4085 on 4 procs for 20000 steps with 105 atoms -Performance: 18.405 ns/day, 1.304 hours/ns, 213.024 timesteps/s +Performance: 20.472 ns/day, 1.172 hours/ns, 236.943 timesteps/s 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.7882 | 10.264 | 14.758 | 93.2 | 10.93 -Bond | 0.028286 | 0.034218 | 0.039038 | 2.5 | 0.04 -Kspace | 0.57255 | 5.2227 | 8.8493 | 133.8 | 5.56 -Neigh | 0.3635 | 0.36915 | 0.37473 | 0.9 | 0.39 -Comm | 2.9961 | 3.2542 | 3.509 | 11.4 | 3.47 -Output | 0.0011675 | 0.0012342 | 0.001375 | 0.2 | 0.00 -Modify | 74.428 | 74.499 | 74.571 | 0.7 | 79.35 -Other | | 0.2411 | | | 0.26 +Pair | 6.3571 | 9.7574 | 13.984 | 90.7 | 11.56 +Bond | 0.026374 | 0.031321 | 0.035482 | 2.1 | 0.04 +Kspace | 0.57402 | 4.7894 | 8.1754 | 129.0 | 5.67 +Neigh | 0.34952 | 0.34987 | 0.35021 | 0.1 | 0.41 +Comm | 2.4028 | 2.4228 | 2.4372 | 0.9 | 2.87 +Output | 0.0012269 | 0.0012826 | 0.0014355 | 0.2 | 0.00 +Modify | 66.819 | 66.828 | 66.837 | 0.1 | 79.17 +Other | | 0.2281 | | | 0.27 Nlocal: 26.25 ave 31 max 22 min Histogram: 1 0 1 0 0 0 1 0 0 1 @@ -278,4 +290,4 @@ Ave special neighs/atom = 2 Neighbor list builds = 20428 Dangerous builds = 0 -Total wall time: 0:01:34 +Total wall time: 0:01:24 diff --git a/examples/gcmc/log.6Jul17.gcmc.lj.g++.1 b/examples/gcmc/log.23Oct17.gcmc.lj.g++.1 similarity index 76% rename from examples/gcmc/log.6Jul17.gcmc.lj.g++.1 rename to examples/gcmc/log.23Oct17.gcmc.lj.g++.1 index 69fc2ede1c..a38dfeee77 100644 --- a/examples/gcmc/log.6Jul17.gcmc.lj.g++.1 +++ b/examples/gcmc/log.23Oct17.gcmc.lj.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # GCMC for LJ simple fluid, no dynamics # T = 2.0 @@ -43,6 +43,13 @@ fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 +# atom count + +variable type1 atom "type==1" +group type1 dynamic all var type1 +dynamic group type1 defined +variable n1 equal count(type1) + # averaging variable rho equal density @@ -54,10 +61,11 @@ variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*1+${nugget}) variable muex equal -1.25-2.0*ln(density*1+1e-08) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat variable rhoav equal f_ave[1] variable pav equal f_ave[2] variable muexav equal f_ave[3] +variable n1av equal f_ave[4] # output @@ -68,7 +76,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av thermo 1000 # run @@ -87,32 +95,32 @@ Neighbor list info ... stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav - 0 0 0 0 -0 0 0 0 0 0 0 0 0 - 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 - 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 - 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 - 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 - 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 - 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 - 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 - 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 - 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 - 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 -Loop time of 20.6892 on 1 procs for 10000 steps with 60 atoms +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av + 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 + 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 64.98 + 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 62.97 + 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 63.5 + 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 62.17 + 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 64.15 + 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 64.37 + 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 62.33 + 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 64.29 + 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 62.87 + 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 63.2 +Loop time of 20.4081 on 1 procs for 10000 steps with 60 atoms -Performance: 208804.611 tau/day, 483.344 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 211680.375 tau/day, 490.001 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 2.28 -Neigh | 1.1729 | 1.1729 | 1.1729 | 0.0 | 5.67 -Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.83 -Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 -Modify | 18.852 | 18.852 | 18.852 | 0.0 | 91.12 -Other | | 0.02063 | | | 0.10 +Pair | 0.46484 | 0.46484 | 0.46484 | 0.0 | 2.28 +Neigh | 1.1447 | 1.1447 | 1.1447 | 0.0 | 5.61 +Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.83 +Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 +Modify | 18.607 | 18.607 | 18.607 | 0.0 | 91.17 +Other | | 0.02194 | | | 0.11 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/gcmc/log.6Jul17.gcmc.lj.g++.4 b/examples/gcmc/log.23Oct17.gcmc.lj.g++.4 similarity index 76% rename from examples/gcmc/log.6Jul17.gcmc.lj.g++.4 rename to examples/gcmc/log.23Oct17.gcmc.lj.g++.4 index 6bd3b3189c..ea7dc8116f 100644 --- a/examples/gcmc/log.6Jul17.gcmc.lj.g++.4 +++ b/examples/gcmc/log.23Oct17.gcmc.lj.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (23 Oct 2017) using 1 OpenMP thread(s) per MPI task # GCMC for LJ simple fluid, no dynamics # T = 2.0 @@ -43,6 +43,13 @@ fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 +# atom count + +variable type1 atom "type==1" +group type1 dynamic all var type1 +dynamic group type1 defined +variable n1 equal count(type1) + # averaging variable rho equal density @@ -54,10 +61,11 @@ variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*1+${nugget}) variable muex equal -1.25-2.0*ln(density*1+1e-08) -fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat +fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat variable rhoav equal f_ave[1] variable pav equal f_ave[2] variable muexav equal f_ave[3] +variable n1av equal f_ave[4] # output @@ -68,7 +76,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) compute_modify thermo_temp dynamic yes -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av thermo 1000 # run @@ -87,32 +95,32 @@ Neighbor list info ... stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes -Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav - 0 0 0 0 -0 0 0 0 0 0 0 0 0 - 1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 - 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 - 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 - 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 - 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 - 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 - 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 - 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 - 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 - 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 -Loop time of 24.9916 on 4 procs for 10000 steps with 69 atoms +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av + 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 + 1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 63.44 + 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 62.19 + 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 63.23 + 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 62.57 + 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 62.56 + 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 63.76 + 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 62.2 + 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 62.03 + 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 64.36 + 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 63.24 +Loop time of 23.8213 on 4 procs for 10000 steps with 69 atoms -Performance: 172857.936 tau/day, 400.134 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 181350.388 tau/day, 419.793 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11696 | 0.12516 | 0.1321 | 1.7 | 0.50 -Neigh | 0.34874 | 0.35644 | 0.36545 | 1.2 | 1.43 -Comm | 0.48531 | 0.51366 | 0.54755 | 3.8 | 2.06 -Output | 0.0005362 | 0.00069767 | 0.00076008 | 0.0 | 0.00 -Modify | 23.956 | 23.972 | 23.988 | 0.3 | 95.92 -Other | | 0.02376 | | | 0.10 +Pair | 0.10935 | 0.11844 | 0.12741 | 2.1 | 0.50 +Neigh | 0.33 | 0.33945 | 0.35091 | 1.6 | 1.42 +Comm | 0.49249 | 0.51745 | 0.53856 | 2.7 | 2.17 +Output | 0.00053334 | 0.0007208 | 0.0007906 | 0.0 | 0.00 +Modify | 22.82 | 22.822 | 22.825 | 0.0 | 95.81 +Other | | 0.02289 | | | 0.10 Nlocal: 17.25 ave 23 max 10 min Histogram: 1 0 0 0 0 0 2 0 0 1 @@ -125,4 +133,4 @@ Total # of neighbors = 2823 Ave neighs/atom = 40.913 Neighbor list builds = 10000 Dangerous builds = 0 -Total wall time: 0:00:24 +Total wall time: 0:00:23 diff --git a/examples/latte/TBparam/bondints.nonortho b/examples/latte/TBparam/bondints.nonortho new file mode 100644 index 0000000000..8c1eee76b5 --- /dev/null +++ b/examples/latte/TBparam/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/examples/latte/TBparam/electrons.dat b/examples/latte/TBparam/electrons.dat new file mode 100644 index 0000000000..c38fd23ce2 --- /dev/null +++ b/examples/latte/TBparam/electrons.dat @@ -0,0 +1,7 @@ +Noelem= 5 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0 +O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0 +H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0 +C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0 +Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/examples/latte/TBparam/ppots.nonortho b/examples/latte/TBparam/ppots.nonortho new file mode 100644 index 0000000000..1b9b66c0a1 --- /dev/null +++ b/examples/latte/TBparam/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/examples/latte/data.sucrose b/examples/latte/data.sucrose new file mode 100644 index 0000000000..aae490cd19 --- /dev/null +++ b/examples/latte/data.sucrose @@ -0,0 +1,63 @@ + LAMMPS Description + + 45 atoms + + 3 atom types + + 0.0000000000000000 17.202999999999999 xlo xhi + 0.0000000000000000 18.009000000000000 ylo yhi + 0.0000000000000000 21.643000000000001 zlo zhi + + Masses + + 1 15.9994 + 2 12.01 + 3 1.0079 + + Atoms + + 1 1 1 0.0 8.62700 8.66700 12.48600 + 2 1 1 0.0 9.11200 9.11800 10.27300 + 3 1 1 0.0 8.45700 11.33100 10.49000 + 4 1 1 0.0 11.72600 8.36500 10.66700 + 5 1 1 0.0 8.06500 8.99400 7.93600 + 6 1 2 0.0 9.62800 9.07200 11.59100 + 7 1 3 0.0 9.90900 10.08300 11.89200 + 8 1 2 0.0 9.07000 10.40400 9.64000 + 9 1 1 0.0 6.14600 11.61000 8.00500 + 10 1 1 0.0 11.07200 10.13000 8.37600 + 11 1 1 0.0 6.10200 10.00900 11.62100 + 12 1 2 0.0 8.14000 10.29100 8.45100 + 13 1 3 0.0 8.49000 10.91200 7.62300 + 14 1 1 0.0 7.41500 7.08400 14.43400 + 15 1 2 0.0 10.75100 8.07000 11.65100 + 16 1 3 0.0 11.24000 8.11800 12.63400 + 17 1 2 0.0 7.09000 11.63400 10.17000 + 18 1 3 0.0 7.06900 12.69800 9.91100 + 19 1 2 0.0 7.97200 7.44200 12.14000 + 20 1 3 0.0 7.54700 7.58300 11.13800 + 21 1 1 0.0 11.24900 5.73000 11.78600 + 22 1 2 0.0 10.26800 6.65900 11.37300 + 23 1 3 0.0 10.12300 6.53400 10.29200 + 24 1 2 0.0 6.78400 10.79500 8.95500 + 25 1 3 0.0 6.12100 9.95500 9.19600 + 26 1 2 0.0 10.47500 10.88300 9.39800 + 27 1 3 0.0 10.49500 11.92100 9.06900 + 28 1 3 0.0 11.09100 10.82000 10.30900 + 29 1 2 0.0 8.99100 6.32000 12.11700 + 30 1 3 0.0 9.23100 6.01100 13.14400 + 31 1 2 0.0 6.86600 7.25300 13.14500 + 32 1 3 0.0 6.17700 8.10100 13.15700 + 33 1 3 0.0 6.28900 6.35300 12.94300 + 34 1 2 0.0 6.24000 11.39400 11.39300 + 35 1 3 0.0 6.66500 11.86500 12.28300 + 36 1 3 0.0 5.23100 11.78100 11.26000 + 37 1 1 0.0 8.34300 5.24100 11.48000 + 38 1 3 0.0 12.00100 9.28600 10.78200 + 39 1 3 0.0 12.06300 5.97500 11.33000 + 40 1 3 0.0 6.99600 9.67600 11.79700 + 41 1 3 0.0 7.93700 7.87600 14.60900 + 42 1 3 0.0 10.95500 9.19800 8.60700 + 43 1 3 0.0 5.94400 11.05900 7.24100 + 44 1 3 0.0 7.94900 8.39500 8.68400 + 45 1 3 0.0 8.96400 4.50300 11.48800 diff --git a/examples/latte/data.water b/examples/latte/data.water new file mode 100644 index 0000000000..1a1e4d9e0b --- /dev/null +++ b/examples/latte/data.water @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/examples/latte/in.latte.sucrose b/examples/latte/in.latte.sucrose new file mode 100644 index 0000000000..a10dae5c5e --- /dev/null +++ b/examples/latte/in.latte.sucrose @@ -0,0 +1,40 @@ +# simple sucrose model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.sucrose + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/latte/in.latte.water b/examples/latte/in.latte.water new file mode 100644 index 0000000000..e1185602b4 --- /dev/null +++ b/examples/latte/in.latte.water @@ -0,0 +1,40 @@ +# simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/latte/in.latte.water.min b/examples/latte/in.latte.water.min new file mode 100644 index 0000000000..503e45a300 --- /dev/null +++ b/examples/latte/in.latte.water.min @@ -0,0 +1,41 @@ +# simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 +min_style fire +minimize 1.0e-9 1.0e-9 500 500 diff --git a/examples/latte/latte.in b/examples/latte/latte.in new file mode 100644 index 0000000000..b8b214b78b --- /dev/null +++ b/examples/latte/latte.in @@ -0,0 +1,40 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the keywords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + xControl= 1 + BASISTYPE= NONORTHO + COORDSFILE= "./coords.dat" + PARAMPATH= "./TBparam" + KBT= 0.0 + ENTROPYKIND= 1 + PPOTON= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8 + MAXSCF= 450 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 3 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 1500 + RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 +} + +#Controls for QMD (if using lammps MAXITER must be set to -1) +MDCONTROL{ + MAXITER= -1 +} + diff --git a/examples/latte/log.19Sep17.latte.sucrose.g++.1 b/examples/latte/log.19Sep17.latte.sucrose.g++.1 new file mode 100644 index 0000000000..bc8843ef7f --- /dev/null +++ b/examples/latte/log.19Sep17.latte.sucrose.g++.1 @@ -0,0 +1,406 @@ + The log file for latte_lib + + CONTROL{ } + + WARNING: variable JobName= is missing. I will use a default value instead ... + WARNING: variable PARAMPATH= is missing. I will use a default value instead ... + WARNING: variable DEBUGON= is missing. I will use a default value instead ... + WARNING: variable FERMIM= is missing. I will use a default value instead ... + WARNING: variable CGORLIB= is missing. I will use a default value instead ... + WARNING: variable NORECS= is missing. I will use a default value instead ... + WARNING: variable VDWON= is missing. I will use a default value instead ... + WARNING: variable ORDERNMOL= is missing. I will use a default value instead ... + WARNING: variable LCNON= is missing. I will use a default value instead ... + WARNING: variable LCNITER= is missing. I will use a default value instead ... + WARNING: variable MDON= is missing. I will use a default value instead ... + WARNING: variable PBCON= is missing. I will use a default value instead ... + WARNING: variable RESTART= is missing. I will use a default value instead ... + WARNING: variable NGPU= is missing. I will use a default value instead ... + WARNING: variable COMPFORCE= is missing. I will use a default value instead ... + WARNING: variable DOSFIT= is missing. I will use a default value instead ... + WARNING: variable INTS2FIT= is missing. I will use a default value instead ... + WARNING: variable NFITSTEP= is missing. I will use a default value instead ... + WARNING: variable QFIT= is missing. I will use a default value instead ... + WARNING: variable PPFITON= is missing. I will use a default value instead ... + WARNING: variable ALLFITON= is missing. I will use a default value instead ... + WARNING: variable PPSTEP= is missing. I will use a default value instead ... + WARNING: variable BISTEP= is missing. I will use a default value instead ... + WARNING: variable PP2FIT= is missing. I will use a default value instead ... + WARNING: variable BINT2FIT= is missing. I will use a default value instead ... + WARNING: variable PPNMOL= is missing. I will use a default value instead ... + WARNING: variable PPNGEOM= is missing. I will use a default value instead ... + WARNING: variable PARREP= is missing. I will use a default value instead ... + WARNING: variable VERBOSE= is missing. I will use a default value instead ... + WARNING: variable MIXER= is missing. I will use a default value instead ... + WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + WARNING: variable CGTOL= is missing. I will use a default value instead ... + WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ... + WARNING: variable COULACC= is missing. I will use a default value instead ... + WARNING: variable COULCUT= is missing. I will use a default value instead ... + WARNING: variable COULR1= is missing. I will use a default value instead ... + WARNING: variable CHTOL= is missing. I will use a default value instead ... + WARNING: variable BETA= is missing. I will use a default value instead ... + WARNING: variable MCSIGMA= is missing. I will use a default value instead ... + WARNING: variable PPBETA= is missing. I will use a default value instead ... + WARNING: variable PPSIGMA= is missing. I will use a default value instead ... + WARNING: variable ER= is missing. I will use a default value instead ... + WARNING: variable INITIALIZED= is missing. I will use a default value instead ... + + + ############### Parameters used for this run ################ + CONTROL{ + xControl= 1 + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 + VDWON= 0 + SPINON= 0 + ELECTRO= 1 + ELECMETH= 0 + MAXSCF= 450 + MINSP2ITER= 22 + FULLQCONV= 1 + QITER= 3 + ORDERNMOL= 0 + SPARSEON= 1 + THRESHOLDON= 1 + FILLINSTOP= 100 + BLKSZ= 4 + MSPARSE= 1500 + LCNON= 0 + LCNITER= 4 + RELAX= 0 + MAXITER= 100000 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 + INTS2FIT= 1 + NFITSTEP= 5000 + QFIT= 0 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 + BISTEP= 500 + PP2FIT= 2 + BINT2FIT= 6 + PPNMOL= 10 + PPNGEOM= 200 + PARREP= 0 + VERBOSE= 0 + MIXER= 0 + RESTARTLIB= 0 + CGTOL= 9.9999999747524271E-007 + KBT= 0.0000000000000000 + SPINTOL= 1.0000000000000000E-004 + ELEC_ETOL= 1.0000000474974513E-003 + ELEC_QTOL= 1.0000000000000000E-008 + COULACC= 9.9999999747524271E-007 + COULCUT= -500.00000000000000 + COULR1= 500.00000000000000 + BREAKTOL= 9.9999999999999995E-007 + QMIX= 0.25000000000000000 + SPINMIX= 0.25000000000000000 + MDMIX= 0.25000000000000000 + NUMTHRESH= 9.9999999999999995E-007 + CHTOL= 9.9999997764825821E-003 + SKIN= 1.0000000000000000 + RLXFTOL= 9.9999999999999995E-008 + BETA= 1000.0000000000000 + MCSIGMA= 0.20000000298023224 + PPBETA= 1000.0000000000000 + PPSIGMA= 9.9999997764825821E-003 + ER= 1.0000000000000000 + JobName=MyJob + BASISTYPE=NONORTHO + SP2CONV=REL + RELAXTYPE=SD + PARAMPATH=./TBparam + COORDSFILE=./coords.dat + INITIALIZED= F + } + + ./TBparam/electrons.dat + MDCONTROL{ } + + WARNING: variable RNDIST= is missing. I will use a default value instead ... + WARNING: variable SEEDINIT= is missing. I will use a default value instead ... + WARNING: variable NPTTYPE= is missing. I will use a default value instead ... + WARNING: variable UDNEIGH= is missing. I will use a default value instead ... + WARNING: variable DUMPFREQ= is missing. I will use a default value instead ... + WARNING: variable RSFREQ= is missing. I will use a default value instead ... + WARNING: variable WRTFREQ= is missing. I will use a default value instead ... + WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ... + WARNING: variable THERMPER= is missing. I will use a default value instead ... + WARNING: variable THERMRUN= is missing. I will use a default value instead ... + WARNING: variable NVTON= is missing. I will use a default value instead ... + WARNING: variable NPTON= is missing. I will use a default value instead ... + WARNING: variable AVEPER= is missing. I will use a default value instead ... + WARNING: variable SEED= is missing. I will use a default value instead ... + WARNING: variable SHOCKON= is missing. I will use a default value instead ... + WARNING: variable SHOCKSTART= is missing. I will use a default value instead ... + WARNING: variable SHOCKDIR= is missing. I will use a default value instead ... + WARNING: variable MDADAPT= is missing. I will use a default value instead ... + WARNING: variable GETHUG= is missing. I will use a default value instead ... + WARNING: variable RSLEVEL= is missing. I will use a default value instead ... + WARNING: variable DT= is missing. I will use a default value instead ... + WARNING: variable TEMPERATURE= is missing. I will use a default value instead ... + WARNING: variable FRICTION= is missing. I will use a default value instead ... + WARNING: variable PTARGET= is missing. I will use a default value instead ... + WARNING: variable UPARTICLE= is missing. 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I will use a default value instead ... + + + ############### Parameters used for this run ################ + MDCONTROL{ + MAXITER= -1 + UDNEIGH= 1 + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 25 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 + NPTON= 0 + AVEPER= 1000 + SEED= 54 + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + MDADAPT= 0 + GETHUG= 0 + RSLEVEL= 0 + DT= 0.25000000000000000 + TEMPERATURE= 300.00000000000000 + FRICTION= 1000.0000000000000 + PTARGET= 0.0000000000000000 + UPARTICLE= 500.00000000000000 + USHOCK= -4590.0000000000000 + C0= 1300.0000000000000 + E0= -795.72497558593750 + V0= 896.98486328125000 + P0= 8.3149001002311707E-002 + RNDIST=GAUSSIAN + SEEDINIT=UNIFORM + NPTTYPE=ISO + DUMMY= F + } + + LIBCALLS 0 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15165627147849 13.850829743067372 0.0000000000000000 3.9653384620309846 + LIBCALLS 1 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15142147081917 13.850596160685321 0.0000000000000000 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0000000000..f4603f5963 --- /dev/null +++ b/examples/latte/log.19Sep17.latte.water.g++.1 @@ -0,0 +1,406 @@ + The log file for latte_lib + + CONTROL{ } + + WARNING: variable JobName= is missing. I will use a default value instead ... + WARNING: variable PARAMPATH= is missing. I will use a default value instead ... + WARNING: variable DEBUGON= is missing. I will use a default value instead ... + WARNING: variable FERMIM= is missing. I will use a default value instead ... + WARNING: variable CGORLIB= is missing. I will use a default value instead ... + WARNING: variable NORECS= is missing. I will use a default value instead ... + WARNING: variable VDWON= is missing. I will use a default value instead ... + WARNING: variable ORDERNMOL= is missing. I will use a default value instead ... + WARNING: variable LCNON= is missing. I will use a default value instead ... + WARNING: variable LCNITER= is missing. I will use a default value instead ... + WARNING: variable MDON= is missing. I will use a default value instead ... + WARNING: variable PBCON= is missing. I will use a default value instead ... + WARNING: variable RESTART= is missing. I will use a default value instead ... + WARNING: variable NGPU= is missing. I will use a default value instead ... + WARNING: variable COMPFORCE= is missing. I will use a default value instead ... + WARNING: variable DOSFIT= is missing. I will use a default value instead ... + WARNING: variable INTS2FIT= is missing. I will use a default value instead ... + WARNING: variable NFITSTEP= is missing. I will use a default value instead ... + WARNING: variable QFIT= is missing. I will use a default value instead ... + WARNING: variable PPFITON= is missing. I will use a default value instead ... + WARNING: variable ALLFITON= is missing. I will use a default value instead ... + WARNING: variable PPSTEP= is missing. I will use a default value instead ... + WARNING: variable BISTEP= is missing. I will use a default value instead ... + WARNING: variable PP2FIT= is missing. I will use a default value instead ... + WARNING: variable BINT2FIT= is missing. I will use a default value instead ... + WARNING: variable PPNMOL= is missing. I will use a default value instead ... + WARNING: variable PPNGEOM= is missing. I will use a default value instead ... + WARNING: variable PARREP= is missing. I will use a default value instead ... + WARNING: variable VERBOSE= is missing. I will use a default value instead ... + WARNING: variable MIXER= is missing. I will use a default value instead ... + WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + WARNING: variable CGTOL= is missing. I will use a default value instead ... + WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ... + WARNING: variable COULACC= is missing. I will use a default value instead ... + WARNING: variable COULCUT= is missing. I will use a default value instead ... + WARNING: variable COULR1= is missing. I will use a default value instead ... + WARNING: variable CHTOL= is missing. I will use a default value instead ... + WARNING: variable BETA= is missing. I will use a default value instead ... + WARNING: variable MCSIGMA= is missing. I will use a default value instead ... + WARNING: variable PPBETA= is missing. I will use a default value instead ... + WARNING: variable PPSIGMA= is missing. I will use a default value instead ... + WARNING: variable ER= is missing. I will use a default value instead ... + WARNING: variable INITIALIZED= is missing. I will use a default value instead ... + + + ############### Parameters used for this run ################ + CONTROL{ + xControl= 1 + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 + VDWON= 0 + SPINON= 0 + ELECTRO= 1 + ELECMETH= 0 + MAXSCF= 450 + MINSP2ITER= 22 + FULLQCONV= 1 + QITER= 3 + ORDERNMOL= 0 + SPARSEON= 1 + THRESHOLDON= 1 + FILLINSTOP= 100 + BLKSZ= 4 + MSPARSE= 1500 + LCNON= 0 + LCNITER= 4 + RELAX= 0 + MAXITER= 100000 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 + INTS2FIT= 1 + NFITSTEP= 5000 + QFIT= 0 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 + BISTEP= 500 + PP2FIT= 2 + BINT2FIT= 6 + PPNMOL= 10 + PPNGEOM= 200 + PARREP= 0 + VERBOSE= 0 + MIXER= 0 + RESTARTLIB= 0 + CGTOL= 9.9999999747524271E-007 + KBT= 0.0000000000000000 + SPINTOL= 1.0000000000000000E-004 + ELEC_ETOL= 1.0000000474974513E-003 + ELEC_QTOL= 1.0000000000000000E-008 + COULACC= 9.9999999747524271E-007 + COULCUT= -500.00000000000000 + COULR1= 500.00000000000000 + BREAKTOL= 9.9999999999999995E-007 + QMIX= 0.25000000000000000 + SPINMIX= 0.25000000000000000 + MDMIX= 0.25000000000000000 + NUMTHRESH= 9.9999999999999995E-007 + CHTOL= 9.9999997764825821E-003 + SKIN= 1.0000000000000000 + RLXFTOL= 9.9999999999999995E-008 + BETA= 1000.0000000000000 + MCSIGMA= 0.20000000298023224 + PPBETA= 1000.0000000000000 + PPSIGMA= 9.9999997764825821E-003 + ER= 1.0000000000000000 + JobName=MyJob + BASISTYPE=NONORTHO + SP2CONV=REL + RELAXTYPE=SD + PARAMPATH=./TBparam + COORDSFILE=./coords.dat + INITIALIZED= F + } + + ./TBparam/electrons.dat + MDCONTROL{ } + + WARNING: variable RNDIST= is missing. I will use a default value instead ... + WARNING: variable SEEDINIT= is missing. I will use a default value instead ... + WARNING: variable NPTTYPE= is missing. I will use a default value instead ... + WARNING: variable UDNEIGH= is missing. I will use a default value instead ... + WARNING: variable DUMPFREQ= is missing. I will use a default value instead ... + WARNING: variable RSFREQ= is missing. I will use a default value instead ... + WARNING: variable WRTFREQ= is missing. I will use a default value instead ... + WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ... + WARNING: variable THERMPER= is missing. I will use a default value instead ... + WARNING: variable THERMRUN= is missing. I will use a default value instead ... + WARNING: variable NVTON= is missing. I will use a default value instead ... + WARNING: variable NPTON= is missing. I will use a default value instead ... + WARNING: variable AVEPER= is missing. I will use a default value instead ... + WARNING: variable SEED= is missing. I will use a default value instead ... + WARNING: variable SHOCKON= is missing. I will use a default value instead ... + WARNING: variable SHOCKSTART= is missing. I will use a default value instead ... + WARNING: variable SHOCKDIR= is missing. I will use a default value instead ... + WARNING: variable MDADAPT= is missing. I will use a default value instead ... + WARNING: variable GETHUG= is missing. I will use a default value instead ... + WARNING: variable RSLEVEL= is missing. I will use a default value instead ... + WARNING: variable DT= is missing. I will use a default value instead ... + WARNING: variable TEMPERATURE= is missing. I will use a default value instead ... + WARNING: variable FRICTION= is missing. I will use a default value instead ... + WARNING: variable PTARGET= is missing. I will use a default value instead ... + WARNING: variable UPARTICLE= is missing. 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I will use a default value instead ... + + + ############### Parameters used for this run ################ + MDCONTROL{ + MAXITER= -1 + UDNEIGH= 1 + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 25 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 + NPTON= 0 + AVEPER= 1000 + SEED= 54 + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + MDADAPT= 0 + GETHUG= 0 + RSLEVEL= 0 + DT= 0.25000000000000000 + TEMPERATURE= 300.00000000000000 + FRICTION= 1000.0000000000000 + PTARGET= 0.0000000000000000 + UPARTICLE= 500.00000000000000 + USHOCK= -4590.0000000000000 + C0= 1300.0000000000000 + E0= -795.72497558593750 + V0= 896.98486328125000 + P0= 8.3149001002311707E-002 + RNDIST=GAUSSIAN + SEEDINIT=UNIFORM + NPTTYPE=ISO + DUMMY= F + } + + LIBCALLS 0 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714 + LIBCALLS 1 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.00875524736128 9.3653691493930946 0.0000000000000000 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0000000000..4b96bd2668 --- /dev/null +++ b/examples/latte/log.19Sep17.latte.water.min.g++.1 @@ -0,0 +1,152 @@ +LAMMPS (1 Sep 2017) +# simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.water + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 +min_style fire +minimize 1.0e-9 1.0e-9 500 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes +Step Temp PotEng TotEng Press + 0 0 -104.95614 -104.95614 48229.712 + 10 349.44219 -105.50971 -104.47083 62149.591 + 20 1253.6752 -107.00898 -103.28182 116444.44 + 30 134.63588 -107.56184 -107.16157 59854.143 + 40 2.4043703 -108.15301 -108.14586 32685.77 + 50 162.13426 -108.40551 -107.92349 62104.273 + 60 134.03149 -108.70118 -108.30271 49400.525 + 70 64.159014 -108.78034 -108.5896 37243.303 + 80 240.49926 -109.10766 -108.39266 42158.884 + 90 0.60467192 -109.61818 -109.61639 14107.515 + 100 1.4691163 -109.65556 -109.65119 21596.775 + 110 30.500628 -109.69267 -109.602 16104.639 + 120 120.62379 -109.83749 -109.47888 9474.971 + 130 8.4742975 -109.99986 -109.97467 10104.102 + 140 3.4732679 -110.01209 -110.00176 11990.442 + 150 24.749482 -110.04313 -109.96955 10851.569 + 160 4.1106505 -110.13288 -110.12066 8257.3969 + 170 0.0065628716 -110.18061 -110.18059 7876.8748 + 180 2.0542078 -110.1837 -110.17759 7996.0533 + 190 20.134782 -110.21071 -110.15085 7556.1811 + 200 2.3397267 -110.3244 -110.31745 3767.062 + 210 4.3544709 -110.34438 -110.33143 4889.145 + 220 1.1872367 -110.37457 -110.37104 4162.6543 + 230 2.2798399 -110.38081 -110.37403 4321.0943 + 240 11.835907 -110.39611 -110.36092 4187.5757 + 250 0.13741849 -110.41453 -110.41412 3720.7527 + 260 4.2283185 -110.42036 -110.40779 3743.3494 + 270 0.47243724 -110.44349 -110.44208 3172.1866 + 280 0.06090137 -110.45428 -110.4541 3065.9348 + 290 5.3413962 -110.46285 -110.44697 3121.2924 + 300 8.2032986 -110.48519 -110.4608 2705.5001 + 310 2.0783529 -110.48807 -110.48189 2740.7989 + 320 16.629185 -110.51002 -110.46058 2581.7434 + 330 0.19723065 -110.53444 -110.53385 1942.0228 + 340 6.2758334 -110.54361 -110.52495 1924.0965 + 350 1.4539052 -110.59108 -110.58676 -449.41056 + 360 0.0514233 -110.60143 -110.60128 1284.8259 + 370 1.7240145 -110.60394 -110.59881 1468.0004 + 380 13.28516 -110.62337 -110.58387 1573.4714 + 390 1.2247432 -110.63525 -110.63161 1113.4557 + 400 0.3946985 -110.63694 -110.63576 1083.0801 + 410 2.9831433 -110.641 -110.63213 1112.419 + 420 0.068550589 -110.66029 -110.66009 897.09211 + 430 0.83976182 -110.66259 -110.66009 918.69832 + 440 4.4760907 -110.66844 -110.65513 915.24435 + 450 1.2841241 -110.67482 -110.671 953.30422 + 460 2.5707455 -110.68509 -110.67745 775.21273 + 470 0.99721544 -110.68646 -110.6835 812.74984 + 480 6.8379261 -110.69468 -110.67435 787.9705 + 490 0.18134438 -110.69628 -110.69574 675.52792 + 500 2.0946523 -110.69918 -110.69295 696.82065 +Loop time of 31.775 on 1 procs for 500 steps with 24 atoms + +884.8% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -104.95614332 -110.698546127 -110.699182193 + Force two-norm initial, final = 19.119 0.234621 + Force max component initial, final = 11.7759 0.0903198 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 500 500 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 +Bond | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.00 +Neigh | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 +Comm | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 +Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00 +Modify | 31.771 | 31.771 | 31.771 | 0.0 | 99.99 +Other | | 0.002469 | | | 0.01 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 71 ave 71 max 71 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 27 +Ave neighs/atom = 1.125 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:31 diff --git a/examples/python/README.fix_python_move b/examples/python/README.fix_python_move new file mode 100644 index 0000000000..95730d327c --- /dev/null +++ b/examples/python/README.fix_python_move @@ -0,0 +1,16 @@ +This folder contains several LAMMPS input scripts and a python module +file py_nve.py to demonstrate the use of the fix style python/move +to reimplement NVE using Python. + +in.fix_python_move_nve_melt: +This is a version of the melt example which replaces the default NVE integrator +with a Python implementation. Fix python/move is used to create an +instance of the py_nve.NVE class which implements the required interface. +It demonstrates how to access LAMMPS data as numpy arrays. This gives direct +access to memory owned by the C++ code, allows easy manipulation through numpy +operations and avoids unnecessary copies. + +in.fix_python_move_nve_melt_opt: +This version of melt example uses NVE_Opt instead of NVE. While this Python +implementation is still much slower than the native version, it shows that +simple code transformations can lead to speedups. diff --git a/examples/python/funcs.py b/examples/python/funcs.py index f38aca53f2..71865f62f4 100644 --- a/examples/python/funcs.py +++ b/examples/python/funcs.py @@ -8,17 +8,21 @@ def loop(N,cut0,thresh,lmpptr): from lammps import lammps lmp = lammps(ptr=lmpptr) natoms = lmp.get_natoms() - - for i in range(N): - cut = cut0 + i*0.1 - lmp.set_variable("cut",cut) # set a variable in LAMMPS + try: + for i in range(N): + cut = cut0 + i*0.1 - lmp.command("pair_style lj/cut ${cut}") # LAMMPS command - #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + lmp.set_variable("cut",cut) # set a variable in LAMMPS + + lmp.command("pair_style lj/cut ${cut}") # LAMMPS command + #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + + lmp.command("pair_coeff * * 1.0 1.0") # ditto + lmp.command("run 10") # ditto + pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS + print("PE",pe/natoms,thresh) + if pe/natoms < thresh: return + except Exception as e: + print("LOOP error:", e) - lmp.command("pair_coeff * * 1.0 1.0") # ditto - lmp.command("run 10") # ditto - pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS - print("PE",pe/natoms,thresh) - if pe/natoms < thresh: return diff --git a/examples/python/in.fix_python b/examples/python/in.fix_python_invoke similarity index 88% rename from examples/python/in.fix_python rename to examples/python/in.fix_python_invoke index c98029a63b..f77cc15c90 100644 --- a/examples/python/in.fix_python +++ b/examples/python/in.fix_python_invoke @@ -33,8 +33,8 @@ def post_force_callback(lmp, v): """ fix 1 all nve -fix 2 all python 50 end_of_step end_of_step_callback -fix 3 all python 50 post_force post_force_callback +fix 2 all python/invoke 50 end_of_step end_of_step_callback +fix 3 all python/invoke 50 post_force post_force_callback #dump id all atom 50 dump.melt diff --git a/examples/python/in.fix_python_move_nve_melt b/examples/python/in.fix_python_move_nve_melt new file mode 100644 index 0000000000..24828d7445 --- /dev/null +++ b/examples/python/in.fix_python_move_nve_melt @@ -0,0 +1,23 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE + +thermo 50 +run 250 diff --git a/examples/python/in.fix_python_move_nve_melt_opt b/examples/python/in.fix_python_move_nve_melt_opt new file mode 100644 index 0000000000..9564ffa02e --- /dev/null +++ b/examples/python/in.fix_python_move_nve_melt_opt @@ -0,0 +1,23 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE_Opt + +thermo 50 +run 250 diff --git a/examples/python/in.python b/examples/python/in.python index c5aa504d43..9372c684d6 100644 --- a/examples/python/in.python +++ b/examples/python/in.python @@ -28,6 +28,7 @@ python simple here """ from __future__ import print_function def simple(): + foo = 0 print("Inside simple function") try: foo += 1 diff --git a/examples/python/py_nve.py b/examples/python/py_nve.py new file mode 100644 index 0000000000..79331528b1 --- /dev/null +++ b/examples/python/py_nve.py @@ -0,0 +1,118 @@ +from __future__ import print_function +import lammps +import ctypes +import traceback +import numpy as np + +class LAMMPSFix(object): + def __init__(self, ptr, group_name="all"): + self.lmp = lammps.lammps(ptr=ptr) + self.group_name = group_name + +class LAMMPSFixMove(LAMMPSFix): + def __init__(self, ptr, group_name="all"): + super(LAMMPSFixMove, self).__init__(ptr, group_name) + + def init(self): + pass + + def initial_integrate(self, vflag): + pass + + def final_integrate(self): + pass + + def initial_integrate_respa(self, vflag, ilevel, iloop): + pass + + def final_integrate_respa(self, ilevel, iloop): + pass + + def reset_dt(self): + pass + + +class NVE(LAMMPSFixMove): + """ Python implementation of fix/nve """ + def __init__(self, ptr, group_name="all"): + super(NVE, self).__init__(ptr) + assert(self.group_name == "all") + + def init(self): + dt = self.lmp.extract_global("dt", 1) + ftm2v = self.lmp.extract_global("ftm2v", 1) + self.ntypes = self.lmp.extract_global("ntypes", 0) + self.dtv = dt + self.dtf = 0.5 * dt * ftm2v + + def initial_integrate(self, vflag): + nlocal = self.lmp.extract_global("nlocal", 0) + mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + + for i in range(x.shape[0]): + dtfm = self.dtf / mass[int(atype[i])] + v[i,:]+= dtfm * f[i,:] + x[i,:] += self.dtv * v[i,:] + + def final_integrate(self): + nlocal = self.lmp.extract_global("nlocal", 0) + mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + + for i in range(v.shape[0]): + dtfm = self.dtf / mass[int(atype[i])] + v[i,:] += dtfm * f[i,:] + + +class NVE_Opt(LAMMPSFixMove): + """ Performance-optimized Python implementation of fix/nve """ + def __init__(self, ptr, group_name="all"): + super(NVE_Opt, self).__init__(ptr) + assert(self.group_name == "all") + + def init(self): + dt = self.lmp.extract_global("dt", 1) + ftm2v = self.lmp.extract_global("ftm2v", 1) + self.ntypes = self.lmp.extract_global("ntypes", 0) + self.dtv = dt + self.dtf = 0.5 * dt * ftm2v + self.mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + + def initial_integrate(self, vflag): + nlocal = self.lmp.extract_global("nlocal", 0) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + dtf = self.dtf + dtv = self.dtv + mass = self.mass + + dtfm = dtf / np.take(mass, atype) + dtfm.reshape((nlocal, 1)) + + for d in range(x.shape[1]): + v[:,d] += dtfm[:,0] * f[:,d] + x[:,d] += dtv * v[:,d] + + def final_integrate(self): + nlocal = self.lmp.extract_global("nlocal", 0) + mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) + atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) + v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) + f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) + dtf = self.dtf + dtv = self.dtv + mass = self.mass + + dtfm = dtf / np.take(mass, atype) + dtfm.reshape((nlocal, 1)) + + for d in range(v.shape[1]): + v[:,d] += dtfm[:,0] * f[:,d] diff --git a/examples/reax/AB/log.5Oct16.AB.g++.4 b/examples/reax/AB/log.5Oct16.AB.g++.4 deleted file mode 100644 index cfc4476ef5..0000000000 --- a/examples/reax/AB/log.5Oct16.AB.g++.4 +++ /dev/null @@ -1,70 +0,0 @@ -LAMMPS (5 Oct 2016) -# REAX potential for Nitroamines system -# ..... - -units real - -atom_style charge -read_data data.AB - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 104 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AB H B N -Reading potential file ffield.reax.AB with DATE: 2011-02-18 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.ab - -run 3000 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.622 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -8505.1816 0 -8505.1816 -673.36566 - 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 -Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms - -Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 -Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 -Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 -Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 -Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 -Other | | 0.003126 | | | 0.04 - -Nlocal: 26 ave 35 max 13 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 421 ave 450 max 377 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 847.25 ave 1149 max 444 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 3389 -Ave neighs/atom = 32.5865 -Neighbor list builds = 300 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:07 diff --git a/examples/reax/AB/log.5Oct16.AB.g++.1 b/examples/reax/AB/log.8Mar18.AB.g++.1 similarity index 50% rename from examples/reax/AB/log.5Oct16.AB.g++.1 rename to examples/reax/AB/log.8Mar18.AB.g++.1 index df7d20d8bc..065b1a1e67 100644 --- a/examples/reax/AB/log.5Oct16.AB.g++.1 +++ b/examples/reax/AB/log.8Mar18.AB.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 18.4119 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 - 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 -Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms + 3000 478.18595 -8398.4168 0 -8251.6025 1452.6935 +Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms -Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s +96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 -Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 -Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 -Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 -Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 -Other | | 0.004142 | | | 0.03 +Pair | 12.709 | 12.709 | 12.709 | 0.0 | 88.52 +Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.56 +Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.16 +Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 +Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 8.72 +Other | | 0.006263 | | | 0.04 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2927 ave 2927 max 2927 min +Neighs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2927 -Ave neighs/atom = 28.1442 +Total # of neighbors = 2866 +Ave neighs/atom = 27.5577 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:12 +Total wall time: 0:00:14 diff --git a/examples/reax/AB/log.8Mar18.AB.g++.4 b/examples/reax/AB/log.8Mar18.AB.g++.4 new file mode 100644 index 0000000000..1e02ec5725 --- /dev/null +++ b/examples/reax/AB/log.8Mar18.AB.g++.4 @@ -0,0 +1,81 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# REAX potential for Nitroamines system +# ..... + +units real + +atom_style charge +read_data data.AB + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 104 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AB H B N +Reading potential file ffield.reax.AB with DATE: 2011-02-18 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.ab + +run 3000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -8505.1816 0 -8505.1816 -673.36566 + 3000 555.17702 -8426.5541 0 -8256.1017 219.26856 +Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms + +Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s +94.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.0347 | 7.0652 | 7.1049 | 1.0 | 78.20 +Neigh | 0.18481 | 0.20727 | 0.22108 | 3.0 | 2.29 +Comm | 0.075175 | 0.11496 | 0.14517 | 7.4 | 1.27 +Output | 2.2888e-05 | 2.569e-05 | 3.1948e-05 | 0.0 | 0.00 +Modify | 1.6286 | 1.6421 | 1.6649 | 1.1 | 18.17 +Other | | 0.005646 | | | 0.06 + +Nlocal: 26 ave 35 max 13 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 420.25 ave 454 max 370 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 862.5 ave 1178 max 444 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 3450 +Ave neighs/atom = 33.1731 +Neighbor list builds = 300 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/reax/AuO/log.5Oct16.AuO.g++.1 b/examples/reax/AuO/log.8Mar18.AuO.g++.1 similarity index 52% rename from examples/reax/AuO/log.5Oct16.AuO.g++.1 rename to examples/reax/AuO/log.8Mar18.AuO.g++.1 index 7ae86b9d60..3c609ac023 100644 --- a/examples/reax/AuO/log.5Oct16.AuO.g++.1 +++ b/examples/reax/AuO/log.8Mar18.AuO.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 4 5 -Memory usage per processor = 144.382 Mbytes + binsize = 6, bins = 5 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -72201.743 0 -72201.743 -166.1947 - 100 69.043346 -72076.31 0 -71878.943 22702.308 -Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms + 0 0 -72201.743 0 -72201.743 -166.19482 + 100 69.043331 -72076.309 0 -71878.942 22702.89 +Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms -Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05 -Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78 -Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04 -Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 -Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12 -Other | | 0.001267 | | | 0.01 +Pair | 15.373 | 15.373 | 15.373 | 0.0 | 83.38 +Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19 +Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04 +Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 +Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38 +Other | | 0.001366 | | | 0.01 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/reax/AuO/log.5Oct16.AuO.g++.4 b/examples/reax/AuO/log.8Mar18.AuO.g++.4 similarity index 51% rename from examples/reax/AuO/log.5Oct16.AuO.g++.4 rename to examples/reax/AuO/log.8Mar18.AuO.g++.4 index 01f29738f2..ed98e1f2f4 100644 --- a/examples/reax/AuO/log.5Oct16.AuO.g++.4 +++ b/examples/reax/AuO/log.8Mar18.AuO.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 4 5 -Memory usage per processor = 80.1039 Mbytes + binsize = 6, bins = 5 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 87.17 | 87.17 | 87.17 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -72201.743 0 -72201.743 -166.20356 - 100 69.043372 -72076.31 0 -71878.943 22701.855 -Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms + 0 0 -72201.743 0 -72201.743 -166.2027 + 100 69.043379 -72076.31 0 -71878.943 22701.771 +Loop time of 8.44797 on 4 procs for 100 steps with 960 atoms -Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.256 ns/day, 93.866 hours/ns, 11.837 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50 -Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16 -Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25 -Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00 -Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08 -Other | | 0.0007888 | | | 0.01 +Pair | 7.3702 | 7.3757 | 7.3879 | 0.3 | 87.31 +Neigh | 0.28875 | 0.29449 | 0.29747 | 0.6 | 3.49 +Comm | 0.015008 | 0.027055 | 0.032681 | 4.3 | 0.32 +Output | 2.4319e-05 | 2.8551e-05 | 3.8624e-05 | 0.0 | 0.00 +Modify | 0.74721 | 0.74985 | 0.75539 | 0.4 | 8.88 +Other | | 0.0008975 | | | 0.01 Nlocal: 240 ave 240 max 240 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:07 +Total wall time: 0:00:08 diff --git a/examples/reax/CHO/log.5Oct16.CHO.g++.1 b/examples/reax/CHO/log.8Mar18.CHO.g++.1 similarity index 53% rename from examples/reax/CHO/log.5Oct16.CHO.g++.1 rename to examples/reax/CHO/log.8Mar18.CHO.g++.1 index 2e346f7585..305ccbf3a0 100644 --- a/examples/reax/CHO/log.5Oct16.CHO.g++.1 +++ b/examples/reax/CHO/log.8Mar18.CHO.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 17.7936 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -10226.557 0 -10226.557 -106.09789 - 3000 548.72503 -10170.457 0 -10000.349 34.314945 -Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms + 0 0 -10226.557 0 -10226.557 -106.09755 + 3000 548.5116 -10170.389 0 -10000.348 40.372297 +Loop time of 12.6046 on 1 procs for 3000 steps with 105 atoms -Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.141 ns/day, 4.668 hours/ns, 238.008 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.41 -Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.42 -Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.14 -Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 -Modify | 1.1563 | 1.1563 | 1.1563 | 0.0 | 10.00 -Other | | 0.004084 | | | 0.04 +Pair | 10.931 | 10.931 | 10.931 | 0.0 | 86.72 +Neigh | 0.33107 | 0.33107 | 0.33107 | 0.0 | 2.63 +Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.14 +Output | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.00 +Modify | 1.3197 | 1.3197 | 1.3197 | 0.0 | 10.47 +Other | | 0.005059 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:11 +Total wall time: 0:00:12 diff --git a/examples/reax/CHO/log.5Oct16.CHO.g++.4 b/examples/reax/CHO/log.8Mar18.CHO.g++.4 similarity index 51% rename from examples/reax/CHO/log.5Oct16.CHO.g++.4 rename to examples/reax/CHO/log.8Mar18.CHO.g++.4 index 3536b91228..2bc19dc789 100644 --- a/examples/reax/CHO/log.5Oct16.CHO.g++.4 +++ b/examples/reax/CHO/log.8Mar18.CHO.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... @@ -28,30 +29,40 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.9938 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.75 | 12.85 | 13.81 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -10226.557 0 -10226.557 -106.0974 - 3000 547.91377 -10170.194 0 -10000.338 61.118402 -Loop time of 6.51546 on 4 procs for 3000 steps with 105 atoms + 0 0 -10226.557 0 -10226.557 -106.09745 + 3000 548.30567 -10170.323 0 -10000.346 47.794514 +Loop time of 7.42367 on 4 procs for 3000 steps with 105 atoms -Performance: 9.946 ns/day, 2.413 hours/ns, 460.443 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 8.729 ns/day, 2.750 hours/ns, 404.113 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.9869 | 5.0615 | 5.1246 | 2.3 | 77.68 -Neigh | 0.12213 | 0.14723 | 0.17304 | 5.5 | 2.26 -Comm | 0.05189 | 0.11582 | 0.18932 | 15.4 | 1.78 -Output | 1.812e-05 | 2.0564e-05 | 2.5988e-05 | 0.1 | 0.00 -Modify | 1.1626 | 1.1878 | 1.2122 | 1.9 | 18.23 -Other | | 0.003059 | | | 0.05 +Pair | 5.3058 | 5.4086 | 5.4922 | 3.1 | 72.86 +Neigh | 0.14791 | 0.17866 | 0.2106 | 6.5 | 2.41 +Comm | 0.080185 | 0.16666 | 0.26933 | 17.7 | 2.24 +Output | 2.5988e-05 | 2.8491e-05 | 3.4571e-05 | 0.0 | 0.00 +Modify | 1.6364 | 1.6658 | 1.6941 | 2.0 | 22.44 +Other | | 0.003964 | | | 0.05 Nlocal: 26.25 ave 45 max 6 min Histogram: 1 0 1 0 0 0 0 0 1 1 @@ -67,4 +78,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/reax/FC/log.5Oct16.FC.g++.1 b/examples/reax/FC/log.8Mar18.FC.g++.1 similarity index 67% rename from examples/reax/FC/log.5Oct16.FC.g++.1 rename to examples/reax/FC/log.8Mar18.FC.g++.1 index e669c39169..1e2f723966 100644 --- a/examples/reax/FC/log.5Oct16.FC.g++.1 +++ b/examples/reax/FC/log.8Mar18.FC.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... @@ -29,13 +30,23 @@ thermo 1 dump 4 all xyz 5000 dumpnpt.xyz run 10 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 28 27 17 -Memory usage per processor = 440.212 Mbytes + binsize = 6, bins = 28 27 17 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes Step Temp E_pair TotEng Press 0 0 -808525.04 -808525.04 58194.694 1 4.9935726 -808803.89 -808546.69 58205.825 @@ -48,20 +59,20 @@ Step Temp E_pair TotEng Press 8 320.17692 -826387.27 -809896.43 58886.877 9 404.17073 -831129.48 -810312.5 59064.551 10 497.02486 -836425.19 -810825.72 59260.714 -Loop time of 20.3094 on 1 procs for 10 steps with 17280 atoms +Loop time of 21.5054 on 1 procs for 10 steps with 17280 atoms -Performance: 0.009 ns/day, 2820.746 hours/ns, 0.492 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.008 ns/day, 2986.857 hours/ns, 0.465 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 18.124 | 18.124 | 18.124 | 0.0 | 89.24 -Neigh | 0.072459 | 0.072459 | 0.072459 | 0.0 | 0.36 -Comm | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.00 -Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.00 -Modify | 2.1109 | 2.1109 | 2.1109 | 0.0 | 10.39 -Other | | 0.0005426 | | | 0.00 +Pair | 19.008 | 19.008 | 19.008 | 0.0 | 88.39 +Neigh | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.39 +Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.00 +Output | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.00 +Modify | 2.4109 | 2.4109 | 2.4109 | 0.0 | 11.21 +Other | | 0.0004592 | | | 0.00 Nlocal: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -85,7 +96,7 @@ timestep 0.2 #dump 6 all custom 5000 dumpidtype.dat id type x y z run 10 -Memory usage per processor = 440.212 Mbytes +Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes Step Temp E_pair TotEng Press 10 497.02486 -836425.19 -810825.72 59260.714 11 601.65141 -841814.22 -810825.91 59489.422 @@ -98,20 +109,20 @@ Step Temp E_pair TotEng Press 18 1623.072 -894534.04 -810937.04 61739.541 19 1812.1865 -904337.99 -811000.57 62200.561 20 2011.5899 -915379.19 -811771.41 63361.151 -Loop time of 20.3051 on 1 procs for 10 steps with 17280 atoms +Loop time of 21.362 on 1 procs for 10 steps with 17280 atoms -Performance: 0.009 ns/day, 2820.155 hours/ns, 0.492 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.008 ns/day, 2966.945 hours/ns, 0.468 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 18.008 | 18.008 | 18.008 | 0.0 | 88.69 -Neigh | 0.069963 | 0.069963 | 0.069963 | 0.0 | 0.34 -Comm | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.00 -Output | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.00 -Modify | 2.225 | 2.225 | 2.225 | 0.0 | 10.96 -Other | | 0.0005276 | | | 0.00 +Pair | 18.793 | 18.793 | 18.793 | 0.0 | 87.97 +Neigh | 0.077047 | 0.077047 | 0.077047 | 0.0 | 0.36 +Comm | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.00 +Output | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.00 +Modify | 2.4897 | 2.4897 | 2.4897 | 0.0 | 11.65 +Other | | 0.0004568 | | | 0.00 Nlocal: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -127,4 +138,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:45 +Total wall time: 0:00:47 diff --git a/examples/reax/FC/log.5Oct16.FC.g++.4 b/examples/reax/FC/log.8Mar18.FC.g++.4 similarity index 67% rename from examples/reax/FC/log.5Oct16.FC.g++.4 rename to examples/reax/FC/log.8Mar18.FC.g++.4 index f231107270..76dcadfb0f 100644 --- a/examples/reax/FC/log.5Oct16.FC.g++.4 +++ b/examples/reax/FC/log.8Mar18.FC.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... @@ -29,13 +30,23 @@ thermo 1 dump 4 all xyz 5000 dumpnpt.xyz run 10 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 28 27 17 -Memory usage per processor = 140.018 Mbytes + binsize = 6, bins = 28 27 17 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 Mbytes Step Temp E_pair TotEng Press 0 0 -808525.04 -808525.04 58194.694 1 4.9935726 -808803.89 -808546.69 58205.825 @@ -48,20 +59,20 @@ Step Temp E_pair TotEng Press 8 320.17692 -826387.27 -809896.43 58886.877 9 404.17073 -831129.48 -810312.5 59064.551 10 497.02486 -836425.19 -810825.72 59260.714 -Loop time of 5.47494 on 4 procs for 10 steps with 17280 atoms +Loop time of 6.02109 on 4 procs for 10 steps with 17280 atoms -Performance: 0.032 ns/day, 760.408 hours/ns, 1.827 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.029 ns/day, 836.262 hours/ns, 1.661 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5958 | 4.7748 | 4.8852 | 5.4 | 87.21 -Neigh | 0.021961 | 0.022104 | 0.022431 | 0.1 | 0.40 -Comm | 0.0077388 | 0.11804 | 0.29694 | 34.2 | 2.16 -Output | 0.00047708 | 0.00051123 | 0.0005939 | 0.2 | 0.01 -Modify | 0.55906 | 0.55927 | 0.55946 | 0.0 | 10.22 -Other | | 0.0002034 | | | 0.00 +Pair | 4.9482 | 5.1186 | 5.3113 | 7.4 | 85.01 +Neigh | 0.024811 | 0.025702 | 0.027556 | 0.7 | 0.43 +Comm | 0.0027421 | 0.19541 | 0.36565 | 38.1 | 3.25 +Output | 0.00053239 | 0.00057119 | 0.00067186 | 0.0 | 0.01 +Modify | 0.67876 | 0.68059 | 0.68165 | 0.1 | 11.30 +Other | | 0.0001779 | | | 0.00 Nlocal: 4320 ave 4320 max 4320 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -85,7 +96,7 @@ timestep 0.2 #dump 6 all custom 5000 dumpidtype.dat id type x y z run 10 -Memory usage per processor = 140.018 Mbytes +Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 Mbytes Step Temp E_pair TotEng Press 10 497.02486 -836425.19 -810825.72 59260.714 11 601.65141 -841814.22 -810825.91 59489.422 @@ -98,20 +109,20 @@ Step Temp E_pair TotEng Press 18 1623.072 -894534.04 -810937.04 61739.541 19 1812.1865 -904337.99 -811000.57 62200.561 20 2011.5899 -915379.19 -811771.41 63361.151 -Loop time of 5.49026 on 4 procs for 10 steps with 17280 atoms +Loop time of 6.08805 on 4 procs for 10 steps with 17280 atoms -Performance: 0.031 ns/day, 762.536 hours/ns, 1.821 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.028 ns/day, 845.563 hours/ns, 1.643 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5657 | 4.7603 | 4.8596 | 5.4 | 86.70 -Neigh | 0.021023 | 0.021468 | 0.022176 | 0.3 | 0.39 -Comm | 0.016467 | 0.1157 | 0.31031 | 34.7 | 2.11 -Output | 0.00047684 | 0.00050694 | 0.00059295 | 0.2 | 0.01 -Modify | 0.59135 | 0.59207 | 0.59251 | 0.1 | 10.78 -Other | | 0.0001938 | | | 0.00 +Pair | 4.9124 | 5.1008 | 5.3405 | 8.3 | 83.78 +Neigh | 0.023652 | 0.024473 | 0.025996 | 0.6 | 0.40 +Comm | 0.0020971 | 0.24171 | 0.43023 | 38.0 | 3.97 +Output | 0.00056076 | 0.00060701 | 0.00072312 | 0.0 | 0.01 +Modify | 0.71869 | 0.72023 | 0.72107 | 0.1 | 11.83 +Other | | 0.0001827 | | | 0.00 Nlocal: 4320 ave 4320 max 4320 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -127,4 +138,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:12 +Total wall time: 0:00:13 diff --git a/examples/reax/HNS/README.txt b/examples/reax/HNS/README.txt new file mode 100644 index 0000000000..465d64d171 --- /dev/null +++ b/examples/reax/HNS/README.txt @@ -0,0 +1,49 @@ +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS + +Authors: Mitchell Wood, Stan Moore, and Aidan Thompson, Sandia National Labs +Date: 2017-10-17 +Questions: Mitchell Wood, mitwood@sandia.gov + +---------ReaxFF Benchmark Files--------- +1) in.reaxc.hns +2) data.hns-equil +3) ffield.reax.hns + +---------File Description--------- + +1) LAMMPS input file for this test. + The file is read line by line looking for keywords to set up this run. + It will read in the configuration given by the argument of the read_data command, which is supplied in this distribution. + The type of simulation is set by the 'fix' commands, dynamic charges are controlled with 'fix qeq' and the integration style is given as 'fix nve' here. + More information about each of the individual commands can be found online at lammps.sandia.gov in the user manual section. + + *There are four free varaibles in this file, three of which control the size of the simulation and the last will dictate how many MD time steps are taken. + *The size of the system is controlled by the 'replicate' command given the values of $x, $y and $z. + *The number of timesteps taken is controlled by the 'run' command given the value of $t + + It is worth noting that these four free variables can be set at the command line when the simulation is invoked rather than editing the file by hand prior to each run. + + Example syntax: + lmp_serial -in in.reaxc.hns -v x 2 -v y 2 -v z 2 -v t 100 + +2) LAMMPS Data file for crystalline HNS + This file matches the LAMMPS data format, more information about this data structure can be found at lammps.sandia.gov + + This particular data file is of the energetic material Hexanitrostilbene (HNS) with atom_style charge (id type q x y z). + The file contains eight molecules (2 unit cells). + + Chemical Name: Hexanitrostilbene + Molecule Composition: C14H6N6O12 + IUPAC Name: 1,3,5-Trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene + + Phyical Properties (Gerard F., Hardy A. Acta Cryst. (1988) 1283-1287) + Density: 1.741 g/cc + Crystal Structure: Monoclinic P2(1)/c + Molecules per Unit Cell: 4 + Lattice Constants: a=22.326 + b=5.5706 + c=14.667 + beta=110.04 deg + +3) ReaxFF force field file. + Details about this particular parameterization can be found in T.-R. Shan, R. R. Wixom, A. P. Thompson, "Atomistic Simulation of Nanoscale Void-Enhanced Initiation in Hexanitrostilbene", Proc. 15th International Detonation Symposium, pp. 962-969, SAND Number: SAND2014-15518J diff --git a/examples/reax/HNS/data.hns-equil b/examples/reax/HNS/data.hns-equil new file mode 100644 index 0000000000..5adda8822a --- /dev/null +++ b/examples/reax/HNS/data.hns-equil @@ -0,0 +1,631 @@ +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +304 atoms +4 atom types + +0.0000000000000000e+00 2.2326000000000001e+01 xlo xhi +0.0000000000000000e+00 1.1141200000000000e+01 ylo yhi +0.0000000000000000e+00 1.3778966000000000e+01 zlo zhi +0.0000000000000000e+00 -5.0260300000000004e+00 0.0000000000000000e+00 xy xz yz + +Masses + +1 12 +2 1.008 +3 15.999 +4 14 + +Atoms + +30 1 -1.5978703752096285e-03 1.2032863869865822e+00 2.8256400602546141e+00 1.6550970119417108e+00 0 0 0 +34 1 1.4609342964817035e-01 1.9907567656339498e+00 4.0380967812225812e+00 1.6037009557414807e+00 0 0 0 +38 1 -1.1313442904350110e-01 2.3735208752501014e+00 4.6358508212064597e+00 2.8207166456035706e+00 0 0 0 +42 1 1.6137623866269668e-01 2.2068159183466545e+00 3.9155626912486312e+00 4.0393199600260017e+00 0 0 0 +46 1 -1.3231732350799086e-01 1.6723546283637456e+00 2.6490843099361769e+00 4.0718695650174555e+00 0 0 0 +50 1 1.3924326618460361e-01 1.0432796609680879e+00 2.1377763017045028e+00 2.8779760001142254e+00 0 0 0 +2 1 1.0355454307915037e-02 9.2365304282304432e+00 3.0315922757175588e+00 5.8645178945136656e-01 0 0 0 +83 3 -1.1387168269097275e-01 -2.8903688091767799e-01 4.4353520665316273e+00 5.8542082062284990e+00 0 0 0 +151 2 2.4137857976817839e-01 -1.2098303319415862e+00 6.2642360580370904e-01 6.3751534971040620e+00 0 0 0 +90 3 -1.4867175259103951e-01 2.7301832997028690e+00 4.2208910046400874e+00 6.4748944299312052e+00 0 0 0 +62 3 -1.4102407432432201e-01 9.4127387076516271e+00 5.0642928548941315e+00 3.6732353442096048e+00 0 0 0 +98 3 -1.4663622654196759e-01 -3.6147625406370998e-01 6.2032706772140034e-01 4.2927916563248019e+00 0 0 0 +54 1 -4.5611437629532792e-02 4.5789128567777315e-01 2.3037414864278984e+00 4.4853180490390432e-01 0 0 0 +87 3 -1.8118678506945068e-01 3.4239328769587729e-01 2.4978291763591067e+00 6.8433313861644862e+00 0 0 0 +122 4 -1.3816556601478763e-03 2.7347000852858909e+00 4.7780564701856187e+00 5.2860122928435764e+00 0 0 0 +126 4 3.6742909094152829e-03 2.4236147574090339e-01 8.2881803614262350e-01 3.1300069722778523e+00 0 0 0 +106 4 5.0380311643663904e-03 9.5333959154754595e+00 4.9409481826854691e+00 2.4063719536640074e+00 0 0 0 +146 2 2.5678858551879979e-01 1.6690771913639459e+00 2.1486485750781656e+00 4.9718402573987817e+00 0 0 0 +110 4 1.6289496724444380e-03 5.3102382664427816e+00 1.9205393567101749e+00 2.1572449075775788e+00 0 0 0 +150 2 2.1173170721002404e-01 7.5386951474057873e-01 1.3549807632892001e+00 9.3638420990104679e-02 0 0 1 +6 1 1.1953236006118220e-01 8.7624714685569316e+00 3.7188181320106537e+00 1.7053122151642655e+00 0 0 0 +10 1 -1.2241319991927709e-01 7.5639831402718549e+00 3.2619209383245216e+00 2.2783314043500087e+00 0 0 0 +14 1 1.6332523038636718e-01 6.7064629894786840e+00 2.3225374933384266e+00 1.5993053103840011e+00 0 0 0 +18 1 -1.2740222789777322e-01 7.1960583589051836e+00 1.7158122662355066e+00 4.4569871516692844e-01 0 0 0 +27 1 -5.3470339611564929e-02 8.2035551240691014e+00 5.2145834528427404e+00 6.7535330772512978e+00 0 0 0 +130 2 2.6175533983311156e-01 7.2291088343383372e+00 3.7463444170136344e+00 3.1894666598585886e+00 0 0 0 +115 4 -1.0266178820511205e-02 6.5003245602926247e+00 1.9837100341352589e+00 5.4205438257015626e+00 0 0 0 +70 3 -1.9659495203039720e-01 4.8736785299263445e+00 6.8433015433575883e-01 2.0399570769464188e+00 0 0 0 +66 3 -1.4139946566263059e-01 4.6669037558628865e+00 2.7410416721294739e+00 2.9336061027665226e+00 0 0 0 +79 3 -1.4677703049809945e-01 7.3812392124196062e+00 1.4179852894043470e+00 4.6640710482179113e+00 0 0 0 +75 3 -1.6908670824429517e-01 6.1211322589023460e+00 3.2420945874253642e+00 5.3132771020098115e+00 0 0 0 +139 2 2.5448108175084960e-01 8.4566882159339229e+00 4.3172025545808355e+00 6.2369390618225014e+00 0 0 0 +23 1 1.3477422750843063e-01 6.0540050656644713e+00 1.1700924054581945e+00 6.6706585187016119e+00 0 0 0 +118 4 -1.5835790692106114e-02 2.4504894190711446e+00 4.5478624528845764e+00 2.3408689744414402e-01 0 0 0 +26 1 -5.8799784794887205e-02 1.0677497585216404e+01 3.3270395487987150e+00 2.1937163062090195e-01 0 0 1 +135 2 2.2667543991902223e-01 4.2303516292691130e+00 2.3680991399220881e+00 6.7600909900965371e+00 0 0 0 +134 2 2.6603700384712170e-01 1.5553791693879147e+00 9.2759126357203769e-01 1.3751336880718977e+01 0 0 -1 +35 1 1.3619576950915824e-01 -6.1123259368930594e-01 4.2744050950379879e+00 8.2689176641591953e+00 0 0 0 +39 1 -1.3619776752057167e-01 2.1174961291658523e-02 3.7911192964937714e+00 9.4031145771372433e+00 0 0 0 +43 1 1.7616533882120664e-01 -2.4082821430091039e-01 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+213 5.0359888288056447e-03 -3.2459317567451623e-03 -6.0422204701546540e-03 +161 3.1496494652942433e-03 -5.4032811877358826e-03 -1.8404083591310836e-03 +221 -7.0837711227610673e-05 3.5642763354140797e-03 7.1267387665626429e-03 +253 -1.1552964427254658e-03 8.1061938945047457e-03 6.8560275135920814e-04 +232 7.1516069443152200e-04 6.9884991537049641e-03 1.9456377945585132e-03 +257 9.7287812908641580e-03 5.6802362058564610e-04 -1.9896602364413026e-03 +261 3.5641606450239399e-03 1.1263657016134332e-03 -4.9800485874682988e-03 +268 -2.4182201566053767e-03 5.6517425572549286e-04 -4.7968007270599378e-03 +281 1.8023451989382603e-02 -2.0011466408538753e-02 2.6788628047223523e-03 +76 3.6833438514848591e-03 -7.5314593270302587e-03 2.3036184377253134e-03 +269 5.4766103896972693e-04 1.0714454448212749e-04 -2.9150182080626727e-03 +293 -1.5803838932239959e-02 4.4565921908284638e-03 6.0777345016507587e-03 +185 -4.2480671256378598e-03 -7.4956530350122502e-04 8.8480321154379964e-03 +189 -2.1548899566118220e-03 1.5465752986606573e-03 -1.2754684317658836e-03 +193 -3.2970116016428075e-03 -5.5091314245397441e-03 4.6300273271534225e-03 +249 2.0185063121804770e-03 -3.3503108367265821e-03 6.4889425299302387e-03 +201 4.9894242342005612e-04 2.0554328851371461e-03 -2.2943565378546371e-03 +273 7.2763997976980747e-04 -1.0896643067098042e-03 7.1256273183209901e-03 +236 2.0690907685087471e-03 6.8363977716210979e-03 4.1459649884454768e-03 +297 1.3621128083419113e-02 1.6046581101408330e-02 4.8457931367957398e-03 +241 -2.5291016298909096e-03 1.4215869718728002e-03 -1.9884597198944918e-03 +245 -5.2221318448004168e-03 -1.7800664058218062e-04 4.4010035123521704e-04 +217 -1.7843053411821738e-03 -1.6528038759970564e-03 -2.3128643778518122e-04 +181 1.2770006041816402e-03 9.0821236224940469e-03 -6.7109253232624253e-04 +292 4.6641003179734592e-03 -1.5497869295909884e-02 9.9209229002761717e-03 +180 -2.3945351490970031e-03 2.1740953931129073e-04 6.0240486612073230e-03 +153 9.1376359130041884e-04 1.2619379366518707e-03 -1.1019889044123631e-03 +288 9.1870458102437658e-03 1.2778922312094822e-02 -2.1072238127411075e-02 +45 -7.7724575331532535e-04 -1.7141020628976028e-03 5.6759226356627775e-03 +304 -2.5582451057078827e-02 -2.2645536121991501e-02 -1.4290517463409140e-02 +301 -5.9841500766453981e-03 -1.5684175634367186e-03 -2.4956264538292219e-02 +160 3.9339801689694557e-03 -3.6126921625193411e-03 -2.4443523541620845e-03 +164 8.1230468881143946e-03 -9.3521431341237662e-03 -3.5308117479258393e-04 +168 4.9446040375734903e-03 -8.2154773760103651e-04 -1.0492769229361480e-02 +172 2.6148305794376089e-03 2.6504247099737371e-03 -2.7694367959707113e-03 +212 4.4593645697807213e-03 -1.4573503711062438e-05 -1.3782207140241650e-03 +300 -1.8679506789017677e-03 -2.0469993534843488e-02 -3.8301874388749933e-03 +173 -1.6137581443588121e-03 2.0965695130792921e-03 -4.0201255392549005e-03 +252 1.9637421273734318e-03 -4.1845350440895444e-04 9.1914352340609893e-04 +220 4.8425364408329402e-03 4.1558131563977632e-03 -4.5732135892261249e-03 +224 -5.0106731049793761e-03 6.3056084400456101e-03 -2.5402324427869867e-03 +225 2.3074874398853491e-03 -8.2581204918229945e-03 5.7223482227764808e-03 +229 -3.1949429657485212e-03 1.2470862731982931e-03 1.6206842413737377e-03 +260 -1.7356077348708357e-03 -6.6380421726333931e-04 4.9344441008672127e-03 +264 -1.4170245024577935e-03 2.5892297874871607e-03 6.1212726394288964e-04 +265 -2.0491154530031591e-03 -4.6743453933109679e-03 2.6620072482574646e-03 +284 1.0822583460626851e-02 1.1993987876701846e-02 3.7723405443682773e-02 +156 3.2121442419044783e-03 7.5002892289370033e-03 1.9824119709575898e-03 +296 -2.5491930009982500e-02 -2.3854508590914567e-02 -7.4606589514458746e-03 +184 -1.9223239057771181e-03 -4.9053534641709537e-04 1.2211379250644705e-03 +188 1.2636857357410621e-03 -4.9864683204641908e-03 -1.3531293825327969e-03 +192 -7.7727559158047056e-03 3.7612632558858211e-03 4.7003948322159681e-03 +196 -2.8825133856888118e-03 3.9250757025840674e-03 5.0909854172008495e-04 +200 -7.4421531526066200e-03 -1.5108146428348063e-03 4.2441546002170358e-03 +204 -4.5541880771186351e-03 2.2282891439829376e-03 9.6246255590907315e-03 +208 5.5460189242739375e-04 -8.5643343980268936e-04 4.6961691086096109e-03 +233 -9.7408104129497115e-04 2.0917875306183170e-03 1.6045486422407123e-03 +276 -1.0986838142969923e-03 5.4315792533420901e-03 5.0077081054951244e-03 +244 -1.2183665223623778e-03 -4.2193410981771198e-03 -2.7354288515525696e-03 +280 1.3552010403368481e-03 6.3132429381080192e-04 1.7031901341229926e-04 +256 -2.2077829342060304e-03 1.6772588023449473e-03 2.2350654447874461e-04 +216 1.2254364422878230e-03 2.0994512158283556e-03 -2.0172376558553222e-03 +272 2.1464441432257797e-03 -1.8486660410473694e-04 1.9014747511050384e-03 +240 3.1573950446869229e-04 -3.7605367960744638e-04 2.3191303881599541e-04 +289 -1.2039974662100633e-02 2.6395586163545951e-03 -2.8478645629107940e-02 +177 6.1157082891864691e-03 6.9161818478923455e-04 -3.0081137643864736e-03 +96 -3.1669072586457290e-03 -6.3737086224948253e-03 1.5172924185041878e-03 +285 -1.2188701008670824e-02 -1.7123376677445068e-02 2.0830072814090890e-02 diff --git a/examples/reax/HNS/ffield.reax.hns b/examples/reax/HNS/ffield.reax.hns new file mode 100644 index 0000000000..ccf7ab71a0 --- /dev/null +++ b/examples/reax/HNS/ffield.reax.hns @@ -0,0 +1,168 @@ +Reactive MD-force field: c/h/o/s/f/cl Jan30_2012 + 39 ! Number of general parameters + 50.0000 !p(boc1) + 9.5469 !p(boc2) + 26.5405 !p(coa2) + 1.5105 !p(trip4) + 6.6630 !p(trip3) + 70.0000 !kc2 + 1.0588 !p(ovun6) + 4.6000 !p(trip2) + 12.1176 !p(ovun7) + 13.3056 !p(ovun8) + -60.1292 !p(trip1) + 0.0000 !Lower Taper-radius (swa) + 10.0000 !Upper Taper-radius (swb) + 0.0000 !not used + 33.8667 !p(val7) + 6.0891 !p(lp1) + 1.0563 !p(val9) + 2.0384 !p(val10) + 6.1431 !not used + 6.9290 !p(pen2) + 0.3989 !p(pen3) + 3.9954 !p(pen4) + 0.0000 !not used + 5.7796 !p(tor2) + 10.0000 !p(tor3) + 1.9487 !p(tor4) + 0.0000 !not used + 2.1645 !p(cot2) + 1.5591 !p(vdW1) + 0.1000 !Cutoff for bond order*100 (cutoff) + 2.1365 !p(coa4) + 0.6991 !p(ovun4) + 50.0000 !p(ovun3) + 1.8512 !p(val8) + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 2.6962 !p(coa3) + 4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma + alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. + ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. + p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. + C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 + 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 + 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 + 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 + -0.1000 0.0000 55.0000 1.9771 3.3517 0.7571 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 + 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 + 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + N 1.6157 3.0000 14.0000 1.9376 0.1203 1.0000 1.2558 5.0000 + 9.4267 26.8500 4.0000 8.6294 100.0000 7.6099 7.7500 2.0000 + 1.0439 0.1000 119.9837 1.7640 2.7409 2.3814 0.9745 0.0000 + -6.5798 4.4843 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b + p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) + 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 + 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 + 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 + 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 + 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 + 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 + 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 + 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 + 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 + 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 + 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 + 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 + 1 4 175.7446 131.3190 132.3859 -0.5827 -0.2709 1.0000 29.9009 0.8400 + 1.9511 -0.2103 7.4487 1.0000 -0.1150 5.8717 1.0000 0.0000 + 2 4 161.1063 0.0000 0.0000 -0.1387 0.0000 1.0000 6.0000 0.7276 + 0.6127 1.0000 0.0000 1.0000 -0.0395 7.2218 0.0000 0.0000 + 3 4 86.0536 180.5864 40.0000 1.0000 -0.4462 1.0000 34.9336 0.2000 + 0.8154 -0.2175 7.0255 1.0000 -0.1937 5.2140 1.0000 0.0000 + 4 4 134.6492 66.2329 149.2707 -0.7228 -0.1000 1.0000 19.0850 1.0000 + 0.6060 -0.2050 9.7308 1.0000 -0.1791 5.8008 1.0000 0.0000 + 6 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r + 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 + 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 + 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 + 1 4 0.1398 1.9263 10.1847 1.4778 1.1446 1.1216 + 2 4 0.0480 2.3000 9.0050 1.0156 -1.0000 -1.0000 + 3 4 0.0942 1.9531 10.3265 1.3018 1.0984 1.0125 + 40 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); + 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 + 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 + 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 + 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 + 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 + 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 + 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 + 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 + 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 4 61.6894 9.9742 3.5920 0.0000 5.0000 50.0000 2.2098 + 3 1 4 67.5853 29.6915 1.8611 0.0000 3.0000 0.0000 1.5926 + 4 1 4 53.0437 35.9280 1.7824 0.0000 5.0000 0.0000 4.0000 + 2 1 4 66.9313 25.8025 3.5718 0.0000 0.0600 0.0000 1.0946 + 1 3 4 71.7246 38.5022 1.1738 0.0000 1.6310 0.0000 1.2782 + 3 3 4 83.0764 35.5413 1.4072 0.0000 1.6310 0.0000 1.1439 + 4 3 4 79.3317 40.0000 2.3424 0.0000 1.6310 0.0000 1.0061 + 2 3 4 81.0695 40.0000 2.0285 0.0000 0.1218 0.0000 1.4477 + 1 4 1 68.9764 14.3404 1.9702 0.0000 1.3606 0.0000 1.0000 + 1 4 3 76.1086 35.0355 1.0724 0.0000 1.6777 0.0000 1.6071 + 1 4 4 81.8917 25.7475 0.7287 0.0000 2.0100 0.0000 1.9350 + 3 4 3 80.1274 24.7547 1.7946 -10.0963 1.6777 0.0000 3.2815 + 3 4 4 83.6527 36.3627 1.0967 -0.9193 1.6777 0.0000 1.0000 + 4 4 4 90.0000 44.3028 1.6659 0.0000 0.7529 0.0000 1.2398 + 1 4 2 76.9847 29.2262 0.9407 0.0000 0.0300 0.0000 2.6196 + 2 4 3 85.4080 40.0000 1.7549 0.0000 0.0222 0.0000 1.0774 + 2 4 4 83.5658 40.0000 1.3540 0.0000 0.0222 0.0000 2.6397 + 2 4 2 58.0387 1.1862 3.9770 0.0000 0.0222 0.0000 1.0000 + 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 + 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 31 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n + 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 + 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 + 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 + 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 + 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 + 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 + 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 + 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 + 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 + 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 + 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 + 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 + 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 + 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 + 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 + 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 0 1 4 0 -0.5473 25.3808 0.9931 -4.3407 -3.0000 0.0000 0.0000 + 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 4 0 2.0000 71.9948 -0.8805 -6.1274 -2.7831 0.0000 0.0000 + 0 4 4 0 2.0000 90.0000 -0.7837 -9.0000 -2.0000 0.0000 0.0000 + 4 1 4 4 -2.0000 90.0000 -0.0279 -7.5866 -0.1000 0.0000 0.0000 + 4 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3 + 3 2 3 2.0000 -2.0000 1.5000 19.5000 + 3 2 4 1.9000 -2.0000 1.7976 19.0000 + 4 2 3 1.9000 -2.0000 1.7976 19.0000 + 4 2 4 1.9000 -2.0000 1.7976 19.0000 diff --git a/examples/reax/HNS/in.reaxc.hns b/examples/reax/HNS/in.reaxc.hns new file mode 100644 index 0000000000..775a389eca --- /dev/null +++ b/examples/reax/HNS/in.reaxc.hns @@ -0,0 +1,40 @@ +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +variable x index 2 +variable y index 2 +variable z index 2 +variable t index 100 + + +units real +atom_style charge +atom_modify sort 100 0.0 # optional +dimension 3 +boundary p p p +box tilt large + +read_data data.hns-equil +replicate $x $y $z bbox + + +pair_style reax/c NULL +pair_coeff * * ffield.reax.hns C H O N + +compute reax all pair reax/c + +neighbor 1.0 bin +neigh_modify every 20 delay 0 check no + +timestep 0.1 + +thermo_style custom step temp pe press evdwl ecoul vol +thermo_modify norm yes +thermo 10 + +velocity all create 300.0 41279 loop geom + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +run 100 diff --git a/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 new file mode 100644 index 0000000000..d418d287b1 --- /dev/null +++ b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +variable x index 2 +variable y index 2 +variable z index 2 +variable t index 100 + + +units real +atom_style charge +atom_modify sort 100 0.0 # optional +dimension 3 +boundary p p p +box tilt large + +read_data data.hns-equil + triclinic box = (0 0 0) to (22.326 11.1412 13.779) with tilt (0 -5.02603 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 304 atoms + reading velocities ... + 304 velocities +replicate $x $y $z bbox +replicate 2 $y $z bbox +replicate 2 2 $z bbox +replicate 2 2 2 bbox + triclinic box = (0 0 0) to (44.652 22.2824 27.5579) with tilt (0 -10.0521 0) + 1 by 1 by 1 MPI processor grid + 2432 atoms + Time spent = 0.000789404 secs + + +pair_style reax/c NULL +pair_coeff * * ffield.reax.hns C H O N + +compute reax all pair reax/c + +neighbor 1.0 bin +neigh_modify every 20 delay 0 check no + +timestep 0.1 + +thermo_style custom step temp pe press evdwl ecoul vol +thermo_modify norm yes +thermo 10 + +velocity all create 300.0 41279 loop geom + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +run 100 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 5 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 262.4 | 262.4 | 262.4 Mbytes +Step Temp PotEng Press E_vdwl E_coul Volume + 0 300 -113.27833 437.52103 -111.57687 -1.7014647 27418.867 + 10 299.87174 -113.27778 2033.6337 -111.57645 -1.7013325 27418.867 + 20 300.81718 -113.28046 4817.5889 -111.57931 -1.7011463 27418.867 + 30 301.8622 -113.28323 8303.0039 -111.58237 -1.7008608 27418.867 + 40 302.4646 -113.28493 10519.459 -111.58446 -1.700467 27418.867 + 50 300.79064 -113.27989 10402.291 -111.57987 -1.7000218 27418.867 + 60 296.11534 -113.26599 7929.1348 -111.5664 -1.6995929 27418.867 + 70 291.73354 -113.25289 5071.5459 -111.5537 -1.6991916 27418.867 + 80 292.189 -113.25399 5667.0962 -111.55519 -1.6987993 27418.867 + 90 298.40792 -113.27253 7513.3806 -111.57409 -1.6984403 27418.867 + 100 303.58246 -113.28809 10017.879 -111.58991 -1.698177 27418.867 +Loop time of 59.5461 on 1 procs for 100 steps with 2432 atoms + +Performance: 0.015 ns/day, 1654.060 hours/ns, 1.679 timesteps/s +97.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 49.922 | 49.922 | 49.922 | 0.0 | 83.84 +Neigh | 0.53154 | 0.53154 | 0.53154 | 0.0 | 0.89 +Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 0.02 +Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 +Modify | 9.0782 | 9.0782 | 9.0782 | 0.0 | 15.25 +Other | | 0.002116 | | | 0.00 + +Nlocal: 2432 ave 2432 max 2432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10687 ave 10687 max 10687 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 823977 ave 823977 max 823977 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 823977 +Ave neighs/atom = 338.806 +Neighbor list builds = 5 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:00 diff --git a/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 new file mode 100644 index 0000000000..aef07f80eb --- /dev/null +++ b/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS +# See README for more info + +variable x index 2 +variable y index 2 +variable z index 2 +variable t index 100 + + +units real +atom_style charge +atom_modify sort 100 0.0 # optional +dimension 3 +boundary p p p +box tilt large + +read_data data.hns-equil + triclinic box = (0 0 0) to (22.326 11.1412 13.779) with tilt (0 -5.02603 0) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 304 atoms + reading velocities ... + 304 velocities +replicate $x $y $z bbox +replicate 2 $y $z bbox +replicate 2 2 $z bbox +replicate 2 2 2 bbox + triclinic box = (0 0 0) to (44.652 22.2824 27.5579) with tilt (0 -10.0521 0) + 2 by 1 by 2 MPI processor grid + 2432 atoms + Time spent = 0.000398397 secs + + +pair_style reax/c NULL +pair_coeff * * ffield.reax.hns C H O N + +compute reax all pair reax/c + +neighbor 1.0 bin +neigh_modify every 20 delay 0 check no + +timestep 0.1 + +thermo_style custom step temp pe press evdwl ecoul vol +thermo_modify norm yes +thermo 10 + +velocity all create 300.0 41279 loop geom + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +run 100 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 5 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 126.6 | 126.6 | 126.6 Mbytes +Step Temp PotEng Press E_vdwl E_coul Volume + 0 300 -113.27833 437.52112 -111.57687 -1.7014647 27418.867 + 10 299.87174 -113.27778 2033.632 -111.57645 -1.7013325 27418.867 + 20 300.81719 -113.28046 4817.5761 -111.57931 -1.7011463 27418.867 + 30 301.8622 -113.28323 8302.9767 -111.58237 -1.7008609 27418.867 + 40 302.4646 -113.28493 10519.481 -111.58446 -1.700467 27418.867 + 50 300.79064 -113.27989 10402.312 -111.57987 -1.7000217 27418.867 + 60 296.11534 -113.26599 7929.1393 -111.5664 -1.6995929 27418.867 + 70 291.73354 -113.25289 5071.5368 -111.5537 -1.6991916 27418.867 + 80 292.18901 -113.25399 5667.1118 -111.55519 -1.6987993 27418.867 + 90 298.40793 -113.27253 7513.4029 -111.57409 -1.6984403 27418.867 + 100 303.58247 -113.28809 10017.892 -111.58991 -1.698177 27418.867 +Loop time of 21.3933 on 4 procs for 100 steps with 2432 atoms + +Performance: 0.040 ns/day, 594.257 hours/ns, 4.674 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.863 | 16.367 | 18.027 | 28.6 | 76.51 +Neigh | 0.23943 | 0.2422 | 0.24658 | 0.6 | 1.13 +Comm | 0.024331 | 1.6845 | 3.189 | 89.2 | 7.87 +Output | 0.00051165 | 0.00056899 | 0.00068665 | 0.0 | 0.00 +Modify | 3.0933 | 3.0969 | 3.0999 | 0.1 | 14.48 +Other | | 0.001784 | | | 0.01 + +Nlocal: 608 ave 608 max 608 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5738.25 ave 5742 max 5734 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 231544 ave 231625 max 231466 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 926176 +Ave neighs/atom = 380.829 +Neighbor list builds = 5 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:21 diff --git a/examples/reax/RDX/log.5Oct16.RDX.g++.1 b/examples/reax/RDX/log.8Mar18.RDX.g++.1 similarity index 51% rename from examples/reax/RDX/log.5Oct16.RDX.g++.1 rename to examples/reax/RDX/log.8Mar18.RDX.g++.1 index 92bb048d43..d0765a97a5 100644 --- a/examples/reax/RDX/log.5Oct16.RDX.g++.1 +++ b/examples/reax/RDX/log.8Mar18.RDX.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 18.1116 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 - 3000 510.85923 -10091.694 0 -9933.3253 1668.5084 -Loop time of 18.9088 on 1 procs for 3000 steps with 105 atoms + 3000 510.63767 -10091.537 0 -9933.2374 1144.545 +Loop time of 21.2931 on 1 procs for 3000 steps with 105 atoms -Performance: 3.427 ns/day, 7.003 hours/ns, 158.657 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3.043 ns/day, 7.886 hours/ns, 140.891 timesteps/s +97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.724 | 17.724 | 17.724 | 0.0 | 93.73 -Neigh | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.45 -Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.08 -Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 -Modify | 0.89014 | 0.89014 | 0.89014 | 0.0 | 4.71 -Other | | 0.004246 | | | 0.02 +Pair | 19.887 | 19.887 | 19.887 | 0.0 | 93.40 +Neigh | 0.33143 | 0.33143 | 0.33143 | 0.0 | 1.56 +Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.10 +Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.00 +Modify | 1.0478 | 1.0478 | 1.0478 | 0.0 | 4.92 +Other | | 0.006125 | | | 0.03 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3061 ave 3061 max 3061 min +Neighs: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3061 -Ave neighs/atom = 29.1524 +Total # of neighbors = 3063 +Ave neighs/atom = 29.1714 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:19 +Total wall time: 0:00:21 diff --git a/examples/reax/RDX/log.5Oct16.RDX.g++.4 b/examples/reax/RDX/log.8Mar18.RDX.g++.4 similarity index 50% rename from examples/reax/RDX/log.5Oct16.RDX.g++.4 rename to examples/reax/RDX/log.8Mar18.RDX.g++.4 index bcffe8f813..7082d30636 100644 --- a/examples/reax/RDX/log.5Oct16.RDX.g++.4 +++ b/examples/reax/RDX/log.8Mar18.RDX.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.2102 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 12.14 | 13.04 | 13.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 - 3000 504.05354 -10089.494 0 -9933.2351 868.32505 -Loop time of 9.70759 on 4 procs for 3000 steps with 105 atoms + 3000 509.89257 -10091.36 0 -9933.2916 1406.1215 +Loop time of 10.8858 on 4 procs for 3000 steps with 105 atoms -Performance: 6.675 ns/day, 3.595 hours/ns, 309.037 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.953 ns/day, 4.032 hours/ns, 275.588 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.4621 | 8.5307 | 8.6001 | 1.9 | 87.88 -Neigh | 0.12583 | 0.14931 | 0.17341 | 4.5 | 1.54 -Comm | 0.053017 | 0.12311 | 0.19244 | 16.2 | 1.27 -Output | 1.9073e-05 | 2.0802e-05 | 2.408e-05 | 0.0 | 0.00 -Modify | 0.87638 | 0.9012 | 0.92557 | 1.9 | 9.28 -Other | | 0.003213 | | | 0.03 +Pair | 9.3081 | 9.4054 | 9.4994 | 2.6 | 86.40 +Neigh | 0.15541 | 0.18258 | 0.2099 | 4.7 | 1.68 +Comm | 0.070516 | 0.16621 | 0.26541 | 19.7 | 1.53 +Output | 2.2173e-05 | 2.5153e-05 | 3.3855e-05 | 0.0 | 0.00 +Modify | 1.0979 | 1.1272 | 1.1568 | 2.1 | 10.35 +Other | | 0.004379 | | | 0.04 Nlocal: 26.25 ave 46 max 8 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 399.5 ave 512 max 288 min Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 1010.75 ave 1818 max 420 min +Neighs: 1011.25 ave 1819 max 420 min Histogram: 1 0 1 1 0 0 0 0 0 1 -Total # of neighbors = 4043 -Ave neighs/atom = 38.5048 +Total # of neighbors = 4045 +Ave neighs/atom = 38.5238 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:11 diff --git a/examples/reax/VOH/log.5Oct16.VOH.g++.4 b/examples/reax/VOH/log.5Oct16.VOH.g++.4 deleted file mode 100644 index 8afe957732..0000000000 --- a/examples/reax/VOH/log.5Oct16.VOH.g++.4 +++ /dev/null @@ -1,70 +0,0 @@ -LAMMPS (5 Oct 2016) -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 100 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H H C O V -Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.voh - -run 3000 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.1769 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10246.825 0 -10246.825 42.256092 - 3000 518.1493 -10196.234 0 -10043.328 -334.5971 -Loop time of 5.59178 on 4 procs for 3000 steps with 100 atoms - -Performance: 11.588 ns/day, 2.071 hours/ns, 536.502 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.2807 | 4.3532 | 4.398 | 2.1 | 77.85 -Neigh | 0.12328 | 0.14561 | 0.16815 | 4.2 | 2.60 -Comm | 0.051619 | 0.097282 | 0.1697 | 14.1 | 1.74 -Output | 1.7881e-05 | 1.9372e-05 | 2.3842e-05 | 0.1 | 0.00 -Modify | 0.9701 | 0.99258 | 1.0148 | 1.6 | 17.75 -Other | | 0.003097 | | | 0.06 - -Nlocal: 25 ave 38 max 11 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 368.25 ave 449 max 283 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1084.5 ave 1793 max 418 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 4338 -Ave neighs/atom = 43.38 -Neighbor list builds = 300 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/reax/VOH/log.5Oct16.VOH.g++.1 b/examples/reax/VOH/log.8Mar18.VOH.g++.1 similarity index 50% rename from examples/reax/VOH/log.5Oct16.VOH.g++.1 rename to examples/reax/VOH/log.8Mar18.VOH.g++.1 index 9a7a6a59c7..924769e570 100644 --- a/examples/reax/VOH/log.5Oct16.VOH.g++.1 +++ b/examples/reax/VOH/log.8Mar18.VOH.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for VOH system # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 16.9211 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.79 | 17.79 | 17.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10246.825 0 -10246.825 42.256089 - 3000 479.39686 -10186.225 0 -10044.755 -454.82798 -Loop time of 10.4348 on 1 procs for 3000 steps with 100 atoms + 3000 476.73301 -10185.256 0 -10044.572 -694.70737 +Loop time of 11.0577 on 1 procs for 3000 steps with 100 atoms -Performance: 6.210 ns/day, 3.865 hours/ns, 287.499 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.860 ns/day, 4.095 hours/ns, 271.304 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.2216 | 9.2216 | 9.2216 | 0.0 | 88.37 -Neigh | 0.2757 | 0.2757 | 0.2757 | 0.0 | 2.64 -Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.15 -Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 -Modify | 0.91782 | 0.91782 | 0.91782 | 0.0 | 8.80 -Other | | 0.004039 | | | 0.04 +Pair | 9.6785 | 9.6785 | 9.6785 | 0.0 | 87.53 +Neigh | 0.32599 | 0.32599 | 0.32599 | 0.0 | 2.95 +Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.16 +Output | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.00 +Modify | 1.0311 | 1.0311 | 1.0311 | 0.0 | 9.32 +Other | | 0.004857 | | | 0.04 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3384 ave 3384 max 3384 min +Neighs: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3384 -Ave neighs/atom = 33.84 +Total # of neighbors = 3390 +Ave neighs/atom = 33.9 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:11 diff --git a/examples/reax/VOH/log.8Mar18.VOH.g++.4 b/examples/reax/VOH/log.8Mar18.VOH.g++.4 new file mode 100644 index 0000000000..0395af6671 --- /dev/null +++ b/examples/reax/VOH/log.8Mar18.VOH.g++.4 @@ -0,0 +1,81 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 100 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H H C O V +Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.voh + +run 3000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.21 | 12.52 | 13.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10246.825 0 -10246.825 42.256092 + 3000 489.67803 -10188.866 0 -10044.362 -553.7513 +Loop time of 6.49847 on 4 procs for 3000 steps with 100 atoms + +Performance: 9.972 ns/day, 2.407 hours/ns, 461.647 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.7412 | 4.8453 | 4.9104 | 2.9 | 74.56 +Neigh | 0.1468 | 0.17834 | 0.20151 | 4.7 | 2.74 +Comm | 0.071841 | 0.14037 | 0.24502 | 17.2 | 2.16 +Output | 2.1219e-05 | 2.408e-05 | 3.1948e-05 | 0.0 | 0.00 +Modify | 1.3072 | 1.3308 | 1.3627 | 1.7 | 20.48 +Other | | 0.003713 | | | 0.06 + +Nlocal: 25 ave 38 max 11 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 369.75 ave 453 max 283 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 1082.25 ave 1788 max 417 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 4329 +Ave neighs/atom = 43.29 +Neighbor list builds = 300 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 diff --git a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1 b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 similarity index 50% rename from examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1 rename to examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 index 8fcc86dd17..58b1a36719 100644 --- a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1 +++ b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for ZnOH2 system # ..... @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 17.485 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 18.36 | 18.36 | 18.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 522.42599 -7928.9641 0 -7767.0098 -755.28778 -Loop time of 6.38119 on 1 procs for 3000 steps with 105 atoms + 3000 535.58577 -7934.7287 0 -7768.6948 -475.46237 +Loop time of 7.29784 on 1 procs for 3000 steps with 105 atoms -Performance: 10.155 ns/day, 2.363 hours/ns, 470.132 timesteps/s -99.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 8.879 ns/day, 2.703 hours/ns, 411.081 timesteps/s +97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 82.60 -Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 4.81 -Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 0.24 -Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 -Modify | 0.78376 | 0.78376 | 0.78376 | 0.0 | 12.28 -Other | | 0.004036 | | | 0.06 +Pair | 5.9988 | 5.9988 | 5.9988 | 0.0 | 82.20 +Neigh | 0.37455 | 0.37455 | 0.37455 | 0.0 | 5.13 +Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.26 +Output | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.00 +Modify | 0.89915 | 0.89915 | 0.89915 | 0.0 | 12.32 +Other | | 0.006108 | | | 0.08 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3956 ave 3956 max 3956 min +Neighs: 3971 ave 3971 max 3971 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3956 -Ave neighs/atom = 37.6762 +Total # of neighbors = 3971 +Ave neighs/atom = 37.819 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4 b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 similarity index 51% rename from examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4 rename to examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 index 104d806c33..77c5cbe1b7 100644 --- a/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4 +++ b/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # REAX potential for ZnOH2 system # ..... @@ -28,40 +29,50 @@ timestep 0.25 run 3000 Neighbor list info ... - 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 -Memory usage per processor = 12.0066 Mbytes + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.28 | 12.77 | 14.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 536.8256 -7935.1437 0 -7768.7255 -479.27959 -Loop time of 3.77632 on 4 procs for 3000 steps with 105 atoms + 3000 538.25796 -7935.6159 0 -7768.7536 -525.47078 +Loop time of 4.48824 on 4 procs for 3000 steps with 105 atoms -Performance: 17.160 ns/day, 1.399 hours/ns, 794.423 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 14.438 ns/day, 1.662 hours/ns, 668.414 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7337 | 2.7808 | 2.8316 | 2.5 | 73.64 -Neigh | 0.13455 | 0.16558 | 0.19493 | 5.3 | 4.38 -Comm | 0.046741 | 0.099375 | 0.14663 | 13.6 | 2.63 -Output | 1.7881e-05 | 2.0027e-05 | 2.408e-05 | 0.1 | 0.00 -Modify | 0.69792 | 0.7275 | 0.75887 | 2.5 | 19.26 -Other | | 0.003084 | | | 0.08 +Pair | 3.1031 | 3.1698 | 3.2378 | 3.3 | 70.62 +Neigh | 0.16642 | 0.20502 | 0.25003 | 6.6 | 4.57 +Comm | 0.074932 | 0.14224 | 0.21025 | 15.6 | 3.17 +Output | 0.00011349 | 0.00011736 | 0.00012231 | 0.0 | 0.00 +Modify | 0.92089 | 0.96736 | 1.0083 | 3.2 | 21.55 +Other | | 0.003731 | | | 0.08 Nlocal: 26.25 ave 45 max 15 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 399 ave 509 max 295 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 1150 ave 2061 max 701 min +Neighs: 1151.5 ave 2066 max 701 min Histogram: 1 2 0 0 0 0 0 0 0 1 -Total # of neighbors = 4600 -Ave neighs/atom = 43.8095 +Total # of neighbors = 4606 +Ave neighs/atom = 43.8667 Neighbor list builds = 300 Dangerous builds not checked diff --git a/examples/reax/ci-reaxFF/CH4.dat b/examples/reax/ci-reaxFF/CH4.dat new file mode 100644 index 0000000000..0e6b95c76d --- /dev/null +++ b/examples/reax/ci-reaxFF/CH4.dat @@ -0,0 +1,649 @@ +LAMMPS data file via write_data, version 23 Oct 2017, timestep = 100000 + +315 atoms +2 atom types + +0.0000000000000000e+00 2.0000000000000000e+01 xlo xhi +0.0000000000000000e+00 2.0000000000000000e+01 ylo yhi +0.0000000000000000e+00 2.0000000000000000e+01 zlo zhi + +Masses + +1 12.011 +2 1.008 + +Atoms # charge + +175 2 0.0000000000000000e+00 5.3453687209469996e+00 5.5862726787962940e+00 4.0849785930715354e+00 1 0 0 +103 2 0.0000000000000000e+00 1.3073645814185417e+00 3.7206017715158937e+00 3.8524713056132751e+00 0 0 -1 +275 2 0.0000000000000000e+00 4.5600071648073301e+00 3.2329990023327824e+00 1.4821360978767673e+00 1 0 0 +271 1 0.0000000000000000e+00 4.5843986967581722e+00 3.9176387402395871e+00 5.8099831361575494e-01 1 0 0 +272 2 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1.4575953419115398e-02 -3.8575307452158376e-02 -1.5289570845150143e-02 +293 1.1695533411766636e-02 3.1524287197995153e-02 1.2872141480690781e-02 diff --git a/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat b/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat new file mode 100644 index 0000000000..27dcb26353 --- /dev/null +++ b/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat @@ -0,0 +1,27016 @@ +#DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363 DOI: 10.1021/acs.jpclett.7b03155 +#Correcting potential for cireaxFF CC + +CC_cireaxFF +N 10000 R 0.0001 1.0 + +1 0.0001 136733542.9751030206680298 1195428517883.147460937500 +2 0.0002 62019291.9954997226595879 298856501708.918518066406 +3 0.0003 40435234.5333681330084801 132824647533.713272094727 +4 0.0004 30058327.2013075463473797 74713499107.498413085938 +5 0.0005 23931835.2749199047684669 47816339420.254402160645 +6 0.0006 19880741.4538086317479610 33205537001.971019744873 +7 0.0007 17000680.3891085945069790 24395684292.029701232910 +8 0.0008 14847008.6080189552158117 18677751329.763092041016 +9 0.0009 13175243.2629336398094893 14757555571.943220138550 +10 0.0010 11839692.3424190990626812 11953462838.347606658936 +11 0.0011 10748081.6230340171605349 9878751549.354024887085 +12 0.0012 9839105.8625555727630854 8300763660.214876174927 +13 0.0013 9070431.7690561469644308 7072718209.773627281189 +14 0.0014 8411880.7633069269359112 6098301905.210776329041 +15 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1.0999 0.0000000000000213 0.000000000426 +11000 1.1000 0.0000000000000000 0.000000000000 +#Correcting potential for cireaxFF HH + +HH_cireaxFF +N 6000 R 0.0001 0.60 + +1 0.0001 3797890.9392291540279984 33206349399.138427734375 +2 0.0002 1722494.9110903698019683 8301571163.637251853943 +3 0.0003 1122937.5926132882013917 3689575205.904382228851 +4 0.0004 834690.0008127633482218 2075376630.106112480164 +5 0.0005 664509.5044536795467138 1328233297.075562715530 +6 0.0006 551978.9563009395496920 922377665.979238033295 +7 0.0007 471977.0966619757236913 677659526.800038814545 +8 0.0008 412152.7179571118904278 518828047.297237277031 +9 0.0009 365714.6299731913604774 409933712.381173670292 +10 0.0010 328615.8323907385347411 332042239.267882823944 +11 0.0011 298293.1523345073219389 274411361.856740832329 +12 0.0012 273043.6664075446315110 230578356.682512432337 +13 0.0013 251691.4498322109866422 196465974.824161022902 +14 0.0014 233398.2087391692330129 169398847.036673963070 +15 0.0015 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0.0008220369403454 0.266770091359 +5856 0.5856 0.0007956917249489 0.260134216571 +5857 0.5857 0.0007700043130617 0.253614021172 +5858 0.5858 0.0007449631898025 0.247208444013 +5859 0.5859 0.0007205569465230 0.240916421577 +5860 0.5860 0.0006967742810405 0.234736888073 +5861 0.5861 0.0006736039978601 0.228668775535 +5862 0.5862 0.0006510350083873 0.222711013920 +5863 0.5863 0.0006290563311309 0.216862531208 +5864 0.5864 0.0006076570918958 0.211122253494 +5865 0.5865 0.0005868265239659 0.205489105104 +5866 0.5866 0.0005665539682768 0.199962008678 +5867 0.5867 0.0005468288735786 0.194539885287 +5868 0.5868 0.0005276407965881 0.189221654523 +5869 0.5869 0.0005089794021313 0.184006234612 +5870 0.5870 0.0004908344632749 0.178892542516 +5871 0.5871 0.0004731958614473 0.173879494037 +5872 0.5872 0.0004560535865494 0.168966003920 +5873 0.5873 0.0004393977370551 0.164150985966 +5874 0.5874 0.0004232185201000 0.159433353136 +5875 0.5875 0.0004075062515602 0.154812017660 +5876 0.5876 0.0003922513561198 0.150285891148 +5877 0.5877 0.0003774443673278 0.145853884692 +5878 0.5878 0.0003630759276436 0.141514908993 +5879 0.5879 0.0003491367884712 0.137267874454 +5880 0.5880 0.0003356178101833 0.133111691305 +5881 0.5881 0.0003225099621323 0.129045269714 +5882 0.5882 0.0003098043226517 0.125067519898 +5883 0.5883 0.0002974920790448 0.121177352240 +5884 0.5884 0.0002855645275626 0.117373677404 +5885 0.5885 0.0002740130733697 0.113655406454 +5886 0.5886 0.0002628292304983 0.110021450974 +5887 0.5887 0.0002520046217911 0.106470723171 +5888 0.5888 0.0002415309788316 0.103002136019 +5889 0.5889 0.0002314001418629 0.099614603355 +5890 0.5890 0.0002216040596943 0.096307040016 +5891 0.5891 0.0002121347895957 0.093078361957 +5892 0.5892 0.0002029844971796 0.089927486364 +5893 0.5893 0.0001941454562717 0.086853331794 +5894 0.5894 0.0001856100487678 0.083854818285 +5895 0.5895 0.0001773707644789 0.080930867493 +5896 0.5896 0.0001694202009641 0.078080402803 +5897 0.5897 0.0001617510633501 0.075302349477 +5898 0.5898 0.0001543561641385 0.072595634755 +5899 0.5899 0.0001472284230001 0.069959188012 +5900 0.5900 0.0001403608665563 0.067391940864 +5901 0.5901 0.0001337466281472 0.064892827319 +5902 0.5902 0.0001273789475872 0.062460783881 +5903 0.5903 0.0001212511709073 0.060094749716 +5904 0.5904 0.0001153567500837 0.057793666756 +5905 0.5905 0.0001096892427533 0.055556479852 +5906 0.5906 0.0001042423119160 0.053382136895 +5907 0.5907 0.0000990097256231 0.051269588963 +5908 0.5908 0.0000939853566525 0.049217790448 +5909 0.5909 0.0000891631821699 0.047225699205 +5910 0.5910 0.0000845372833759 0.045292276674 +5911 0.5911 0.0000801018451402 0.043416488041 +5912 0.5912 0.0000758511556204 0.041597302354 +5913 0.5913 0.0000717796058688 0.039833692678 +5914 0.5914 0.0000678816894229 0.038124636241 +5915 0.5915 0.0000641520018825 0.036469114567 +5916 0.5916 0.0000605852404732 0.034866113619 +5917 0.5917 0.0000571762035945 0.033314623955 +5918 0.5918 0.0000539197903535 0.031813640865 +5919 0.5919 0.0000508110000845 0.030362164515 +5920 0.5920 0.0000478449318538 0.028959200099 +5921 0.5921 0.0000450167839493 0.027603757991 +5922 0.5922 0.0000423218533553 0.026294853888 +5923 0.5923 0.0000397555352129 0.025031508961 +5924 0.5924 0.0000373133222647 0.023812750002 +5925 0.5925 0.0000349908042850 0.022637609593 +5926 0.5926 0.0000327836674933 0.021505126240 +5927 0.5927 0.0000306876939549 0.020414344528 +5928 0.5928 0.0000286987609638 0.019364315294 +5929 0.5929 0.0000268128404110 0.018354095762 +5930 0.5930 0.0000250259981374 0.017382749709 +5931 0.5931 0.0000233343932709 0.016449347622 +5932 0.5932 0.0000217342775469 0.015552966857 +5933 0.5933 0.0000202219946143 0.014692691796 +5934 0.5934 0.0000187939793241 0.013867614007 +5935 0.5935 0.0000174467570030 0.013076832415 +5936 0.5936 0.0000161769427100 0.012319453445 +5937 0.5937 0.0000149812404775 0.011594591205 +5938 0.5938 0.0000138564425353 0.010901367639 +5939 0.5939 0.0000127994285187 0.010238912694 +5940 0.5940 0.0000118071646594 0.009606364491 +5941 0.5941 0.0000108767029609 0.009002869480 +5942 0.5942 0.0000100051803554 0.008427582629 +5943 0.5943 0.0000091898178456 0.007879667567 +5944 0.5944 0.0000084279196287 0.007358296772 +5945 0.5945 0.0000077168722031 0.006862651740 +5946 0.5946 0.0000070541434585 0.006391923152 +5947 0.5947 0.0000064372817488 0.005945311043 +5948 0.5948 0.0000058639149470 0.005522024993 +5949 0.5949 0.0000053317494834 0.005121284279 +5950 0.5950 0.0000048385693660 0.004742318068 +5951 0.5951 0.0000043822351834 0.004384365584 +5952 0.5952 0.0000039606830894 0.004046676296 +5953 0.5953 0.0000035719237704 0.003728510085 +5954 0.5954 0.0000032140413947 0.003429137428 +5955 0.5955 0.0000028851925443 0.003147839580 +5956 0.5956 0.0000025836051272 0.002883908762 +5957 0.5957 0.0000023075772728 0.002636648327 +5958 0.5958 0.0000020554762083 0.002405372962 +5959 0.5959 0.0000018257371175 0.002189408855 +5960 0.5960 0.0000016168619797 0.001988093901 +5961 0.5961 0.0000014274183913 0.001800777867 +5962 0.5962 0.0000012560383680 0.001626822598 +5963 0.5963 0.0000011014171283 0.001465602195 +5964 0.5964 0.0000009623118584 0.001316503204 +5965 0.5965 0.0000008375404574 0.001178924815 +5966 0.5966 0.0000007259802642 0.001052279049 +5967 0.5967 0.0000006265667647 0.000935990942 +5968 0.5968 0.0000005382922795 0.000829498762 +5969 0.5969 0.0000004602046326 0.000732254177 +5970 0.5970 0.0000003914058004 0.000643722466 +5971 0.5971 0.0000003310505415 0.000563382712 +5972 0.5972 0.0000002783450059 0.000490728000 +5973 0.5973 0.0000002325453249 0.000425265619 +5974 0.5974 0.0000001929561812 0.000366517256 +5975 0.5975 0.0000001589293584 0.000314019201 +5976 0.5976 0.0000001298622712 0.000267322543 +5977 0.5977 0.0000001051964747 0.000225993387 +5978 0.5978 0.0000000844161535 0.000189613036 +5979 0.5979 0.0000000670465907 0.000157778221 +5980 0.5980 0.0000000526526156 0.000130101281 +5981 0.5981 0.0000000408370316 0.000106210399 +5982 0.5982 0.0000000312390227 0.000085749779 +5983 0.5983 0.0000000235325395 0.000068379884 +5984 0.5984 0.0000000174246640 0.000053777626 +5985 0.5985 0.0000000126539537 0.000041636579 +5986 0.5986 0.0000000089887644 0.000031667209 +5987 0.5987 0.0000000062255506 0.000023597067 +5988 0.5988 0.0000000041871465 0.000017171015 +5989 0.5989 0.0000000027210244 0.000012151426 +5990 0.5990 0.0000000016975314 0.000008318434 +5991 0.5991 0.0000000010081044 0.000005470106 +5992 0.5992 0.0000000005634638 0.000003422706 +5993 0.5993 0.0000000002917849 0.000002010872 +5994 0.5994 0.0000000001368474 0.000001087878 +5995 0.5995 0.0000000000561625 0.000000525820 +5996 0.5996 0.0000000000190784 0.000000215861 +5997 0.5997 0.0000000000048627 0.000000068454 +5998 0.5998 0.0000000000007625 0.000000013551 +5999 0.5999 0.0000000000000424 0.000000000849 +6000 0.6000 0.0000000000000000 0.000000000000 diff --git a/examples/reax/ci-reaxFF/control b/examples/reax/ci-reaxFF/control new file mode 100644 index 0000000000..f213657d10 --- /dev/null +++ b/examples/reax/ci-reaxFF/control @@ -0,0 +1 @@ +tabulate_long_range 30000 diff --git a/examples/reax/ci-reaxFF/ffield.ci-reax.CH b/examples/reax/ci-reaxFF/ffield.ci-reax.CH new file mode 100644 index 0000000000..6882da5d58 --- /dev/null +++ b/examples/reax/ci-reaxFF/ffield.ci-reax.CH @@ -0,0 +1,78 @@ +DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155 + 39 ! Number of general parameters + 50.0000 !p(boc1) + 9.5469 !p(boc2) + 26.5405 !p(coa2) + 1.5105 !p(trip4) + 6.6630 !p(trip3) + 70.0000 !kc2 + 1.0588 !p(ovun6) + 4.6000 !p(trip2) + 12.1176 !p(ovun7) + 13.3056 !p(ovun8) + -70.1292 !p(trip1) + 0.0000 !Lower Taper-radius (swa) + 7.0000 !Upper Taper-radius (swb) + 0.0000 !not used + 33.8667 !p(val7) + 6.0891 !p(lp1) + 1.0563 !p(val9) + 2.0384 !p(val10) + 6.1431 !not used + 6.9290 !p(pen2) + 0.3989 !p(pen3) + 3.9954 !p(pen4) + 0.0000 !not used + 5.7796 !p(tor2) + 10.0000 !p(tor3) + 1.9487 !p(tor4) + 0.0000 !not used + 2.1645 !p(cot2) + 1.5591 !p(vdW1) + 0.1000 !Cutoff for bond order*100 (cutoff) + 2.1365 !p(coa4) + 0.6991 !p(ovun4) + 50.0000 !p(ovun3) + 1.8512 !p(val8) + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 2.6962 !p(coa3) + 2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma + alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. + ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. + p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. + C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000 + 7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000 + 1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000 + -3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610 + H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000 + 5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000 + -0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000 + -39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813 + 3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b + p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) + 1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644 + 1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000 + 1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354 + 8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000 + 2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986 + 22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000 + 1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r + 1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000 + 6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); + 1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087 + 1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449 + 2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760 + 1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719 + 1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n + 1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000 + 1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000 + 2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3 diff --git a/examples/reax/ci-reaxFF/in.ci-reax.CH b/examples/reax/ci-reaxFF/in.ci-reax.CH new file mode 100644 index 0000000000..b3a2406a56 --- /dev/null +++ b/examples/reax/ci-reaxFF/in.ci-reax.CH @@ -0,0 +1,19 @@ +#ci-reax potential for CH systems with tabulated ZBL correction +atom_style charge +units real + +read_data CH4.dat + +pair_style hybrid/overlay reax/c control checkqeq no table linear 11000 +pair_coeff * * reax/c ffield.ci-reax.CH C H +pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF +pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF +pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF + +timestep 0.25 +fix 1 all nve +fix 2 all temp/berendsen 500.0 500.0 100.0 + +#dump 1 all atom 30 dump.ci-reax.lammpstrj + +run 3000 diff --git a/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 new file mode 100644 index 0000000000..e966fd26b6 --- /dev/null +++ b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 @@ -0,0 +1,86 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +#ci-reax potential for CH systems with tabulated ZBL correction +atom_style charge +units real + +read_data CH4.dat + orthogonal box = (0 0 0) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 315 atoms + reading velocities ... + 315 velocities + +pair_style hybrid/overlay reax/c control checkqeq no table linear 11000 +pair_coeff * * reax/c ffield.ci-reax.CH C H +Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20 +pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF +WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF +WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF +WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) + +timestep 0.25 +fix 1 all nve +fix 2 all temp/berendsen 500.0 500.0 100.0 + +#dump 1 all atom 30 dump.ci-reax.lammpstrj + +run 3000 +WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (../pair_reaxc.cpp:392) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.5 + ghost atom cutoff = 9.5 + binsize = 4.75, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 43.46 | 43.46 | 43.46 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 508.42043 -28736.654 0 -28260.785 1678.3276 + 3000 480.41333 -28707.835 0 -28258.181 -3150.0762 +Loop time of 45.3959 on 1 procs for 3000 steps with 315 atoms + +Performance: 1.427 ns/day, 16.813 hours/ns, 66.085 timesteps/s +96.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.955 | 44.955 | 44.955 | 0.0 | 99.03 +Neigh | 0.29903 | 0.29903 | 0.29903 | 0.0 | 0.66 +Comm | 0.056547 | 0.056547 | 0.056547 | 0.0 | 0.12 +Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 +Modify | 0.058722 | 0.058722 | 0.058722 | 0.0 | 0.13 +Other | | 0.02632 | | | 0.06 + +Nlocal: 315 ave 315 max 315 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2056 ave 2056 max 2056 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 32754 ave 32754 max 32754 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 32754 +Ave neighs/atom = 103.981 +Neighbor list builds = 37 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:45 diff --git a/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 new file mode 100644 index 0000000000..ccc87b3536 --- /dev/null +++ b/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 @@ -0,0 +1,86 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +#ci-reax potential for CH systems with tabulated ZBL correction +atom_style charge +units real + +read_data CH4.dat + orthogonal box = (0 0 0) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 315 atoms + reading velocities ... + 315 velocities + +pair_style hybrid/overlay reax/c control checkqeq no table linear 11000 +pair_coeff * * reax/c ffield.ci-reax.CH C H +Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20 +pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF +WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF +WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) +pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF +WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:481) + +timestep 0.25 +fix 1 all nve +fix 2 all temp/berendsen 500.0 500.0 100.0 + +#dump 1 all atom 30 dump.ci-reax.lammpstrj + +run 3000 +WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (../pair_reaxc.cpp:392) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.5 + ghost atom cutoff = 9.5 + binsize = 4.75, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.48 | 25.61 | 27.27 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 508.42043 -28736.654 0 -28260.785 1678.3276 + 3000 480.41333 -28707.835 0 -28258.181 -3150.0762 +Loop time of 24.7034 on 4 procs for 3000 steps with 315 atoms + +Performance: 2.623 ns/day, 9.149 hours/ns, 121.441 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.945 | 21.367 | 24.046 | 39.3 | 86.49 +Neigh | 0.1456 | 0.15254 | 0.16101 | 1.6 | 0.62 +Comm | 0.39168 | 3.0859 | 5.5185 | 103.9 | 12.49 +Output | 3.5763e-05 | 4.065e-05 | 5.2452e-05 | 0.0 | 0.00 +Modify | 0.05831 | 0.068811 | 0.077666 | 2.9 | 0.28 +Other | | 0.0292 | | | 0.12 + +Nlocal: 78.75 ave 96 max 65 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1233 ave 1348 max 1116 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 9467.25 ave 12150 max 7160 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 37869 +Ave neighs/atom = 120.219 +Neighbor list builds = 37 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:24 diff --git a/examples/reax/log.5Oct16.reax.rdx.g++.1 b/examples/reax/log.5Oct16.reax.rdx.g++.1 deleted file mode 100644 index 08a24cf635..0000000000 --- a/examples/reax/log.5Oct16.reax.rdx.g++.1 +++ /dev/null @@ -1,101 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 2.95105 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79971 0 168.88435 - 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070522 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17724 0 107.5115 - 20 516.83079 -1941.677 -1910.8655 -12525.41 -2801.8626 7.4107974 0.073134188 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574158 - 30 467.2641 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179959 0.049322439 0 78.853175 0.13604392 -51.653634 0 19.862872 -9.7098575 853.79334 -151.232 0 80.861768 - 40 647.45541 -1951.1994 -1912.6006 -5883.7147 -2798.3556 17.334807 0.15102863 0 63.23512 0.18070931 -54.598962 0 17.325008 -12.052277 883.01667 -164.21335 0 96.777422 - 50 716.38057 -1949.4749 -1906.767 5473.2085 -2800.931 9.2056917 0.15413274 0 85.371449 3.2986106 -78.253597 0 34.861773 -8.5531236 882.01435 -193.85275 0 117.2096 - 60 1175.2707 -1975.9611 -1905.8959 -1939.4971 -2726.5816 -11.651982 0.24296788 0 48.320663 7.1799636 -75.363641 0 16.520132 -4.8869463 844.754 -194.23296 0 119.73837 - 70 1156.7 -1975.3486 -1906.3905 24628.344 -2880.5223 25.652478 0.26894312 0 83.724884 7.1049303 -68.700942 0 24.750744 -8.6338218 911.20067 -183.4058 0 113.21158 - 80 840.23687 -1955.4768 -1905.3851 -17731.383 -2755.7295 -8.0168306 0.13867962 0 86.14748 2.2387306 -76.945841 0 23.595858 -7.2609645 853.6346 -167.88289 0 94.603895 - 90 365.79169 -1926.406 -1904.5989 898.37155 -2842.183 47.368211 0.23109 0 92.288131 0.38031313 -61.361483 0 18.476377 -12.255472 900.24202 -186.48056 0 116.88831 - 100 801.32078 -1953.4177 -1905.646 -2417.5518 -2802.7244 4.6676973 0.18046558 0 76.730114 5.4177372 -77.102556 0 24.997234 -7.7554179 898.67306 -196.8912 0 120.38952 -Loop time of 0.512828 on 1 procs for 100 steps with 21 atoms - -Performance: 16.848 ns/day, 1.425 hours/ns, 194.997 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.51126 | 0.51126 | 0.51126 | 0.0 | 99.69 -Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14 -Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 -Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.05 -Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 -Other | | 0.000108 | | | 0.02 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1106 ave 1106 max 1106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1106 -Ave neighs/atom = 52.6667 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reax.rdx.g++.4 b/examples/reax/log.5Oct16.reax.rdx.g++.4 deleted file mode 100644 index 2f052fbf74..0000000000 --- a/examples/reax/log.5Oct16.reax.rdx.g++.4 +++ /dev/null @@ -1,101 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 3.0718 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.8843 - 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17725 0 107.51148 - 20 516.8308 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107973 0.07313419 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574155 - 30 467.26411 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179966 0.049322437 0 78.853175 0.13604391 -51.653634 0 19.862872 -9.7098574 853.79333 -151.232 0 80.861765 - 40 647.45584 -1951.1994 -1912.6006 -5883.7102 -2798.3557 17.334812 0.15102857 0 63.235124 0.18070914 -54.598951 0 17.325006 -12.052278 883.01674 -164.21335 0 96.777418 - 50 716.38108 -1949.4679 -1906.76 5473.1803 -2800.9311 9.2057064 0.15413272 0 85.371443 3.2986124 -78.253597 0 34.861778 -8.5531235 882.01441 -193.85213 0 117.21596 - 60 1175.2703 -1975.9632 -1905.898 -1939.6676 -2726.5815 -11.652032 0.24296779 0 48.320636 7.1799647 -75.363643 0 16.520124 -4.8869416 844.75396 -194.25563 0 119.75889 - 70 1156.7016 -1975.3469 -1906.3887 24628.125 -2880.5225 25.65252 0.26894309 0 83.724869 7.1048931 -68.700978 0 24.750754 -8.6338341 911.20067 -183.41947 0 113.22722 - 80 840.3323 -1955.4867 -1905.3893 -17732.956 -2755.7336 -8.0168615 0.13869303 0 86.143454 2.2388975 -76.946365 0 23.594977 -7.2608903 853.63682 -167.88599 0 94.604168 - 90 365.75853 -1926.4192 -1904.6141 902.29004 -2842.1715 47.360077 0.23110905 0 92.28805 0.38040356 -61.364192 0 18.473252 -12.253964 900.23128 -186.47889 0 116.88518 - 100 801.64661 -1953.4392 -1905.6481 -2464.5533 -2802.6922 4.6510183 0.18048786 0 76.715675 5.41849 -77.102069 0 24.987058 -7.7531389 898.65974 -196.87724 0 120.37303 -Loop time of 0.405054 on 4 procs for 100 steps with 21 atoms - -Performance: 21.331 ns/day, 1.125 hours/ns, 246.881 timesteps/s -96.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.16194 | 0.24674 | 0.40012 | 18.4 | 60.92 -Neigh | 7.3671e-05 | 0.00024015 | 0.00053477 | 1.1 | 0.06 -Comm | 0.0037704 | 0.1575 | 0.24247 | 23.1 | 38.88 -Output | 0.00037122 | 0.00040913 | 0.0004406 | 0.1 | 0.10 -Modify | 4.22e-05 | 6.175e-05 | 8.3685e-05 | 0.2 | 0.02 -Other | | 0.0001087 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 301.25 ave 827 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1205 -Ave neighs/atom = 57.381 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reaxc.rdx.g++.1 b/examples/reax/log.5Oct16.reaxc.rdx.g++.1 deleted file mode 100644 index 5c8bb737b9..0000000000 --- a/examples/reax/log.5Oct16.reaxc.rdx.g++.1 +++ /dev/null @@ -1,104 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 14.4462 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 - 10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 - 20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 - 30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 - 40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 - 50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 - 60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 - 70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 - 80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 - 90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068717 0.2433807 0 96.181613 0.96184887 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 - 100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 -Loop time of 0.362895 on 1 procs for 100 steps with 21 atoms - -Performance: 23.809 ns/day, 1.008 hours/ns, 275.562 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.34367 | 0.34367 | 0.34367 | 0.0 | 94.70 -Neigh | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 2.16 -Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.12 -Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.05 -Modify | 0.010645 | 0.010645 | 0.010645 | 0.0 | 2.93 -Other | | 0.0001094 | | | 0.03 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1096 -Ave neighs/atom = 52.1905 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reaxc.rdx.g++.4 b/examples/reax/log.5Oct16.reaxc.rdx.g++.4 deleted file mode 100644 index 10f11811cf..0000000000 --- a/examples/reax/log.5Oct16.reaxc.rdx.g++.4 +++ /dev/null @@ -1,104 +0,0 @@ -LAMMPS (5 Oct 2016) -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - 2 neighbor list requests - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 12.531 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418 - 10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252288 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934 - 20 538.95831 -1942.7037 -1910.5731 -10725.671 -2803.7395 7.9078306 0.077926651 0 81.610051 0.22951926 -57.557099 0 30.331204 -10.178049 878.99014 -159.69268 0 89.316921 - 30 463.09502 -1933.5765 -1905.9685 -33255.512 -2749.8591 -8.015455 0.027628766 0 81.6274 0.11972393 -50.262275 0 20.820315 -9.6327041 851.88722 -149.49498 0 79.205714 - 40 885.49378 -1958.9125 -1906.1228 -4814.644 -2795.644 9.1506485 0.13747497 0 70.948 0.24360511 -57.862677 0 19.076502 -11.141216 873.73898 -159.99393 0 92.43409 - 50 861.16297 -1954.4602 -1903.1209 -1896.8002 -2784.8451 3.8270162 0.157933 0 79.851673 3.3492148 -78.066132 0 32.628944 -7.9565368 872.81852 -190.98572 0 114.76001 - 60 1167.7835 -1971.8433 -1902.2245 -3482.8296 -2705.8635 -17.121613 0.2274909 0 44.507674 7.85602 -74.788998 0 16.256483 -4.6046575 835.83058 -188.33691 0 114.19414 - 70 1439.9939 -1989.3026 -1903.4556 23846.042 -2890.7893 31.958672 0.26671708 0 85.758381 3.1804035 -71.002944 0 24.357195 -10.311284 905.8679 -175.38487 0 106.79661 - 80 502.39535 -1930.7548 -1900.8039 -20356.194 -2703.8126 -18.662209 0.11286005 0 99.803849 2.0329206 -76.171278 0 19.23716 -6.2787147 826.47505 -166.03123 0 92.539386 - 90 749.07874 -1946.9841 -1902.3269 17798.394 -2863.7576 42.068612 0.24338059 0 96.181423 0.96185061 -69.95542 0 24.615344 -11.582758 903.68812 -190.13826 0 120.69124 - 100 1109.6904 -1968.5879 -1902.4323 -4490.0667 -2755.8991 -7.1224194 0.21757691 0 61.805857 7.0827218 -75.645383 0 20.115437 -6.23727 863.56487 -198.56975 0 122.09963 -Loop time of 0.293673 on 4 procs for 100 steps with 21 atoms - -Performance: 29.420 ns/day, 0.816 hours/ns, 340.514 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24143 | 0.24223 | 0.24409 | 0.2 | 82.48 -Neigh | 0.003767 | 0.0049117 | 0.0061524 | 1.2 | 1.67 -Comm | 0.0030656 | 0.0048578 | 0.0057402 | 1.5 | 1.65 -Output | 0.00033545 | 0.00036347 | 0.00038052 | 0.1 | 0.12 -Modify | 0.039885 | 0.041207 | 0.042435 | 0.4 | 14.03 -Other | | 0.0001001 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.75 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1195 -Ave neighs/atom = 56.9048 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.rdx.g++.1 b/examples/reax/log.8March18.reax.rdx.g++.1 new file mode 100644 index 0000000000..c2edc5d51f --- /dev/null +++ b/examples/reax/log.8March18.reax.rdx.g++.1 @@ -0,0 +1,107 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 6.0 1 1 1.0e-6 +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.278 | 3.278 | 3.278 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1885.1269 -1885.1269 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79973 0 168.8842 + 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.02023 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.5115 + 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134186 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574159 + 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179958 0.049322453 0 78.853173 0.13604393 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.86177 + 40 647.45528 -1951.1994 -1912.6006 -5883.713 -2798.3556 17.334814 0.15102862 0 63.235117 0.18070924 -54.598957 0 17.325007 -12.052278 883.0167 -164.21335 0 96.777424 + 50 716.38088 -1949.4735 -1906.7656 5473.1969 -2800.9309 9.2056861 0.15413274 0 85.371466 3.2986127 -78.253597 0 34.861774 -8.553123 882.01431 -193.85254 0 117.21068 + 60 1175.2705 -1975.961 -1905.8958 -1939.4966 -2726.5816 -11.651996 0.24296786 0 48.320654 7.1799691 -75.363638 0 16.520127 -4.8869441 844.75401 -194.23297 0 119.73841 + 70 1156.701 -1975.3497 -1906.3916 24628.304 -2880.5225 25.652501 0.26894311 0 83.724852 7.1049152 -68.70096 0 24.750735 -8.6338267 911.20079 -183.40562 0 113.21047 + 80 840.23677 -1955.4769 -1905.3851 -17731.334 -2755.7299 -8.0167723 0.1386797 0 86.147417 2.2387319 -76.945843 0 23.595869 -7.260968 853.63487 -167.88288 0 94.603961 + 90 365.79122 -1926.4061 -1904.599 898.38479 -2842.1832 47.368107 0.23109002 0 92.288071 0.38031213 -61.361485 0 18.476336 -12.25546 900.24233 -186.48046 0 116.88827 + 100 801.32158 -1953.418 -1905.6462 -2417.6887 -2802.7247 4.6676477 0.18046575 0 76.729987 5.4177322 -77.102566 0 24.997175 -7.7554074 898.67337 -196.89114 0 120.38946 +Loop time of 0.463306 on 1 procs for 100 steps with 21 atoms + +Performance: 18.649 ns/day, 1.287 hours/ns, 215.840 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 99.60 +Neigh | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.19 +Comm | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 +Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.07 +Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 +Other | | 0.000124 | | | 0.03 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1106 ave 1106 max 1106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1106 +Ave neighs/atom = 52.6667 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.rdx.g++.4 b/examples/reax/log.8March18.reax.rdx.g++.4 new file mode 100644 index 0000000000..9526e25661 --- /dev/null +++ b/examples/reax/log.8March18.reax.rdx.g++.4 @@ -0,0 +1,107 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 6.0 1 1 1.0e-6 +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.262 | 3.36 | 3.647 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.88428 + 10 1281.7558 -1989.1322 -1912.7187 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.51152 + 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134187 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574168 + 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179959 0.049322449 0 78.853173 0.13604392 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.861765 + 40 647.45479 -1951.1995 -1912.6007 -5883.7199 -2798.3556 17.334805 0.15102868 0 63.235116 0.18070946 -54.59897 0 17.32501 -12.052277 883.0166 -164.21339 0 96.777473 + 50 716.37927 -1949.466 -1906.7582 5473.2486 -2800.9309 9.2056758 0.15413278 0 85.37143 3.2986099 -78.253596 0 34.861773 -8.5531243 882.01424 -193.85223 0 117.21791 + 60 1175.2698 -1975.9612 -1905.896 -1939.5206 -2726.5818 -11.651942 0.24296793 0 48.320679 7.1799538 -75.36365 0 16.520134 -4.8869515 844.75405 -194.23289 0 119.7383 + 70 1156.6963 -1975.3494 -1906.3915 24628.423 -2880.5221 25.65242 0.26894312 0 83.724787 7.1049615 -68.700925 0 24.750729 -8.6338123 911.2006 -183.40591 0 113.21091 + 80 840.238 -1955.4788 -1905.387 -17731.371 -2755.7301 -8.0167357 0.13868007 0 86.147246 2.2387405 -76.945868 0 23.595868 -7.2609697 853.6349 -167.88312 0 94.602512 + 90 365.78645 -1926.4072 -1904.6004 898.36945 -2842.1831 47.368307 0.23108998 0 92.288039 0.38031101 -61.361464 0 18.476388 -12.255481 900.24216 -186.48066 0 116.88716 + 100 801.31322 -1953.4165 -1905.6452 -2417.2041 -2802.7247 4.6678077 0.18046498 0 76.730367 5.4176812 -77.102592 0 24.9973 -7.7554425 898.6732 -196.89097 0 120.39043 +Loop time of 0.404551 on 4 procs for 100 steps with 21 atoms + +Performance: 21.357 ns/day, 1.124 hours/ns, 247.188 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.2191 | 0.28038 | 0.39839 | 13.2 | 69.31 +Neigh | 5.8651e-05 | 0.00025928 | 0.00062203 | 0.0 | 0.06 +Comm | 0.0046599 | 0.12307 | 0.1845 | 19.9 | 30.42 +Output | 0.00055337 | 0.00062728 | 0.00071192 | 0.0 | 0.16 +Modify | 5.3167e-05 | 7.844e-05 | 0.00010109 | 0.0 | 0.02 +Other | | 0.0001363 | | | 0.03 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 301.25 ave 827 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1205 +Ave neighs/atom = 57.381 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reax.tatb.g++.1 b/examples/reax/log.8March18.reax.tatb.g++.1 similarity index 61% rename from examples/reax/log.5Oct16.reax.tatb.g++.1 rename to examples/reax/log.8March18.reax.tatb.g++.1 index cc8d42a583..53d77cd1da 100644 --- a/examples/reax/log.5Oct16.reax.tatb.g++.1 +++ b/examples/reax/log.8March18.reax.tatb.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system units real @@ -12,7 +13,7 @@ read_data data.tatb # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 compute reax all pair reax @@ -54,34 +55,39 @@ fix 2 all reax/bonds 25 bonds.reax.tatb run 25 Neighbor list info ... - 1 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 6.61277 Mbytes + binsize = 6.25, bins = 5 4 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682807 -44767.737 -44767.01 8391.5966 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2727 0 6388.8127 - 10 2.4306957 -44769.41 -44766.635 11717.369 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0713 0 6381.7946 - 15 5.0590478 -44772.63 -44766.854 17125.033 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3112 0 6370.4665 - 20 8.0678579 -44775.923 -44766.713 24620.824 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3104 0 6355.1097 - 25 10.975539 -44777.231 -44764.701 34381.278 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.2311 -1582.8552 253.88696 -653.46042 18790.855 -8683.8362 0 6336.3099 -Loop time of 7.48375 on 1 procs for 25 steps with 384 atoms + 5 0.63682806 -44767.737 -44767.01 8391.5964 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2728 0 6388.8127 + 10 2.4306958 -44769.409 -44766.634 11717.376 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0693 0 6381.7942 + 15 5.0590493 -44772.631 -44766.855 17125.067 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28962 -1566.5961 252.97781 -654.93836 18835.335 -8719.3013 0 6370.4551 + 20 8.067859 -44775.936 -44766.725 24620.627 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3748 0 6355.1614 + 25 10.975538 -44777.233 -44764.702 34381.173 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.23109 -1582.8552 253.88696 -653.46042 18790.855 -8683.8691 0 6336.3409 +Loop time of 7.80129 on 1 procs for 25 steps with 384 atoms -Performance: 0.018 ns/day, 1330.444 hours/ns, 3.341 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.017 ns/day, 1386.896 hours/ns, 3.205 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.4284 | 7.4284 | 7.4284 | 0.0 | 99.26 -Neigh | 0.051549 | 0.051549 | 0.051549 | 0.0 | 0.69 -Comm | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.03 -Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 -Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 -Other | | 0.0003154 | | | 0.00 +Pair | 7.7384 | 7.7384 | 7.7384 | 0.0 | 99.19 +Neigh | 0.058615 | 0.058615 | 0.058615 | 0.0 | 0.75 +Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.03 +Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 +Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.02 +Other | | 0.0003309 | | | 0.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -94,4 +100,4 @@ Total # of neighbors = 286828 Ave neighs/atom = 746.948 Neighbor list builds = 5 Dangerous builds not checked -Total wall time: 0:00:07 +Total wall time: 0:00:08 diff --git a/examples/reax/log.5Oct16.reax.tatb.g++.4 b/examples/reax/log.8March18.reax.tatb.g++.4 similarity index 61% rename from examples/reax/log.5Oct16.reax.tatb.g++.4 rename to examples/reax/log.8March18.reax.tatb.g++.4 index 8fa9a608cf..e3acac9d0e 100644 --- a/examples/reax/log.5Oct16.reax.tatb.g++.4 +++ b/examples/reax/log.8March18.reax.tatb.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system units real @@ -12,7 +13,7 @@ read_data data.tatb # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) +WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 compute reax all pair reax @@ -54,34 +55,39 @@ fix 2 all reax/bonds 25 bonds.reax.tatb run 25 Neighbor list info ... - 1 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 4.03843 Mbytes + binsize = 6.25, bins = 5 4 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair reax, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682726 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.86 - 10 2.4306905 -44769.408 -44766.633 11717.247 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0965 0 6381.8216 - 15 5.0590422 -44772.626 -44766.85 17124.943 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3383 0 6370.4973 - 20 8.0678512 -44775.934 -44766.723 24620.531 -61088.791 490.42349 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.4033 0 6355.1921 - 25 10.97553 -44777.231 -44764.701 34381.242 -61068.889 490.53154 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.8451 0 6336.3185 -Loop time of 3.27945 on 4 procs for 25 steps with 384 atoms + 5 0.63682727 -44767.816 -44767.089 8391.1708 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3973 0 6388.8581 + 10 2.4306941 -44769.405 -44766.63 11717.306 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.08 0 6381.8083 + 15 5.0590444 -44772.6 -44766.824 17125.207 -61103.34 489.28008 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.2653 0 6370.4505 + 20 8.0678523 -44775.983 -44766.772 24620.114 -61088.791 490.42348 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.5228 0 6355.2629 + 25 10.975532 -44777.234 -44764.704 34381.065 -61068.889 490.53151 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.898 0 6336.3682 +Loop time of 3.74388 on 4 procs for 25 steps with 384 atoms -Performance: 0.041 ns/day, 583.013 hours/ns, 7.623 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.036 ns/day, 665.579 hours/ns, 6.678 timesteps/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.0329 | 3.1456 | 3.2612 | 5.2 | 95.92 -Neigh | 0.011087 | 0.011261 | 0.011608 | 0.2 | 0.34 -Comm | 0.0057111 | 0.12121 | 0.23398 | 26.2 | 3.70 -Output | 0.00039172 | 0.0005855 | 0.00080633 | 0.6 | 0.02 -Modify | 0.00035787 | 0.00059456 | 0.00082469 | 0.7 | 0.02 -Other | | 0.0002265 | | | 0.01 +Pair | 3.478 | 3.6025 | 3.7215 | 4.8 | 96.22 +Neigh | 0.012731 | 0.01299 | 0.013174 | 0.2 | 0.35 +Comm | 0.0073411 | 0.12653 | 0.25119 | 25.4 | 3.38 +Output | 0.00050354 | 0.00081849 | 0.0011628 | 0.0 | 0.02 +Modify | 0.00049281 | 0.00082356 | 0.001157 | 0.0 | 0.02 +Other | | 0.0002663 | | | 0.01 Nlocal: 96 ave 96 max 96 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/reax/log.8March18.reaxc.rdx.g++.1 b/examples/reax/log.8March18.reaxc.rdx.g++.1 new file mode 100644 index 0000000000..4ae10e3f52 --- /dev/null +++ b/examples/reax/log.8March18.reaxc.rdx.g++.1 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 15.28 | 15.28 | 15.28 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79937 0 168.88402 + 10 1288.6114 -1989.6644 -1912.8422 -19456.35 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252294 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43322 0 107.75935 + 20 538.95849 -1942.7037 -1910.5731 -10725.658 -2803.7395 7.9078331 0.077926702 0 81.610043 0.22951937 -57.557104 0 30.331203 -10.178049 878.99015 -159.69092 0 89.315159 + 30 463.09542 -1933.5765 -1905.9685 -33255.507 -2749.8591 -8.0154628 0.027628767 0 81.627403 0.11972403 -50.262284 0 20.82032 -9.6327022 851.88722 -149.495 0 79.205731 + 40 885.49449 -1958.9126 -1906.1228 -4814.7123 -2795.644 9.1506221 0.1374749 0 70.948046 0.24360579 -57.8627 0 19.076515 -11.141211 873.73892 -159.9939 0 92.434059 + 50 861.1646 -1954.4599 -1903.1206 -1896.7387 -2784.8446 3.8269113 0.1579328 0 79.851775 3.3492107 -78.066127 0 32.628975 -7.9565255 872.81826 -190.98565 0 114.75994 + 60 1167.785 -1971.8432 -1902.2243 -3482.6975 -2705.8638 -17.121582 0.22749067 0 44.507705 7.856069 -74.788959 0 16.256519 -4.6046602 835.8308 -188.33691 0 114.19414 + 70 1439.9947 -1989.3024 -1903.4554 23845.067 -2890.7896 31.958874 0.26671735 0 85.758608 3.1803486 -71.002907 0 24.357106 -10.311315 905.86799 -175.38482 0 106.79659 + 80 502.40024 -1930.7547 -1900.8035 -20356.557 -2703.8096 -18.663105 0.11286226 0 99.803799 2.0329394 -76.171387 0 19.236609 -6.2786041 826.47358 -166.03157 0 92.539694 + 90 749.09267 -1946.9834 -1902.3254 17798.812 -2863.7586 42.068927 0.24338042 0 96.18195 0.96181754 -69.955528 0 24.61541 -11.58277 903.68895 -190.13838 0 120.69139 + 100 1109.7046 -1968.5875 -1902.4311 -4490.6736 -2755.8953 -7.1235173 0.21757663 0 61.806405 7.0825933 -75.645487 0 20.114745 -6.2371664 863.56285 -198.56939 0 122.09923 +Loop time of 0.395195 on 1 procs for 100 steps with 21 atoms + +Performance: 21.863 ns/day, 1.098 hours/ns, 253.039 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 94.18 +Neigh | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 2.49 +Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 +Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.09 +Modify | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.08 +Other | | 0.0001521 | | | 0.04 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1096 +Ave neighs/atom = 52.1905 +Neighbor list builds = 10 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reaxc.rdx.g++.4 b/examples/reax/log.8March18.reaxc.rdx.g++.4 new file mode 100644 index 0000000000..6ea4835402 --- /dev/null +++ b/examples/reax/log.8March18.reaxc.rdx.g++.4 @@ -0,0 +1,115 @@ +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.37 | 11.76 | 13.34 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79988 0 168.88453 + 10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252286 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934 + 20 538.95818 -1942.7037 -1910.5731 -10725.623 -2803.7394 7.9078307 0.077926702 0 81.61005 0.22951942 -57.557107 0 30.331206 -10.178049 878.9901 -159.68951 0 89.313749 + 30 463.09514 -1933.5765 -1905.9685 -33255.525 -2749.859 -8.0154737 0.027628797 0 81.627408 0.11972402 -50.262283 0 20.82031 -9.6327021 851.88715 -149.49499 0 79.205724 + 40 885.49412 -1958.9125 -1906.1227 -4814.6606 -2795.6439 9.150622 0.13747487 0 70.948029 0.24360517 -57.862679 0 19.076509 -11.141214 873.7389 -159.99392 0 92.434078 + 50 861.16393 -1954.46 -1903.1207 -1896.7323 -2784.8449 3.8270197 0.1579328 0 79.851743 3.3492115 -78.066132 0 32.628992 -7.9565379 872.81841 -190.98568 0 114.75996 + 60 1167.7846 -1971.8432 -1902.2243 -3482.8111 -2705.8633 -17.121657 0.2274907 0 44.507681 7.8560366 -74.788989 0 16.256493 -4.6046537 835.8305 -188.33687 0 114.1941 + 70 1439.9942 -1989.3023 -1903.4554 23845.444 -2890.7894 31.958784 0.26671721 0 85.758586 3.1803655 -71.002918 0 24.357158 -10.311304 905.86792 -175.38481 0 106.79657 + 80 502.3975 -1930.7546 -1900.8036 -20356.439 -2703.8105 -18.662812 0.11286123 0 99.80391 2.0329293 -76.171334 0 19.236803 -6.2786439 826.47397 -166.03141 0 92.539551 + 90 749.09048 -1946.9837 -1902.3258 17798.718 -2863.7582 42.068719 0.24338057 0 96.181773 0.96183581 -69.955529 0 24.615414 -11.582758 903.68862 -190.1384 0 120.69139 + 100 1109.6999 -1968.5875 -1902.4314 -4490.3728 -2755.8964 -7.1231468 0.21757685 0 61.806149 7.0826648 -75.645428 0 20.115002 -6.2371958 863.56343 -198.56957 0 122.09942 +Loop time of 0.329552 on 4 procs for 100 steps with 21 atoms + +Performance: 26.217 ns/day, 0.915 hours/ns, 303.443 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26372 | 0.26499 | 0.26754 | 0.3 | 80.41 +Neigh | 0.0045478 | 0.0062494 | 0.0076699 | 1.5 | 1.90 +Comm | 0.0041637 | 0.0064691 | 0.0080271 | 1.8 | 1.96 +Output | 0.00054169 | 0.00056636 | 0.00060368 | 0.0 | 0.17 +Modify | 0.049433 | 0.051134 | 0.05311 | 0.6 | 15.52 +Other | | 0.000141 | | | 0.04 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1195 +Ave neighs/atom = 56.9048 +Neighbor list builds = 10 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/reax/log.5Oct16.reaxc.tatb.g++.1 b/examples/reax/log.8March18.reaxc.tatb.g++.1 similarity index 57% rename from examples/reax/log.5Oct16.reaxc.tatb.g++.1 rename to examples/reax/log.8March18.reaxc.tatb.g++.1 index deb1c5f1d7..ac5537bba4 100644 --- a/examples/reax/log.5Oct16.reaxc.tatb.g++.1 +++ b/examples/reax/log.8March18.reaxc.tatb.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system # this run is equivalent to reax/in.reax.tatb, @@ -56,34 +57,44 @@ fix 3 all reax/c/species 1 5 5 species.tatb run 25 Neighbor list info ... - 2 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 155.82 Mbytes + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 176.7 | 176.7 | 176.7 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 - 5 0.61603942 -44761.698 -44760.994 8934.6281 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 - 10 2.3525551 -44763.227 -44760.541 12288.607 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9688 0 6381.7066 - 15 4.9013326 -44766.36 -44760.764 17717.015 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.237 0 6370.4033 - 20 7.829471 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5091 0 6355.2604 - 25 10.697926 -44772.904 -44760.691 34232.793 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3608 0 6336.8416 -Loop time of 4.34725 on 1 procs for 25 steps with 384 atoms + 0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275 + 5 0.61603968 -44761.698 -44760.994 8934.6347 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 + 10 2.3525551 -44763.227 -44760.541 12288.583 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9768 0 6381.7146 + 15 4.9013279 -44766.36 -44760.764 17717.01 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2375 0 6370.4038 + 20 7.8294645 -44769.686 -44760.747 25205.624 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4889 0 6355.2402 + 25 10.697904 -44772.904 -44760.691 34232.965 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3125 0 6336.7934 +Loop time of 4.72562 on 1 procs for 25 steps with 384 atoms -Performance: 0.031 ns/day, 772.845 hours/ns, 5.751 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.029 ns/day, 840.110 hours/ns, 5.290 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5264 | 3.5264 | 3.5264 | 0.0 | 81.12 -Neigh | 0.40335 | 0.40335 | 0.40335 | 0.0 | 9.28 -Comm | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.05 -Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 -Modify | 0.41479 | 0.41479 | 0.41479 | 0.0 | 9.54 -Other | | 0.0004084 | | | 0.01 +Pair | 3.775 | 3.775 | 3.775 | 0.0 | 79.88 +Neigh | 0.47047 | 0.47047 | 0.47047 | 0.0 | 9.96 +Comm | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.05 +Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 +Modify | 0.47676 | 0.47676 | 0.47676 | 0.0 | 10.09 +Other | | 0.0005293 | | | 0.01 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -99,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:05 diff --git a/examples/reax/log.5Oct16.reaxc.tatb.g++.4 b/examples/reax/log.8March18.reaxc.tatb.g++.4 similarity index 57% rename from examples/reax/log.5Oct16.reaxc.tatb.g++.4 rename to examples/reax/log.8March18.reaxc.tatb.g++.4 index 064a4da54c..12558be68a 100644 --- a/examples/reax/log.5Oct16.reaxc.tatb.g++.4 +++ b/examples/reax/log.8March18.reaxc.tatb.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (8 Mar 2018) + using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system # this run is equivalent to reax/in.reax.tatb, @@ -56,34 +57,44 @@ fix 3 all reax/c/species 1 5 5 species.tatb run 25 Neighbor list info ... - 2 neighbor list requests update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 4 3 -Memory usage per processor = 105.386 Mbytes + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 118 | 118 | 118 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7867 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 - 5 0.61603967 -44761.698 -44760.994 8934.6339 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1905 0 6388.6665 - 10 2.3525545 -44763.227 -44760.541 12288.586 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.714 - 15 4.9013281 -44766.36 -44760.764 17716.982 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2476 0 6370.4138 - 20 7.8294637 -44769.686 -44760.747 25205.512 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.518 0 6355.2692 - 25 10.697905 -44772.904 -44760.691 34232.815 -61069.308 490.25887 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3481 0 6336.829 -Loop time of 2.60733 on 4 procs for 25 steps with 384 atoms + 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 + 5 0.61603968 -44761.698 -44760.994 8934.6335 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 + 10 2.3525544 -44763.227 -44760.541 12288.587 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9764 0 6381.7141 + 15 4.9013311 -44766.36 -44760.764 17716.955 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2558 0 6370.4221 + 20 7.8294715 -44769.686 -44760.747 25205.613 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4906 0 6355.2419 + 25 10.697924 -44772.904 -44760.691 34232.794 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91376 -1582.3261 253.82253 -653.53183 18791.975 -8684.3641 0 6336.8449 +Loop time of 2.84068 on 4 procs for 25 steps with 384 atoms -Performance: 0.052 ns/day, 463.526 hours/ns, 9.588 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.048 ns/day, 505.009 hours/ns, 8.801 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.1835 | 2.1843 | 2.1854 | 0.0 | 83.77 -Neigh | 0.22091 | 0.22364 | 0.22821 | 0.6 | 8.58 -Comm | 0.005677 | 0.0069622 | 0.0078082 | 1.0 | 0.27 -Output | 0.00036621 | 0.0028675 | 0.0037034 | 2.7 | 0.11 -Modify | 0.18736 | 0.18921 | 0.19102 | 0.4 | 7.26 -Other | | 0.0003636 | | | 0.01 +Pair | 2.3253 | 2.328 | 2.3305 | 0.2 | 81.95 +Neigh | 0.2589 | 0.26458 | 0.26897 | 0.7 | 9.31 +Comm | 0.0094428 | 0.012062 | 0.014872 | 2.3 | 0.42 +Output | 0.00043392 | 0.0042209 | 0.0054941 | 3.4 | 0.15 +Modify | 0.22563 | 0.23134 | 0.23579 | 0.8 | 8.14 +Other | | 0.0005122 | | | 0.02 Nlocal: 96 ave 96 max 96 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -99,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/rigid/bodies.txt b/examples/rigid/bodies.txt new file mode 100644 index 0000000000..ddca2c7539 --- /dev/null +++ b/examples/rigid/bodies.txt @@ -0,0 +1,83 @@ +81 +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 +7 1 +8 1 +9 1 +10 2 +11 2 +12 2 +13 2 +14 2 +15 2 +16 2 +17 2 +18 2 +19 3 +20 3 +21 3 +22 3 +23 3 +24 3 +25 3 +26 3 +27 3 +28 4 +29 4 +30 4 +31 4 +32 4 +33 4 +34 4 +35 4 +36 4 +37 5 +38 5 +39 5 +40 5 +41 5 +42 5 +43 5 +44 5 +45 5 +46 6 +47 6 +48 6 +49 6 +50 6 +51 6 +52 6 +53 6 +54 6 +55 7 +56 7 +57 7 +58 7 +59 7 +60 7 +61 7 +62 7 +63 7 +64 8 +65 8 +66 8 +67 8 +68 8 +69 8 +70 8 +71 8 +72 8 +73 9 +74 9 +75 9 +76 9 +77 9 +78 9 +79 9 +80 9 +81 9 + diff --git a/examples/rigid/data.rigid-property b/examples/rigid/data.rigid-property new file mode 100644 index 0000000000..66fc42d2d2 --- /dev/null +++ b/examples/rigid/data.rigid-property @@ -0,0 +1,185 @@ +# LAMMPS data file for rigid bodies + +81 atoms +1 atom types + +-12 12 xlo xhi +-12 12 ylo yhi +-12 12 zlo zhi + +Masses + +1 1 + +Pair Coeffs + +1 1 1 + +Atoms + +1 1 0 0 0 +2 1 0 1 0 +3 1 0 0.5 0 +4 1 0.5 0 0 +5 1 0.5 0.5 1 +6 1 1 0.5 0 +7 1 0.5 1 0 +8 1 1 0 0 +9 1 1 1 0 +10 1 2 1 0 +11 1 1 2 0 +12 1 1.5 2 0 +13 1 1.5 1 0 +14 1 1 1.5 0 +15 1 1.5 1.5 1 +16 1 2 1.5 0 +17 1 2 2 0 +18 1 2 3 0 +19 1 2 2.5 0 +20 1 2.5 2 0 +21 1 2.5 2.5 1 +22 1 3 2.5 0 +23 1 2.5 3 0 +24 1 3 2 0 +25 1 3 3 0 +26 1 4 3 0 +27 1 3 4 0 +28 1 3.5 4 0 +29 1 3.5 3 0 +30 1 3 3.5 0 +31 1 3.5 3.5 1 +32 1 4 3.5 0 +33 1 4 4 0 +34 1 4 5 0 +35 1 4 4.5 0 +36 1 4.5 4 0 +37 1 4.5 4.5 1 +38 1 5 4.5 0 +39 1 4.5 5 0 +40 1 5 4 0 +41 1 5 5 0 +42 1 6 5 0 +43 1 5 6 0 +44 1 5.5 6 0 +45 1 5.5 5 0 +46 1 5 5.5 0 +47 1 5.5 5.5 1 +48 1 6 5.5 0 +49 1 6 6 0 +50 1 6 7 0 +51 1 6 6.5 0 +52 1 6.5 6 0 +53 1 6.5 6.5 1 +54 1 7 6.5 0 +55 1 6.5 7 0 +56 1 7 6 0 +57 1 7 7 0 +58 1 8 7 0 +59 1 7 8 0 +60 1 7.5 8 0 +61 1 7.5 7 0 +62 1 7 7.5 0 +63 1 7.5 7.5 1 +64 1 8 7.5 0 +65 1 8 8 0 +66 1 8 9 0 +67 1 8 8.5 0 +68 1 8.5 8 0 +69 1 8.5 8.5 1 +70 1 9 8.5 0 +71 1 8.5 9 0 +72 1 9 8 0 +73 1 9 9 0 +74 1 10 9 0 +75 1 9 10 0 +76 1 9.5 10 0 +77 1 9.5 9 0 +78 1 9 9.5 0 +79 1 9.5 9.5 1 +80 1 10 9.5 0 +81 1 10 10 0 + +Bodies + +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 +7 1 +8 1 +9 1 +10 2 +11 2 +12 2 +13 2 +14 2 +15 2 +16 2 +17 2 +18 2 +19 3 +20 3 +21 3 +22 3 +23 3 +24 3 +25 3 +26 3 +27 3 +28 4 +29 4 +30 4 +31 4 +32 4 +33 4 +34 4 +35 4 +36 4 +37 5 +38 5 +39 5 +40 5 +41 5 +42 5 +43 5 +44 5 +45 5 +46 6 +47 6 +48 6 +49 6 +50 6 +51 6 +52 6 +53 6 +54 6 +55 7 +56 7 +57 7 +58 7 +59 7 +60 7 +61 7 +62 7 +63 7 +64 8 +65 8 +66 8 +67 8 +68 8 +69 8 +70 8 +71 8 +72 8 +73 9 +74 9 +75 9 +76 9 +77 9 +78 9 +79 9 +80 9 +81 9 + diff --git a/examples/rigid/in.rigid-atomfile b/examples/rigid/in.rigid-atomfile new file mode 100644 index 0000000000..8817386c79 --- /dev/null +++ b/examples/rigid/in.rigid-atomfile @@ -0,0 +1,83 @@ +# Simple rigid body system + +units lj +atom_style atomic +atom_modify map array + +pair_style lj/cut 2.5 + +read_data data.rigid + +velocity all create 100.0 4928459 + + +# unconnected bodies + +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 + +variable bodies atomfile bodies.txt +fix 1 all rigid custom v_bodies + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & +# clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid-atomvar b/examples/rigid/in.rigid-atomvar new file mode 100644 index 0000000000..994ab1d284 --- /dev/null +++ b/examples/rigid/in.rigid-atomvar @@ -0,0 +1,83 @@ +# Simple rigid body system + +units lj +atom_style atomic +atom_modify map array + +pair_style lj/cut 2.5 + +read_data data.rigid + +velocity all create 100.0 4928459 + + +# unconnected bodies + +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 + +variable bodies atom 1.0*gmask(clump1)+2.0*gmask(clump2)+3.0*gmask(clump3)+4.0*gmask(clump4)+5.0*gmask(clump5)+6.0*gmask(clump6)+7.0*gmask(clump7)+8.0*gmask(clump8)+9.0*gmask(clump9) +fix 1 all rigid custom v_bodies + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & +# clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid-property b/examples/rigid/in.rigid-property new file mode 100644 index 0000000000..53d62776e6 --- /dev/null +++ b/examples/rigid/in.rigid-property @@ -0,0 +1,85 @@ +# Simple rigid body system + +units lj +atom_style atomic +atom_modify map array + +pair_style lj/cut 2.5 + +fix 0 all property/atom i_bodies + +read_data data.rigid-property fix 0 NULL Bodies + +velocity all create 100.0 4928459 + + +# unconnected bodies + +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 + +# assemble bodies from per-atom custom integer property bodies +fix 1 all rigid custom i_bodies + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & +# clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/snap/Mo_Chen_PRM2017.snap b/examples/snap/Mo_Chen_PRM2017.snap new file mode 100644 index 0000000000..e5e5f3e180 --- /dev/null +++ b/examples/snap/Mo_Chen_PRM2017.snap @@ -0,0 +1,7 @@ + +# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) +# Generated by Materials Virtual Lab +# Definition of SNAP potential. +pair_style snap +pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo + diff --git a/examples/snap/Mo_Chen_PRM2017.snapcoeff b/examples/snap/Mo_Chen_PRM2017.snapcoeff new file mode 100644 index 0000000000..577c45bd76 --- /dev/null +++ b/examples/snap/Mo_Chen_PRM2017.snapcoeff @@ -0,0 +1,35 @@ +# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) +# Generated by Materials Virtual Lab +1 31 +Mo 0.5 1 +-17.2757958404 +0.00431015861472 +0.0657685117891 +0.477733335702 +0.0152688837211 +0.77559888196 +0.284846429566 +0.148804982644 +0.0573702179736 +0.19281989434 +0.323441703578 +0.101324335724 +0.0139639846514 +-0.0324444749083 +0.0349797952779 +0.0613023441282 +0.0881078513046 +0.118716074611 +0.0069662975532 +-0.0174658914685 +-0.0178902177779 +0.0195993756659 +0.0719238160707 +0.0344832661036 +-0.0358616891662 +-0.0292380783172 +-0.0334933909866 +0.00595462520243 +0.0754556638328 +-0.000972545258845 +-0.0100170422751 diff --git a/examples/snap/Mo_Chen_PRM2017.snapparam b/examples/snap/Mo_Chen_PRM2017.snapparam new file mode 100644 index 0000000000..e618bc1dd4 --- /dev/null +++ b/examples/snap/Mo_Chen_PRM2017.snapparam @@ -0,0 +1,4 @@ +# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) +# Generated by Materials Virtual Lab +rcutfac 4.615858 +twojmax 6 diff --git a/examples/snap/in.snap.Mo_Chen b/examples/snap/in.snap.Mo_Chen new file mode 100644 index 0000000000..007bce2462 --- /dev/null +++ b/examples/snap/in.snap.Mo_Chen @@ -0,0 +1,45 @@ +# Demonstrate SNAP Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.160 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# choose potential + +include Mo_Chen_PRM2017.snap + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} + diff --git a/lib/.gitignore b/lib/.gitignore index e153da2c34..4f9ebba6a5 100644 --- a/lib/.gitignore +++ b/lib/.gitignore @@ -1 +1,3 @@ Makefile.lammps +.depend +Makefile.auto diff --git a/lib/Install.py b/lib/Install.py index 18b426f928..d30cbffcf1 100644 --- a/lib/Install.py +++ b/lib/Install.py @@ -4,24 +4,35 @@ # soft linked to by many of the lib/Install.py files # used to automate the steps described in the corresponding lib/README -import sys,commands,os +from __future__ import print_function +import sys,os,subprocess # help message help = """ -Syntax: python Install.py -m machine -e suffix - specify -m and optionally -e, order does not matter +Syntax from src dir: make lib-libname args="-m machine -e suffix" +Syntax from lib dir: python Install.py -m machine -e suffix + +libname = name of lib dir (e.g. atc, h5md, meam, poems, etc) +specify -m and optionally -e, order does not matter + -m = peform a clean followed by "make -f Makefile.machine" machine = suffix of a lib/Makefile.* file -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix does not alter existing Makefile.machine + +Examples: + +make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src +make lib-colvars args="-m mpi" # build USER-COLVARS lib with same settings as in the mpi Makefile in src +make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran) """ # print error message or help def error(str=None): - if not str: print help - else: print "ERROR",str + if not str: print(help) + else: print("ERROR",str) sys.exit() # parse args @@ -38,12 +49,12 @@ while iarg < nargs: if args[iarg] == "-m": if iarg+2 > nargs: error() machine = args[iarg+1] - iarg += 2 + iarg += 2 elif args[iarg] == "-e": if iarg+2 > nargs: error() extraflag = 1 suffix = args[iarg+1] - iarg += 2 + iarg += 2 else: error() # set lib from working dir @@ -53,30 +64,38 @@ lib = os.path.basename(cwd) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested - + if not os.path.exists("Makefile.%s" % machine): error("lib/%s/Makefile.%s does not exist" % (lib,machine)) lines = open("Makefile.%s" % machine,'r').readlines() fp = open("Makefile.auto",'w') +has_extramake = False for line in lines: words = line.split() - if len(words) == 3 and extraflag and \ - words[0] == "EXTRAMAKE" and words[1] == '=': - line = line.replace(words[2],"Makefile.lammps.%s" % suffix) - print >>fp,line, + if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=': + has_extramake = True + if extraflag: + line = line.replace(words[2],"Makefile.lammps.%s" % suffix) + fp.write(line) fp.close() -# make the library via Makefile.auto +# make the library via Makefile.auto optionally with parallel make -print "Building lib%s.a ..." % lib -cmd = "make -f Makefile.auto clean; make -f Makefile.auto" -txt = commands.getoutput(cmd) -print txt +try: + import multiprocessing + n_cpus = multiprocessing.cpu_count() +except: + n_cpus = 1 -if os.path.exists("lib%s.a" % lib): print "Build was successful" +print("Building lib%s.a ..." % lib) +cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus +txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT) +print(txt.decode('UTF-8')) + +if os.path.exists("lib%s.a" % lib): print("Build was successful") else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) -if not os.path.exists("Makefile.lammps"): - print "lib/%s/Makefile.lammps was NOT created" % lib +if has_extramake and not os.path.exists("Makefile.lammps"): + print("lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/atc/Install.py b/lib/atc/Install.py index 37041d2ea1..ffe709d44c 120000 --- a/lib/atc/Install.py +++ b/lib/atc/Install.py @@ -1 +1 @@ -Install.py \ No newline at end of file +../Install.py \ No newline at end of file diff --git a/lib/atc/Makefile.g++ b/lib/atc/Makefile.g++ index d15e6cb3b8..bb3028392a 100644 --- a/lib/atc/Makefile.g++ +++ b/lib/atc/Makefile.g++ @@ -1,3 +1,4 @@ +# library build -*- makefile -*- SHELL = /bin/sh # which file will be copied to Makefile.lammps @@ -5,6 +6,7 @@ SHELL = /bin/sh EXTRAMAKE = Makefile.lammps.installed # ------ FILES ------ + SRC = $(wildcard *.cpp) INC = $(wildcard *.h) @@ -47,5 +49,9 @@ DEPENDS = $(OBJ:.o=.d) # ------ CLEAN ------ +.PHONY: clean lib + clean: -rm *.o *.d *~ $(LIB) + +sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mingw32-cross b/lib/atc/Makefile.mingw32-cross deleted file mode 100644 index 8b33540981..0000000000 --- a/lib/atc/Makefile.mingw32-cross +++ /dev/null @@ -1,67 +0,0 @@ -# library build -*- makefile -*- -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps -EXTRAMAKE = Makefile.lammps.linalg - -# ------ FILES ------ - -SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) - -# ------ DEFINITIONS ------ - -DIR = Obj_mingw32/ -LIB = $(DIR)libatc.a -OBJ = $(SRC:%.cpp=$(DIR)%.o) - -# ------ SETTINGS ------ - -# include any MPI settings needed for the ATC library to build with -# the same MPI library that LAMMPS is built with - -CC = i686-w64-mingw32-g++ -CCFLAGS = -I../../src -I../../src/STUBS -DMPICH_IGNORE_CXX_SEEK \ - -O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -DLAMMPS_SMALLSMALL -Wno-uninitialized -ARCHIVE = i686-w64-mingw32-ar -ARCHFLAG = -rcs -DEPFLAGS = -M -LINK = $(CC) -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -default: $(DIR) $(LIB) Makefile.lammps - -$(DIR): - mkdir $(DIR) - -Makefile.lammps: - @cp $(EXTRAMAKE) Makefile.lammps - -$(LIB): $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -$(DIR)%.o:%.cpp - $(CC) $(CCFLAGS) -c $< -o $@ -$(DIR)%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ - -# ------ DEPENDENCIES ------ - -DEPENDS = $(OBJ:.o=.d) - -# ------ CLEAN ------ - -clean: - -rm $(DIR)*.o $(DIR)*.d *~ $(LIB) - -$(DEPENDS) : $(DIR) -sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mingw32-cross-mpi b/lib/atc/Makefile.mingw32-cross-mpi deleted file mode 100644 index c5feeca81a..0000000000 --- a/lib/atc/Makefile.mingw32-cross-mpi +++ /dev/null @@ -1,68 +0,0 @@ -# library build -*- makefile -*- -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps -EXTRAMAKE = Makefile.lammps.linalg - -# ------ FILES ------ - -SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) - -# ------ DEFINITIONS ------ - -DIR = Obj_mingw32-mpi/ -LIB = $(DIR)libatc.a -OBJ = $(SRC:%.cpp=$(DIR)%.o) - -# ------ SETTINGS ------ - -# include any MPI settings needed for the ATC library to build with -# the same MPI library that LAMMPS is built with - -CC = i686-w64-mingw32-g++ -CCFLAGS = -I../../tools/mingw-cross/mpich2-win32/include/ \ - -I../../src -DMPICH_IGNORE_CXX_SEEK \ - -O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -DLAMMPS_SMALLSMALL -Wno-uninitialized -ARCHIVE = i686-w64-mingw32-ar -ARCHFLAG = -rcs -DEPFLAGS = -M -LINK = $(CC) -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -default: $(DIR) $(LIB) Makefile.lammps - -$(DIR): - mkdir $(DIR) - -Makefile.lammps: - @cp $(EXTRAMAKE) Makefile.lammps - -$(LIB): $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -$(DIR)%.o:%.cpp - $(CC) $(CCFLAGS) -c $< -o $@ -$(DIR)%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ - -# ------ DEPENDENCIES ------ - -DEPENDS = $(OBJ:.o=.d) - -# ------ CLEAN ------ - -clean: - -rm $(DIR)*.o $(DIR)*.d *~ $(LIB) - -$(DEPENDS) : $(DIR) -sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mingw64-cross b/lib/atc/Makefile.mingw64-cross deleted file mode 100644 index fbd3a02610..0000000000 --- a/lib/atc/Makefile.mingw64-cross +++ /dev/null @@ -1,67 +0,0 @@ -# library build -*- makefile -*- -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps -EXTRAMAKE = Makefile.lammps.linalg - -# ------ FILES ------ - -SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) - -# ------ DEFINITIONS ------ - -DIR = Obj_mingw64/ -LIB = $(DIR)libatc.a -OBJ = $(SRC:%.cpp=$(DIR)%.o) - -# ------ SETTINGS ------ - -# include any MPI settings needed for the ATC library to build with -# the same MPI library that LAMMPS is built with - -CC = x86_64-w64-mingw32-g++ -CCFLAGS = -I../../src -I../../src/STUBS -DMPICH_IGNORE_CXX_SEEK \ - -O3 -march=core2 -mtune=core2 -mpc64 -msse2 \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -DLAMMPS_SMALLBIG -Wno-uninitialized -ARCHIVE = x86_64-w64-mingw32-ar -ARCHFLAG = -rcs -DEPFLAGS = -M -LINK = $(CC) -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -default: $(DIR) $(LIB) Makefile.lammps - -$(DIR): - mkdir $(DIR) - -Makefile.lammps: - @cp $(EXTRAMAKE) Makefile.lammps - -$(LIB): $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -$(DIR)%.o:%.cpp - $(CC) $(CCFLAGS) -c $< -o $@ -$(DIR)%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ - -# ------ DEPENDENCIES ------ - -DEPENDS = $(OBJ:.o=.d) - -# ------ CLEAN ------ - -clean: - -rm $(DIR)*.o $(DIR)*.d *~ $(LIB) - -$(DEPENDS) : $(DIR) -sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mingw64-cross-mpi b/lib/atc/Makefile.mingw64-cross-mpi deleted file mode 100644 index f8dd64eae3..0000000000 --- a/lib/atc/Makefile.mingw64-cross-mpi +++ /dev/null @@ -1,68 +0,0 @@ -# library build -*- makefile -*- -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps -EXTRAMAKE = Makefile.lammps.linalg - -# ------ FILES ------ - -SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) - -# ------ DEFINITIONS ------ - -DIR = Obj_mingw64-mpi/ -LIB = $(DIR)libatc.a -OBJ = $(SRC:%.cpp=$(DIR)%.o) - -# ------ SETTINGS ------ - -# include any MPI settings needed for the ATC library to build with -# the same MPI library that LAMMPS is built with - -CC = x86_64-w64-mingw32-g++ -CCFLAGS = -I../../tools/mingw-cross/mpich2-win64/include/ \ - -I../../src -DMPICH_IGNORE_CXX_SEEK \ - -O3 -march=core2 -mtune=core2 -mpc64 -msse2 \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -DLAMMPS_SMALLBIG -Wno-uninitialized -ARCHIVE = x86_64-w64-mingw32-ar -ARCHFLAG = -rcs -DEPFLAGS = -M -LINK = $(CC) -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -default: $(DIR) $(LIB) Makefile.lammps - -$(DIR): - mkdir $(DIR) - -Makefile.lammps: - @cp $(EXTRAMAKE) Makefile.lammps - -$(LIB): $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -$(DIR)%.o:%.cpp - $(CC) $(CCFLAGS) -c $< -o $@ -$(DIR)%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ - -# ------ DEPENDENCIES ------ - -DEPENDS = $(OBJ:.o=.d) - -# ------ CLEAN ------ - -clean: - -rm $(DIR)*.o $(DIR)*.d *~ $(LIB) - -$(DEPENDS) : $(DIR) -sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mpi b/lib/atc/Makefile.mpi new file mode 100644 index 0000000000..ec941efdcb --- /dev/null +++ b/lib/atc/Makefile.mpi @@ -0,0 +1,55 @@ +# library build -*- makefile -*- +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps +EXTRAMAKE = Makefile.lammps.linalg + +# ------ FILES ------ + +SRC = $(wildcard *.cpp) +INC = $(wildcard *.h) + +# ------ DEFINITIONS ------ + +LIB = libatc.a +OBJ = $(SRC:.cpp=.o) + +default: lib + +# ------ SETTINGS ------ + +.PHONY: clean lib depend + +# include any MPI settings needed for the ATC library to build with +# must be the same MPI library that LAMMPS is built with + +CC = mpicxx +CCFLAGS = -O3 -Wall -g -fPIC +CPPFLAGS = -I../../src -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 +ARCHIVE = ar +ARCHFLAG = -rc +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ COMPILE RULES ------ + +%.o:%.cpp + $(CC) $(CPPFLAGS) $(CCFLAGS) -c $< + +# ------ DEPENDENCIES ------ + +depend .depend : fastdep.exe $(SRC) + @./fastdep.exe $(INCFLAGS) -- $^ > .depend || exit 1 + +fastdep.exe: ../../src/DEPEND/fastdep.c + @cc -O -o $@ $< + +# ------ CLEAN ------ + +clean: + -rm -f *.o *~ .depend $(LIB) fastdep.exe + +sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mpic++ b/lib/atc/Makefile.mpic++ deleted file mode 100644 index c9dfdb79c9..0000000000 --- a/lib/atc/Makefile.mpic++ +++ /dev/null @@ -1,39 +0,0 @@ -# library build -*- makefile -*- -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps -EXTRAMAKE = Makefile.lammps.installed -# ------ FILES ------ -SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) -# ------ DEFINITIONS ------ -LIB = libatc.a -OBJ = $(SRC:.cpp=.o) -# ------ SETTINGS ------ - -# include any MPI settings needed for the ATC library to build with -# must be the same MPI library that LAMMPS is built with - -CC = mpic++ -CCFLAGS = -O3 -Wall -g -I../../src -fPIC -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -ARCHIVE = ar -ARCHFLAG = -rc -DEPFLAGS = -M -LINK = $(CC) -LINKFLAGS = -O -# ------ MAKE PROCEDURE ------ -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps -# ------ COMPILE RULES ------ -%.o:%.cpp - $(CC) $(CCFLAGS) -c $< -%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ -# ------ DEPENDENCIES ------ -DEPENDS = $(OBJ:.o=.d) -# ------ CLEAN ------ -clean: - -rm *.o *.d *~ $(LIB) - -sinclude $(DEPENDS) diff --git a/lib/atc/Makefile.mpic++ b/lib/atc/Makefile.mpic++ new file mode 120000 index 0000000000..1f5f55d2ad --- /dev/null +++ b/lib/atc/Makefile.mpic++ @@ -0,0 +1 @@ +Makefile.mpi \ No newline at end of file diff --git a/lib/atc/Makefile.serial b/lib/atc/Makefile.serial index 44ce5fd341..70b786a6b8 100644 --- a/lib/atc/Makefile.serial +++ b/lib/atc/Makefile.serial @@ -14,18 +14,20 @@ INC = $(wildcard *.h) LIB = libatc.a OBJ = $(SRC:.cpp=.o) +default: lib + # ------ SETTINGS ------ +.PHONY: clean lib depend + # include any MPI settings needed for the ATC library to build with # must be the same MPI library that LAMMPS is built with CC = g++ -CCFLAGS = -O -g -fPIC -I../../src -I../../src/STUBS +CCFLAGS = -O3 -g -fPIC +CPPFLAGS = -I../../src -I../../src/STUBS ARCHIVE = ar ARCHFLAG = -rc -DEPFLAGS = -M -LINK = $(CC) -LINKFLAGS = -O # ------ MAKE PROCEDURE ------ lib: $(OBJ) @@ -35,17 +37,19 @@ lib: $(OBJ) # ------ COMPILE RULES ------ %.o:%.cpp - $(CC) $(CCFLAGS) -c $< -%.d:%.cpp - $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ + $(CC) $(CPPFLAGS) $(CCFLAGS) -c $< # ------ DEPENDENCIES ------ -DEPENDS = $(OBJ:.o=.d) +depend .depend : fastdep.exe $(SRC) + @./fastdep.exe $(INCFLAGS) -- $^ > .depend || exit 1 + +fastdep.exe: ../../src/DEPEND/fastdep.c + @cc -O -o $@ $< # ------ CLEAN ------ clean: - -rm *.o *.d *~ $(LIB) + -rm -f *.o *~ .depend $(LIB) fastdep.exe -sinclude $(DEPENDS) +sinclude .depend diff --git a/lib/atc/Matrix.h b/lib/atc/Matrix.h index e467128fbc..e806ebd016 100644 --- a/lib/atc/Matrix.h +++ b/lib/atc/Matrix.h @@ -356,7 +356,7 @@ DenseMatrix Matrix::pow(double n) const int sz=this->size(); for(INDEX i=0; i $@ # ------ DEPENDENCIES ------ @@ -76,4 +68,4 @@ DEPENDS = $(OBJ:.o=.d) # ------ CLEAN ------ clean: - -rm *.d *~ $(OBJ) $(LIB) + -rm -f *.d *~ $(OBJ) $(LIB) diff --git a/lib/awpmd/Makefile.mpicc b/lib/awpmd/Makefile.mpicc index 4c289ad88a..5cf6a75bd7 100644 --- a/lib/awpmd/Makefile.mpicc +++ b/lib/awpmd/Makefile.mpicc @@ -36,8 +36,10 @@ OBJ = $(SRC:.cpp=.o) # include any MPI settings needed for the ATC library to build with # the same MPI library that LAMMPS is built with -CC = mpic++ -CCFLAGS = -O -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include +CC = mpicxx +CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \ + -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 + ARCHIVE = ar ARCHFLAG = -rc DEPFLAGS = -M @@ -66,4 +68,4 @@ DEPENDS = $(OBJ:.o=.d) # ------ CLEAN ------ clean: - -rm *.d *~ $(OBJ) $(LIB) + -rm -f *.d *~ $(OBJ) $(LIB) diff --git a/lib/awpmd/Makefile.mingw32-cross b/lib/awpmd/Makefile.serial similarity index 54% rename from lib/awpmd/Makefile.mingw32-cross rename to lib/awpmd/Makefile.serial index 6a93987173..f51714fc9a 100644 --- a/lib/awpmd/Makefile.mingw32-cross +++ b/lib/awpmd/Makefile.serial @@ -1,4 +1,3 @@ -# library build -*- makefile -*- SHELL = /bin/sh # which file will be copied to Makefile.lammps @@ -7,9 +6,10 @@ EXTRAMAKE = Makefile.lammps.linalg # ------ FILES ------ -SRC = logexc.cpp wpmd.cpp wpmd_split.cpp -vpath %.cpp ivutils/src -vpath %.cpp systems/interact/TCP +SRC = \ + ivutils/src/logexc.cpp \ + systems/interact/TCP/wpmd.cpp \ + systems/interact/TCP/wpmd_split.cpp INC = \ cerf.h \ @@ -27,22 +27,21 @@ INC = \ wpmd_split.h # ------ DEFINITIONS ------ -DIR = Obj_mingw32/ -LIB = $(DIR)libawpmd.a -OBJ = $(SRC:%.cpp=$(DIR)%.o) + +LIB = libawpmd.a +OBJ = $(SRC:.cpp=.o) # ------ SETTINGS ------ # include any MPI settings needed for the ATC library to build with # the same MPI library that LAMMPS is built with -CC = i686-w64-mingw32-g++ -CCFLAGS = -O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \ - -finline-functions \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -Wall -W -Wno-uninitialized -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include -ARCHIVE = i686-w64-mingw32-ar -ARCHFLAG = -rscv +CC = g++ +CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \ + -I../../src/STUBS + +ARCHIVE = ar +ARCHFLAG = -rc DEPFLAGS = -M #LINK = #LINKFLAGS = @@ -51,23 +50,15 @@ SYSLIB = # ------ MAKE PROCEDURE ------ -default: $(DIR) $(LIB) Makefile.lammps - -$(DIR): - mkdir $(DIR) - -Makefile.lammps: - @cp $(EXTRAMAKE) Makefile.lammps - -$(LIB): $(OBJ) +lib: $(OBJ) $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) @cp $(EXTRAMAKE) Makefile.lammps # ------ COMPILE RULES ------ -$(DIR)%.o:%.cpp +%.o:%.cpp $(CC) $(CCFLAGS) -c $< -o $@ -$(DIR)%.d:%.cpp +%.d:%.cpp $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ # ------ DEPENDENCIES ------ @@ -77,4 +68,4 @@ DEPENDS = $(OBJ:.o=.d) # ------ CLEAN ------ clean: - -rm *.d *~ $(OBJ) $(LIB) + -rm -f *.d *~ $(OBJ) $(LIB) diff --git a/lib/colvars/Install.py b/lib/colvars/Install.py index af658fa26c..030644ceb5 100644 --- a/lib/colvars/Install.py +++ b/lib/colvars/Install.py @@ -13,7 +13,7 @@ Syntax from lib/colvars dir: python Install.py -m machine -e suffix specify -m and optionally -e, order does not matter - -m = peform a clean followed by "make -f Makefile.machine" + -m = delete all existing objects, followed by "make -f Makefile.machine" machine = suffix of a lib/colvars/Makefile.* or of a src/MAKE/MACHINES/Makefile.* file -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix @@ -21,14 +21,14 @@ specify -m and optionally -e, order does not matter Examples: -make lib-colvars args="-m g++" # build COLVARS lib with GNU g++ compiler +make lib-colvars args="-m mpi" # build COLVARS lib with default mpi compiler wrapper """ # print error message or help def error(str=None): if not str: print(help) - else: print("ERROR"),str + else: print("ERROR",str) sys.exit() # parse args @@ -45,12 +45,12 @@ while iarg < nargs: if args[iarg] == "-m": if iarg+2 > len(args): error() machine = args[iarg+1] - iarg += 2 + iarg += 2 elif args[iarg] == "-e": if iarg+2 > len(args): error() extraflag = True suffix = args[iarg+1] - iarg += 2 + iarg += 2 else: error() # set lib from working dir @@ -122,7 +122,7 @@ for line in lines: fp.write(line) fp.close() -# make the library via Makefile.auto +# make the library via Makefile.auto optionally with parallel make try: import multiprocessing @@ -132,9 +132,9 @@ except: print("Building lib%s.a ..." % lib) cmd = ["make -f Makefile.auto clean"] -print(subprocess.check_output(cmd, shell=True).decode()) +print(subprocess.check_output(cmd, shell=True).decode('UTF-8')) cmd = ["make -f Makefile.auto -j%d" % n_cpus] -print(subprocess.check_output(cmd, shell=True).decode()) +print(subprocess.check_output(cmd, shell=True).decode('UTF-8')) if os.path.exists("lib%s.a" % lib): print("Build was successful") else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index f47403f771..e3fa4662e6 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -12,7 +12,7 @@ ifeq ($(COLVARS_DEBUG),) COLVARS_DEBUG_INCFLAGS = else -COLVARS_DEBUG_INCFLAGS= -DCOLVARS_DEBUG +COLVARS_DEBUG_INCFLAGS = -DCOLVARS_DEBUG endif COLVARS_INCFLAGS = $(COLVARS_DEBUG_INCFLAGS) $(COLVARS_PYTHON_INCFLAGS) @@ -21,6 +21,7 @@ COLVARS_INCFLAGS = $(COLVARS_DEBUG_INCFLAGS) $(COLVARS_PYTHON_INCFLAGS) .SUFFIXES: .SUFFIXES: .cpp .o + COLVARS_SRCS = \ colvaratoms.cpp \ colvarbias_abf.cpp \ @@ -45,21 +46,32 @@ COLVARS_SRCS = \ colvartypes.cpp \ colvarvalue.cpp -COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) +LEPTON_SRCS = \ + lepton/src/CompiledExpression.cpp lepton/src/ExpressionTreeNode.cpp \ + lepton/src/ParsedExpression.cpp lepton/src/ExpressionProgram.cpp \ + lepton/src/Operation.cpp lepton/src/Parser.cpp -.cpp.o: - $(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) -c $< +LEPTON_OBJS = \ + lepton/src/CompiledExpression.o lepton/src/ExpressionTreeNode.o \ + lepton/src/ParsedExpression.o lepton/src/ExpressionProgram.o \ + lepton/src/Operation.o lepton/src/Parser.o + +COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_OBJS) + +%.o: %.cpp + $(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON -c -o $@ $< $(COLVARS_LIB): Makefile.deps $(COLVARS_OBJS) - $(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) + $(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS) Makefile.deps: $(COLVARS_SRCS) @echo > $@ @for src in $^ ; do \ obj=`basename $$src .cpp`.o ; \ - $(CXX) -MM $(COLVARS_INCFLAGS) \ + $(CXX) -MM $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON \ -MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \ done include Makefile.deps +include Makefile.lepton.deps # Hand-generated diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps index f463da5f86..9a7de0647d 100644 --- a/lib/colvars/Makefile.deps +++ b/lib/colvars/Makefile.deps @@ -1,78 +1,235 @@ $(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h \ colvarparse.h colvaratoms.h colvardeps.h $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvar.h \ - colvarparse.h colvardeps.h colvarbias_abf.h colvarbias.h colvargrid.h + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvar.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarbias_abf.h colvarbias.h colvargrid.h colvar_UIestimator.h $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarbias_alb.h colvar.h colvarparse.h colvardeps.h colvarbias.h + colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarbias_alb.h $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvarbias.h \ - colvar.h colvarparse.h colvardeps.h -$(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvar.h colvarparse.h colvardeps.h colvarbias_histogram.h \ - colvarbias.h colvargrid.h -$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvardeps.h colvarbias_meta.h colvarbias.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvarbias.h \ + colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvargrid.h +$(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \ + colvarmodule.h colvars_version.h colvarproxy.h colvarvalue.h \ + colvartypes.h colvar.h colvarparse.h colvardeps.h \ + lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarbias_histogram.h colvarbias.h colvargrid.h +$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvarmodule.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvar.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarbias_meta.h colvarbias.h colvargrid.h $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \ - colvardeps.h + colvarmodule.h colvars_version.h colvarproxy.h colvarvalue.h \ + colvartypes.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \ + colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h $(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvar.h colvarparse.h colvardeps.h colvarcomp.h \ - colvaratoms.h + colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \ + colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvaratoms.h colvardeps.h colvar.h \ + colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ + colvartypes.h colvaratoms.h colvarproxy.h colvardeps.h colvar.h \ + lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvarcomp.h $(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvar.h \ - colvarparse.h colvardeps.h colvarcomp.h colvaratoms.h + colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \ + colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ - colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \ - colvardeps.h colvarcomp.h colvaratoms.h colvarscript.h colvarbias.h -$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvardeps.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarparse.h -$(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvargrid.h -$(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h colvar.h colvardeps.h colvarbias.h colvarbias_abf.h \ - colvargrid.h colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \ - colvarbias_restraint.h colvarscript.h colvaratoms.h -$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ + colvarvalue.h colvartypes.h colvarparse.h colvar.h colvardeps.h \ + lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h colvarscript.h colvarbias.h +$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvardeps.h \ colvarparse.h +$(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h colvar.h \ + colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarcomp.h colvaratoms.h colvarproxy.h colvargrid.h +$(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ + colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \ + colvarproxy.h colvar.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \ + colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \ + colvarbias_restraint.h colvarscript.h colvaratoms.h colvarcomp.h +$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h $(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ + colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h \ colvarscript.h colvarbias.h colvar.h colvarparse.h colvardeps.h \ + lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ colvaratoms.h $(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \ - colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \ - colvarvalue.h colvarbias.h colvar.h colvarparse.h colvardeps.h + colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ + colvarbias.h colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ + colvarproxy.h $(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \ - colvarparse.h + colvars_version.h colvartypes.h colvarparse.h colvarvalue.h $(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \ - colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h + colvars_version.h colvarvalue.h colvartypes.h diff --git a/lib/colvars/Makefile.lepton.deps b/lib/colvars/Makefile.lepton.deps new file mode 100644 index 0000000000..93c3912384 --- /dev/null +++ b/lib/colvars/Makefile.lepton.deps @@ -0,0 +1,40 @@ +lepton/src/CompiledExpression.o: lepton/src/CompiledExpression.cpp \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h +lepton/src/ExpressionProgram.o: lepton/src/ExpressionProgram.cpp \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h +lepton/src/ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/Exception.h lepton/include/lepton/Operation.h \ + lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h +lepton/src/Operation.o: lepton/src/Operation.cpp \ + lepton/include/lepton/Operation.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \ + lepton/include/lepton/ExpressionTreeNode.h lepton/src/MSVC_erfc.h +lepton/src/ParsedExpression.o: lepton/src/ParsedExpression.cpp \ + lepton/include/lepton/ParsedExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CompiledExpression.h \ + lepton/include/lepton/ExpressionProgram.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h +lepton/src/Parser.o: lepton/src/Parser.cpp \ + lepton/include/lepton/Parser.h lepton/include/lepton/windowsIncludes.h \ + lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \ + lepton/include/lepton/ExpressionTreeNode.h \ + lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ + lepton/include/lepton/Exception.h \ + lepton/include/lepton/ParsedExpression.h \ + lepton/include/lepton/ExpressionTreeNode.h diff --git a/lib/colvars/Makefile.mingw32-cross b/lib/colvars/Makefile.mingw32-cross deleted file mode 100644 index 29c64b26a2..0000000000 --- a/lib/colvars/Makefile.mingw32-cross +++ /dev/null @@ -1,31 +0,0 @@ -# -*- makefile -*- to build Colvars module with MinGW 32-bit - -EXTRAMAKE = Makefile.lammps.empty - -COLVARS_LIB = libcolvars.a -COLVARS_OBJ_DIR = Obj_mingw64/ - -CXX = i686-w64-mingw32-g++ -CXXFLAGS = -O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \ - -fno-rtti -fno-exceptions -finline-functions \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -Wall -W -Wno-uninitialized -AR = i686-w64-mingw32-ar -ARFLAGS = -rscv -SHELL = /bin/sh - -.PHONY: default clean - -default: $(COLVARS_OBJ_DIR) $(COLVARS_LIB) Makefile.lammps - -include Makefile.common - -$(COLVARS_OBJ_DIR): - mkdir $(COLVARS_OBJ_DIR) - -clean: - -rm -f $(COLVARS_OBJS) $(COLVARS_LIB) - -rmdir $(COLVARS_OBJ_DIR) - -Makefile.lammps: - -cp $(EXTRAMAKE) Makefile.lammps diff --git a/lib/colvars/Makefile.mingw32-cross-mpi b/lib/colvars/Makefile.mingw32-cross-mpi deleted file mode 100644 index 1e35c5b461..0000000000 --- a/lib/colvars/Makefile.mingw32-cross-mpi +++ /dev/null @@ -1,13 +0,0 @@ -# -*- makefile -*- wrapper for non-MPI libraries - -SHELL=/bin/sh - -all: - $(MAKE) $(MFLAGS) mingw32-cross - -rm -f Obj_mingw32-mpi - ln -s Obj_mingw32 Obj_mingw32-mpi - -clean: - $(MAKE) $(MFLAGS) clean-mingw32-cross - -rm -f Obj_mingw32-mpi - diff --git a/lib/colvars/Makefile.mingw64-cross b/lib/colvars/Makefile.mingw64-cross deleted file mode 100644 index 2fd1c6fc67..0000000000 --- a/lib/colvars/Makefile.mingw64-cross +++ /dev/null @@ -1,31 +0,0 @@ -# -*- makefile -*- to build Colvars module with MinGW 32-bit - -EXTRAMAKE = Makefile.lammps.empty - -COLVARS_LIB = libcolvars.a -COLVARS_OBJ_DIR = Obj_mingw32/ - -CXX = x86_64-w64-mingw32-g++ -CXXFLAGS = -O2 -march=core2 -mtune=core2 -mpc64 -msse2 \ - -fno-rtti -fno-exceptions -finline-functions \ - -ffast-math -funroll-loops -fstrict-aliasing \ - -Wall -W -Wno-uninitialized -AR = x86_64-w64-mingw32-ar -ARFLAGS = -rscv -SHELL = /bin/sh - -.PHONY: default clean - -default: $(COLVARS_OBJ_DIR) $(COLVARS_LIB) Makefile.lammps - -include Makefile.common - -$(COLVARS_OBJ_DIR): - mkdir $(COLVARS_OBJ_DIR) - -clean: - -rm -f $(COLVARS_OBJS) $(COLVARS_LIB) - -rmdir $(COLVARS_OBJ_DIR) - -Makefile.lammps: - -cp $(EXTRAMAKE) Makefile.lammps diff --git a/lib/colvars/Makefile.mingw64-cross-mpi b/lib/colvars/Makefile.mingw64-cross-mpi deleted file mode 100644 index ca6f4a6d43..0000000000 --- a/lib/colvars/Makefile.mingw64-cross-mpi +++ /dev/null @@ -1,13 +0,0 @@ -# -*- makefile -*- wrapper for non-MPI libraries - -SHELL=/bin/sh - -all: - $(MAKE) $(MFLAGS) mingw64-cross - -rm -f Obj_mingw64-mpi - ln -s Obj_mingw64 Obj_mingw64-mpi - -clean: - $(MAKE) $(MFLAGS) clean-mingw64-cross - -rm -f Obj_mingw64-mpi - diff --git a/lib/colvars/Makefile.mpi b/lib/colvars/Makefile.mpi new file mode 100644 index 0000000000..6343ed7c06 --- /dev/null +++ b/lib/colvars/Makefile.mpi @@ -0,0 +1,25 @@ +# -*- makefile -*- to build Colvars module with default MPI compiler wrapper + +EXTRAMAKE = Makefile.lammps.empty + +COLVARS_LIB = libcolvars.a +COLVARS_OBJ_DIR = + +CXX = mpicxx +CXXFLAGS = -O2 -g -Wall -fPIC -funroll-loops +AR = ar +ARFLAGS = -rscv +SHELL = /bin/sh + +.PHONY: default clean + +default: $(COLVARS_LIB) Makefile.lammps + +include Makefile.common + +clean: + -rm -f $(COLVARS_OBJS) $(COLVARS_LIB) + +Makefile.lammps: + -cp $(EXTRAMAKE) Makefile.lammps + diff --git a/lib/colvars/Makefile.serial b/lib/colvars/Makefile.serial new file mode 100644 index 0000000000..556e39d070 --- /dev/null +++ b/lib/colvars/Makefile.serial @@ -0,0 +1,25 @@ +# -*- makefile -*- to build Colvars module with GNU compiler + +EXTRAMAKE = Makefile.lammps.empty + +COLVARS_LIB = libcolvars.a +COLVARS_OBJ_DIR = + +CXX = g++ +CXXFLAGS = -O2 -g -Wall -fPIC -funroll-loops +AR = ar +ARFLAGS = -rscv +SHELL = /bin/sh + +.PHONY: default clean + +default: $(COLVARS_LIB) Makefile.lammps + +include Makefile.common + +clean: + -rm -f $(COLVARS_OBJS) $(COLVARS_LIB) + +Makefile.lammps: + -cp $(EXTRAMAKE) Makefile.lammps + diff --git a/lib/colvars/README b/lib/colvars/README index ce1d319974..087528748b 100644 --- a/lib/colvars/README +++ b/lib/colvars/README @@ -32,7 +32,7 @@ where Makefile.g++ uses the GNU C++ compiler and is a good template to start. **Optional**: if you use the Install.py script provided in this folder, you can give the machine name as the '-m' argument. This can be the suffix of one -of the files from either this folder, or from src/MAKE. +of the files from either this folder, or from src/MAKE/MACHINES. *This is only supported by the Install.py within the lib/colvars folder*. When you are done building this library, two files should @@ -47,16 +47,20 @@ correct for your system, else the LAMMPS build will likely fail. If you want to set a debug flag recognized by the library, the settings in Makefile.common should work. +Note: some Colvars functions use the Lepton mathematical expression parser, +which is here included (no additional steps required). For more details, see: + https://simtk.org/projects/lepton + ## Documentation For the reference manual see: http://colvars.github.io/colvars-refman-lammps -A copy of reference manual is also in: +A copy of the reference manual is also in: doc/PDF/colvars-refman-lammps.pdf -Also included is a Doxygen-based developer documentation: +Also available is a Doxygen-based developer documentation: http://colvars.github.io/doxygen/html/ The reference article is: diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index d23bd852aa..5a4e8b617a 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -195,7 +195,7 @@ int colvar::init(std::string const &conf) // - it is homogeneous // - all cvcs are periodic // - all cvcs have the same period - if (cvcs[0]->b_periodic) { // TODO make this a CVC feature + if (is_enabled(f_cv_homogeneous) && cvcs[0]->b_periodic) { // TODO make this a CVC feature bool b_periodic = true; period = cvcs[0]->period; for (i = 1; i < cvcs.size(); i++) { @@ -1008,6 +1008,8 @@ int colvar::calc() int colvar::calc_cvcs(int first_cvc, size_t num_cvcs) { + colvarproxy *proxy = cvm::main()->proxy; + int error_code = COLVARS_OK; if (cvm::debug()) cvm::log("Calculating colvar \""+this->name+"\", components "+ @@ -1018,14 +1020,18 @@ int colvar::calc_cvcs(int first_cvc, size_t num_cvcs) return error_code; } - if (cvm::step_relative() > 0) { - // Total force depends on Jacobian derivative from previous timestep + if ((cvm::step_relative() > 0) && (!proxy->total_forces_same_step())){ + // Use Jacobian derivative from previous timestep error_code |= calc_cvc_total_force(first_cvc, num_cvcs); } // atom coordinates are updated by the next line error_code |= calc_cvc_values(first_cvc, num_cvcs); error_code |= calc_cvc_gradients(first_cvc, num_cvcs); error_code |= calc_cvc_Jacobians(first_cvc, num_cvcs); + if (proxy->total_forces_same_step()){ + // Use Jacobian derivative from this timestep + error_code |= calc_cvc_total_force(first_cvc, num_cvcs); + } if (cvm::debug()) cvm::log("Done calculating colvar \""+this->name+"\".\n"); @@ -1043,6 +1049,7 @@ int colvar::collect_cvc_data() if (cvm::step_relative() > 0) { // Total force depends on Jacobian derivative from previous timestep + // collect_cvc_total_forces() uses the previous value of jd error_code |= collect_cvc_total_forces(); } error_code |= collect_cvc_values(); @@ -1138,7 +1145,7 @@ int colvar::collect_cvc_values() if (!cvcs[i]->is_enabled()) continue; x += (cvcs[i])->sup_coeff * ( ((cvcs[i])->sup_np != 1) ? - std::pow((cvcs[i])->value().real_value, (cvcs[i])->sup_np) : + cvm::integer_power((cvcs[i])->value().real_value, (cvcs[i])->sup_np) : (cvcs[i])->value().real_value ); } } else { @@ -1219,7 +1226,7 @@ int colvar::collect_cvc_gradients() if (!cvcs[i]->is_enabled()) continue; // Coefficient: d(a * x^n) = a * n * x^(n-1) * dx cvm::real coeff = (cvcs[i])->sup_coeff * cvm::real((cvcs[i])->sup_np) * - std::pow((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1); + cvm::integer_power((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1); for (size_t j = 0; j < cvcs[i]->atom_groups.size(); j++) { @@ -1471,9 +1478,15 @@ cvm::real colvar::update_forces_energy() // Coupling force is a slow force, to be applied to atomic coords impulse-style f *= cvm::real(time_step_factor); - // The total force acting on the extended variable is f_ext - // This will be used in the next timestep - ft_reported = f_ext; + if (is_enabled(f_cv_subtract_applied_force)) { + // Report a "system" force without the biases on this colvar + // that is, just the spring force + ft_reported = (-0.5 * ext_force_k) * this->dist2_lgrad(xr, x); + } else { + // The total force acting on the extended variable is f_ext + // This will be used in the next timestep + ft_reported = f_ext; + } // leapfrog: starting from x_i, f_i, v_(i-1/2) vr += (0.5 * dt) * f_ext / ext_mass; @@ -1580,9 +1593,9 @@ void colvar::communicate_forces() for (i = 0; i < cvcs.size(); i++) { if (!cvcs[i]->is_enabled()) continue; (cvcs[i])->apply_force(f * (cvcs[i])->sup_coeff * - cvm::real((cvcs[i])->sup_np) * - (std::pow((cvcs[i])->value().real_value, - (cvcs[i])->sup_np-1)) ); + cvm::real((cvcs[i])->sup_np) * + (cvm::integer_power((cvcs[i])->value().real_value, + (cvcs[i])->sup_np-1)) ); } } else { diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 6113e1678b..32c329460d 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -11,8 +11,6 @@ #define COLVAR_H #include -#include -#include #include "colvarmodule.h" #include "colvarvalue.h" @@ -61,6 +59,12 @@ public: /// \brief Current actual value (not extended DOF) colvarvalue const & actual_value() const; + /// \brief Current running average (if calculated as set by analysis flag) + colvarvalue const & run_ave() const; + + /// \brief Force constant of the spring + cvm::real const & force_constant() const; + /// \brief Current velocity (previously set by calc() or by read_traj()) colvarvalue const & velocity() const; @@ -88,9 +92,20 @@ public: static std::vector cv_features; /// \brief Implementation of the feature list accessor for colvar - std::vector &features() { + virtual const std::vector &features() + { return cv_features; } + virtual std::vector &modify_features() + { + return cv_features; + } + static void delete_features() { + for (size_t i=0; i < cv_features.size(); i++) { + delete cv_features[i]; + } + cv_features.clear(); + } /// Implements possible actions to be carried out /// when a given feature is enabled @@ -502,7 +517,7 @@ public: // collective variable component base class class cvc; - // currently available collective variable components + // list of available collective variable components // scalar colvar components class distance; @@ -587,18 +602,25 @@ public: } }; +inline cvm::real const & colvar::force_constant() const +{ + return ext_force_k; +} inline colvarvalue const & colvar::value() const { return x_reported; } - inline colvarvalue const & colvar::actual_value() const { return x; } +inline colvarvalue const & colvar::run_ave() const +{ + return runave; +} inline colvarvalue const & colvar::velocity() const { diff --git a/lib/colvars/colvar_UIestimator.h b/lib/colvars/colvar_UIestimator.h new file mode 100644 index 0000000000..36ed938119 --- /dev/null +++ b/lib/colvars/colvar_UIestimator.h @@ -0,0 +1,736 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#ifndef COLVAR_UIESTIMATOR_H +#define COLVAR_UIESTIMATOR_H + +#include +#include +#include +#include +#include + +#include + +// only for colvar module! +// when integrated into other code, just remove this line and "...cvm::backup_file(...)" +#include "colvarmodule.h" + +namespace UIestimator { + const int Y_SIZE = 21; // defines the range of extended CV with respect to a given CV + // For example, CV=10, width=1, Y_SIZE=21, then eCV=[0-20], having a size of 21 + const int HALF_Y_SIZE = 10; + const int EXTENDED_X_SIZE = HALF_Y_SIZE; + const double EPSILON = 0.000001; // for comparison of float numbers + + class n_matrix { // Stores the distribution matrix of n(x,y) + + public: + n_matrix() {} + n_matrix(const std::vector & lowerboundary, // lowerboundary of x + const std::vector & upperboundary, // upperboundary of + const std::vector & width, // width of x + const int y_size) { // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered + + int i; + + this->lowerboundary = lowerboundary; + this->upperboundary = upperboundary; + this->width = width; + this->dimension = lowerboundary.size(); + this->y_size = y_size; // keep in mind the internal (spare) matrix is stored in diagonal form + this->y_total_size = int(std::pow(double(y_size), double(dimension)) + EPSILON); + + // the range of the matrix is [lowerboundary, upperboundary] + x_total_size = 1; + for (i = 0; i < dimension; i++) { + x_size.push_back(int((upperboundary[i] - lowerboundary[i]) / width[i] + EPSILON)); + x_total_size *= x_size[i]; + } + + // initialize the internal matrix + matrix.reserve(x_total_size); + for (i = 0; i < x_total_size; i++) { + matrix.push_back(std::vector(y_total_size, 0)); + } + + temp.resize(dimension); + } + + int inline get_value(const std::vector & x, const std::vector & y) { + return matrix[convert_x(x)][convert_y(x, y)]; + } + + void inline set_value(const std::vector & x, const std::vector & y, const int value) { + matrix[convert_x(x)][convert_y(x,y)] = value; + } + + void inline increase_value(const std::vector & x, const std::vector & y, const int value) { + matrix[convert_x(x)][convert_y(x,y)] += value; + } + + private: + std::vector lowerboundary; + std::vector upperboundary; + std::vector width; + int dimension; + std::vector x_size; // the size of x in each dimension + int x_total_size; // the size of x of the internal matrix + int y_size; // the size of y in each dimension + int y_total_size; // the size of y of the internal matrix + + std::vector > matrix; // the internal matrix + + std::vector temp; // this vector is used in convert_x and convert_y to save computational resource + + int i, j; + + int convert_x(const std::vector & x) { // convert real x value to its interal index + for (i = 0; i < dimension; i++) { + temp[i] = int((x[i] - lowerboundary[i]) / width[i] + EPSILON); + } + + int index = 0; + for (i = 0; i < dimension; i++) { + if (i + 1 < dimension) { + int x_temp = 1; + for (j = i + 1; j < dimension; j++) + x_temp *= x_size[j]; + index += temp[i] * x_temp; + } + else + index += temp[i]; + } + return index; + } + + int convert_y(const std::vector & x, const std::vector & y) { // convert real y value to its interal index + + int i; + + for (i = 0; i < dimension; i++) { + temp[i] = round((round(y[i] / width[i] + EPSILON) - round(x[i] / width[i] + EPSILON)) + (y_size - 1) / 2 + EPSILON); + } + + int index = 0; + for (i = 0; i < dimension; i++) { + if (i + 1 < dimension) + index += temp[i] * int(std::pow(double(y_size), double(dimension - i - 1)) + EPSILON); + else + index += temp[i]; + } + return index; + } + + double round(double r) { + return (r > 0.0) ? floor(r + 0.5) : ceil(r - 0.5); + } + }; + + // vector, store the sum_x, sum_x_square, count_y + template + class n_vector { + + public: + n_vector() {} + n_vector(const std::vector & lowerboundary, // lowerboundary of x + const std::vector & upperboundary, // upperboundary of + const std::vector & width, // width of x + const int y_size, // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered + const T & default_value) { // the default value of T + + this->width = width; + this->dimension = lowerboundary.size(); + + x_total_size = 1; + for (int i = 0; i < dimension; i++) { + this->lowerboundary.push_back(lowerboundary[i] - (y_size - 1) / 2 * width[i] - EPSILON); + this->upperboundary.push_back(upperboundary[i] + (y_size - 1) / 2 * width[i] + EPSILON); + + x_size.push_back(int((this->upperboundary[i] - this->lowerboundary[i]) / this->width[i] + EPSILON)); + x_total_size *= x_size[i]; + } + + // initialize the internal vector + vector.resize(x_total_size, default_value); + + temp.resize(dimension); + } + + const T inline get_value(const std::vector & x) { + return vector[convert_x(x)]; + } + + void inline set_value(const std::vector & x, const T value) { + vector[convert_x(x)] = value; + } + + void inline increase_value(const std::vector & x, const T value) { + vector[convert_x(x)] += value; + } + private: + std::vector lowerboundary; + std::vector upperboundary; + std::vector width; + int dimension; + std::vector x_size; // the size of x in each dimension + int x_total_size; // the size of x of the internal matrix + + std::vector vector; // the internal vector + + std::vector temp; // this vector is used in convert_x and convert_y to save computational resource + + int convert_x(const std::vector & x) { // convert real x value to its interal index + + int i, j; + + for (i = 0; i < dimension; i++) { + temp[i] = int((x[i] - lowerboundary[i]) / width[i] + EPSILON); + } + + int index = 0; + for (i = 0; i < dimension; i++) { + if (i + 1 < dimension) { + int x_temp = 1; + for (j = i + 1; j < dimension; j++) + x_temp *= x_size[j]; + index += temp[i] * x_temp; + } + else + index += temp[i]; + } + return index; + } + }; + + class UIestimator { // the implemension of UI estimator + + public: + UIestimator() {} + + //called when (re)start an eabf simulation + UIestimator(const std::vector & lowerboundary, + const std::vector & upperboundary, + const std::vector & width, + const std::vector & krestr, // force constant in eABF + const std::string & output_filename, // the prefix of output files + const int output_freq, + const bool restart, // whether restart from a .count and a .grad file + const std::vector & input_filename, // the prefixes of input files + const double temperature) { + + // initialize variables + this->lowerboundary = lowerboundary; + this->upperboundary = upperboundary; + this->width = width; + this->krestr = krestr; + this->output_filename = output_filename; + this->output_freq = output_freq; + this->restart = restart; + this->input_filename = input_filename; + this->temperature = temperature; + + int i, j; + + dimension = lowerboundary.size(); + + for (i = 0; i < dimension; i++) { + sum_x.push_back(n_vector(lowerboundary, upperboundary, width, Y_SIZE, 0.0)); + sum_x_square.push_back(n_vector(lowerboundary, upperboundary, width, Y_SIZE, 0.0)); + + x_av.push_back(n_vector(lowerboundary, upperboundary, width, Y_SIZE, 0.0)); + sigma_square.push_back(n_vector(lowerboundary, upperboundary, width, Y_SIZE, 0.0)); + } + + count_y = n_vector(lowerboundary, upperboundary, width, Y_SIZE, 0); + distribution_x_y = n_matrix(lowerboundary, upperboundary, width, Y_SIZE); + + grad = n_vector >(lowerboundary, upperboundary, width, 1, std::vector(dimension, 0.0)); + count = n_vector(lowerboundary, upperboundary, width, 1, 0); + + written = false; + written_1D = false; + + if (dimension == 1) { + std::vector upperboundary_temp = upperboundary; + upperboundary_temp[0] = upperboundary[0] + width[0]; + oneD_pmf = n_vector(lowerboundary, upperboundary_temp, width, 1, 0.0); + } + + if (restart == true) { + input_grad = n_vector >(lowerboundary, upperboundary, width, 1, std::vector(dimension, 0.0)); + input_count = n_vector(lowerboundary, upperboundary, width, 1, 0); + + // initialize input_Grad and input_count + // the loop_flag is a n-dimensional vector, increae from lowerboundary to upperboundary when looping + std::vector loop_flag(dimension, 0); + for (i = 0; i < dimension; i++) { + loop_flag[i] = lowerboundary[i]; + } + + i = 0; + while (i >= 0) { + for (j = 0; j < dimension; j++) { + input_grad.set_value(loop_flag, std::vector(dimension,0)); + } + input_count.set_value(loop_flag, 0); + + // iterate over any dimensions + i = dimension - 1; + while (i >= 0) { + loop_flag[i] += width[i]; + if (loop_flag[i] > upperboundary[i] - width[i] + EPSILON) { + loop_flag[i] = lowerboundary[i]; + i--; + } + else + break; + } + } + read_inputfiles(input_filename); + } + } + + ~UIestimator() {} + + // called from MD engine every step + bool update(const int step, std::vector x, std::vector y) { + + int i; + + if (step % output_freq == 0) { + calc_pmf(); + write_files(); + //write_interal_data(); + } + + for (i = 0; i < dimension; i++) { + // for dihedral RC, it is possible that x = 179 and y = -179, should correct it + // may have problem, need to fix + if (x[i] > 150 && y[i] < -150) { + y[i] += 360; + } + if (x[i] < -150 && y[i] > 150) { + y[i] -= 360; + } + + if (x[i] < lowerboundary[i] - EXTENDED_X_SIZE * width[i] + EPSILON || x[i] > upperboundary[i] + EXTENDED_X_SIZE * width[i] - EPSILON \ + || y[i] - x[i] < -HALF_Y_SIZE * width[i] + EPSILON || y[i] - x[i] > HALF_Y_SIZE * width[i] - EPSILON \ + || y[i] - lowerboundary[i] < -HALF_Y_SIZE * width[i] + EPSILON || y[i] - upperboundary[i] > HALF_Y_SIZE * width[i] - EPSILON) + return false; + } + + for (i = 0; i < dimension; i++) { + sum_x[i].increase_value(y, x[i]); + sum_x_square[i].increase_value(y, x[i] * x[i]); + } + count_y.increase_value(y, 1); + + for (i = 0; i < dimension; i++) { + // adapt colvars precision + if (x[i] < lowerboundary[i] + EPSILON || x[i] > upperboundary[i] - EPSILON) + return false; + } + distribution_x_y.increase_value(x, y, 1); + + return true; + } + + // update the output_filename + void update_output_filename(const std::string& filename) { + output_filename = filename; + } + + private: + std::vector > sum_x; // the sum of x in each y bin + std::vector > sum_x_square; // the sum of x in each y bin + n_vector count_y; // the distribution of y + n_matrix distribution_x_y; // the distribution of pair + + int dimension; + + std::vector lowerboundary; + std::vector upperboundary; + std::vector width; + std::vector krestr; + std::string output_filename; + int output_freq; + bool restart; + std::vector input_filename; + double temperature; + + n_vector > grad; + n_vector count; + + n_vector oneD_pmf; + + n_vector > input_grad; + n_vector input_count; + + // used in double integration + std::vector > x_av; + std::vector > sigma_square; + + bool written; + bool written_1D; + + // calculate gradients from the internal variables + void calc_pmf() { + int norm; + int i, j, k; + + std::vector loop_flag(dimension, 0); + for (i = 0; i < dimension; i++) { + loop_flag[i] = lowerboundary[i] - HALF_Y_SIZE * width[i]; + } + + i = 0; + while (i >= 0) { + norm = count_y.get_value(loop_flag) > 0 ? count_y.get_value(loop_flag) : 1; + for (j = 0; j < dimension; j++) { + x_av[j].set_value(loop_flag, sum_x[j].get_value(loop_flag) / norm); + sigma_square[j].set_value(loop_flag, sum_x_square[j].get_value(loop_flag) / norm - x_av[j].get_value(loop_flag) * x_av[j].get_value(loop_flag)); + } + + // iterate over any dimensions + i = dimension - 1; + while (i >= 0) { + loop_flag[i] += width[i]; + if (loop_flag[i] > upperboundary[i] + HALF_Y_SIZE * width[i] - width[i] + EPSILON) { + loop_flag[i] = lowerboundary[i] - HALF_Y_SIZE * width[i]; + i--; + } + else + break; + } + } + + // double integration + std::vector av(dimension, 0); + std::vector diff_av(dimension, 0); + + std::vector loop_flag_x(dimension, 0); + std::vector loop_flag_y(dimension, 0); + for (i = 0; i < dimension; i++) { + loop_flag_x[i] = lowerboundary[i]; + loop_flag_y[i] = loop_flag_x[i] - HALF_Y_SIZE * width[i]; + } + + i = 0; + while (i >= 0) { + norm = 0; + for (k = 0; k < dimension; k++) { + av[k] = 0; + diff_av[k] = 0; + loop_flag_y[k] = loop_flag_x[k] - HALF_Y_SIZE * width[k]; + } + + int j = 0; + while (j >= 0) { + norm += distribution_x_y.get_value(loop_flag_x, loop_flag_y); + for (k = 0; k < dimension; k++) { + if (sigma_square[k].get_value(loop_flag_y) > EPSILON || sigma_square[k].get_value(loop_flag_y) < -EPSILON) + av[k] += distribution_x_y.get_value(loop_flag_x, loop_flag_y) * ( (loop_flag_x[k] + 0.5 * width[k]) - x_av[k].get_value(loop_flag_y)) / sigma_square[k].get_value(loop_flag_y); + + diff_av[k] += distribution_x_y.get_value(loop_flag_x, loop_flag_y) * (loop_flag_x[k] - loop_flag_y[k]); + } + + // iterate over any dimensions + j = dimension - 1; + while (j >= 0) { + loop_flag_y[j] += width[j]; + if (loop_flag_y[j] > loop_flag_x[j] + HALF_Y_SIZE * width[j] - width[j] + EPSILON) { + loop_flag_y[j] = loop_flag_x[j] - HALF_Y_SIZE * width[j]; + j--; + } + else + break; + } + } + + std::vector grad_temp(dimension, 0); + for (k = 0; k < dimension; k++) { + diff_av[k] /= (norm > 0 ? norm : 1); + av[k] = cvm::boltzmann() * temperature * av[k] / (norm > 0 ? norm : 1); + grad_temp[k] = av[k] - krestr[k] * diff_av[k]; + } + grad.set_value(loop_flag_x, grad_temp); + count.set_value(loop_flag_x, norm); + + // iterate over any dimensions + i = dimension - 1; + while (i >= 0) { + loop_flag_x[i] += width[i]; + if (loop_flag_x[i] > upperboundary[i] - width[i] + EPSILON) { + loop_flag_x[i] = lowerboundary[i]; + i--; + } + else + break; + } + } + } + + + // calculate 1D pmf + void calc_1D_pmf() + { + std::vector last_position(1, 0); + std::vector position(1, 0); + + double min = 0; + double dG = 0; + double i; + + oneD_pmf.set_value(lowerboundary, 0); + last_position = lowerboundary; + for (i = lowerboundary[0] + width[0]; i < upperboundary[0] + EPSILON; i += width[0]) { + position[0] = i + EPSILON; + if (restart == false || input_count.get_value(last_position) == 0) { + dG = oneD_pmf.get_value(last_position) + grad.get_value(last_position)[0] * width[0]; + } + else { + dG = oneD_pmf.get_value(last_position) + ((grad.get_value(last_position)[0] * count.get_value(last_position) + input_grad.get_value(last_position)[0] * input_count.get_value(last_position)) / (count.get_value(last_position) + input_count.get_value(last_position))) * width[0]; + } + if (dG < min) + min = dG; + oneD_pmf.set_value(position, dG); + last_position[0] = i + EPSILON; + } + + for (i = lowerboundary[0]; i < upperboundary[0] + EPSILON; i += width[0]) { + position[0] = i + EPSILON; + oneD_pmf.set_value(position, oneD_pmf.get_value(position) - min); + } + } + + // write 1D pmf + void write_1D_pmf() { + std::string pmf_filename = output_filename + ".UI.pmf"; + + // only for colvars module! + if (written_1D) cvm::backup_file(pmf_filename.c_str()); + + std::ostream* ofile_pmf = cvm::proxy->output_stream(pmf_filename.c_str()); + + std::vector position(1, 0); + for (double i = lowerboundary[0]; i < upperboundary[0] + EPSILON; i += width[0]) { + *ofile_pmf << i << " "; + position[0] = i + EPSILON; + *ofile_pmf << oneD_pmf.get_value(position) << std::endl; + } + cvm::proxy->close_output_stream(pmf_filename.c_str()); + + written_1D = true; + } + + // write heads of the output files + void writehead(std::ostream& os) const { + os << "# " << dimension << std::endl; + for (int i = 0; i < dimension; i++) { + os << "# " << lowerboundary[i] << " " << width[i] << " " << int((upperboundary[i] - lowerboundary[i]) / width[i] + EPSILON) << " " << 0 << std::endl; + } + os << std::endl; + } + + // write interal data, used for testing + void write_interal_data() { + std::string internal_filename = output_filename + ".UI.internal"; + + std::ostream* ofile_internal = cvm::proxy->output_stream(internal_filename.c_str()); + + std::vector loop_flag(dimension, 0); + for (int i = 0; i < dimension; i++) { + loop_flag[i] = lowerboundary[i]; + } + + int n = 0; + while (n >= 0) { + for (int j = 0; j < dimension; j++) { + *ofile_internal << loop_flag[j] + 0.5 * width[j] << " "; + } + + for (int k = 0; k < dimension; k++) { + *ofile_internal << grad.get_value(loop_flag)[k] << " "; + } + + std::vector ii(dimension,0); + for (double i = loop_flag[0] - 10; i < loop_flag[0] + 10 + EPSILON; i+= width[0]) { + for (double j = loop_flag[1] - 10; j< loop_flag[1] + 10 + EPSILON; j+=width[1]) { + ii[0] = i; + ii[1] = j; + *ofile_internal << i <<" "<= 0) { + loop_flag[n] += width[n]; + if (loop_flag[n] > upperboundary[n] - width[n] + EPSILON) { + loop_flag[n] = lowerboundary[n]; + n--; + } + else + break; + } + } + cvm::proxy->close_output_stream(internal_filename.c_str()); + } + + // write output files + void write_files() { + std::string grad_filename = output_filename + ".UI.grad"; + std::string hist_filename = output_filename + ".UI.hist.grad"; + std::string count_filename = output_filename + ".UI.count"; + + int i, j; +// + // only for colvars module! + if (written) cvm::backup_file(grad_filename.c_str()); + //if (written) cvm::backup_file(hist_filename.c_str()); + if (written) cvm::backup_file(count_filename.c_str()); + + std::ostream* ofile = cvm::proxy->output_stream(grad_filename.c_str()); + std::ostream* ofile_hist = cvm::proxy->output_stream(hist_filename.c_str(), std::ios::app); + std::ostream* ofile_count = cvm::proxy->output_stream(count_filename.c_str()); + + writehead(*ofile); + writehead(*ofile_hist); + writehead(*ofile_count); + + if (dimension == 1) { + calc_1D_pmf(); + write_1D_pmf(); + } + + std::vector loop_flag(dimension, 0); + for (i = 0; i < dimension; i++) { + loop_flag[i] = lowerboundary[i]; + } + + i = 0; + while (i >= 0) { + for (j = 0; j < dimension; j++) { + *ofile << loop_flag[j] + 0.5 * width[j] << " "; + *ofile_hist << loop_flag[j] + 0.5 * width[j] << " "; + *ofile_count << loop_flag[j] + 0.5 * width[j] << " "; + } + + if (restart == false) { + for (j = 0; j < dimension; j++) { + *ofile << grad.get_value(loop_flag)[j] << " "; + *ofile_hist << grad.get_value(loop_flag)[j] << " "; + } + *ofile << std::endl; + *ofile_hist << std::endl; + *ofile_count << count.get_value(loop_flag) << " " <= 0) { + loop_flag[i] += width[i]; + if (loop_flag[i] > upperboundary[i] - width[i] + EPSILON) { + loop_flag[i] = lowerboundary[i]; + i--; + *ofile << std::endl; + *ofile_hist << std::endl; + *ofile_count << std::endl; + } + else + break; + } + } + cvm::proxy->close_output_stream(grad_filename.c_str()); + cvm::proxy->close_output_stream(hist_filename.c_str()); + cvm::proxy->close_output_stream(count_filename.c_str()); + + written = true; + } + + // read input files + void read_inputfiles(const std::vector input_filename) + { + char sharp; + double nothing; + int dimension_temp; + int i, j, k, l, m; + + std::vector loop_bin_size(dimension, 0); + std::vector position_temp(dimension, 0); + std::vector grad_temp(dimension, 0); + int count_temp = 0; + for (i = 0; i < int(input_filename.size()); i++) { + int size = 1 , size_temp = 0; + + std::string count_filename = input_filename[i] + ".UI.count"; + std::string grad_filename = input_filename[i] + ".UI.grad"; + + std::ifstream count_file(count_filename.c_str(), std::ios::in); + std::ifstream grad_file(grad_filename.c_str(), std::ios::in); + + count_file >> sharp >> dimension_temp; + grad_file >> sharp >> dimension_temp; + + for (j = 0; j < dimension; j++) { + count_file >> sharp >> nothing >> nothing >> size_temp >> nothing; + grad_file >> sharp >> nothing >> nothing >> nothing >> nothing; + size *= size_temp; + } + + for (j = 0; j < size; j++) { + do { + for (k = 0; k < dimension; k++) { + count_file >> position_temp[k]; + grad_file >> nothing; + } + + for (l = 0; l < dimension; l++) { + grad_file >> grad_temp[l]; + } + count_file >> count_temp; + } + while (position_temp[i] < lowerboundary[i] - EPSILON || position_temp[i] > upperboundary[i] + EPSILON); + + if (count_temp == 0) { + continue; + } + + for (m = 0; m < dimension; m++) { + grad_temp[m] = (grad_temp[m] * count_temp + input_grad.get_value(position_temp)[m] * input_count.get_value(position_temp)) / (count_temp + input_count.get_value(position_temp)); + } + input_grad.set_value(position_temp, grad_temp); + input_count.increase_value(position_temp, count_temp); + } + + count_file.close(); + grad_file.close(); + } + } + }; +}; + +#endif diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index 9b4a922e3f..1be6f42e59 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -8,9 +8,11 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarparse.h" #include "colvaratoms.h" + cvm::atom::atom() { index = -1; @@ -817,6 +819,18 @@ int cvm::atom_group::create_sorted_ids(void) } +int cvm::atom_group::overlap(const atom_group &g1, const atom_group &g2){ + for (cvm::atom_const_iter ai1 = g1.begin(); ai1 != g1.end(); ai1++) { + for (cvm::atom_const_iter ai2 = g2.begin(); ai2 != g2.end(); ai2++) { + if (ai1->id == ai2->id) { + return (ai1->id + 1); // 1-based index to allow boolean usage + } + } + } + return 0; +} + + void cvm::atom_group::center_ref_pos() { ref_pos_cog = cvm::atom_pos(0.0, 0.0, 0.0); diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index dba2890abc..0dda6ab792 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -11,6 +11,7 @@ #define COLVARATOMS_H #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarparse.h" #include "colvardeps.h" @@ -206,9 +207,20 @@ public: static std::vector ag_features; /// \brief Implementation of the feature list accessor for atom group - virtual std::vector &features() { + virtual const std::vector &features() + { return ag_features; } + virtual std::vector &modify_features() + { + return ag_features; + } + static void delete_features() { + for (size_t i=0; i < ag_features.size(); i++) { + delete ag_features[i]; + } + ag_features.clear(); + } protected: @@ -275,6 +287,10 @@ public: /// Allocates and populates the sorted list of atom ids int create_sorted_ids(void); + /// Detect whether two groups share atoms + /// If yes, returns 1-based number of a common atom; else, returns 0 + static int overlap(const atom_group &g1, const atom_group &g2); + /// \brief When updating atomic coordinates, translate them to align with the /// center of mass of the reference coordinates bool b_center; diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index e437466be9..29620fbee8 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -8,8 +8,10 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarvalue.h" #include "colvarbias.h" +#include "colvargrid.h" colvarbias::colvarbias(char const *key) @@ -31,12 +33,14 @@ int colvarbias::init(std::string const &conf) { colvarparse::init(conf); + size_t i = 0; + if (name.size() == 0) { // first initialization cvm::log("Initializing a new \""+bias_type+"\" instance.\n"); - rank = cvm::num_biases_type(bias_type); + rank = cvm::main()->num_biases_type(bias_type); get_keyval(conf, "name", name, bias_type+cvm::to_str(rank)); { @@ -62,7 +66,7 @@ int colvarbias::init(std::string const &conf) INPUT_ERROR); return INPUT_ERROR; } - for (size_t i = 0; i < colvar_names.size(); i++) { + for (i = 0; i < colvar_names.size(); i++) { add_colvar(colvar_names[i]); } } @@ -148,6 +152,13 @@ int colvarbias::clear() } +int colvarbias::clear_state_data() +{ + // no mutable content to delete for base class + return COLVARS_OK; +} + + int colvarbias::add_colvar(std::string const &cv_name) { if (colvar *cv = cvm::colvar_by_name(cv_name)) { @@ -164,6 +175,8 @@ int colvarbias::add_colvar(std::string const &cv_name) colvar_forces.back().is_derivative(); // colvar constraints are not applied to the force colvar_forces.back().reset(); + previous_colvar_forces.push_back(colvar_forces.back()); + cv->biases.push_back(this); // add back-reference to this bias to colvar if (is_enabled(f_cvb_apply_force)) { @@ -204,7 +217,8 @@ int colvarbias::update() void colvarbias::communicate_forces() { - for (size_t i = 0; i < num_variables(); i++) { + size_t i = 0; + for (i = 0; i < num_variables(); i++) { if (cvm::debug()) { cvm::log("Communicating a force to colvar \""+ variables(i)->name+"\".\n"); @@ -216,6 +230,9 @@ void colvarbias::communicate_forces() // aware of this bias' time_step_factor variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]); } + for (i = 0; i < num_variables(); i++) { + previous_colvar_forces[i] = colvar_forces[i]; + } } @@ -384,10 +401,264 @@ std::ostream & colvarbias::write_traj(std::ostream &os) os << " "; if (b_output_energy) os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << bias_energy; return os; } + + +colvarbias_ti::colvarbias_ti(char const *key) + : colvarbias(key) +{ + provide(f_cvb_calc_ti_samples); + ti_avg_forces = NULL; + ti_count = NULL; +} + + +colvarbias_ti::~colvarbias_ti() +{ + colvarbias_ti::clear_state_data(); +} + + +int colvarbias_ti::clear_state_data() +{ + if (ti_avg_forces != NULL) { + delete ti_avg_forces; + ti_avg_forces = NULL; + } + if (ti_count != NULL) { + delete ti_count; + ti_count = NULL; + } + return COLVARS_OK; +} + + +int colvarbias_ti::init(std::string const &conf) +{ + int error_code = COLVARS_OK; + + get_keyval_feature(this, conf, "writeTISamples", + f_cvb_write_ti_samples, + is_enabled(f_cvb_write_ti_samples)); + + get_keyval_feature(this, conf, "writeTIPMF", + f_cvb_write_ti_pmf, + is_enabled(f_cvb_write_ti_pmf)); + + if ((num_variables() > 1) && is_enabled(f_cvb_write_ti_pmf)) { + return cvm::error("Error: only 1-dimensional PMFs can be written " + "on the fly.\n" + "Consider using writeTISamples instead and " + "post-processing the sampled free-energy gradients.\n", + COLVARS_NOT_IMPLEMENTED); + } else { + error_code |= init_grids(); + } + + if (is_enabled(f_cvb_write_ti_pmf)) { + enable(f_cvb_write_ti_samples); + } + + if (is_enabled(f_cvb_calc_ti_samples)) { + std::vector const time_biases = + cvm::main()->time_dependent_biases(); + if (time_biases.size() > 0) { + if ((time_biases.size() > 1) || (time_biases[0] != this->name)) { + for (size_t i = 0; i < num_variables(); i++) { + if (! variables(i)->is_enabled(f_cv_subtract_applied_force)) { + return cvm::error("Error: cannot collect TI samples while other " + "time-dependent biases are active and not all " + "variables have subtractAppliedForces on.\n", + INPUT_ERROR); + } + } + } + } + } + + return error_code; +} + + +int colvarbias_ti::init_grids() +{ + if (is_enabled(f_cvb_calc_ti_samples)) { + if (ti_avg_forces == NULL) { + ti_bin.resize(num_variables()); + ti_system_forces.resize(num_variables()); + for (size_t icv = 0; icv < num_variables(); icv++) { + ti_system_forces[icv].type(variables(icv)->value()); + ti_system_forces[icv].is_derivative(); + ti_system_forces[icv].reset(); + } + ti_avg_forces = new colvar_grid_gradient(colvars); + ti_count = new colvar_grid_count(colvars); + ti_avg_forces->samples = ti_count; + ti_count->has_parent_data = true; + } + } + + return COLVARS_OK; +} + + +int colvarbias_ti::update() +{ + return update_system_forces(NULL); +} + + +int colvarbias_ti::update_system_forces(std::vector const + *subtract_forces) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return COLVARS_OK; + } + + has_data = true; + + if (cvm::debug()) { + cvm::log("Updating system forces for bias "+this->name+"\n"); + } + + colvarproxy *proxy = cvm::main()->proxy; + + size_t i; + + if (proxy->total_forces_same_step()) { + for (i = 0; i < num_variables(); i++) { + ti_bin[i] = ti_avg_forces->current_bin_scalar(i); + } + } + + // Collect total colvar forces + if ((cvm::step_relative() > 0) || proxy->total_forces_same_step()) { + if (ti_avg_forces->index_ok(ti_bin)) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->is_enabled(f_cv_subtract_applied_force)) { + // this colvar is already subtracting all applied forces + ti_system_forces[i] = variables(i)->total_force(); + } else { + ti_system_forces[i] = variables(i)->total_force() - + ((subtract_forces != NULL) ? + (*subtract_forces)[i] : previous_colvar_forces[i]); + } + } + ti_avg_forces->acc_value(ti_bin, ti_system_forces); + } + } + + if (!proxy->total_forces_same_step()) { + // Set the index for use in the next iteration, when total forces come in + for (i = 0; i < num_variables(); i++) { + ti_bin[i] = ti_avg_forces->current_bin_scalar(i); + } + } + + return COLVARS_OK; +} + + +std::string const colvarbias_ti::get_state_params() const +{ + return std::string(""); +} + + +int colvarbias_ti::set_state_params(std::string const &state_conf) +{ + return COLVARS_OK; +} + + +std::ostream & colvarbias_ti::write_state_data(std::ostream &os) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return os; + } + os << "\nhistogram\n"; + ti_count->write_raw(os); + os << "\nsystem_forces\n"; + ti_avg_forces->write_raw(os); + return os; +} + + +std::istream & colvarbias_ti::read_state_data(std::istream &is) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return is; + } + if (cvm::debug()) { + cvm::log("Reading state data for the TI estimator.\n"); + } + if (! read_state_data_key(is, "histogram")) { + return is; + } + if (! ti_count->read_raw(is)) { + return is; + } + if (! read_state_data_key(is, "system_forces")) { + return is; + } + if (! ti_avg_forces->read_raw(is)) { + return is; + } + if (cvm::debug()) { + cvm::log("Done reading state data for the TI estimator.\n"); + } + return is; +} + + +int colvarbias_ti::write_output_files() +{ + if (!has_data) { + // nothing to write + return COLVARS_OK; + } + + std::string const ti_output_prefix = cvm::output_prefix()+"."+this->name; + + std::ostream *os = NULL; + + if (is_enabled(f_cvb_write_ti_samples)) { + std::string const ti_count_file_name(ti_output_prefix+".ti.count"); + os = cvm::proxy->output_stream(ti_count_file_name); + if (os) { + ti_count->write_multicol(*os); + cvm::proxy->close_output_stream(ti_count_file_name); + } + + std::string const ti_grad_file_name(ti_output_prefix+".ti.grad"); + os = cvm::proxy->output_stream(ti_grad_file_name); + if (os) { + ti_avg_forces->write_multicol(*os); + cvm::proxy->close_output_stream(ti_grad_file_name); + } + } + + if (is_enabled(f_cvb_write_ti_pmf)) { + std::string const pmf_file_name(ti_output_prefix+".ti.pmf"); + cvm::log("Writing TI PMF to file \""+pmf_file_name+"\".\n"); + os = cvm::proxy->output_stream(pmf_file_name); + if (os) { + // get the FE gradient + ti_avg_forces->multiply_constant(-1.0); + ti_avg_forces->write_1D_integral(*os); + ti_avg_forces->multiply_constant(-1.0); + cvm::proxy->close_output_stream(pmf_file_name); + } + } + + return COLVARS_OK; +} + + // Static members std::vector colvarbias::cvb_features; diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index 205e761cfc..083b9d7303 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -109,6 +109,9 @@ public: /// \brief Delete everything virtual int clear(); + /// \brief Delete only the allocatable data (save memory) + virtual int clear_state_data(); + /// Destructor virtual ~colvarbias(); @@ -175,10 +178,20 @@ public: static std::vector cvb_features; /// \brief Implementation of the feature list accessor for colvarbias - virtual std::vector &features() + virtual const std::vector &features() { return cvb_features; } + virtual std::vector &modify_features() + { + return cvb_features; + } + static void delete_features() { + for (size_t i=0; i < cvb_features.size(); i++) { + delete cvb_features[i]; + } + cvb_features.clear(); + } protected: @@ -190,6 +203,9 @@ protected: /// \brief Current forces from this bias to the variables std::vector colvar_forces; + /// \brief Forces last applied by this bias to the variables + std::vector previous_colvar_forces; + /// \brief Current energy of this bias (colvar_forces should be obtained by deriving this) cvm::real bias_energy; @@ -205,4 +221,48 @@ protected: }; + +class colvar_grid_gradient; +class colvar_grid_count; + +/// \brief Base class for unconstrained thermodynamic-integration FE estimator +class colvarbias_ti : public virtual colvarbias { +public: + + colvarbias_ti(char const *key); + virtual ~colvarbias_ti(); + + virtual int clear_state_data(); + + virtual int init(std::string const &conf); + virtual int init_grids(); + virtual int update(); + + /// Subtract applied forces (either last forces or argument) from the total + /// forces + virtual int update_system_forces(std::vector const + *subtract_forces); + + virtual std::string const get_state_params() const; + virtual int set_state_params(std::string const &state_conf); + virtual std::ostream & write_state_data(std::ostream &os); + virtual std::istream & read_state_data(std::istream &is); + virtual int write_output_files(); + +protected: + + /// \brief Forces exerted from the system to the associated variables + std::vector ti_system_forces; + + /// Averaged system forces + colvar_grid_gradient *ti_avg_forces; + + /// Histogram of sampled data + colvar_grid_count *ti_count; + + /// Because total forces may be from the last simulation step, + /// store the index of the variables then + std::vector ti_bin; +}; + #endif diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index a96fc21d64..b3b5b3eb16 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -8,24 +8,29 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_abf.h" colvarbias_abf::colvarbias_abf(char const *key) : colvarbias(key), + b_UI_estimator(false), + b_CZAR_estimator(false), system_force(NULL), gradients(NULL), + pmf(NULL), samples(NULL), z_gradients(NULL), z_samples(NULL), czar_gradients(NULL), + czar_pmf(NULL), last_gradients(NULL), - last_samples(NULL) + last_samples(NULL), + pabf_freq(0) { } - int colvarbias_abf::init(std::string const &conf) { colvarbias::init(conf); @@ -89,7 +94,7 @@ int colvarbias_abf::init(std::string const &conf) // ************* checking the associated colvars ******************* - if (colvars.size() == 0) { + if (num_variables() == 0) { cvm::error("Error: no collective variables specified for the ABF bias.\n"); return COLVARS_ERROR; } @@ -100,7 +105,8 @@ int colvarbias_abf::init(std::string const &conf) } bool b_extended = false; - for (size_t i = 0; i < colvars.size(); i++) { + size_t i; + for (i = 0; i < num_variables(); i++) { if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: ABF bias can only use scalar-type variables.\n"); @@ -130,10 +136,10 @@ int colvarbias_abf::init(std::string const &conf) } if (get_keyval(conf, "maxForce", max_force)) { - if (max_force.size() != colvars.size()) { + if (max_force.size() != num_variables()) { cvm::error("Error: Number of parameters to maxForce does not match number of colvars."); } - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { if (max_force[i] < 0.0) { cvm::error("Error: maxForce should be non-negative."); } @@ -143,9 +149,9 @@ int colvarbias_abf::init(std::string const &conf) cap_force = false; } - bin.assign(colvars.size(), 0); - force_bin.assign(colvars.size(), 0); - system_force = new cvm::real [colvars.size()]; + bin.assign(num_variables(), 0); + force_bin.assign(num_variables(), 0); + system_force = new cvm::real [num_variables()]; // Construct empty grids based on the colvars if (cvm::debug()) { @@ -157,13 +163,14 @@ int colvarbias_abf::init(std::string const &conf) gradients->samples = samples; samples->has_parent_data = true; - // Data for eABF z-based estimator - if (b_extended) { + // Data for eAB F z-based estimator + if ( b_extended ) { + get_keyval(conf, "CZARestimator", b_CZAR_estimator, true); // CZAR output files for stratified eABF get_keyval(conf, "writeCZARwindowFile", b_czar_window_file, false, colvarparse::parse_silent); - z_bin.assign(colvars.size(), 0); + z_bin.assign(num_variables(), 0); z_samples = new colvar_grid_count(colvars); z_samples->request_actual_value(); z_gradients = new colvar_grid_gradient(colvars); @@ -173,6 +180,27 @@ int colvarbias_abf::init(std::string const &conf) czar_gradients = new colvar_grid_gradient(colvars); } + // For now, we integrate on-the-fly iff the grid is < 3D + if ( num_variables() <= 3 ) { + pmf = new integrate_potential(colvars, gradients); + if ( b_CZAR_estimator ) { + czar_pmf = new integrate_potential(colvars, czar_gradients); + } + get_keyval(conf, "integrate", b_integrate, true); // Integrate for output + if ( num_variables() > 1 ) { + // Projected ABF + get_keyval(conf, "pABFintegrateFreq", pabf_freq, 0); + // Parameters for integrating initial (and final) gradient data + get_keyval(conf, "integrateInitSteps", integrate_initial_steps, 1e4); + get_keyval(conf, "integrateInitTol", integrate_initial_tol, 1e-6); + // for updating the integrated PMF on the fly + get_keyval(conf, "integrateSteps", integrate_steps, 100); + get_keyval(conf, "integrateTol", integrate_tol, 1e-4); + } + } else { + b_integrate = false; + } + // For shared ABF, we store a second set of grids. // This used to be only if "shared" was defined, // but now we allow calling share externally (e.g. from Tcl). @@ -185,10 +213,42 @@ int colvarbias_abf::init(std::string const &conf) // If custom grids are provided, read them if ( input_prefix.size() > 0 ) { read_gradients_samples(); + // Update divergence to account for input data + pmf->set_div(); + } + + // if extendedLangrangian is on, then call UI estimator + if (b_extended) { + get_keyval(conf, "UIestimator", b_UI_estimator, false); + + if (b_UI_estimator) { + std::vector UI_lowerboundary; + std::vector UI_upperboundary; + std::vector UI_width; + std::vector UI_krestr; + + bool UI_restart = (input_prefix.size() > 0); + + for (i = 0; i < num_variables(); i++) + { + UI_lowerboundary.push_back(colvars[i]->lower_boundary); + UI_upperboundary.push_back(colvars[i]->upper_boundary); + UI_width.push_back(colvars[i]->width); + UI_krestr.push_back(colvars[i]->force_constant()); + } + eabf_UI = UIestimator::UIestimator(UI_lowerboundary, + UI_upperboundary, + UI_width, + UI_krestr, // force constant in eABF + output_prefix, // the prefix of output files + cvm::restart_out_freq, + UI_restart, // whether restart from a .count and a .grad file + input_prefix, // the prefixes of input files + cvm::temperature()); + } } cvm::log("Finished ABF setup.\n"); - return COLVARS_OK; } @@ -205,6 +265,11 @@ colvarbias_abf::~colvarbias_abf() gradients = NULL; } + if (pmf) { + delete pmf; + pmf = NULL; + } + if (z_samples) { delete z_samples; z_samples = NULL; @@ -220,6 +285,11 @@ colvarbias_abf::~colvarbias_abf() czar_gradients = NULL; } + if (czar_pmf) { + delete czar_pmf; + czar_pmf = NULL; + } + // shared ABF // We used to only do this if "shared" was defined, // but now we can call shared externally @@ -245,40 +315,48 @@ colvarbias_abf::~colvarbias_abf() int colvarbias_abf::update() { + int iter; + if (cvm::debug()) cvm::log("Updating ABF bias " + this->name); - if (cvm::step_relative() == 0) { + size_t i; + for (i = 0; i < num_variables(); i++) { + bin[i] = samples->current_bin_scalar(i); + } + if (cvm::proxy->total_forces_same_step()) { + // e.g. in LAMMPS, total forces are current + force_bin = bin; + } - // At first timestep, do only: - // initialization stuff (file operations relying on n_abf_biases - // compute current value of colvars + if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) { - for (size_t i = 0; i < colvars.size(); i++) { - bin[i] = samples->current_bin_scalar(i); - } + if (update_bias) { +// if (b_adiabatic_reweighting) { +// // Update gradients non-locally based on conditional distribution of +// // fictitious variable TODO +// +// } else + if (samples->index_ok(force_bin)) { + // Only if requested and within bounds of the grid... - } else { - - for (size_t i = 0; i < colvars.size(); i++) { - bin[i] = samples->current_bin_scalar(i); - } - - if ( update_bias && samples->index_ok(force_bin) ) { - // Only if requested and within bounds of the grid... - - for (size_t i = 0; i < colvars.size(); i++) { - // get total forces (lagging by 1 timestep) from colvars - // and subtract previous ABF force if necessary - update_system_force(i); + for (i = 0; i < num_variables(); i++) { + // get total forces (lagging by 1 timestep) from colvars + // and subtract previous ABF force if necessary + update_system_force(i); + } + gradients->acc_force(force_bin, system_force); + if ( b_integrate ) { + pmf->update_div_neighbors(force_bin); + } } - gradients->acc_force(force_bin, system_force); } + if ( z_gradients && update_bias ) { - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { z_bin[i] = z_samples->current_bin_scalar(i); } if ( z_samples->index_ok(z_bin) ) { - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { // If we are outside the range of xi, the force has not been obtained above // the function is just an accessor, so cheap to call again anyway update_system_force(i); @@ -286,20 +364,31 @@ int colvarbias_abf::update() z_gradients->acc_force(z_bin, system_force); } } + + if ( b_integrate ) { + if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) { + cvm::real err; + iter = pmf->integrate(integrate_steps, integrate_tol, err); + pmf->set_zero_minimum(); // TODO: do this only when necessary + } + } } - // save bin for next timestep - force_bin = bin; + if (!cvm::proxy->total_forces_same_step()) { + // e.g. in NAMD, total forces will be available for next timestep + // hence we store the current colvar bin + force_bin = bin; + } // Reset biasing forces from previous timestep - for (size_t i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_forces[i].reset(); } // Compute and apply the new bias, if applicable if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) { - size_t count = samples->value(bin); + cvm::real count = samples->value(bin); cvm::real fact = 1.0; // Factor that ensures smooth introduction of the force @@ -308,21 +397,34 @@ int colvarbias_abf::update() (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); } - const cvm::real * grad = &(gradients->value(bin)); + std::vector grad(num_variables()); + if ( pabf_freq ) { + // In projected ABF, the force is the PMF gradient estimate + pmf->vector_gradient_finite_diff(bin, grad); + } else { + // Normal ABF + gradients->vector_value(bin, grad); + } + +// if ( b_adiabatic_reweighting) { +// // Average of force according to conditional distribution of fictitious variable +// // need freshly integrated PMF, gradient TODO +// } else if ( fact != 0.0 ) { - if ( (colvars.size() == 1) && colvars[0]->periodic_boundaries() ) { + if ( (num_variables() == 1) && colvars[0]->periodic_boundaries() ) { // Enforce a zero-mean bias on periodic, 1D coordinates // in other words: boundary condition is that the biasing potential is periodic - colvar_forces[0].real_value = fact * (grad[0] / cvm::real(count) - gradients->average()); + // This is enforced naturally if using integrated PMF + colvar_forces[0].real_value = fact * (grad[0] - gradients->average ()); } else { - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { // subtracting the mean force (opposite of the FE gradient) means adding the gradient - colvar_forces[i].real_value = fact * grad[i] / cvm::real(count); + colvar_forces[i].real_value = fact * grad[i]; } } if (cap_force) { - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { if ( colvar_forces[i].real_value * colvar_forces[i].real_value > max_force[i] * max_force[i] ) { colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]); } @@ -332,7 +434,7 @@ int colvarbias_abf::update() } // update the output prefix; TODO: move later to setup_output() function - if (cvm::num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) { + if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) { // This is the only bias computing PMFs output_prefix = cvm::output_prefix(); } else { @@ -364,6 +466,20 @@ int colvarbias_abf::update() cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+"."); } + // update UI estimator every step + if (b_UI_estimator) + { + std::vector x(num_variables(),0); + std::vector y(num_variables(),0); + for (size_t i = 0; i < num_variables(); i++) + { + x[i] = colvars[i]->actual_value(); + y[i] = colvars[i]->value(); + } + eabf_UI.update_output_filename(output_prefix); + eabf_UI.update(cvm::step_absolute(), x, y); + } + return COLVARS_OK; } @@ -455,32 +571,66 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(samples_out_name, mode); if (!samples_os) { cvm::error("Error opening ABF samples file " + samples_out_name + " for writing"); + return; } samples->write_multicol(*samples_os); cvm::proxy->close_output_stream(samples_out_name); + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string samples_dx_out_name = prefix + ".count.dx"; + std::ostream *samples_dx_os = cvm::proxy->output_stream(samples_dx_out_name, mode); + if (!samples_os) { + cvm::error("Error opening samples file " + samples_dx_out_name + " for writing"); + return; + } + samples->write_opendx(*samples_dx_os); + *samples_dx_os << std::endl; + cvm::proxy->close_output_stream(samples_dx_out_name); + } + std::ostream *gradients_os = cvm::proxy->output_stream(gradients_out_name, mode); if (!gradients_os) { cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing"); + return; } gradients->write_multicol(*gradients_os); cvm::proxy->close_output_stream(gradients_out_name); - if (colvars.size() == 1) { - // Do numerical integration and output a PMF + if (b_integrate) { + // Do numerical integration (to high precision) and output a PMF + cvm::real err; + pmf->integrate(integrate_initial_steps, integrate_initial_tol, err); + pmf->set_zero_minimum(); + std::string pmf_out_name = prefix + ".pmf"; std::ostream *pmf_os = cvm::proxy->output_stream(pmf_out_name, mode); if (!pmf_os) { cvm::error("Error opening pmf file " + pmf_out_name + " for writing"); + return; } - gradients->write_1D_integral(*pmf_os); + pmf->write_multicol(*pmf_os); + + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string pmf_dx_out_name = prefix + ".pmf.dx"; + std::ostream *pmf_dx_os = cvm::proxy->output_stream(pmf_dx_out_name, mode); + if (!pmf_dx_os) { + cvm::error("Error opening pmf file " + pmf_dx_out_name + " for writing"); + return; + } + pmf->write_opendx(*pmf_dx_os); + *pmf_dx_os << std::endl; + cvm::proxy->close_output_stream(pmf_dx_out_name); + } + *pmf_os << std::endl; cvm::proxy->close_output_stream(pmf_out_name); } - if (z_gradients) { - // Write eABF-related quantities + if (b_CZAR_estimator) { + // Write eABF CZAR-related quantities std::string z_samples_out_name = prefix + ".zcount"; @@ -488,6 +638,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(z_samples_out_name, mode); if (!z_samples_os) { cvm::error("Error opening eABF z-histogram file " + z_samples_out_name + " for writing"); + return; } z_samples->write_multicol(*z_samples_os); cvm::proxy->close_output_stream(z_samples_out_name); @@ -499,6 +650,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(z_gradients_out_name, mode); if (!z_gradients_os) { cvm::error("Error opening eABF z-gradient file " + z_gradients_out_name + " for writing"); + return; } z_gradients->write_multicol(*z_gradients_os); cvm::proxy->close_output_stream(z_gradients_out_name); @@ -509,8 +661,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { czar_gradients->set_value(ix, z_gradients->value_output(ix, n) - - cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n), - n); + - cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n), n); } } @@ -520,17 +671,39 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app cvm::proxy->output_stream(czar_gradients_out_name, mode); if (!czar_gradients_os) { cvm::error("Error opening CZAR gradient file " + czar_gradients_out_name + " for writing"); + return; } czar_gradients->write_multicol(*czar_gradients_os); cvm::proxy->close_output_stream(czar_gradients_out_name); - if (colvars.size() == 1) { - // Do numerical integration and output a PMF + if (b_integrate) { + // Do numerical integration (to high precision) and output a PMF + cvm::real err; + czar_pmf->set_div(); + czar_pmf->integrate(integrate_initial_steps, integrate_initial_tol, err); + czar_pmf->set_zero_minimum(); + std::string czar_pmf_out_name = prefix + ".czar.pmf"; - std::ostream *czar_pmf_os = - cvm::proxy->output_stream(czar_pmf_out_name, mode); - if (!czar_pmf_os) cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); - czar_gradients->write_1D_integral(*czar_pmf_os); + std::ostream *czar_pmf_os = cvm::proxy->output_stream(czar_pmf_out_name, mode); + if (!czar_pmf_os) { + cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing"); + return; + } + czar_pmf->write_multicol(*czar_pmf_os); + + // In dimension higher than 2, dx is easier to handle and visualize + if (num_variables() > 2) { + std::string czar_pmf_dx_out_name = prefix + ".czar.pmf.dx"; + std::ostream *czar_pmf_dx_os = cvm::proxy->output_stream(czar_pmf_dx_out_name, mode); + if (!czar_pmf_dx_os) { + cvm::error("Error opening CZAR pmf file " + czar_pmf_dx_out_name + " for writing"); + return; + } + czar_pmf->write_opendx(*czar_pmf_dx_os); + *czar_pmf_dx_os << std::endl; + cvm::proxy->close_output_stream(czar_pmf_dx_out_name); + } + *czar_pmf_os << std::endl; cvm::proxy->close_output_stream(czar_pmf_out_name); } @@ -588,7 +761,7 @@ void colvarbias_abf::read_gradients_samples() is.close(); } - if (z_gradients) { + if (b_CZAR_estimator) { // Read eABF z-averaged data for CZAR cvm::log("Reading z-histogram from " + z_samples_in_name + " and z-gradient from " + z_gradients_in_name); @@ -621,7 +794,7 @@ std::ostream & colvarbias_abf::write_state_data(std::ostream& os) os << "\ngradient\n"; gradients->write_raw(os, 8); - if (z_gradients) { + if (b_CZAR_estimator) { os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format os << "\nz_samples\n"; z_samples->write_raw(os, 8); @@ -654,8 +827,12 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) if (! gradients->read_raw(is)) { return is; } + if (b_integrate) { + // Update divergence to account for restart data + pmf->set_div(); + } - if (z_gradients) { + if (b_CZAR_estimator) { if (! read_state_data_key(is, "z_samples")) { return is; diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index 41a5475fa7..0260401292 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -17,6 +17,7 @@ #include "colvarbias.h" #include "colvargrid.h" +#include "colvar_UIestimator.h" typedef cvm::real* gradient_t; @@ -39,22 +40,44 @@ private: /// Base filename(s) for reading previous gradient data (replaces data from restart file) std::vector input_prefix; - bool update_bias; - bool hide_Jacobian; - size_t full_samples; - size_t min_samples; - /// frequency for updating output files - int output_freq; - /// Write combined files with a history of all output data? - bool b_history_files; - /// Write CZAR output file for stratified eABF (.zgrad) - bool b_czar_window_file; - size_t history_freq; + bool update_bias; + bool hide_Jacobian; + bool b_integrate; - /// Cap applied biasing force? + size_t full_samples; + size_t min_samples; + /// frequency for updating output files + int output_freq; + /// Write combined files with a history of all output data? + bool b_history_files; + /// Write CZAR output file for stratified eABF (.zgrad) + bool b_czar_window_file; + size_t history_freq; + /// Umbrella Integration estimator of free energy from eABF + UIestimator::UIestimator eabf_UI; + /// Run UI estimator? + bool b_UI_estimator; + /// Run CZAR estimator? + bool b_CZAR_estimator; + + /// Frequency for updating pABF PMF (if zero, pABF is not used) + int pabf_freq; + /// Max number of CG iterations for integrating PMF at startup and for file output + int integrate_initial_steps; + /// Tolerance for integrating PMF at startup and for file output + cvm::real integrate_initial_tol; + /// Max number of CG iterations for integrating PMF at on-the-fly pABF updates + int integrate_steps; + /// Tolerance for integrating PMF at on-the-fly pABF updates + cvm::real integrate_tol; + + /// Cap the biasing force to be applied? bool cap_force; std::vector max_force; + // Frequency for updating 2D gradients + int integrate_freq; + // Internal data and methods std::vector bin, force_bin, z_bin; @@ -64,12 +87,16 @@ private: colvar_grid_gradient *gradients; /// n-dim grid of number of samples colvar_grid_count *samples; + /// n-dim grid of pmf (dimension 1 to 3) + integrate_potential *pmf; /// n-dim grid: average force on "real" coordinate for eABF z-based estimator colvar_grid_gradient *z_gradients; /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator colvar_grid_count *z_samples; /// n-dim grid contining CZAR estimator of "real" free energy gradients colvar_grid_gradient *czar_gradients; + /// n-dim grid of CZAR pmf (dimension 1 to 3) + integrate_potential *czar_pmf; inline int update_system_force(size_t i) { @@ -89,9 +116,9 @@ private: } // shared ABF - bool shared_on; - size_t shared_freq; - int shared_last_step; + bool shared_on; + size_t shared_freq; + int shared_last_step; // Share between replicas -- may be called independently of update virtual int replica_share(); @@ -107,12 +134,12 @@ private: //// Give the count at a given bin index. virtual int bin_count(int bin_index); - /// Write human-readable FE gradients and sample count - void write_gradients_samples(const std::string &prefix, bool append = false); - void write_last_gradients_samples(const std::string &prefix, bool append = false); + /// Write human-readable FE gradients and sample count, and DX file in dim > 2 + void write_gradients_samples(const std::string &prefix, bool append = false); + void write_last_gradients_samples(const std::string &prefix, bool append = false); /// Read human-readable FE gradients and sample count (if not using restart) - void read_gradients_samples(); + void read_gradients_samples(); std::istream& read_state_data(std::istream&); std::ostream& write_state_data(std::ostream&); diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index 124a15c5da..187ecc363a 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -7,13 +7,11 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include -#include +#include #include "colvarmodule.h" -#include "colvarbias_alb.h" #include "colvarbias.h" +#include "colvarbias_alb.h" #ifdef _MSC_VER #if _MSC_VER <= 1700 @@ -45,22 +43,22 @@ int colvarbias_alb::init(std::string const &conf) size_t i; // get the initial restraint centers - colvar_centers.resize(colvars.size()); + colvar_centers.resize(num_variables()); - means.resize(colvars.size()); - ssd.resize(colvars.size()); //sum of squares of differences from mean + means.resize(num_variables()); + ssd.resize(num_variables()); //sum of squares of differences from mean //setup force vectors - max_coupling_range.resize(colvars.size()); - max_coupling_rate.resize(colvars.size()); - coupling_accum.resize(colvars.size()); - set_coupling.resize(colvars.size()); - current_coupling.resize(colvars.size()); - coupling_rate.resize(colvars.size()); + max_coupling_range.resize(num_variables()); + max_coupling_rate.resize(num_variables()); + coupling_accum.resize(num_variables()); + set_coupling.resize(num_variables()); + current_coupling.resize(num_variables()); + coupling_rate.resize(num_variables()); enable(f_cvb_apply_force); - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_centers[i].type(colvars[i]->value()); //zero moments means[i] = ssd[i] = 0; @@ -70,7 +68,7 @@ int colvarbias_alb::init(std::string const &conf) } if (get_keyval(conf, "centers", colvar_centers, colvar_centers)) { - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvar_centers[i].apply_constraints(); } } else { @@ -78,7 +76,7 @@ int colvarbias_alb::init(std::string const &conf) cvm::fatal_error("Error: must define the initial centers of adaptive linear bias .\n"); } - if (colvar_centers.size() != colvars.size()) + if (colvar_centers.size() != num_variables()) cvm::fatal_error("Error: number of centers does not match " "that of collective variables.\n"); @@ -100,17 +98,17 @@ int colvarbias_alb::init(std::string const &conf) //initial guess if (!get_keyval(conf, "forceConstant", set_coupling, set_coupling)) - for (i =0 ; i < colvars.size(); i++) + for (i =0 ; i < num_variables(); i++) set_coupling[i] = 0.; //how we're going to increase to that point - for (i = 0; i < colvars.size(); i++) + for (i = 0; i < num_variables(); i++) coupling_rate[i] = (set_coupling[i] - current_coupling[i]) / update_freq; if (!get_keyval(conf, "forceRange", max_coupling_range, max_coupling_range)) { //set to default - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { if (cvm::temperature() > 0) max_coupling_range[i] = 3 * cvm::temperature() * cvm::boltzmann(); else @@ -120,7 +118,7 @@ int colvarbias_alb::init(std::string const &conf) if (!get_keyval(conf, "rateMax", max_coupling_rate, max_coupling_rate)) { //set to default - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { max_coupling_rate[i] = max_coupling_range[i] / (10 * update_freq); } } @@ -151,7 +149,7 @@ int colvarbias_alb::update() // Force and energy calculation bool finished_equil_flag = 1; cvm::real delta; - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { colvar_forces[i] = -1.0 * restraint_force(restraint_convert_k(current_coupling[i], colvars[i]->width), colvars[i], colvar_centers[i]); @@ -168,7 +166,9 @@ int colvarbias_alb::update() } else { //check if we've reached the setpoint - if (coupling_rate[i] == 0 || pow(current_coupling[i] - set_coupling[i],2) < pow(coupling_rate[i],2)) { + cvm::real const coupling_diff = current_coupling[i] - set_coupling[i]; + if ((coupling_rate[i] == 0) || + ((coupling_diff*coupling_diff) < (coupling_rate[i]*coupling_rate[i]))) { finished_equil_flag &= 1; //we continue equilibrating as long as we haven't reached all the set points } else { @@ -209,7 +209,7 @@ int colvarbias_alb::update() cvm::real temp; //reset means and sum of squares of differences - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { temp = 2. * (means[i] / (static_cast (colvar_centers[i])) - 1) * ssd[i] / (update_calls - 1); @@ -222,7 +222,7 @@ int colvarbias_alb::update() ssd[i] = 0; //stochastic if we do that update or not - if (colvars.size() == 1 || rand() < RAND_MAX / ((int) colvars.size())) { + if (num_variables() == 1 || rand() < RAND_MAX / ((int) num_variables())) { coupling_accum[i] += step_size * step_size; current_coupling[i] = set_coupling[i]; set_coupling[i] += max_coupling_range[i] / sqrt(coupling_accum[i]) * step_size; @@ -284,37 +284,37 @@ std::string const colvarbias_alb::get_state_params() const std::ostringstream os; os << " setCoupling "; size_t i; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << set_coupling[i] << "\n"; } os << " currentCoupling "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << current_coupling[i] << "\n"; } os << " maxCouplingRange "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << max_coupling_range[i] << "\n"; } os << " couplingRate "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << coupling_rate[i] << "\n"; } os << " couplingAccum "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << coupling_accum[i] << "\n"; } os << " mean "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << means[i] << "\n"; } os << " ssd "; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << ssd[i] << "\n"; } @@ -350,7 +350,7 @@ std::ostream & colvarbias_alb::write_traj_label(std::ostream &os) } if (b_output_centers) - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { size_t const this_cv_width = (colvars[i]->value()).output_width(cvm::cv_width); os << " x0_" << cvm::wrap_string(colvars[i]->name, this_cv_width-3); @@ -378,7 +378,7 @@ std::ostream & colvarbias_alb::write_traj(std::ostream &os) if (b_output_centers) - for (size_t i = 0; i < colvars.size(); i++) { + for (size_t i = 0; i < num_variables(); i++) { os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << colvar_centers[i]; diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 0722e6384d..329b1d9dc0 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -8,10 +8,10 @@ // Colvars repository at GitHub. #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_histogram.h" -/// Histogram "bias" constructor colvarbias_histogram::colvarbias_histogram(char const *key) : colvarbias(key), @@ -44,7 +44,7 @@ int colvarbias_histogram::init(std::string const &conf) get_keyval(conf, "gatherVectorColvars", colvar_array, colvar_array); if (colvar_array) { - for (i = 0; i < colvars.size(); i++) { // should be all vector + for (i = 0; i < num_variables(); i++) { // should be all vector if (colvars[i]->value().type() != colvarvalue::type_vector) { cvm::error("Error: used gatherVectorColvars with non-vector colvar.\n", INPUT_ERROR); return INPUT_ERROR; @@ -63,7 +63,7 @@ int colvarbias_histogram::init(std::string const &conf) } } } else { - for (i = 0; i < colvars.size(); i++) { // should be all scalar + for (i = 0; i < num_variables(); i++) { // should be all scalar if (colvars[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Error: only scalar colvars are supported when gatherVectorColvars is off.\n", INPUT_ERROR); return INPUT_ERROR; @@ -77,7 +77,7 @@ int colvarbias_histogram::init(std::string const &conf) get_keyval(conf, "weights", weights, weights); } - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { colvars[i]->enable(f_cv_grid); } @@ -116,7 +116,7 @@ int colvarbias_histogram::update() } // assign a valid bin size - bin.assign(colvars.size(), 0); + bin.assign(num_variables(), 0); if (out_name.size() == 0) { // At the first timestep, we need to assign out_name since @@ -137,7 +137,7 @@ int colvarbias_histogram::update() if (colvar_array_size == 0) { // update indices for scalar values size_t i; - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { bin[i] = grid->current_bin_scalar(i); } @@ -148,7 +148,7 @@ int colvarbias_histogram::update() // update indices for vector/array values size_t iv, i; for (iv = 0; iv < colvar_array_size; iv++) { - for (i = 0; i < colvars.size(); i++) { + for (i = 0; i < num_variables(); i++) { bin[i] = grid->current_bin_scalar(i, iv); } diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 66806fc9fc..f3ae3631a0 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -27,13 +27,14 @@ #define PATHSEP "/" #endif - +#include "colvarmodule.h" +#include "colvarproxy.h" #include "colvar.h" #include "colvarbias_meta.h" colvarbias_meta::colvarbias_meta(char const *key) - : colvarbias(key) + : colvarbias(key), colvarbias_ti(key) { new_hills_begin = hills.end(); hills_traj_os = NULL; @@ -44,6 +45,7 @@ colvarbias_meta::colvarbias_meta(char const *key) int colvarbias_meta::init(std::string const &conf) { colvarbias::init(conf); + colvarbias_ti::init(conf); enable(f_cvb_calc_pmf); @@ -104,7 +106,7 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "dumpFreeEnergyFile", dump_fes, true, colvarparse::parse_silent); if (get_keyval(conf, "saveFreeEnergyFile", dump_fes_save, false, colvarparse::parse_silent)) { cvm::log("Option \"saveFreeEnergyFile\" is deprecated, " - "please use \"keepFreeEnergyFile\" instead."); + "please use \"keepFreeEnergyFiles\" instead."); } get_keyval(conf, "keepFreeEnergyFiles", dump_fes_save, dump_fes_save); @@ -230,15 +232,7 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) colvarbias_meta::~colvarbias_meta() { - if (hills_energy) { - delete hills_energy; - hills_energy = NULL; - } - - if (hills_energy_gradients) { - delete hills_energy_gradients; - hills_energy_gradients = NULL; - } + colvarbias_meta::clear_state_data(); if (replica_hills_os) { cvm::proxy->close_output_stream(replica_hills_file); @@ -250,13 +244,31 @@ colvarbias_meta::~colvarbias_meta() hills_traj_os = NULL; } - if(target_dist) { + if (target_dist) { delete target_dist; target_dist = NULL; } } +int colvarbias_meta::clear_state_data() +{ + if (hills_energy) { + delete hills_energy; + hills_energy = NULL; + } + + if (hills_energy_gradients) { + delete hills_energy_gradients; + hills_energy_gradients = NULL; + } + + hills.clear(); + hills_off_grid.clear(); + + return COLVARS_OK; +} + // ********************************************************************** // Hill management member functions @@ -336,6 +348,9 @@ int colvarbias_meta::update() // update base class error_code |= colvarbias::update(); + // update the TI estimator (if defined) + error_code |= colvarbias_ti::update(); + // update grid definition, if needed error_code |= update_grid_params(); // add new biasing energy/forces @@ -1000,6 +1015,10 @@ void colvarbias_meta::update_replicas_registry() (replicas.back())->hills_energy = new colvar_grid_scalar(colvars); (replicas.back())->hills_energy_gradients = new colvar_grid_gradient(colvars); } + if (is_enabled(f_cvb_calc_ti_samples)) { + (replicas.back())->enable(f_cvb_calc_ti_samples); + (replicas.back())->colvarbias_ti::init_grids(); + } } } } else { @@ -1374,6 +1393,8 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) } } + colvarbias_ti::read_state_data(is); + if (cvm::debug()) cvm::log("colvarbias_meta::read_restart() done\n"); @@ -1474,7 +1495,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) int colvarbias_meta::setup_output() { output_prefix = cvm::output_prefix(); - if (cvm::num_biases_feature(colvardeps::f_cvb_calc_pmf) > 1) { + if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) > 1) { // if this is not the only free energy integrator, append // this bias's name, to distinguish it from the output of the other // biases producing a .pmf file @@ -1631,6 +1652,7 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os) } } + colvarbias_ti::write_state_data(os); return os; } @@ -1651,6 +1673,7 @@ int colvarbias_meta::write_state_to_replicas() int colvarbias_meta::write_output_files() { + colvarbias_ti::write_output_files(); if (dump_fes) { write_pmf(); } diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index 249f7342bc..78b2d35d41 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -19,7 +19,10 @@ #include "colvargrid.h" /// Metadynamics bias (implementation of \link colvarbias \endlink) -class colvarbias_meta : public colvarbias { +class colvarbias_meta + : public virtual colvarbias, + public virtual colvarbias_ti +{ public: @@ -35,10 +38,13 @@ public: Communication comm; colvarbias_meta(char const *key); + virtual ~colvarbias_meta(); + virtual int init(std::string const &conf); virtual int init_well_tempered_params(std::string const &conf); virtual int init_ebmeta_params(std::string const &conf); - virtual ~colvarbias_meta(); + + virtual int clear_state_data(); virtual int update(); virtual int update_grid_params(); diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index bb6d6164e5..4ed1a95f94 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -7,14 +7,17 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" +#include "colvarproxy.h" #include "colvarvalue.h" #include "colvarbias_restraint.h" colvarbias_restraint::colvarbias_restraint(char const *key) - : colvarbias(key) + : colvarbias(key), colvarbias_ti(key) { } @@ -24,6 +27,8 @@ int colvarbias_restraint::init(std::string const &conf) colvarbias::init(conf); enable(f_cvb_apply_force); + colvarbias_ti::init(conf); + if (cvm::debug()) cvm::log("Initializing a new restraint bias.\n"); @@ -86,7 +91,7 @@ std::ostream & colvarbias_restraint::write_traj(std::ostream &os) colvarbias_restraint_centers::colvarbias_restraint_centers(char const *key) - : colvarbias(key), colvarbias_restraint(key) + : colvarbias(key), colvarbias_ti(key), colvarbias_restraint(key) { } @@ -99,12 +104,9 @@ int colvarbias_restraint_centers::init(std::string const &conf) if (null_centers) { // try to initialize the restraint centers for the first time colvar_centers.resize(num_variables()); - colvar_centers_raw.resize(num_variables()); for (i = 0; i < num_variables(); i++) { colvar_centers[i].type(variables(i)->value()); colvar_centers[i].reset(); - colvar_centers_raw[i].type(variables(i)->value()); - colvar_centers_raw[i].reset(); } } @@ -113,7 +115,6 @@ int colvarbias_restraint_centers::init(std::string const &conf) if (cvm::debug()) { cvm::log("colvarbias_restraint: parsing initial centers, i = "+cvm::to_str(i)+".\n"); } - colvar_centers_raw[i] = colvar_centers[i]; colvar_centers[i].apply_constraints(); } null_centers = false; @@ -141,8 +142,6 @@ int colvarbias_restraint_centers::change_configuration(std::string const &conf) for (size_t i = 0; i < num_variables(); i++) { colvar_centers[i].type(variables(i)->value()); colvar_centers[i].apply_constraints(); - colvar_centers_raw[i].type(variables(i)->value()); - colvar_centers_raw[i] = colvar_centers[i]; } } return COLVARS_OK; @@ -151,16 +150,17 @@ int colvarbias_restraint_centers::change_configuration(std::string const &conf) colvarbias_restraint_k::colvarbias_restraint_k(char const *key) - : colvarbias(key), colvarbias_restraint(key) + : colvarbias(key), colvarbias_ti(key), colvarbias_restraint(key) { force_k = -1.0; + check_positive_k = true; } int colvarbias_restraint_k::init(std::string const &conf) { get_keyval(conf, "forceConstant", force_k, (force_k > 0.0 ? force_k : 1.0)); - if (force_k < 0.0) { + if (check_positive_k && (force_k < 0.0)) { cvm::error("Error: undefined or invalid force constant.\n", INPUT_ERROR); return INPUT_ERROR; } @@ -181,6 +181,7 @@ colvarbias_restraint_moving::colvarbias_restraint_moving(char const *key) target_nstages = 0; target_nsteps = 0; stage = 0; + acc_work = 0.0; b_chg_centers = false; b_chg_force_k = false; } @@ -207,6 +208,14 @@ int colvarbias_restraint_moving::init(std::string const &conf) cvm::error("Error: targetNumStages and lambdaSchedule are incompatible.\n", INPUT_ERROR); return cvm::get_error(); } + + get_keyval_feature(this, conf, "outputAccumulatedWork", + f_cvb_output_acc_work, + is_enabled(f_cvb_output_acc_work)); + if (is_enabled(f_cvb_output_acc_work) && (target_nstages > 0)) { + return cvm::error("Error: outputAccumulatedWork and targetNumStages " + "are incompatible.\n", INPUT_ERROR); + } } return COLVARS_OK; @@ -232,7 +241,6 @@ int colvarbias_restraint_moving::set_state_params(std::string const &conf) { if (b_chg_centers || b_chg_force_k) { if (target_nstages) { - // cvm::log ("Reading current stage from the restart.\n"); if (!get_keyval(conf, "stage", stage)) cvm::error("Error: current stage is missing from the restart.\n"); } @@ -244,14 +252,13 @@ int colvarbias_restraint_moving::set_state_params(std::string const &conf) colvarbias_restraint_centers_moving::colvarbias_restraint_centers_moving(char const *key) : colvarbias(key), + colvarbias_ti(key), colvarbias_restraint(key), colvarbias_restraint_centers(key), colvarbias_restraint_moving(key) { b_chg_centers = false; b_output_centers = false; - b_output_acc_work = false; - acc_work = 0.0; } @@ -265,103 +272,132 @@ int colvarbias_restraint_centers_moving::init(std::string const &conf) size_t i; if (get_keyval(conf, "targetCenters", target_centers, colvar_centers)) { - if (colvar_centers.size() != num_variables()) { + if (target_centers.size() != num_variables()) { cvm::error("Error: number of target centers does not match " - "that of collective variables.\n"); + "that of collective variables.\n", INPUT_ERROR); } b_chg_centers = true; for (i = 0; i < target_centers.size(); i++) { target_centers[i].apply_constraints(); + centers_incr.push_back(colvar_centers[i]); + centers_incr[i].reset(); } } if (b_chg_centers) { - // parse moving restraint options + // parse moving schedule options colvarbias_restraint_moving::init(conf); + if (initial_centers.size() == 0) { + // One-time init + initial_centers = colvar_centers; + } + // Call to check that the definition is correct + for (i = 0; i < num_variables(); i++) { + colvarvalue const midpoint = + colvarvalue::interpolate(initial_centers[i], + target_centers[i], + 0.5); + } + } else { target_centers.clear(); - return COLVARS_OK; } + // Output restraint centers even when they do not change; some NAMD REUS + // scripts expect this behavior get_keyval(conf, "outputCenters", b_output_centers, b_output_centers); - get_keyval(conf, "outputAccumulatedWork", b_output_acc_work, b_output_acc_work); return COLVARS_OK; } +int colvarbias_restraint_centers_moving::update_centers(cvm::real lambda) +{ + if (cvm::debug()) { + cvm::log("Updating centers for the restraint bias \""+ + this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); + } + size_t i; + for (i = 0; i < num_variables(); i++) { + colvarvalue const c_new = colvarvalue::interpolate(initial_centers[i], + target_centers[i], + lambda); + centers_incr[i] = 0.5 * c_new.dist2_grad(colvar_centers[i]); + colvar_centers[i] = c_new; + variables(i)->wrap(colvar_centers[i]); + } + if (cvm::debug()) { + cvm::log("New centers for the restraint bias \""+ + this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); + } + return cvm::get_error(); +} + + int colvarbias_restraint_centers_moving::update() { if (b_chg_centers) { - if (cvm::debug()) { - cvm::log("Updating centers for the restraint bias \""+ - this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); - } - - if (!centers_incr.size()) { - // if this is the first calculation, calculate the advancement - // at each simulation step (or stage, if applicable) - // (take current stage into account: it can be non-zero - // if we are restarting a staged calculation) - centers_incr.resize(num_variables()); - for (size_t i = 0; i < num_variables(); i++) { - centers_incr[i].type(variables(i)->value()); - centers_incr[i] = (target_centers[i] - colvar_centers_raw[i]) / - cvm::real( target_nstages ? (target_nstages - stage) : - (target_nsteps - cvm::step_absolute())); - } - if (cvm::debug()) { - cvm::log("Center increment for the restraint bias \""+ - this->name+"\": "+cvm::to_str(centers_incr)+" at stage "+cvm::to_str(stage)+ ".\n"); - } - } - if (target_nstages) { - if ((cvm::step_relative() > 0) - && (cvm::step_absolute() % target_nsteps) == 0 - && stage < target_nstages) { - - for (size_t i = 0; i < num_variables(); i++) { - colvar_centers_raw[i] += centers_incr[i]; - colvar_centers[i] = colvar_centers_raw[i]; - variables(i)->wrap(colvar_centers[i]); - colvar_centers[i].apply_constraints(); + // Staged update + if (stage <= target_nstages) { + if ((cvm::step_relative() > 0) && + ((cvm::step_absolute() % target_nsteps) == 1)) { + cvm::real const lambda = + cvm::real(stage)/cvm::real(target_nstages); + update_centers(lambda); + stage++; + cvm::log("Moving restraint \"" + this->name + + "\" stage " + cvm::to_str(stage) + + " : setting centers to " + cvm::to_str(colvar_centers) + + " at step " + cvm::to_str(cvm::step_absolute())); + } else { + for (size_t i = 0; i < num_variables(); i++) { + centers_incr[i].reset(); + } } - stage++; - cvm::log("Moving restraint \"" + this->name + - "\" stage " + cvm::to_str(stage) + - " : setting centers to " + cvm::to_str(colvar_centers) + - " at step " + cvm::to_str(cvm::step_absolute())); } - } else if ((cvm::step_relative() > 0) && (cvm::step_absolute() <= target_nsteps)) { - // move the restraint centers in the direction of the targets - // (slow growth) + } else { + // Continuous update + if (cvm::step_absolute() <= target_nsteps) { + cvm::real const lambda = + cvm::real(cvm::step_absolute())/cvm::real(target_nsteps); + update_centers(lambda); + } else { + for (size_t i = 0; i < num_variables(); i++) { + centers_incr[i].reset(); + } + } + } + + if (cvm::step_relative() == 0) { for (size_t i = 0; i < num_variables(); i++) { - colvar_centers_raw[i] += centers_incr[i]; - colvar_centers[i] = colvar_centers_raw[i]; - variables(i)->wrap(colvar_centers[i]); - colvar_centers[i].apply_constraints(); + // finite differences are undefined when restarting + centers_incr[i].reset(); } } if (cvm::debug()) { - cvm::log("New centers for the restraint bias \""+ - this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); + cvm::log("Center increment for the restraint bias \""+ + this->name+"\": "+cvm::to_str(centers_incr)+ + " at stage "+cvm::to_str(stage)+ ".\n"); } } - return COLVARS_OK; + return cvm::get_error(); } int colvarbias_restraint_centers_moving::update_acc_work() { - if (b_output_acc_work) { - if ((cvm::step_relative() > 0) || (cvm::step_absolute() == 0)) { - for (size_t i = 0; i < num_variables(); i++) { - // project forces on the calculated increments at this step - acc_work += colvar_forces[i] * centers_incr[i]; + if (b_chg_centers) { + if (is_enabled(f_cvb_output_acc_work)) { + if ((cvm::step_relative() > 0) && + (cvm::step_absolute() <= target_nsteps)) { + for (size_t i = 0; i < num_variables(); i++) { + // project forces on the calculated increments at this step + acc_work += colvar_forces[i] * centers_incr[i]; + } } } } @@ -383,22 +419,15 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const << colvar_centers[i]; } os << "\n"; - os << "centers_raw "; - for (i = 0; i < num_variables(); i++) { - os << " " - << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << colvar_centers_raw[i]; - } - os << "\n"; - if (b_output_acc_work) { + if (is_enabled(f_cvb_output_acc_work)) { os << "accumulatedWork " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << acc_work << "\n"; } } - return colvarbias_restraint_moving::get_state_params() + os.str(); + return os.str(); } @@ -410,9 +439,7 @@ int colvarbias_restraint_centers_moving::set_state_params(std::string const &con // cvm::log ("Reading the updated restraint centers from the restart.\n"); if (!get_keyval(conf, "centers", colvar_centers)) cvm::error("Error: restraint centers are missing from the restart.\n"); - if (!get_keyval(conf, "centers_raw", colvar_centers_raw)) - cvm::error("Error: \"raw\" restraint centers are missing from the restart.\n"); - if (b_output_acc_work) { + if (is_enabled(f_cvb_output_acc_work)) { if (!get_keyval(conf, "accumulatedWork", acc_work)) cvm::error("Error: accumulatedWork is missing from the restart.\n"); } @@ -432,7 +459,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj_label(std::ostrea } } - if (b_output_acc_work) { + if (b_chg_centers && is_enabled(f_cvb_output_acc_work)) { os << " W_" << cvm::wrap_string(this->name, cvm::en_width-2); } @@ -451,7 +478,7 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj(std::ostream &os) } } - if (b_output_acc_work) { + if (b_chg_centers && is_enabled(f_cvb_output_acc_work)) { os << " " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << acc_work; @@ -464,16 +491,18 @@ std::ostream & colvarbias_restraint_centers_moving::write_traj(std::ostream &os) colvarbias_restraint_k_moving::colvarbias_restraint_k_moving(char const *key) : colvarbias(key), + colvarbias_ti(key), colvarbias_restraint(key), colvarbias_restraint_k(key), colvarbias_restraint_moving(key) { b_chg_force_k = false; target_equil_steps = 0; - target_force_k = 0.0; - starting_force_k = 0.0; + target_force_k = -1.0; + starting_force_k = -1.0; force_k_exp = 1.0; restraint_FE = 0.0; + force_k_incr = 0.0; } @@ -551,14 +580,13 @@ int colvarbias_restraint_k_moving::update() if (target_equil_steps == 0 || cvm::step_absolute() % target_nsteps >= target_equil_steps) { // Start averaging after equilibration period, if requested - // Square distance normalized by square colvar width - cvm::real dist_sq = 0.0; + // Derivative of energy with respect to force_k + cvm::real dU_dk = 0.0; for (size_t i = 0; i < num_variables(); i++) { - dist_sq += d_restraint_potential_dk(i); + dU_dk += d_restraint_potential_dk(i); } - - restraint_FE += 0.5 * force_k_exp * std::pow(lambda, force_k_exp - 1.0) - * (target_force_k - starting_force_k) * dist_sq; + restraint_FE += force_k_exp * std::pow(lambda, force_k_exp - 1.0) + * (target_force_k - starting_force_k) * dU_dk; } // Finish current stage... @@ -589,10 +617,13 @@ int colvarbias_restraint_k_moving::update() } else if (cvm::step_absolute() <= target_nsteps) { + // update force constant (slow growth) lambda = cvm::real(cvm::step_absolute()) / cvm::real(target_nsteps); + cvm::real const force_k_old = force_k; force_k = starting_force_k + (target_force_k - starting_force_k) * std::pow(lambda, force_k_exp); + force_k_incr = force_k - force_k_old; } } @@ -600,6 +631,23 @@ int colvarbias_restraint_k_moving::update() } +int colvarbias_restraint_k_moving::update_acc_work() +{ + if (b_chg_force_k) { + if (is_enabled(f_cvb_output_acc_work)) { + if (cvm::step_relative() > 0) { + cvm::real dU_dk = 0.0; + for (size_t i = 0; i < num_variables(); i++) { + dU_dk += d_restraint_potential_dk(i); + } + acc_work += dU_dk * force_k_incr; + } + } + } + return COLVARS_OK; +} + + std::string const colvarbias_restraint_k_moving::get_state_params() const { std::ostringstream os; @@ -608,8 +656,14 @@ std::string const colvarbias_restraint_k_moving::get_state_params() const os << "forceConstant " << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << force_k << "\n"; + + if (is_enabled(f_cvb_output_acc_work)) { + os << "accumulatedWork " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << acc_work << "\n"; + } } - return colvarbias_restraint_moving::get_state_params() + os.str(); + return os.str(); } @@ -621,6 +675,10 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf) // cvm::log ("Reading the updated force constant from the restart.\n"); if (!get_keyval(conf, "forceConstant", force_k, force_k)) cvm::error("Error: force constant is missing from the restart.\n"); + if (is_enabled(f_cvb_output_acc_work)) { + if (!get_keyval(conf, "accumulatedWork", acc_work)) + cvm::error("Error: accumulatedWork is missing from the restart.\n"); + } } return COLVARS_OK; @@ -629,12 +687,21 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf) std::ostream & colvarbias_restraint_k_moving::write_traj_label(std::ostream &os) { + if (b_chg_force_k && is_enabled(f_cvb_output_acc_work)) { + os << " W_" + << cvm::wrap_string(this->name, cvm::en_width-2); + } return os; } std::ostream & colvarbias_restraint_k_moving::write_traj(std::ostream &os) { + if (b_chg_force_k && is_enabled(f_cvb_output_acc_work)) { + os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << acc_work; + } return os; } @@ -701,6 +768,7 @@ std::ostream & colvarbias_restraint::write_state(std::ostream &os) colvarbias_restraint_harmonic::colvarbias_restraint_harmonic(char const *key) : colvarbias(key), + colvarbias_ti(key), colvarbias_restraint(key), colvarbias_restraint_centers(key), colvarbias_restraint_moving(key), @@ -732,17 +800,23 @@ int colvarbias_restraint_harmonic::init(std::string const &conf) int colvarbias_restraint_harmonic::update() { + int error_code = COLVARS_OK; + + // update the TI estimator (if defined) + error_code |= colvarbias_ti::update(); + // update parameters (centers or force constant) - colvarbias_restraint_centers_moving::update(); - colvarbias_restraint_k_moving::update(); + error_code |= colvarbias_restraint_centers_moving::update(); + error_code |= colvarbias_restraint_k_moving::update(); // update restraint energy and forces - colvarbias_restraint::update(); + error_code |= colvarbias_restraint::update(); // update accumulated work using the current forces - colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); - return COLVARS_OK; + return error_code; } @@ -770,6 +844,7 @@ cvm::real colvarbias_restraint_harmonic::d_restraint_potential_dk(size_t i) cons std::string const colvarbias_restraint_harmonic::get_state_params() const { return colvarbias_restraint::get_state_params() + + colvarbias_restraint_moving::get_state_params() + colvarbias_restraint_centers_moving::get_state_params() + colvarbias_restraint_k_moving::get_state_params(); } @@ -779,12 +854,25 @@ int colvarbias_restraint_harmonic::set_state_params(std::string const &conf) { int error_code = COLVARS_OK; error_code |= colvarbias_restraint::set_state_params(conf); + error_code |= colvarbias_restraint_moving::set_state_params(conf); error_code |= colvarbias_restraint_centers_moving::set_state_params(conf); error_code |= colvarbias_restraint_k_moving::set_state_params(conf); return error_code; } +std::ostream & colvarbias_restraint_harmonic::write_state_data(std::ostream &os) +{ + return colvarbias_ti::write_state_data(os); +} + + +std::istream & colvarbias_restraint_harmonic::read_state_data(std::istream &is) +{ + return colvarbias_ti::read_state_data(is); +} + + std::ostream & colvarbias_restraint_harmonic::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -832,13 +920,14 @@ cvm::real colvarbias_restraint_harmonic::energy_difference(std::string const &co colvarbias_restraint_harmonic_walls::colvarbias_restraint_harmonic_walls(char const *key) : colvarbias(key), + colvarbias_ti(key), colvarbias_restraint(key), colvarbias_restraint_k(key), colvarbias_restraint_moving(key), colvarbias_restraint_k_moving(key) { - lower_wall_k = 0.0; - upper_wall_k = 0.0; + lower_wall_k = -1.0; + upper_wall_k = -1.0; } @@ -848,26 +937,6 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) colvarbias_restraint_moving::init(conf); colvarbias_restraint_k_moving::init(conf); - get_keyval(conf, "lowerWallConstant", lower_wall_k, - (lower_wall_k > 0.0) ? lower_wall_k : force_k); - get_keyval(conf, "upperWallConstant", upper_wall_k, - (upper_wall_k > 0.0) ? upper_wall_k : force_k); - - if (lower_wall_k * upper_wall_k > 0.0) { - for (size_t i = 0; i < num_variables(); i++) { - if (variables(i)->width != 1.0) - cvm::log("The lower and upper wall force constants for colvar \""+ - variables(i)->name+ - "\" will be rescaled to "+ - cvm::to_str(lower_wall_k / - (variables(i)->width * variables(i)->width))+ - " and "+ - cvm::to_str(upper_wall_k / - (variables(i)->width * variables(i)->width))+ - " according to the specified width.\n"); - } - } - enable(f_cvb_scalar_variables); size_t i; @@ -903,16 +972,23 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) } if ((lower_walls.size() == 0) && (upper_walls.size() == 0)) { - cvm::error("Error: no walls provided.\n", INPUT_ERROR); - return INPUT_ERROR; + return cvm::error("Error: no walls provided.\n", INPUT_ERROR); + } + + if (lower_walls.size() > 0) { + get_keyval(conf, "lowerWallConstant", lower_wall_k, + (lower_wall_k > 0.0) ? lower_wall_k : force_k); + } + if (upper_walls.size() > 0) { + get_keyval(conf, "upperWallConstant", upper_wall_k, + (upper_wall_k > 0.0) ? upper_wall_k : force_k); } if ((lower_walls.size() == 0) || (upper_walls.size() == 0)) { for (i = 0; i < num_variables(); i++) { if (variables(i)->is_enabled(f_cv_periodic)) { - cvm::error("Error: at least one variable is periodic, " - "both walls must be provided.\n", INPUT_ERROR); - return INPUT_ERROR; + return cvm::error("Error: at least one variable is periodic, " + "both walls must be provided.\n", INPUT_ERROR); } } } @@ -933,19 +1009,49 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) INPUT_ERROR); return INPUT_ERROR; } - force_k = lower_wall_k * upper_wall_k; - // transform the two constants to relative values + force_k = std::sqrt(lower_wall_k * upper_wall_k); + // transform the two constants to relative values using gemetric mean as ref + // to preserve force_k if provided as single parameter // (allow changing both via force_k) lower_wall_k /= force_k; upper_wall_k /= force_k; + } else { + // If only one wall is defined, need to rescale as well + if (lower_walls.size() > 0) { + force_k = lower_wall_k; + lower_wall_k = 1.0; + } + if (upper_walls.size() > 0) { + force_k = upper_wall_k; + upper_wall_k = 1.0; + } } - for (i = 0; i < num_variables(); i++) { - if (variables(i)->width != 1.0) - cvm::log("The force constant for colvar \""+variables(i)->name+ - "\" will be rescaled to "+ - cvm::to_str(force_k / (variables(i)->width * variables(i)->width))+ - " according to the specified width.\n"); + // Initialize starting value of the force constant (in case it's changing) + starting_force_k = force_k; + + if (lower_walls.size() > 0) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->width != 1.0) + cvm::log("The lower wall force constant for colvar \""+ + variables(i)->name+ + "\" will be rescaled to "+ + cvm::to_str(lower_wall_k * force_k / + (variables(i)->width * variables(i)->width))+ + " according to the specified width.\n"); + } + } + + if (upper_walls.size() > 0) { + for (i = 0; i < num_variables(); i++) { + if (variables(i)->width != 1.0) + cvm::log("The upper wall force constant for colvar \""+ + variables(i)->name+ + "\" will be rescaled to "+ + cvm::to_str(upper_wall_k * force_k / + (variables(i)->width * variables(i)->width))+ + " according to the specified width.\n"); + } } return COLVARS_OK; @@ -954,11 +1060,17 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf) int colvarbias_restraint_harmonic_walls::update() { - colvarbias_restraint_k_moving::update(); + int error_code = COLVARS_OK; - colvarbias_restraint::update(); + error_code |= colvarbias_ti::update(); - return COLVARS_OK; + error_code |= colvarbias_restraint_k_moving::update(); + + error_code |= colvarbias_restraint::update(); + + error_code |= colvarbias_restraint_k_moving::update_acc_work(); + + return error_code; } @@ -1037,6 +1149,7 @@ cvm::real colvarbias_restraint_harmonic_walls::d_restraint_potential_dk(size_t i std::string const colvarbias_restraint_harmonic_walls::get_state_params() const { return colvarbias_restraint::get_state_params() + + colvarbias_restraint_moving::get_state_params() + colvarbias_restraint_k_moving::get_state_params(); } @@ -1045,11 +1158,24 @@ int colvarbias_restraint_harmonic_walls::set_state_params(std::string const &con { int error_code = COLVARS_OK; error_code |= colvarbias_restraint::set_state_params(conf); + error_code |= colvarbias_restraint_moving::set_state_params(conf); error_code |= colvarbias_restraint_k_moving::set_state_params(conf); return error_code; } +std::ostream & colvarbias_restraint_harmonic_walls::write_state_data(std::ostream &os) +{ + return colvarbias_ti::write_state_data(os); +} + + +std::istream & colvarbias_restraint_harmonic_walls::read_state_data(std::istream &is) +{ + return colvarbias_ti::read_state_data(is); +} + + std::ostream & colvarbias_restraint_harmonic_walls::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1069,6 +1195,7 @@ std::ostream & colvarbias_restraint_harmonic_walls::write_traj(std::ostream &os) colvarbias_restraint_linear::colvarbias_restraint_linear(char const *key) : colvarbias(key), + colvarbias_ti(key), colvarbias_restraint(key), colvarbias_restraint_centers(key), colvarbias_restraint_moving(key), @@ -1076,6 +1203,7 @@ colvarbias_restraint_linear::colvarbias_restraint_linear(char const *key) colvarbias_restraint_centers_moving(key), colvarbias_restraint_k_moving(key) { + check_positive_k = false; } @@ -1105,17 +1233,23 @@ int colvarbias_restraint_linear::init(std::string const &conf) int colvarbias_restraint_linear::update() { + int error_code = COLVARS_OK; + + // update the TI estimator (if defined) + error_code |= colvarbias_ti::update(); + // update parameters (centers or force constant) - colvarbias_restraint_centers_moving::update(); - colvarbias_restraint_k_moving::update(); + error_code |= colvarbias_restraint_centers_moving::update(); + error_code |= colvarbias_restraint_k_moving::update(); // update restraint energy and forces - colvarbias_restraint::update(); + error_code |= colvarbias_restraint::update(); // update accumulated work using the current forces - colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_centers_moving::update_acc_work(); + error_code |= colvarbias_restraint_k_moving::update_acc_work(); - return COLVARS_OK; + return error_code; } @@ -1164,6 +1298,7 @@ cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const std::string const colvarbias_restraint_linear::get_state_params() const { return colvarbias_restraint::get_state_params() + + colvarbias_restraint_moving::get_state_params() + colvarbias_restraint_centers_moving::get_state_params() + colvarbias_restraint_k_moving::get_state_params(); } @@ -1173,12 +1308,25 @@ int colvarbias_restraint_linear::set_state_params(std::string const &conf) { int error_code = COLVARS_OK; error_code |= colvarbias_restraint::set_state_params(conf); + error_code |= colvarbias_restraint_moving::set_state_params(conf); error_code |= colvarbias_restraint_centers_moving::set_state_params(conf); error_code |= colvarbias_restraint_k_moving::set_state_params(conf); return error_code; } +std::ostream & colvarbias_restraint_linear::write_state_data(std::ostream &os) +{ + return colvarbias_ti::write_state_data(os); +} + + +std::istream & colvarbias_restraint_linear::read_state_data(std::istream &is) +{ + return colvarbias_ti::read_state_data(is); +} + + std::ostream & colvarbias_restraint_linear::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index 98b967abdb..3ee999c262 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -16,7 +16,8 @@ /// see derived classes for specific types /// (implementation of \link colvarbias \endlink) class colvarbias_restraint - : public virtual colvarbias + : public virtual colvarbias, + public virtual colvarbias_ti { public: @@ -74,9 +75,6 @@ protected: /// \brief Restraint centers std::vector colvar_centers; - - /// \brief Restraint centers outside the domain of the colvars (no wrapping or constraints applied) - std::vector colvar_centers_raw; }; @@ -91,14 +89,18 @@ public: virtual int change_configuration(std::string const &conf); protected: + /// \brief Restraint force constant cvm::real force_k; + + /// \brief Whether the force constant should be positive + bool check_positive_k; }; /// Options to change the restraint configuration over time (shared between centers and k moving) class colvarbias_restraint_moving - : public virtual colvarparse { + : public virtual colvarparse, public virtual colvardeps { public: colvarbias_restraint_moving(char const *key); @@ -131,6 +133,9 @@ protected: /// \brief Number of steps required to reach the target force constant /// or restraint centers long target_nsteps; + + /// \brief Accumulated work (computed when outputAccumulatedWork == true) + cvm::real acc_work; }; @@ -156,19 +161,18 @@ protected: /// \brief New restraint centers std::vector target_centers; - /// \brief Amplitude of the restraint centers' increment at each step - /// (or stage) towards the new values (calculated from target_nsteps) + /// \brief Initial value of the restraint centers + std::vector initial_centers; + + /// \brief Increment of the restraint centers at each step std::vector centers_incr; + /// \brief Update the centers by interpolating between initial and target + virtual int update_centers(cvm::real lambda); + /// Whether to write the current restraint centers to the trajectory file bool b_output_centers; - /// Whether to write the current accumulated work to the trajectory file - bool b_output_acc_work; - - /// \brief Accumulated work - cvm::real acc_work; - /// Update the accumulated work int update_acc_work(); }; @@ -208,6 +212,12 @@ protected: /// \brief Equilibration steps for restraint FE calculation through TI cvm::real target_equil_steps; + + /// \brief Increment of the force constant at each step + cvm::real force_k_incr; + + /// Update the accumulated work + int update_acc_work(); }; @@ -223,6 +233,8 @@ public: virtual int update(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); + virtual std::ostream & write_state_data(std::ostream &os); + virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); virtual int change_configuration(std::string const &conf); @@ -249,6 +261,8 @@ public: virtual void communicate_forces(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); + virtual std::ostream & write_state_data(std::ostream &os); + virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -289,6 +303,8 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); + virtual std::ostream & write_state_data(std::ostream &os); + virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 2c865a166b..52078a3a30 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -20,52 +20,48 @@ // simple_scalar_dist_functions (derived_class) -#include -#include - - #include "colvarmodule.h" #include "colvar.h" #include "colvaratoms.h" -/// \brief Colvar component (base class); most implementations of -/// \link cvc \endlink utilize one or more \link -/// colvarmodule::atom \endlink or \link colvarmodule::atom_group -/// \endlink objects to access atoms. +/// \brief Colvar component (base class for collective variables) /// /// A \link cvc \endlink object (or an object of a -/// cvc-derived class) specifies how to calculate a collective -/// variable, its gradients and other related physical quantities -/// which do not depend only on the numeric value (the \link colvar -/// \endlink class already serves this purpose). +/// cvc-derived class) implements the calculation of a collective +/// variable, its gradients and any other related physical quantities +/// that depend on microscopic degrees of freedom. /// -/// No restriction is set to what kind of calculation a \link -/// cvc \endlink object performs (usually calculate an -/// analytical function of atomic coordinates). The only constraint -/// is that the value calculated is implemented as a \link colvarvalue -/// \endlink object. This serves to provide a unique way to calculate -/// scalar and non-scalar collective variables, and specify if and how -/// they can be combined together by the parent \link colvar \endlink -/// object. +/// No restriction is set to what kind of calculation a \link cvc \endlink +/// object performs (usually an analytical function of atomic coordinates). +/// The only constraints are that: \par +/// +/// - The value is calculated by the \link calc_value() \endlink +/// method, and is an object of \link colvarvalue \endlink class. This +/// provides a transparent way to treat scalar and non-scalar variables +/// alike, and allows an automatic selection of the applicable algorithms. +/// +/// - The object provides an implementation \link apply_force() \endlink to +/// apply forces to atoms. Typically, one or more \link cvm::atom_group +/// \endlink objects are used, but this is not a requirement for as long as +/// the \link cvc \endlink object communicates with the simulation program. /// /// If you wish to implement a new collective variable component, you /// should write your own class by inheriting directly from \link -/// cvc \endlink, or one of its derived classes (for instance, -/// \link distance \endlink is frequently used, because it provides +/// colvar::cvc \endlink, or one of its derived classes (for instance, +/// \link colvar::distance \endlink is frequently used, because it provides /// useful data and function members for any colvar based on two -/// atom groups). The steps are: \par -/// 1. add the name of this class under colvar.h \par -/// 2. add a call to the parser in colvar.C, within the function colvar::colvar() \par -/// 3. declare the class in colvarcomp.h \par -/// 4. implement the class in one of the files colvarcomp_*.C +/// atom groups). +/// +/// The steps are: \par +/// 1. Declare the new class as a derivative of \link colvar::cvc \endlink +/// in the file \link colvarcomp.h \endlink +/// 2. Implement the new class in a file named colvarcomp_.cpp +/// 3. Declare the name of the new class inside the \link colvar \endlink class +/// in \link colvar.h \endlink (see "list of available components") +/// 4. Add a call for the new class in colvar::init_components() +//// (file: colvar.cpp) /// -/// -/// The cvm::atom and cvm::atom_group classes are available to -/// transparently communicate with the simulation program. However, -/// they are not strictly needed, as long as all the degrees of -/// freedom associated to the cvc are properly evolved by a simple -/// call to e.g. apply_force(). class colvar::cvc : public colvarparse, public colvardeps @@ -132,9 +128,20 @@ public: static std::vector cvc_features; /// \brief Implementation of the feature list accessor for colvar - virtual std::vector &features() { + virtual const std::vector &features() + { return cvc_features; } + virtual std::vector &modify_features() + { + return cvc_features; + } + static void delete_features() { + for (size_t i=0; i < cvc_features.size(); i++) { + delete cvc_features[i]; + } + cvc_features.clear(); + } /// \brief Obtain data needed for the calculation for the backend virtual void read_data(); @@ -144,7 +151,7 @@ public: /// \brief Calculate the atomic gradients, to be reused later in /// order to apply forces - virtual void calc_gradients() = 0; + virtual void calc_gradients() {} /// \brief Calculate the atomic fit gradients void calc_fit_gradients(); diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 369d489e27..c34dc77215 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -18,6 +18,7 @@ + template cvm::real colvar::coordnum::switching_function(cvm::real const &r0, int const &en, @@ -32,8 +33,8 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { @@ -62,8 +63,8 @@ cvm::real colvar::coordnum::switching_function(cvm::rvector const &r0_vec, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { @@ -87,6 +88,12 @@ colvar::coordnum::coordnum(std::string const &conf) group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); + if (int atom_number = cvm::atom_group::overlap(*group1, *group2)) { + cvm::error("Error: group1 and group2 share a common atom (number: " + + cvm::to_str(atom_number) + ")\n"); + return; + } + if (group1->b_dummy) { cvm::error("Error: only group2 is allowed to be a dummy atom\n"); return; @@ -111,11 +118,17 @@ colvar::coordnum::coordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, int(6) ); - get_keyval(conf, "expDenom", ed, int(12)); + get_keyval(conf, "expNumer", en, 6); + get_keyval(conf, "expDenom", ed, 12); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n", INPUT_ERROR); + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -250,8 +263,13 @@ colvar::h_bond::h_bond(std::string const &conf) get_keyval(conf, "expDenom", ed, 8); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n"); - return; + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (cvm::debug()) @@ -318,12 +336,18 @@ colvar::selfcoordnum::selfcoordnum(std::string const &conf) group1 = parse_group(conf, "group1"); get_keyval(conf, "cutoff", r0, cvm::real(4.0 * cvm::unit_angstrom())); - get_keyval(conf, "expNumer", en, int(6) ); - get_keyval(conf, "expDenom", ed, int(12)); + get_keyval(conf, "expNumer", en, 6); + get_keyval(conf, "expDenom", ed, 12); + if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n"); - return; + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -401,12 +425,17 @@ colvar::groupcoordnum::groupcoordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, int(6) ); - get_keyval(conf, "expDenom", ed, int(12)); + get_keyval(conf, "expNumer", en, 6); + get_keyval(conf, "expDenom", ed, 12); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponents provided, can only use even ones.\n"); - return; + cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + INPUT_ERROR); + } + + if ( (en <= 0) || (ed <= 0) ) { + cvm::error("Error: negative exponent(s) provided.\n", + INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -438,8 +467,8 @@ cvm::real colvar::groupcoordnum::switching_function(cvm::real const &r0, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { @@ -471,8 +500,8 @@ cvm::real colvar::groupcoordnum::switching_function(cvm::rvector const &r0_vec, int const en2 = en/2; int const ed2 = ed/2; - cvm::real const xn = std::pow(l2, en2); - cvm::real const xd = std::pow(l2, ed2); + cvm::real const xn = cvm::integer_power(l2, en2); + cvm::real const xd = cvm::integer_power(l2, ed2); cvm::real const func = (1.0-xn)/(1.0-xd); if (calculate_gradients) { diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index 18d154515a..9911f4c87e 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -581,6 +581,12 @@ colvar::distance_inv::distance_inv(std::string const &conf) } } + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Warning: debugGradients will not give correct results " + "for distanceInv, because its value and gradients are computed " + "simultaneously.\n"); + } + x.type(colvarvalue::type_scalar); } @@ -601,11 +607,9 @@ void colvar::distance_inv::calc_value() for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { cvm::rvector const dv = ai2->pos - ai1->pos; cvm::real const d2 = dv.norm2(); - cvm::real dinv = 1.0; - for (int ne = 0; ne < exponent/2; ne++) - dinv *= 1.0/d2; + cvm::real const dinv = cvm::integer_power(d2, -1*(exponent/2)); x.real_value += dinv; - cvm::rvector const dsumddv = -(cvm::real(exponent)) * dinv/d2 * dv; + cvm::rvector const dsumddv = -1.0*(exponent/2) * dinv/d2 * 2.0 * dv; ai1->grad += -1.0 * dsumddv; ai2->grad += dsumddv; } @@ -615,11 +619,9 @@ void colvar::distance_inv::calc_value() for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { cvm::rvector const dv = cvm::position_distance(ai1->pos, ai2->pos); cvm::real const d2 = dv.norm2(); - cvm::real dinv = 1.0; - for (int ne = 0; ne < exponent/2; ne++) - dinv *= 1.0/d2; + cvm::real const dinv = cvm::integer_power(d2, -1*(exponent/2)); x.real_value += dinv; - cvm::rvector const dsumddv = -(cvm::real(exponent)) * dinv/d2 * dv; + cvm::rvector const dsumddv = -1.0*(exponent/2) * dinv/d2 * 2.0 * dv; ai1->grad += -1.0 * dsumddv; ai2->grad += dsumddv; } @@ -627,13 +629,11 @@ void colvar::distance_inv::calc_value() } x.real_value *= 1.0 / cvm::real(group1->size() * group2->size()); - x.real_value = std::pow(x.real_value, -1.0/(cvm::real(exponent))); -} + x.real_value = std::pow(x.real_value, -1.0/cvm::real(exponent)); - -void colvar::distance_inv::calc_gradients() -{ - cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) * std::pow(x.real_value, exponent+1) / cvm::real(group1->size() * group2->size()); + cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) * + cvm::integer_power(x.real_value, exponent+1) / + cvm::real(group1->size() * group2->size()); for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { ai1->grad *= dxdsum; } @@ -643,6 +643,11 @@ void colvar::distance_inv::calc_gradients() } +void colvar::distance_inv::calc_gradients() +{ +} + + void colvar::distance_inv::apply_force(colvarvalue const &force) { if (!group1->noforce) @@ -1066,8 +1071,9 @@ void colvar::rmsd::calc_force_invgrads() void colvar::rmsd::calc_Jacobian_derivative() { // divergence of the rotated coordinates (including only derivatives of the rotation matrix) - cvm::real divergence = 0.0; + cvm::real rotation_term = 0.0; + // The rotation term only applies is coordinates are rotated if (atoms->b_rotate) { // gradient of the rotation matrix @@ -1104,7 +1110,7 @@ void colvar::rmsd::calc_Jacobian_derivative() for (size_t alpha = 0; alpha < 3; alpha++) { for (size_t beta = 0; beta < 3; beta++) { - divergence += grad_rot_mat[beta][alpha][alpha] * y[beta]; + rotation_term += grad_rot_mat[beta][alpha][alpha] * y[beta]; // Note: equation was derived for inverse rotation (see colvars paper) // so here the matrix is transposed // (eq would give divergence += grad_rot_mat[alpha][beta][alpha] * y[beta];) @@ -1112,7 +1118,13 @@ void colvar::rmsd::calc_Jacobian_derivative() } } } - jd.real_value = x.real_value > 0.0 ? (3.0 * atoms->size() - 4.0 - divergence) / x.real_value : 0.0; + + // The translation term only applies is coordinates are centered + cvm::real translation_term = atoms->b_center ? 3.0 : 0.0; + + jd.real_value = x.real_value > 0.0 ? + (3.0 * atoms->size() - 1.0 - translation_term - rotation_term) / x.real_value : + 0.0; } diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index b8fc96cfad..91e47f13d9 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -150,8 +150,8 @@ void colvar::alpha_angles::calc_value() (theta[i])->calc_value(); cvm::real const t = ((theta[i])->value().real_value-theta_ref)/theta_tol; - cvm::real const f = ( (1.0 - std::pow(t, (int) 2)) / - (1.0 - std::pow(t, (int) 4)) ); + cvm::real const f = ( (1.0 - (t*t)) / + (1.0 - (t*t*t*t)) ); x.real_value += theta_norm * f; @@ -202,12 +202,12 @@ void colvar::alpha_angles::apply_force(colvarvalue const &force) for (size_t i = 0; i < theta.size(); i++) { cvm::real const t = ((theta[i])->value().real_value-theta_ref)/theta_tol; - cvm::real const f = ( (1.0 - std::pow(t, (int) 2)) / - (1.0 - std::pow(t, (int) 4)) ); + cvm::real const f = ( (1.0 - (t*t)) / + (1.0 - (t*t*t*t)) ); cvm::real const dfdt = - 1.0/(1.0 - std::pow(t, (int) 4)) * - ( (-2.0 * t) + (-1.0*f)*(-4.0 * std::pow(t, (int) 3)) ); + 1.0/(1.0 - (t*t*t*t)) * + ( (-2.0 * t) + (-1.0*f)*(-4.0 * (t*t*t)) ); (theta[i])->apply_force(theta_norm * dfdt * (1.0/theta_tol) * diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 5402836f53..a058ad55c2 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -8,10 +8,16 @@ // Colvars repository at GitHub. +#include "colvarmodule.h" +#include "colvarproxy.h" #include "colvardeps.h" + colvardeps::colvardeps() - : time_step_factor (1) {} +{ + time_step_factor = 1; +} + colvardeps::~colvardeps() { size_t i; @@ -374,8 +380,8 @@ int colvardeps::decr_ref_count(int feature_id) { } void colvardeps::init_feature(int feature_id, const char *description, feature_type type) { - features()[feature_id]->description = description; - features()[feature_id]->type = type; + modify_features()[feature_id]->description = description; + modify_features()[feature_id]->type = type; } // Shorthand macros for describing dependencies @@ -401,7 +407,7 @@ void colvardeps::init_cvb_requires() { int i; if (features().size() == 0) { for (i = 0; i < f_cvb_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_cvb_active, "active", f_type_dynamic); @@ -413,15 +419,30 @@ void colvardeps::init_cvb_requires() { init_feature(f_cvb_apply_force, "apply force", f_type_user); f_req_children(f_cvb_apply_force, f_cv_gradient); - init_feature(f_cvb_get_total_force, "obtain total force"); + init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic); f_req_children(f_cvb_get_total_force, f_cv_total_force); + init_feature(f_cvb_output_acc_work, "output accumulated work", f_type_user); + f_req_self(f_cvb_output_acc_work, f_cvb_apply_force); + init_feature(f_cvb_history_dependent, "history-dependent", f_type_static); + init_feature(f_cvb_time_dependent, "time-dependent", f_type_static); + init_feature(f_cvb_scalar_variables, "require scalar variables", f_type_static); f_req_children(f_cvb_scalar_variables, f_cv_scalar); init_feature(f_cvb_calc_pmf, "calculate a PMF", f_type_static); + + init_feature(f_cvb_calc_ti_samples, "calculate TI samples", f_type_dynamic); + f_req_self(f_cvb_calc_ti_samples, f_cvb_get_total_force); + f_req_children(f_cvb_calc_ti_samples, f_cv_grid); + + init_feature(f_cvb_write_ti_samples, "write TI samples ", f_type_user); + f_req_self(f_cvb_write_ti_samples, f_cvb_calc_ti_samples); + + init_feature(f_cvb_write_ti_pmf, "write TI PMF", f_type_user); + f_req_self(f_cvb_write_ti_pmf, f_cvb_calc_ti_samples); } // Initialize feature_states for each instance @@ -431,6 +452,9 @@ void colvardeps::init_cvb_requires() { // Most features are available, so we set them so // and list exceptions below } + + // only compute TI samples when deriving from colvarbias_ti + feature_states[f_cvb_calc_ti_samples].available = false; } @@ -438,7 +462,7 @@ void colvardeps::init_cv_requires() { size_t i; if (features().size() == 0) { for (i = 0; i < f_cv_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_cv_active, "active", f_type_dynamic); @@ -504,9 +528,6 @@ void colvardeps::init_cv_requires() { init_feature(f_cv_subtract_applied_force, "subtract applied force from total force", f_type_user); f_req_self(f_cv_subtract_applied_force, f_cv_total_force); - // There is no well-defined way to implement f_cv_subtract_applied_force - // in the case of extended-Lagrangian colvars - f_req_exclude(f_cv_subtract_applied_force, f_cv_extended_Lagrangian); init_feature(f_cv_lower_boundary, "lower boundary", f_type_user); f_req_self(f_cv_lower_boundary, f_cv_scalar); @@ -514,7 +535,7 @@ void colvardeps::init_cv_requires() { init_feature(f_cv_upper_boundary, "upper boundary", f_type_user); f_req_self(f_cv_upper_boundary, f_cv_scalar); - init_feature(f_cv_grid, "grid", f_type_user); + init_feature(f_cv_grid, "grid", f_type_dynamic); f_req_self(f_cv_grid, f_cv_lower_boundary); f_req_self(f_cv_grid, f_cv_upper_boundary); @@ -554,7 +575,7 @@ void colvardeps::init_cvc_requires() { // Initialize static array once and for all if (features().size() == 0) { for (i = 0; i < colvardeps::f_cvc_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_cvc_active, "active", f_type_dynamic); @@ -633,7 +654,7 @@ void colvardeps::init_ag_requires() { // Initialize static array once and for all if (features().size() == 0) { for (i = 0; i < f_ag_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_ag_active, "active", f_type_dynamic); @@ -693,7 +714,6 @@ void colvardeps::print_state() { } - void colvardeps::add_child(colvardeps *child) { children.push_back(child); diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index b810a5fca1..940eefb01b 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -135,7 +135,8 @@ public: // with a non-static array // Intermediate classes (colvarbias and colvarcomp, which are also base classes) // implement this as virtual to allow overriding - virtual std::vector&features() = 0; + virtual const std::vector&features() = 0; + virtual std::vector&modify_features() = 0; void add_child(colvardeps *child); @@ -179,8 +180,6 @@ public: protected: - - /// Parse a keyword and enable a feature accordingly bool get_keyval_feature(colvarparse *cvp, std::string const &conf, char const *key, @@ -226,12 +225,22 @@ public: f_cvb_apply_force, /// \brief requires total forces f_cvb_get_total_force, + /// \brief whether this bias should record the accumulated work + f_cvb_output_acc_work, /// \brief depends on simulation history f_cvb_history_dependent, + /// \brief depends on time + f_cvb_time_dependent, /// \brief requires scalar colvars f_cvb_scalar_variables, /// \brief whether this bias will compute a PMF f_cvb_calc_pmf, + /// \brief whether this bias will compute TI samples + f_cvb_calc_ti_samples, + /// \brief whether this bias will write TI samples + f_cvb_write_ti_samples, + /// \brief whether this bias should write the TI PMF + f_cvb_write_ti_pmf, f_cvb_ntot }; diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 9016e2c23a..1ac4aae133 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -14,6 +14,7 @@ #include "colvarcomp.h" #include "colvargrid.h" +#include colvar_grid_count::colvar_grid_count() : colvar_grid() @@ -22,43 +23,37 @@ colvar_grid_count::colvar_grid_count() } colvar_grid_count::colvar_grid_count(std::vector const &nx_i, - size_t const &def_count) + size_t const &def_count) : colvar_grid(nx_i, def_count, 1) {} colvar_grid_count::colvar_grid_count(std::vector &colvars, - size_t const &def_count) - : colvar_grid(colvars, def_count, 1) + size_t const &def_count, + bool margin) + : colvar_grid(colvars, def_count, 1, margin) {} colvar_grid_scalar::colvar_grid_scalar() - : colvar_grid(), samples(NULL), grad(NULL) + : colvar_grid(), samples(NULL) {} colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g) - : colvar_grid(g), samples(NULL), grad(NULL) + : colvar_grid(g), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::colvar_grid_scalar(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, 1), samples(NULL), grad(NULL) + : colvar_grid(nx_i, 0.0, 1), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::colvar_grid_scalar(std::vector &colvars, bool margin) - : colvar_grid(colvars, 0.0, 1, margin), samples(NULL), grad(NULL) + : colvar_grid(colvars, 0.0, 1, margin), samples(NULL) { - grad = new cvm::real[nd]; } colvar_grid_scalar::~colvar_grid_scalar() { - if (grad) { - delete [] grad; - grad = NULL; - } } cvm::real colvar_grid_scalar::maximum_value() const @@ -143,18 +138,18 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) os << "# xi A(xi)\n"; - if ( cv.size() != 1 ) { + if (cv.size() != 1) { cvm::error("Cannot write integral for multi-dimensional gradient grids."); return; } integral = 0.0; - int_vals.push_back( 0.0 ); + int_vals.push_back(0.0); min = 0.0; // correction for periodic colvars, so that the PMF is periodic cvm::real corr; - if ( periodic[0] ) { + if (periodic[0]) { corr = average(); } else { corr = 0.0; @@ -171,7 +166,7 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) } if ( integral < min ) min = integral; - int_vals.push_back( integral ); + int_vals.push_back(integral); } bin = 0.0; @@ -192,3 +187,670 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) +integrate_potential::integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients) + : colvar_grid_scalar(colvars, true), + gradients(gradients) +{ + // parent class colvar_grid_scalar is constructed with margin option set to true + // hence PMF grid is wider than gradient grid if non-PBC + + if (nd > 1) { + divergence.resize(nt); + + // Compute inverse of Laplacian diagonal for Jacobi preconditioning + // For now all code related to preconditioning is commented out + // until a method better than Jacobi is implemented +// cvm::log("Preparing inverse diagonal for preconditioning..."); +// inv_lap_diag.resize(nt); +// std::vector id(nt), lap_col(nt); +// for (int i = 0; i < nt; i++) { +// if (i % (nt / 100) == 0) +// cvm::log(cvm::to_str(i)); +// id[i] = 1.; +// atimes(id, lap_col); +// id[i] = 0.; +// inv_lap_diag[i] = 1. / lap_col[i]; +// } +// cvm::log("Done."); + } +} + + +int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err) +{ + int iter = 0; + + if (nd == 1) { + + cvm::real sum = 0.0; + cvm::real corr; + if ( periodic[0] ) { + corr = gradients->average(); // Enforce PBC by subtracting average gradient + } else { + corr = 0.0; + } + + std::vector ix; + // Iterate over valid indices in gradient grid + for (ix = new_index(); gradients->index_ok(ix); incr(ix)) { + set_value(ix, sum); + sum += (gradients->value_output(ix) - corr) * widths[0]; + } + if (index_ok(ix)) { + // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid + set_value(ix, sum); + } + + } else if (nd <= 3) { + + nr_linbcg_sym(divergence, data, tol, itmax, iter, err); + cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err)); + + } else { + cvm::error("Cannot integrate PMF in dimension > 3\n"); + } + + return iter; +} + + +void integrate_potential::set_div() +{ + if (nd == 1) return; + for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { + update_div_local(ix); + } +} + + +void integrate_potential::update_div_neighbors(const std::vector &ix0) +{ + std::vector ix(ix0); + int i, j, k; + + // If not periodic, expanded grid ensures that neighbors of ix0 are valid grid points + if (nd == 1) { + return; + + } else if (nd == 2) { + + update_div_local(ix); + ix[0]++; wrap(ix); + update_div_local(ix); + ix[1]++; wrap(ix); + update_div_local(ix); + ix[0]--; wrap(ix); + update_div_local(ix); + + } else if (nd == 3) { + + for (i = 0; i<2; i++) { + ix[1] = ix0[1]; + for (j = 0; j<2; j++) { + ix[2] = ix0[2]; + for (k = 0; k<2; k++) { + wrap(ix); + update_div_local(ix); + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + } +} + +void integrate_potential::get_grad(cvm::real * g, std::vector &ix) +{ + size_t count, i; + bool edge = gradients->wrap_edge(ix); // Detect edge if non-PBC + + if (gradients->samples) { + count = gradients->samples->value(ix); + } else { + count = 1; + } + + if (!edge && count) { + cvm::real const *grad = &(gradients->value(ix)); + cvm::real const fact = 1.0 / count; + for ( i = 0; i &ix0) +{ + const int linear_index = address(ix0); + int i, j, k; + std::vector ix = ix0; + const cvm::real * g; + + if (nd == 2) { + // gradients at grid points surrounding the current scalar grid point + cvm::real g00[2], g01[2], g10[2], g11[2]; + + get_grad(g11, ix); + ix[0] = ix0[0] - 1; + get_grad(g01, ix); + ix[1] = ix0[1] - 1; + get_grad(g00, ix); + ix[0] = ix0[0]; + get_grad(g10, ix); + + divergence[linear_index] = ((g10[0]-g00[0] + g11[0]-g01[0]) / widths[0] + + (g01[1]-g00[1] + g11[1]-g10[1]) / widths[1]) * 0.5; + } else if (nd == 3) { + cvm::real gc[24]; // stores 3d gradients in 8 contiguous bins + int index = 0; + + ix[0] = ix0[0] - 1; + for (i = 0; i<2; i++) { + ix[1] = ix0[1] - 1; + for (j = 0; j<2; j++) { + ix[2] = ix0[2] - 1; + for (k = 0; k<2; k++) { + get_grad(gc + index, ix); + index += 3; + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + + divergence[linear_index] = + ((gc[3*4]-gc[0] + gc[3*5]-gc[3*1] + gc[3*6]-gc[3*2] + gc[3*7]-gc[3*3]) + / widths[0] + + (gc[3*2+1]-gc[0+1] + gc[3*3+1]-gc[3*1+1] + gc[3*6+1]-gc[3*4+1] + gc[3*7+1]-gc[3*5+1]) + / widths[1] + + (gc[3*1+2]-gc[0+2] + gc[3*3+2]-gc[3*2+2] + gc[3*5+2]-gc[3*4+2] + gc[3*7+2]-gc[3*6+2]) + / widths[2]) * 0.25; + } +} + + +/// Multiplication by sparse matrix representing Laplacian +/// NOTE: Laplacian must be symmetric for solving with CG +void integrate_potential::atimes(const std::vector &A, std::vector &LA) +{ + if (nd == 2) { + // DIMENSION 2 + + size_t index, index2; + int i, j; + cvm::real fact; + const cvm::real ffx = 1.0 / (widths[0] * widths[0]); + const cvm::real ffy = 1.0 / (widths[1] * widths[1]); + const int h = nx[1]; + const int w = nx[0]; + // offsets for 4 reference points of the Laplacian stencil + int xm = -h; + int xp = h; + int ym = -1; + int yp = 1; + + // NOTE on performance: this version is slightly sub-optimal because + // it contains two double loops on the core of the array (for x and y terms) + // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b + // yet it is much uglier, and probably horrible to extend to dimension 3 + // All terms in the matrix are assigned (=) during the x loops, then updated (+=) + // with the y (and z) contributions + + + // All x components except on x edges + index = h; // Skip first column + + // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix + // (Long Chen, Finite Difference Methods, UCI, 2017) + fact = periodic[1] ? 1.0 : 0.5; + + for (i=1; i &b, std::vector &x) +{ + for (size_t i=0; i &b, std::vector &x, const cvm::real &tol, + const int itmax, int &iter, cvm::real &err) +{ + cvm::real ak,akden,bk,bkden,bknum,bnrm; + const cvm::real EPS=1.0e-14; + int j; + std::vector p(nt), r(nt), z(nt); + + iter=0; + atimes(x,r); + for (j=0;j &colvars, - size_t const &def_count = 0); + size_t const &def_count = 0, + bool margin = false); /// Increment the counter at given position inline void incr_count(std::vector const &ix) @@ -1210,12 +1236,13 @@ public: int A0, A1, A2; std::vector ix = ix0; + // TODO this can be rewritten more concisely with wrap_edge() if (periodic[n]) { ix[n]--; wrap(ix); - A0 = data[address(ix)]; + A0 = value(ix); ix = ix0; ix[n]++; wrap(ix); - A1 = data[address(ix)]; + A1 = value(ix); if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1224,10 +1251,10 @@ public: } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge ix[n]--; - A0 = data[address(ix)]; + A0 = value(ix); ix = ix0; ix[n]++; - A1 = data[address(ix)]; + A1 = value(ix); if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1238,9 +1265,9 @@ public: // edge: use 2nd order derivative int increment = (ix[n] == 0 ? 1 : -1); // move right from left edge, or the other way around - A0 = data[address(ix)]; - ix[n] += increment; A1 = data[address(ix)]; - ix[n] += increment; A2 = data[address(ix)]; + A0 = value(ix); + ix[n] += increment; A1 = value(ix); + ix[n] += increment; A2 = value(ix); if (A0 * A1 * A2 == 0) { return 0.; // can't handle empty bins } else { @@ -1249,6 +1276,49 @@ public: } } } + + /// \brief Return the gradient of discrete count from finite differences + /// on the *same* grid for dimension n + inline cvm::real gradient_finite_diff(const std::vector &ix0, + int n = 0) + { + int A0, A1, A2; + std::vector ix = ix0; + + // FIXME this can be rewritten more concisely with wrap_edge() + if (periodic[n]) { + ix[n]--; wrap(ix); + A0 = value(ix); + ix = ix0; + ix[n]++; wrap(ix); + A1 = value(ix); + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return cvm::real(A1 - A0) / (widths[n] * 2.); + } + } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge + ix[n]--; + A0 = value(ix); + ix = ix0; + ix[n]++; + A1 = value(ix); + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return cvm::real(A1 - A0) / (widths[n] * 2.); + } + } else { + // edge: use 2nd order derivative + int increment = (ix[n] == 0 ? 1 : -1); + // move right from left edge, or the other way around + A0 = value(ix); + ix[n] += increment; A1 = value(ix); + ix[n] += increment; A2 = value(ix); + return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1) + - 0.5 * cvm::real(A2)) * increment / widths[n]; + } + } }; @@ -1289,27 +1359,57 @@ public: has_data = true; } - /// Return the gradient of the scalar field from finite differences - inline const cvm::real * gradient_finite_diff( const std::vector &ix0 ) + /// \brief Return the gradient of the scalar field from finite differences + /// Input coordinates are those of gradient grid, shifted wrt scalar grid + /// Should not be called on edges of scalar grid, provided the latter has margins + /// wrt gradient grid + inline void vector_gradient_finite_diff( const std::vector &ix0, std::vector &grad) { cvm::real A0, A1; std::vector ix; - if (nd != 2) { - cvm::error("Finite differences available in dimension 2 only."); - return grad; - } - for (unsigned int n = 0; n < nd; n++) { + size_t i, j, k, n; + + if (nd == 2) { + for (n = 0; n < 2; n++) { + ix = ix0; + A0 = value(ix); + ix[n]++; wrap(ix); + A1 = value(ix); + ix[1-n]++; wrap(ix); + A1 += value(ix); + ix[n]--; wrap(ix); + A0 += value(ix); + grad[n] = 0.5 * (A1 - A0) / widths[n]; + } + } else if (nd == 3) { + + cvm::real p[8]; // potential values within cube, indexed in binary (4 i + 2 j + k) ix = ix0; - A0 = data[address(ix)]; - ix[n]++; wrap(ix); - A1 = data[address(ix)]; - ix[1-n]++; wrap(ix); - A1 += data[address(ix)]; - ix[n]--; wrap(ix); - A0 += data[address(ix)]; - grad[n] = 0.5 * (A1 - A0) / widths[n]; + int index = 0; + for (i = 0; i<2; i++) { + ix[1] = ix0[1]; + for (j = 0; j<2; j++) { + ix[2] = ix0[2]; + for (k = 0; k<2; k++) { + wrap(ix); + p[index++] = value(ix); + ix[2]++; + } + ix[1]++; + } + ix[0]++; + } + + // The following would be easier to read using binary literals + // 100 101 110 111 000 001 010 011 + grad[0] = 0.25 * ((p[4] + p[5] + p[6] + p[7]) - (p[0] + p[1] + p[2] + p[3])) / widths[0]; + // 010 011 110 111 000 001 100 101 + grad[1] = 0.25 * ((p[2] + p[3] + p[6] + p[7]) - (p[0] + p[1] + p[4] + p[5])) / widths[0]; + // 001 011 101 111 000 010 100 110 + grad[2] = 0.25 * ((p[1] + p[3] + p[5] + p[7]) - (p[0] + p[2] + p[4] + p[6])) / widths[0]; + } else { + cvm::error("Finite differences available in dimension 2 and 3 only."); } - return grad; } /// \brief Return the value of the function at ix divided by its @@ -1373,10 +1473,6 @@ public: /// \brief Assuming that the map is a normalized probability density, /// calculates the entropy (uses widths if they are defined) cvm::real entropy() const; - -private: - // gradient - cvm::real * grad; }; @@ -1390,6 +1486,10 @@ public: /// should be divided colvar_grid_count *samples; + /// \brief Provide the floating point weights by which each binned value + /// should be divided (alternate to samples, only one should be non-null) + colvar_grid_scalar *weights; + /// Default constructor colvar_grid_gradient(); @@ -1403,10 +1503,33 @@ public: /// Constructor from a vector of colvars colvar_grid_gradient(std::vector &colvars); - /// \brief Accumulate the gradient - inline void acc_grad(std::vector const &ix, cvm::real const *grads) { + /// \brief Get a vector with the binned value(s) indexed by ix, normalized if applicable + inline void vector_value(std::vector const &ix, std::vector &v) const + { + cvm::real const * p = &value(ix); + if (samples) { + int count = samples->value(ix); + if (count) { + cvm::real invcount = 1.0 / count; + for (size_t i = 0; i < mult; i++) { + v[i] = invcount * p[i]; + } + } else { + for (size_t i = 0; i < mult; i++) { + v[i] = 0.0; + } + } + } else { + for (size_t i = 0; i < mult; i++) { + v[i] = p[i]; + } + } + } + + /// \brief Accumulate the value + inline void acc_value(std::vector const &ix, std::vector const &values) { for (size_t imult = 0; imult < mult; imult++) { - data[address(ix) + imult] += grads[imult]; + data[address(ix) + imult] += values[imult].real_value; } if (samples) samples->incr_count(ix); @@ -1422,6 +1545,17 @@ public: samples->incr_count(ix); } + /// \brief Accumulate the gradient based on the force (i.e. sums the + /// opposite of the force) with a non-integer weight + inline void acc_force_weighted(std::vector const &ix, + cvm::real const *forces, + cvm::real weight) { + for (size_t imult = 0; imult < mult; imult++) { + data[address(ix) + imult] -= forces[imult] * weight; + } + weights->acc_value(ix, weight); + } + /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) virtual inline cvm::real value_output(std::vector const &ix, @@ -1489,5 +1623,70 @@ public: }; + +/// Integrate (1D, 2D or 3D) gradients + +class integrate_potential : public colvar_grid_scalar +{ + public: + + integrate_potential(); + + virtual ~integrate_potential() + {} + + /// Constructor from a vector of colvars + gradient grid + integrate_potential (std::vector &colvars, colvar_grid_gradient * gradients); + + /// \brief Calculate potential from divergence (in 2D); return number of steps + int integrate (const int itmax, const cvm::real & tol, cvm::real & err); + + /// \brief Update matrix containing divergence and boundary conditions + /// based on new gradient point value, in neighboring bins + void update_div_neighbors(const std::vector &ix); + + /// \brief Set matrix containing divergence and boundary conditions + /// based on complete gradient grid + void set_div(); + + /// \brief Add constant to potential so that its minimum value is zero + /// Useful e.g. for output + inline void set_zero_minimum() { + add_constant(-1.0 * minimum_value()); + } + + protected: + + // Reference to gradient grid + colvar_grid_gradient *gradients; + + /// Array holding divergence + boundary terms (modified Neumann) if not periodic + std::vector divergence; + +// std::vector inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning + + /// \brief Update matrix containing divergence and boundary conditions + /// called by update_div_neighbors + void update_div_local(const std::vector &ix); + + /// Obtain the gradient vector at given location ix, if available + /// or zero if it is on the edge of the gradient grid + /// ix gets wrapped in PBC + void get_grad(cvm::real * g, std::vector &ix); + + /// \brief Solve linear system based on CG, valid for symmetric matrices only + void nr_linbcg_sym(const std::vector &b, std::vector &x, + const cvm::real &tol, const int itmax, int &iter, cvm::real &err); + + /// l2 norm of a vector + cvm::real l2norm(const std::vector &x); + + /// Multiplication by sparse matrix representing Lagrangian (or its transpose) + void atimes(const std::vector &x, std::vector &r); + +// /// Inversion of preconditioner matrix +// void asolve(const std::vector &b, std::vector &x); +}; + #endif diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 780dc28afa..9898e2d5e8 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -22,6 +22,7 @@ #include "colvarbias_restraint.h" #include "colvarscript.h" #include "colvaratoms.h" +#include "colvarcomp.h" colvarmodule::colvarmodule(colvarproxy *proxy_in) @@ -274,9 +275,9 @@ int colvarmodule::parse_global_params(std::string const &conf) parse->get_keyval(conf, "colvarsRestartFrequency", restart_out_freq, restart_out_freq); - // if this is true when initializing, it means - // we are continuing after a reset(): default to true - parse->get_keyval(conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append); + // Deprecate append flag + parse->get_keyval(conf, "colvarsTrajAppend", + cv_traj_append, cv_traj_append, colvarparse::parse_silent); parse->get_keyval(conf, "scriptedColvarForces", use_scripted_forces, false); @@ -409,28 +410,18 @@ int colvarmodule::parse_biases(std::string const &conf) cvm::decrease_depth(); } - size_t i; - - size_t n_hist_dep_biases = 0; - std::vector hist_dep_biases_names; - for (i = 0; i < biases.size(); i++) { - if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) && - biases[i]->is_enabled(colvardeps::f_cvb_history_dependent)) { - n_hist_dep_biases++; - hist_dep_biases_names.push_back(biases[i]->name); - } - } - if (n_hist_dep_biases > 1) { - cvm::log("WARNING: there are "+cvm::to_str(n_hist_dep_biases)+ - " history-dependent biases with non-zero force parameters:\n"+ - cvm::to_str(hist_dep_biases_names)+"\n"+ - "Please make sure that their forces do not counteract each other.\n"); + std::vector const time_biases = time_dependent_biases(); + if (time_biases.size() > 1) { + cvm::log("WARNING: there are "+cvm::to_str(time_biases.size())+ + " time-dependent biases with non-zero force parameters:\n"+ + cvm::to_str(time_biases)+"\n"+ + "Please ensure that their forces do not counteract each other.\n"); } - if (biases.size() || use_scripted_forces) { + if (num_biases() || use_scripted_forces) { cvm::log(cvm::line_marker); cvm::log("Collective variables biases initialized, "+ - cvm::to_str(biases.size())+" in total.\n"); + cvm::to_str(num_biases())+" in total.\n"); } else { if (!use_scripted_forces) { cvm::log("No collective variables biases were defined.\n"); @@ -441,12 +432,37 @@ int colvarmodule::parse_biases(std::string const &conf) } -int colvarmodule::num_biases_feature(int feature_id) +int colvarmodule::num_variables() const +{ + return colvars.size(); +} + + +int colvarmodule::num_variables_feature(int feature_id) const { - colvarmodule *cv = cvm::main(); size_t n = 0; - for (std::vector::iterator bi = cv->biases.begin(); - bi != cv->biases.end(); + for (std::vector::const_iterator cvi = colvars.begin(); + cvi != colvars.end(); + cvi++) { + if ((*cvi)->is_enabled(feature_id)) { + n++; + } + } + return n; +} + + +int colvarmodule::num_biases() const +{ + return biases.size(); +} + + +int colvarmodule::num_biases_feature(int feature_id) const +{ + size_t n = 0; + for (std::vector::const_iterator bi = biases.begin(); + bi != biases.end(); bi++) { if ((*bi)->is_enabled(feature_id)) { n++; @@ -456,12 +472,11 @@ int colvarmodule::num_biases_feature(int feature_id) } -int colvarmodule::num_biases_type(std::string const &type) +int colvarmodule::num_biases_type(std::string const &type) const { - colvarmodule *cv = cvm::main(); size_t n = 0; - for (std::vector::iterator bi = cv->biases.begin(); - bi != cv->biases.end(); + for (std::vector::const_iterator bi = biases.begin(); + bi != biases.end(); bi++) { if ((*bi)->bias_type == type) { n++; @@ -471,6 +486,22 @@ int colvarmodule::num_biases_type(std::string const &type) } +std::vector const colvarmodule::time_dependent_biases() const +{ + size_t i; + std::vector biases_names; + for (i = 0; i < num_biases(); i++) { + if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) && + biases[i]->is_enabled(colvardeps::f_cvb_active) && + (biases[i]->is_enabled(colvardeps::f_cvb_history_dependent) || + biases[i]->is_enabled(colvardeps::f_cvb_time_dependent))) { + biases_names.push_back(biases[i]->name); + } + } + return biases_names; +} + + int colvarmodule::catch_input_errors(int result) { if (result != COLVARS_OK || get_error()) { @@ -673,8 +704,15 @@ int colvarmodule::calc() } // write restart files, if needed - if (restart_out_freq && restart_out_name.size()) { - error_code |= write_restart_files(); + if (restart_out_freq && (cvm::step_relative() > 0) && + ((cvm::step_absolute() % restart_out_freq) == 0) ) { + if (restart_out_name.size()) { + // Write restart file, if different from main output + error_code |= write_restart_file(restart_out_name); + } else { + error_code |= write_restart_file(output_prefix()+".colvars.state"); + } + write_output_files(); } return error_code; @@ -777,7 +815,7 @@ int colvarmodule::calc_biases() { // update the biases and communicate their forces to the collective // variables - if (cvm::debug() && biases.size()) + if (cvm::debug() && num_biases()) cvm::log("Updating collective variable biases.\n"); std::vector::iterator bi; @@ -839,7 +877,7 @@ int colvarmodule::update_colvar_forces() std::vector::iterator bi; // sum the forces from all biases for each collective variable - if (cvm::debug() && biases.size()) + if (cvm::debug() && num_biases()) cvm::log("Collecting forces from all biases.\n"); cvm::increase_depth(); for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { @@ -916,21 +954,16 @@ int colvarmodule::calc_scripted_forces() } -int colvarmodule::write_restart_files() +int colvarmodule::write_restart_file(std::string const &out_name) { - if ( (cvm::step_relative() > 0) && - ((cvm::step_absolute() % restart_out_freq) == 0) ) { - cvm::log("Writing the state file \""+ - restart_out_name+"\".\n"); - proxy->backup_file(restart_out_name); - std::ostream *restart_out_os = proxy->output_stream(restart_out_name); - if (!restart_out_os) return cvm::get_error(); - if (!write_restart(*restart_out_os)) { - return cvm::error("Error: in writing restart file.\n", FILE_ERROR); - } - proxy->close_output_stream(restart_out_name); + cvm::log("Saving collective variables state to \""+out_name+"\".\n"); + proxy->backup_file(out_name); + std::ostream *restart_out_os = proxy->output_stream(out_name); + if (!restart_out_os) return cvm::get_error(); + if (!write_restart(*restart_out_os)) { + return cvm::error("Error: in writing restart file.\n", FILE_ERROR); } - + proxy->close_output_stream(out_name); return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); } @@ -1011,7 +1044,15 @@ colvarmodule::~colvarmodule() { if ((proxy->smp_thread_id() == COLVARS_NOT_IMPLEMENTED) || (proxy->smp_thread_id() == 0)) { + reset(); + + // Delete contents of static arrays + colvarbias::delete_features(); + colvar::delete_features(); + colvar::cvc::delete_features(); + atom_group::delete_features(); + delete parse; parse = NULL; proxy = NULL; @@ -1057,8 +1098,6 @@ int colvarmodule::reset() int colvarmodule::setup_input() { - if (this->size() == 0) return cvm::get_error(); - std::string restart_in_name(""); // read the restart configuration, if available @@ -1091,14 +1130,12 @@ int colvarmodule::setup_input() } } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } int colvarmodule::setup_output() { - if (this->size() == 0) return cvm::get_error(); - int error_code = COLVARS_OK; // output state file (restart) @@ -1107,7 +1144,8 @@ int colvarmodule::setup_output() std::string(""); if (restart_out_name.size()) { - cvm::log("The restart output state file will be \""+restart_out_name+"\".\n"); + cvm::log("The restart output state file will be \""+ + restart_out_name+"\".\n"); } output_prefix() = proxy->output_prefix(); @@ -1138,7 +1176,7 @@ int colvarmodule::setup_output() set_error_bits(FILE_ERROR); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } @@ -1261,7 +1299,7 @@ continue the previous simulation.\n\n"); to:\n\ \""+ proxy->input_prefix()+".colvars.state\"\n"); output_prefix() = output_prefix()+".tmp"; - write_output_files(); + write_restart_file(output_prefix()+".colvars.state"); cvm::error("Exiting with error until issue is addressed.\n", FATAL_ERROR); } @@ -1277,24 +1315,13 @@ int colvarmodule::backup_file(char const *filename) int colvarmodule::write_output_files() { - // if this is a simulation run (i.e. not a postprocessing), output data - // must be written to be able to restart the simulation - std::string const out_name = - (output_prefix().size() ? - std::string(output_prefix()+".colvars.state") : - std::string("colvars.state")); - cvm::log("Saving collective variables state to \""+out_name+"\".\n"); - - std::ostream * os = proxy->output_stream(out_name); - os->setf(std::ios::scientific, std::ios::floatfield); - this->write_restart(*os); - proxy->close_output_stream(out_name); + int error_code = COLVARS_OK; cvm::increase_depth(); for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { - (*cvi)->write_output_files(); + error_code |= (*cvi)->write_output_files(); } cvm::decrease_depth(); @@ -1302,8 +1329,8 @@ int colvarmodule::write_output_files() for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { - (*bi)->write_output_files(); - (*bi)->write_state_to_replicas(); + error_code |= (*bi)->write_output_files(); + error_code |= (*bi)->write_state_to_replicas(); } cvm::decrease_depth(); @@ -1403,15 +1430,12 @@ std::ostream & colvarmodule::write_restart(std::ostream &os) cvi != colvars.end(); cvi++) { (*cvi)->write_restart(os); - error_code |= (*cvi)->write_output_files(); } for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { (*bi)->write_state(os); - error_code |= (*bi)->write_state_to_replicas(); - error_code |= (*bi)->write_output_files(); } cvm::decrease_depth(); @@ -1736,6 +1760,89 @@ int cvm::load_coords_xyz(char const *filename, } + +// Wrappers to proxy functions: these may go in the future + +cvm::real cvm::unit_angstrom() +{ + return proxy->unit_angstrom(); +} + + +cvm::real cvm::boltzmann() +{ + return proxy->boltzmann(); +} + + +cvm::real cvm::temperature() +{ + return proxy->temperature(); +} + + +cvm::real cvm::dt() +{ + return proxy->dt(); +} + + +void cvm::request_total_force() +{ + proxy->request_total_force(true); +} + +cvm::rvector cvm::position_distance(atom_pos const &pos1, + atom_pos const &pos2) +{ + return proxy->position_distance(pos1, pos2); +} + +cvm::real cvm::position_dist2(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) +{ + return proxy->position_dist2(pos1, pos2); +} + +cvm::real cvm::rand_gaussian(void) +{ + return proxy->rand_gaussian(); +} + + + +bool cvm::replica_enabled() +{ + return proxy->replica_enabled(); +} + +int cvm::replica_index() +{ + return proxy->replica_index(); +} + +int cvm::replica_num() +{ + return proxy->replica_num(); +} + +void cvm::replica_comm_barrier() +{ + return proxy->replica_comm_barrier(); +} + +int cvm::replica_comm_recv(char* msg_data, int buf_len, int src_rep) +{ + return proxy->replica_comm_recv(msg_data,buf_len,src_rep); +} + +int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep) +{ + return proxy->replica_comm_send(msg_data,msg_len,dest_rep); +} + + + // shared pointer to the proxy object colvarproxy *colvarmodule::proxy = NULL; diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 0f6efd14c4..64a98b77a0 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -39,16 +39,14 @@ You can browse the class hierarchy or the list of source files. #define FILE_ERROR (1<<4) #define MEMORY_ERROR (1<<5) #define FATAL_ERROR (1<<6) // Should be set, or not, together with other bits -#define DELETE_COLVARS (1<<7) // Instruct the caller to delete cvm +//#define DELETE_COLVARS (1<<7) // Instruct the caller to delete cvm #define COLVARS_NO_SUCH_FRAME (1<<8) // Cannot load the requested frame #include #include -#include -#include -#include #include -#include +#include +#include #include #include @@ -83,6 +81,21 @@ public: /// Defining an abstract real number allows to switch precision typedef double real; + + /// Override std::pow with a product for n integer + static inline real integer_power(real const &x, int const n) + { + // Original code: math_special.h in LAMMPS + double yy, ww; + if (x == 0.0) return 0.0; + int nn = (n > 0) ? n : -n; + ww = x; + for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) { + if (nn & 1) yy *= ww; + } + return (n > 0) ? yy : 1.0/yy; + } + /// Residue identifier typedef int residue_id; @@ -292,11 +305,24 @@ private: public: - /// Return how many biases have this feature enabled - static int num_biases_feature(int feature_id); + /// Return how many variables are defined + int num_variables() const; - /// Return how many biases are defined with this type - static int num_biases_type(std::string const &type); + /// Return how many variables have this feature enabled + int num_variables_feature(int feature_id) const; + + /// Return how many biases are defined + int num_biases() const; + + /// Return how many biases have this feature enabled + int num_biases_feature(int feature_id) const; + + /// Return how many biases of this type are defined + int num_biases_type(std::string const &type) const; + + /// Return the names of time-dependent biases with forces enabled (ABF, + /// metadynamics, etc) + std::vector const time_dependent_biases() const; private: /// Useful wrapper to interrupt parsing if any error occurs @@ -334,9 +360,9 @@ public: /// Write all trajectory files int write_traj_files(); - /// Write all restart files - int write_restart_files(); - /// Write all FINAL output files + /// Write a state file useful to resume the simulation + int write_restart_file(std::string const &out_name); + /// Write all other output files int write_output_files(); /// Backup a file before writing it static int backup_file(char const *filename); @@ -580,7 +606,7 @@ public: /// from static functions in the colvarmodule class static colvarproxy *proxy; - /// \brief Accessor for the above + /// \brief Access the one instance of the Colvars module static colvarmodule *main(); }; @@ -590,16 +616,14 @@ public: typedef colvarmodule cvm; -#include "colvartypes.h" - std::ostream & operator << (std::ostream &os, cvm::rvector const &v); std::istream & operator >> (std::istream &is, cvm::rvector &v); template std::string cvm::to_str(T const &x, - size_t const &width, - size_t const &prec) { + size_t const &width, + size_t const &prec) { std::ostringstream os; if (width) os.width(width); if (prec) { @@ -610,9 +634,10 @@ template std::string cvm::to_str(T const &x, return os.str(); } + template std::string cvm::to_str(std::vector const &x, - size_t const &width, - size_t const &prec) { + size_t const &width, + size_t const &prec) { if (!x.size()) return std::string(""); std::ostringstream os; if (prec) { @@ -633,70 +658,4 @@ template std::string cvm::to_str(std::vector const &x, } -#include "colvarproxy.h" - - -inline cvm::real cvm::unit_angstrom() -{ - return proxy->unit_angstrom(); -} - -inline cvm::real cvm::boltzmann() -{ - return proxy->boltzmann(); -} - -inline cvm::real cvm::temperature() -{ - return proxy->temperature(); -} - -inline cvm::real cvm::dt() -{ - return proxy->dt(); -} - -// Replica exchange commands -inline bool cvm::replica_enabled() { - return proxy->replica_enabled(); -} -inline int cvm::replica_index() { - return proxy->replica_index(); -} -inline int cvm::replica_num() { - return proxy->replica_num(); -} -inline void cvm::replica_comm_barrier() { - return proxy->replica_comm_barrier(); -} -inline int cvm::replica_comm_recv(char* msg_data, int buf_len, int src_rep) { - return proxy->replica_comm_recv(msg_data,buf_len,src_rep); -} -inline int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep) { - return proxy->replica_comm_send(msg_data,msg_len,dest_rep); -} - - -inline void cvm::request_total_force() -{ - proxy->request_total_force(true); -} - -inline cvm::rvector cvm::position_distance(atom_pos const &pos1, - atom_pos const &pos2) -{ - return proxy->position_distance(pos1, pos2); -} - -inline cvm::real cvm::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) -{ - return proxy->position_dist2(pos1, pos2); -} - -inline cvm::real cvm::rand_gaussian(void) -{ - return proxy->rand_gaussian(); -} - #endif diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 9f333b7b76..43c8c69c04 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -553,7 +553,8 @@ bool colvarparse::key_lookup(std::string const &conf, size_t *save_pos) { if (cvm::debug()) { - cvm::log("Looking for the keyword \""+std::string(key_in)+"\" and its value.\n"); + cvm::log("Looking for the keyword \""+std::string(key_in)+ + "\" and its value.\n"); } // add this keyword to the register (in its camelCase version) diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index fa24091d52..8767d5f459 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -10,6 +10,15 @@ #include #include +#if defined(_OPENMP) +#include +#endif + +#if defined(NAMD_TCL) || defined(VMDTCL) +#define COLVARS_TCL +#include +#endif + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarscript.h" @@ -40,6 +49,12 @@ bool colvarproxy_system::total_forces_enabled() const } +bool colvarproxy_system::total_forces_same_step() const +{ + return false; +} + + cvm::real colvarproxy_system::position_dist2(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) { @@ -204,7 +219,13 @@ void colvarproxy_atom_groups::clear_atom_group(int index) colvarproxy_smp::colvarproxy_smp() { - b_smp_active = true; + b_smp_active = true; // May be disabled by user option + omp_lock_state = NULL; +#if defined(_OPENMP) + if (smp_thread_id() == 0) { + omp_init_lock(reinterpret_cast(omp_lock_state)); + } +#endif } @@ -213,60 +234,143 @@ colvarproxy_smp::~colvarproxy_smp() {} int colvarproxy_smp::smp_enabled() { +#if defined(_OPENMP) + if (b_smp_active) { + return COLVARS_OK; + } + return COLVARS_ERROR; +#else return COLVARS_NOT_IMPLEMENTED; +#endif } int colvarproxy_smp::smp_colvars_loop() { +#if defined(_OPENMP) + colvarmodule *cv = cvm::main(); + colvarproxy *proxy = cv->proxy; +#pragma omp parallel for + for (size_t i = 0; i < cv->variables_active_smp()->size(); i++) { + colvar *x = (*(cv->variables_active_smp()))[i]; + int x_item = (*(cv->variables_active_smp_items()))[i]; + if (cvm::debug()) { + cvm::log("["+cvm::to_str(proxy->smp_thread_id())+"/"+ + cvm::to_str(proxy->smp_num_threads())+ + "]: calc_colvars_items_smp(), i = "+cvm::to_str(i)+", cv = "+ + x->name+", cvc = "+cvm::to_str(x_item)+"\n"); + } + x->calc_cvcs(x_item, 1); + } + return cvm::get_error(); +#else return COLVARS_NOT_IMPLEMENTED; +#endif } int colvarproxy_smp::smp_biases_loop() { +#if defined(_OPENMP) + colvarmodule *cv = cvm::main(); +#pragma omp parallel + { +#pragma omp for + for (size_t i = 0; i < cv->biases_active()->size(); i++) { + colvarbias *b = (*(cv->biases_active()))[i]; + if (cvm::debug()) { + cvm::log("Calculating bias \""+b->name+"\" on thread "+ + cvm::to_str(smp_thread_id())+"\n"); + } + b->update(); + } + } + return cvm::get_error(); +#else return COLVARS_NOT_IMPLEMENTED; +#endif } int colvarproxy_smp::smp_biases_script_loop() { +#if defined(_OPENMP) + colvarmodule *cv = cvm::main(); +#pragma omp parallel + { +#pragma omp single nowait + { + cv->calc_scripted_forces(); + } +#pragma omp for + for (size_t i = 0; i < cv->biases_active()->size(); i++) { + colvarbias *b = (*(cv->biases_active()))[i]; + if (cvm::debug()) { + cvm::log("Calculating bias \""+b->name+"\" on thread "+ + cvm::to_str(smp_thread_id())+"\n"); + } + b->update(); + } + } + return cvm::get_error(); +#else return COLVARS_NOT_IMPLEMENTED; +#endif } + + int colvarproxy_smp::smp_thread_id() { +#if defined(_OPENMP) + return omp_get_thread_num(); +#else return COLVARS_NOT_IMPLEMENTED; +#endif } int colvarproxy_smp::smp_num_threads() { +#if defined(_OPENMP) + return omp_get_max_threads(); +#else return COLVARS_NOT_IMPLEMENTED; +#endif } int colvarproxy_smp::smp_lock() { +#if defined(_OPENMP) + omp_set_lock(reinterpret_cast(omp_lock_state)); +#endif return COLVARS_OK; } int colvarproxy_smp::smp_trylock() { +#if defined(_OPENMP) + return omp_test_lock(reinterpret_cast(omp_lock_state)) ? + COLVARS_OK : COLVARS_ERROR; +#else return COLVARS_OK; +#endif } int colvarproxy_smp::smp_unlock() { +#if defined(_OPENMP) + omp_unset_lock(reinterpret_cast(omp_lock_state)); +#endif return COLVARS_OK; } - colvarproxy_replicas::colvarproxy_replicas() {} @@ -321,8 +425,10 @@ colvarproxy_script::colvarproxy_script() colvarproxy_script::~colvarproxy_script() {} -char *colvarproxy_script::script_obj_to_str(unsigned char *obj) +char const *colvarproxy_script::script_obj_to_str(unsigned char *obj) { + cvm::error("Error: trying to print a script object without a scripting " + "language interface.\n", BUG_ERROR); return reinterpret_cast(obj); } @@ -352,6 +458,140 @@ int colvarproxy_script::run_colvar_gradient_callback( +colvarproxy_tcl::colvarproxy_tcl() +{ + _tcl_interp = NULL; +} + + +colvarproxy_tcl::~colvarproxy_tcl() +{ +} + + +void colvarproxy_tcl::init_tcl_pointers() +{ + cvm::error("Error: Tcl support is currently unavailable " + "outside NAMD or VMD.\n", COLVARS_NOT_IMPLEMENTED); +} + + +char const *colvarproxy_tcl::tcl_obj_to_str(unsigned char *obj) +{ +#if defined(COLVARS_TCL) + return Tcl_GetString(reinterpret_cast(obj)); +#else + return NULL; +#endif +} + + +int colvarproxy_tcl::tcl_run_force_callback() +{ +#if defined(COLVARS_TCL) + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + std::string cmd = std::string("calc_colvar_forces ") + + cvm::to_str(cvm::step_absolute()); + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + if (err != TCL_OK) { + cvm::log(std::string("Error while executing calc_colvar_forces:\n")); + cvm::error(Tcl_GetStringResult(tcl_interp)); + return COLVARS_ERROR; + } + return cvm::get_error(); +#else + return COLVARS_NOT_IMPLEMENTED; +#endif +} + + +int colvarproxy_tcl::tcl_run_colvar_callback( + std::string const &name, + std::vector const &cvc_values, + colvarvalue &value) +{ +#if defined(COLVARS_TCL) + + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + size_t i; + std::string cmd = std::string("calc_") + name; + for (i = 0; i < cvc_values.size(); i++) { + cmd += std::string(" {") + (*(cvc_values[i])).to_simple_string() + + std::string("}"); + } + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + const char *result = Tcl_GetStringResult(tcl_interp); + if (err != TCL_OK) { + return cvm::error(std::string("Error while executing ") + + cmd + std::string(":\n") + + std::string(Tcl_GetStringResult(tcl_interp)), COLVARS_ERROR); + } + std::istringstream is(result); + if (value.from_simple_string(is.str()) != COLVARS_OK) { + cvm::log("Error parsing colvar value from script:"); + cvm::error(result); + return COLVARS_ERROR; + } + return cvm::get_error(); + +#else + + return COLVARS_NOT_IMPLEMENTED; + +#endif +} + + +int colvarproxy_tcl::tcl_run_colvar_gradient_callback( + std::string const &name, + std::vector const &cvc_values, + std::vector > &gradient) +{ +#if defined(COLVARS_TCL) + + Tcl_Interp *const tcl_interp = reinterpret_cast(_tcl_interp); + size_t i; + std::string cmd = std::string("calc_") + name + "_gradient"; + for (i = 0; i < cvc_values.size(); i++) { + cmd += std::string(" {") + (*(cvc_values[i])).to_simple_string() + + std::string("}"); + } + int err = Tcl_Eval(tcl_interp, cmd.c_str()); + if (err != TCL_OK) { + return cvm::error(std::string("Error while executing ") + + cmd + std::string(":\n") + + std::string(Tcl_GetStringResult(tcl_interp)), COLVARS_ERROR); + } + Tcl_Obj **list; + int n; + Tcl_ListObjGetElements(tcl_interp, Tcl_GetObjResult(tcl_interp), + &n, &list); + if (n != int(gradient.size())) { + cvm::error("Error parsing list of gradient values from script: found " + + cvm::to_str(n) + " values instead of " + + cvm::to_str(gradient.size())); + return COLVARS_ERROR; + } + for (i = 0; i < gradient.size(); i++) { + std::istringstream is(Tcl_GetString(list[i])); + if (gradient[i].from_simple_string(is.str()) != COLVARS_OK) { + cvm::log("Gradient matrix size: " + cvm::to_str(gradient[i].size())); + cvm::log("Gradient string: " + cvm::to_str(Tcl_GetString(list[i]))); + cvm::error("Error parsing gradient value from script", COLVARS_ERROR); + return COLVARS_ERROR; + } + } + + return cvm::get_error(); + +#else + + return COLVARS_NOT_IMPLEMENTED; + +#endif +} + + colvarproxy_io::colvarproxy_io() {} @@ -442,6 +682,7 @@ colvarproxy::colvarproxy() { colvars = NULL; b_simulation_running = true; + b_delete_requested = false; } @@ -457,6 +698,14 @@ int colvarproxy::reset() } +int colvarproxy::request_deletion() +{ + return cvm::error("Error: \"delete\" command is only available in VMD; " + "please use \"reset\" instead.\n", + COLVARS_NOT_IMPLEMENTED); +} + + int colvarproxy::setup() { return COLVARS_OK; @@ -480,13 +729,3 @@ size_t colvarproxy::restart_frequency() return 0; } - - - - - - - - - - diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 95d13cd7e0..bf29048270 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -80,6 +80,9 @@ public: /// Are total forces being used? virtual bool total_forces_enabled() const; + + /// Are total forces from the current step available? + virtual bool total_forces_same_step() const; }; @@ -372,6 +375,11 @@ public: /// Release the lock virtual int smp_unlock(); + +protected: + + /// Lock state for OpenMP + void *omp_lock_state; }; @@ -407,7 +415,7 @@ public: }; -/// Method for scripting language interface (Tcl or Python) +/// Methods for scripting language interface (Tcl or Python) class colvarproxy_script { public: @@ -419,7 +427,7 @@ public: virtual ~colvarproxy_script(); /// Convert a script object (Tcl or Python call argument) to a C string - virtual char *script_obj_to_str(unsigned char *obj); + virtual char const *script_obj_to_str(unsigned char *obj); /// Pointer to the scripting interface object /// (does not need to be allocated in a new interface) @@ -446,6 +454,46 @@ public: }; +/// Methods for using Tcl within Colvars +class colvarproxy_tcl { + +public: + + /// Constructor + colvarproxy_tcl(); + + /// Destructor + virtual ~colvarproxy_tcl(); + + /// Is Tcl available? (trigger initialization if needed) + int tcl_available(); + + /// Tcl implementation of script_obj_to_str() + char const *tcl_obj_to_str(unsigned char *obj); + + /// Run a user-defined colvar forces script + int tcl_run_force_callback(); + + int tcl_run_colvar_callback( + std::string const &name, + std::vector const &cvcs, + colvarvalue &value); + + int tcl_run_colvar_gradient_callback( + std::string const &name, + std::vector const &cvcs, + std::vector > &gradient); + +protected: + + /// Pointer to Tcl interpreter object + void *_tcl_interp; + + /// Set Tcl pointers + virtual void init_tcl_pointers(); +}; + + /// Methods for data input/output class colvarproxy_io { @@ -532,6 +580,7 @@ class colvarproxy public colvarproxy_smp, public colvarproxy_replicas, public colvarproxy_script, + public colvarproxy_tcl, public colvarproxy_io { @@ -546,6 +595,15 @@ public: /// Destructor virtual ~colvarproxy(); + /// Request deallocation of the module (currently only implemented by VMD) + virtual int request_deletion(); + + /// Whether deallocation was requested + inline bool delete_requested() + { + return b_delete_requested; + } + /// \brief Reset proxy state, e.g. requested atoms virtual int reset(); @@ -583,6 +641,9 @@ protected: /// Whether a simulation is running (warn against irrecovarable errors) bool b_simulation_running; + /// Whether the entire module should be deallocated by the host engine + bool b_delete_requested; + }; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index e544756428..dc4b8bd07e 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,4 +1,5 @@ -#define COLVARS_VERSION "2017-07-15" +#ifndef COLVARS_VERSION +#define COLVARS_VERSION "2018-01-17" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars @@ -6,3 +7,4 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#endif diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index 5bb2faae24..0977496b9e 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -11,7 +11,10 @@ #include #include +#define COLVARSCRIPT_CPP #include "colvarscript.h" +#undef COLVARSCRIPT_CPP + #include "colvarproxy.h" #include "colvardeps.h" @@ -21,6 +24,11 @@ colvarscript::colvarscript(colvarproxy *p) colvars(p->colvars), proxy_error(0) { + comm_help.resize(colvarscript::cv_n_commands); + comm_fns.resize(colvarscript::cv_n_commands); +#define COLVARSCRIPT_INIT_FN +#include "colvarscript.h" +#undef COLVARSCRIPT_INIT_FN } @@ -66,8 +74,9 @@ int colvarscript::run(int objc, unsigned char *const objv[]) } if (objc < 2) { - result = help_string(); - return COLVARS_OK; + set_str_result("No commands given: use \"cv help\" " + "for a list of commands."); + return COLVARSCRIPT_ERROR; } std::string const cmd(obj_to_str(objv[1])); @@ -116,8 +125,7 @@ int colvarscript::run(int objc, unsigned char *const objv[]) if (cmd == "delete") { // Note: the delete bit may be ignored by some backends // it is mostly useful in VMD - colvars->set_error_bits(DELETE_COLVARS); - return COLVARS_OK; + return proxy->request_deletion(); } if (cmd == "update") { @@ -167,17 +175,7 @@ int colvarscript::run(int objc, unsigned char *const objv[]) /// Parse config from string if (cmd == "config") { - if (objc < 3) { - result = "Missing arguments\n" + help_string(); - return COLVARSCRIPT_ERROR; - } - std::string const conf(obj_to_str(objv[2])); - if (colvars->read_config_string(conf) == COLVARS_OK) { - return COLVARS_OK; - } else { - result = "Error parsing configuration string"; - return COLVARSCRIPT_ERROR; - } + return exec_command(cv_config, NULL, objc, objv); } /// Load an input state file @@ -204,6 +202,8 @@ int colvarscript::run(int objc, unsigned char *const objv[]) proxy->output_prefix() = obj_to_str(objv[2]); int error = 0; error |= colvars->setup_output(); + error |= colvars->write_restart_file(colvars->output_prefix()+ + ".colvars.state"); error |= colvars->write_output_files(); return error ? COLVARSCRIPT_ERROR : COLVARS_OK; } @@ -255,6 +255,10 @@ int colvarscript::run(int objc, unsigned char *const objv[]) } } + if (cmd == "help") { + return exec_command(cv_help, NULL, objc, objv); + } + result = "Syntax error\n" + help_string(); return COLVARSCRIPT_ERROR; } @@ -269,6 +273,11 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) return COLVARS_OK; } + if (subcmd == "run_ave") { + result = (cv->run_ave()).to_simple_string(); + return COLVARS_OK; + } + if (subcmd == "width") { result = cvm::to_str(cv->width, 0, cvm::cv_prec); return COLVARS_OK; @@ -295,7 +304,9 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) // colvar destructor is tasked with the cleanup delete cv; // TODO this could be done by the destructors - colvars->write_traj_label(*(colvars->cv_traj_os)); + if (colvars->cv_traj_os != NULL) { + colvars->write_traj_label(*(colvars->cv_traj_os)); + } return COLVARS_OK; } @@ -374,7 +385,6 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) int colvarscript::proc_bias(colvarbias *b, int objc, unsigned char *const objv[]) { - std::string const key(obj_to_str(objv[0])); std::string const subcmd(obj_to_str(objv[2])); if (subcmd == "energy") { @@ -425,7 +435,9 @@ int colvarscript::proc_bias(colvarbias *b, int objc, unsigned char *const objv[] // the bias destructor takes care of the cleanup at cvm level delete b; // TODO this could be done by the destructors - colvars->write_traj_label(*(colvars->cv_traj_os)); + if (colvars->cv_traj_os != NULL) { + colvars->write_traj_label(*(colvars->cv_traj_os)); + } return COLVARS_OK; } @@ -472,7 +484,7 @@ int colvarscript::proc_features(colvardeps *obj, } if ((subcmd == "get") || (subcmd == "set")) { - std::vector &features = obj->features(); + std::vector const &features = obj->features(); std::string const req_feature(obj_to_str(objv[3])); colvardeps::feature *f = NULL; int fid = 0; @@ -528,7 +540,7 @@ int colvarscript::proc_features(colvardeps *obj, } -std::string colvarscript::help_string() +std::string colvarscript::help_string() const { std::string buf; buf = "Usage: cv [args...]\n\ @@ -538,7 +550,7 @@ Managing the Colvars module:\n\ config -- read configuration from the given string\n\ reset -- delete all internal configuration\n\ delete -- delete this Colvars module instance\n\ - version -- return version of colvars code\n\ + version -- return version of Colvars code\n\ \n\ Input and output:\n\ list -- return a list of all variables\n\ @@ -564,6 +576,8 @@ Accessing collective variables:\n\ colvar type -- return the type of colvar \n\ colvar delete -- delete colvar \n\ colvar addforce -- apply given force on colvar \n\ + colvar getappliedforce -- return applied force of colvar \n\ + colvar gettotalforce -- return total force of colvar \n\ colvar getconfig -- return config string of colvar \n\ colvar cvcflags -- enable or disable cvcs according to 0/1 flags\n\ colvar get -- get the value of the colvar feature \n\ diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h index 94d451809c..39cd089340 100644 --- a/lib/colvars/colvarscript.h +++ b/lib/colvars/colvarscript.h @@ -8,21 +8,27 @@ // Colvars repository at GitHub. #ifndef COLVARSCRIPT_H -#define COLVARSCRIPT_H +//#define COLVARSCRIPT_H // Delay definition until later #include +#include +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarbias.h" #include "colvarproxy.h" + // Only these error values are part of the scripting interface #define COLVARSCRIPT_ERROR -1 #define COLVARSCRIPT_OK 0 + class colvarscript { private: + colvarproxy *proxy; colvarmodule *colvars; @@ -35,16 +41,93 @@ public: colvarscript(colvarproxy * p); inline ~colvarscript() {} - /// If an error is caught by the proxy through fatal_error(), this is set to COLVARSCRIPT_ERROR + /// If an error is caught by the proxy through fatal_error(), this is set to + /// COLVARSCRIPT_ERROR int proxy_error; - /// If an error is returned by one of the methods, it should set this to the error message + /// If an error is returned by one of the methods, it should set this to the + /// error message std::string result; /// Run script command with given positional arguments (objects) int run(int objc, unsigned char *const objv[]); + /// Set the return value of the script command to the given string + inline void set_str_result(std::string const &s) + { + result = s; + } + + /// Build and return a short help + std::string help_string(void) const; + + /// Use scripting language to get the string representation of an object + inline char const *obj_to_str(unsigned char *const obj) + { + return cvm::proxy->script_obj_to_str(obj); + } + + enum command { + cv_help, + cv_version, + cv_config, + cv_configfile, + cv_reset, + cv_delete, + cv_list, + cv_list_biases, + cv_load, + cv_save, + cv_update, + cv_addenergy, + cv_getenergy, + cv_printframe, + cv_printframelabels, + cv_frame, + cv_colvar, + cv_colvar_value, + cv_colvar_update, + cv_colvar_type, + cv_colvar_delete, + cv_colvar_addforce, + cv_colvar_getappliedforce, + cv_colvar_gettotalforce, + cv_colvar_cvcflags, + cv_colvar_getconfig, + cv_colvar_get, + cv_colvar_set, + cv_bias, + cv_bias_energy, + cv_bias_update, + cv_bias_delete, + cv_bias_getconfig, + cv_bias_get, + cv_bias_set, + cv_n_commands + }; + + /// Execute a script command + inline int exec_command(command c, + void *pobj, + int objc, unsigned char * const *objv) + { + return (*(comm_fns[c]))(pobj, objc, objv); + } + + /// Get help for a command (TODO reformat for each language?) + inline std::string command_help(colvarscript::command c) const + { + return comm_help[c]; + } + + /// Clear all object results + inline void clear_results() + { + result.clear(); + } + private: + /// Run subcommands on colvar int proc_colvar(colvar *cv, int argc, unsigned char *const argv[]); @@ -55,17 +138,146 @@ private: int proc_features(colvardeps *obj, int argc, unsigned char *const argv[]); - /// Build and return a short help - std::string help_string(void); + /// Internal identifiers of command strings + std::map comm_str_map; -public: + /// Help strings for each command + std::vector comm_help; - inline char const *obj_to_str(unsigned char *const obj) - { - return cvm::proxy->script_obj_to_str(obj); - } + /// Number of arguments for each command + std::vector comm_n_args; + + /// Arguments for each command + std::vector< std::vector > comm_args; + + /// Implementations of each command + std::vector comm_fns; }; +/// Get a pointer to the main colvarscript object +inline static colvarscript *colvarscript_obj() +{ + return cvm::main()->proxy->script; +} + +/// Get a pointer to the colvar object pointed to by pobj +inline static colvar *colvar_obj(void *pobj) +{ + return reinterpret_cast(pobj); +} + +/// Get a pointer to the colvarbias object pointed to by pobj +inline static colvarbias *colvarbias_obj(void *pobj) +{ + return reinterpret_cast(pobj); +} + + +#define CVSCRIPT_COMM_FNAME(COMM) cvscript_ ## COMM + +#define CVSCRIPT_COMM_PROTO(COMM) \ + int CVSCRIPT_COMM_FNAME(COMM)(void *, int, unsigned char *const *); + +#define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \ + CVSCRIPT_COMM_PROTO(COMM) + +#undef COLVARSCRIPT_H +#endif // #ifndef COLVARSCRIPT_H + + +#ifdef COLVARSCRIPT_CPP +#define CVSCRIPT_COMM_FN(COMM,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \ + int CVSCRIPT_COMM_FNAME(COMM)(void *pobj, \ + int objc, unsigned char *const objv[]) \ + { \ + colvarscript *script = colvarscript_obj(); \ + script->clear_results(); \ + if (objc < 2+N_ARGS_MIN) /* "cv" and "COMM" are 1st and 2nd */ { \ + script->set_str_result("Missing arguments\n" + \ + script->command_help(colvarscript::COMM)); \ + return COLVARSCRIPT_ERROR; \ + } \ + if (objc > 2+N_ARGS_MAX) { \ + script->set_str_result("Too many arguments\n" + \ + script->command_help(colvarscript::COMM)); \ + return COLVARSCRIPT_ERROR; \ + } \ + FN_BODY; \ + } +#undef CVSCRIPT +#define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \ + CVSCRIPT_COMM_FN(COMM,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) +#endif // #ifdef COLVARSCRIPT_CPP + + +#ifdef COLVARSCRIPT_INIT_FN +#define CVSCRIPT_COMM_INIT(COMM,HELP,ARGS) { \ + comm_str_map[#COMM] = COMM; \ + comm_help[COMM] = HELP; \ + comm_fns[COMM] = &(CVSCRIPT_COMM_FNAME(COMM)); \ + } +#undef CVSCRIPT +#define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \ + CVSCRIPT_COMM_INIT(COMM,HELP,ARGS) #endif + + +#if !defined(COLVARSCRIPT_H) || defined(COLVARSCRIPT_INIT_FN) +#define COLVARSCRIPT_H + +#ifndef COLVARSCRIPT_INIT_FN +#ifdef __cplusplus +extern "C" { +#endif +#endif + + // Add optional arguments for command-specific help? + CVSCRIPT(cv_help, + "Print the help message", + 0, 0, + {}, + script->set_str_result(script->help_string()); + return COLVARS_OK; + ) + + CVSCRIPT(cv_config, + "Read configuration from the given string", + 1, 1, + { "conf (str) - Configuration string" }, + std::string const conf(script->obj_to_str(objv[2])); + if (cvm::main()->read_config_string(conf) == COLVARS_OK) { + return COLVARS_OK; + } + script->set_str_result("Error parsing configuration string"); + return COLVARSCRIPT_ERROR; + ) + + CVSCRIPT(cv_addenergy, + "Add an energy to the MD engine", + 1, 1, + { "E (float) - Amount of energy to add" }, + cvm::main()->total_bias_energy += + strtod(script->obj_to_str(objv[2]), NULL); + return COLVARS_OK; + ) + + CVSCRIPT(cv_getenergy, + "Get the current Colvars energy", + 1, 1, + { "E (float) - Store the energy in this variable" }, + double *energy = reinterpret_cast(objv[2]); + *energy = cvm::main()->total_bias_energy; + return COLVARS_OK; + ) + +#ifndef COLVARSCRIPT_INIT_FN +#ifdef __cplusplus +} // extern "C" +#endif +#endif + +#undef CVSCRIPT + +#endif // #ifndef COLVARSCRIPT_H diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp index 5200d4d041..b604606d46 100644 --- a/lib/colvars/colvartypes.cpp +++ b/lib/colvars/colvartypes.cpp @@ -19,6 +19,17 @@ bool colvarmodule::rotation::monitor_crossings = false; cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-02; +/// Numerical recipes diagonalization +static int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot); + +/// Eigenvector sort +static int eigsrt(cvm::real *d, cvm::real **v); + +/// Transpose the matrix +static int transpose(cvm::real **v); + + + std::string cvm::rvector::to_simple_string() const { std::ostringstream os; @@ -286,7 +297,12 @@ void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d &S, // diagonalize int jac_nrot = 0; - jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot); + if (jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot) != + COLVARS_OK) { + cvm::error("Too many iterations in routine jacobi.\n" + "This is usually the result of an ill-defined set of atoms for " + "rotational alignment (RMSD, rotateReference, etc).\n"); + } eigsrt(S_eigval.c_array(), S_eigvec.c_array()); // jacobi saves eigenvectors by columns transpose(S_eigvec.c_array()); @@ -296,7 +312,7 @@ void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d &S, cvm::real norm2 = 0.0; size_t i; for (i = 0; i < 4; i++) { - norm2 += std::pow(S_eigvec[ie][i], int(2)); + norm2 += S_eigvec[ie][i] * S_eigvec[ie][i]; } cvm::real const norm = std::sqrt(norm2); for (i = 0; i < 4; i++) { @@ -528,7 +544,7 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector co #define n 4 -void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) +int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) { int j,iq,ip,i; cvm::real tresh,theta,tau,t,sm,s,h,g,c; @@ -554,7 +570,7 @@ void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) sm += std::fabs(a[ip][iq]); } if (sm == 0.0) { - return; + return COLVARS_OK; } if (i < 4) tresh=0.2*sm/(n*n); @@ -606,10 +622,11 @@ void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) z[ip]=0.0; } } - cvm::error("Too many iterations in routine jacobi.\n"); + return COLVARS_ERROR; } -void eigsrt(cvm::real *d, cvm::real **v) + +int eigsrt(cvm::real *d, cvm::real **v) { int k,j,i; cvm::real p; @@ -628,9 +645,11 @@ void eigsrt(cvm::real *d, cvm::real **v) } } } + return COLVARS_OK; } -void transpose(cvm::real **v) + +int transpose(cvm::real **v) { cvm::real p; int i,j; @@ -641,6 +660,7 @@ void transpose(cvm::real **v) v[j][i]=p; } } + return COLVARS_OK; } #undef n diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 17c09a5095..97257d18ad 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -705,7 +705,7 @@ public: { std::stringstream stream(s); size_t i = 0; - while ((stream >> data[i]) && (i < data.size())) { + while ((i < data.size()) && (stream >> data[i])) { i++; } if (i < data.size()) { @@ -1020,16 +1020,6 @@ inline cvm::rvector operator * (cvm::rmatrix const &m, } -/// Numerical recipes diagonalization -void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot); - -/// Eigenvector sort -void eigsrt(cvm::real *d, cvm::real **v); - -/// Transpose the matrix -void transpose(cvm::real **v); - - /// \brief 1-dimensional vector of real numbers with four components and diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index 7b498be6d6..312d101603 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -570,6 +570,50 @@ colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const } +/// Return the midpoint between x1 and x2, optionally weighted by lambda +/// (which must be between 0.0 and 1.0) +colvarvalue const colvarvalue::interpolate(colvarvalue const &x1, + colvarvalue const &x2, + cvm::real const lambda) +{ + colvarvalue::check_types(x1, x2); + + if ((lambda < 0.0) || (lambda > 1.0)) { + cvm::error("Error: trying to interpolate between two colvarvalues with a " + "lamdba outside [0:1].\n", BUG_ERROR); + } + + colvarvalue interp = ((1.0-lambda)*x1 + lambda*x2); + cvm::real const d2 = x1.dist2(x2); + + switch (x1.type()) { + case colvarvalue::type_scalar: + case colvarvalue::type_3vector: + case colvarvalue::type_vector: + case colvarvalue::type_unit3vectorderiv: + case colvarvalue::type_quaternionderiv: + return interp; + break; + case colvarvalue::type_unit3vector: + case colvarvalue::type_quaternion: + if (interp.norm()/std::sqrt(d2) < 1.0e-6) { + cvm::error("Error: interpolation between "+cvm::to_str(x1)+" and "+ + cvm::to_str(x2)+" with lambda = "+cvm::to_str(lambda)+ + " is undefined: result = "+cvm::to_str(interp)+"\n", + INPUT_ERROR); + } + interp.apply_constraints(); + return interp; + break; + case colvarvalue::type_notset: + default: + x1.undef_op(); + break; + } + return colvarvalue(colvarvalue::type_notset); +} + + std::string colvarvalue::to_simple_string() const { switch (type()) { diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index fce0e1a970..41759e92b0 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -193,6 +193,12 @@ public: /// Derivative with respect to this \link colvarvalue \endlink of the square distance colvarvalue dist2_grad(colvarvalue const &x2) const; + /// Return the midpoint between x1 and x2, optionally weighted by lambda + /// (which must be between 0.0 and 1.0) + static colvarvalue const interpolate(colvarvalue const &x1, + colvarvalue const &x2, + cvm::real const lambda = 0.5); + /// Assignment operator (type of x is checked) colvarvalue & operator = (colvarvalue const &x); @@ -285,10 +291,10 @@ public: cvm::real & operator [] (int const i); /// Ensure that the two types are the same within a binary operator - int static check_types(colvarvalue const &x1, colvarvalue const &x2); + static int check_types(colvarvalue const &x1, colvarvalue const &x2); /// Ensure that the two types are the same within an assignment, or that the left side is type_notset - int static check_types_assign(Type const &vt1, Type const &vt2); + static int check_types_assign(Type const &vt1, Type const &vt2); /// Undefined operation void undef_op() const; @@ -317,14 +323,14 @@ public: /// \brief Optimized routine for the inner product of one collective /// variable with an array - void static inner_opt(colvarvalue const &x, + static void inner_opt(colvarvalue const &x, std::vector::iterator &xv, std::vector::iterator const &xv_end, std::vector::iterator &result); /// \brief Optimized routine for the inner product of one collective /// variable with an array - void static inner_opt(colvarvalue const &x, + static void inner_opt(colvarvalue const &x, std::list::iterator &xv, std::list::iterator const &xv_end, std::vector::iterator &result); @@ -332,14 +338,14 @@ public: /// \brief Optimized routine for the second order Legendre /// polynomial, (3cos^2(w)-1)/2, of one collective variable with an /// array - void static p2leg_opt(colvarvalue const &x, + static void p2leg_opt(colvarvalue const &x, std::vector::iterator &xv, std::vector::iterator const &xv_end, std::vector::iterator &result); /// \brief Optimized routine for the second order Legendre /// polynomial of one collective variable with an array - void static p2leg_opt(colvarvalue const &x, + static void p2leg_opt(colvarvalue const &x, std::list::iterator &xv, std::list::iterator const &xv_end, std::vector::iterator &result); diff --git a/lib/colvars/lepton/include/Lepton.h b/lib/colvars/lepton/include/Lepton.h new file mode 100644 index 0000000000..22edcb3ff9 --- /dev/null +++ b/lib/colvars/lepton/include/Lepton.h @@ -0,0 +1,43 @@ +#ifndef LEPTON_H_ +#define LEPTON_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/CompiledExpression.h" +#include "lepton/CustomFunction.h" +#include "lepton/ExpressionProgram.h" +#include "lepton/ExpressionTreeNode.h" +#include "lepton/Operation.h" +#include "lepton/ParsedExpression.h" +#include "lepton/Parser.h" + +#endif /*LEPTON_H_*/ diff --git a/lib/colvars/lepton/include/lepton/CompiledExpression.h b/lib/colvars/lepton/include/lepton/CompiledExpression.h new file mode 100644 index 0000000000..67442e0cf5 --- /dev/null +++ b/lib/colvars/lepton/include/lepton/CompiledExpression.h @@ -0,0 +1,113 @@ +#ifndef LEPTON_COMPILED_EXPRESSION_H_ +#define LEPTON_COMPILED_EXPRESSION_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2013-2016 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "ExpressionTreeNode.h" +#include "windowsIncludes.h" +#include +#include +#include +#include +#include +#ifdef LEPTON_USE_JIT + #include "asmjit.h" +#endif + +namespace Lepton { + +class Operation; +class ParsedExpression; + +/** + * A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate + * it many times as quickly as possible. You should treat it as an opaque object; none of the internal representation + * is visible. + * + * A CompiledExpression is created by calling createCompiledExpression() on a ParsedExpression. + * + * WARNING: CompiledExpression is NOT thread safe. You should never access a CompiledExpression from two threads at + * the same time. + */ + +class LEPTON_EXPORT CompiledExpression { +public: + CompiledExpression(); + CompiledExpression(const CompiledExpression& expression); + ~CompiledExpression(); + CompiledExpression& operator=(const CompiledExpression& expression); + /** + * Get the names of all variables used by this expression. + */ + const std::set& getVariables() const; + /** + * Get a reference to the memory location where the value of a particular variable is stored. This can be used + * to set the value of the variable before calling evaluate(). + */ + double& getVariableReference(const std::string& name); + /** + * You can optionally specify the memory locations from which the values of variables should be read. + * This is useful, for example, when several expressions all use the same variable. You can then set + * the value of that variable in one place, and it will be seen by all of them. + */ + void setVariableLocations(std::map& variableLocations); + /** + * Evaluate the expression. The values of all variables should have been set before calling this. + */ + double evaluate() const; +private: + friend class ParsedExpression; + CompiledExpression(const ParsedExpression& expression); + void compileExpression(const ExpressionTreeNode& node, std::vector >& temps); + int findTempIndex(const ExpressionTreeNode& node, std::vector >& temps); + std::map variablePointers; + std::vector > variablesToCopy; + std::vector > arguments; + std::vector target; + std::vector operation; + std::map variableIndices; + std::set variableNames; + mutable std::vector workspace; + mutable std::vector argValues; + std::map dummyVariables; + void* jitCode; +#ifdef LEPTON_USE_JIT + void generateJitCode(); + void generateSingleArgCall(asmjit::X86Compiler& c, asmjit::X86XmmVar& dest, asmjit::X86XmmVar& arg, double (*function)(double)); + std::vector constants; + asmjit::JitRuntime runtime; +#endif +}; + +} // namespace Lepton + +#endif /*LEPTON_COMPILED_EXPRESSION_H_*/ diff --git a/lib/colvars/lepton/include/lepton/CustomFunction.h b/lib/colvars/lepton/include/lepton/CustomFunction.h new file mode 100644 index 0000000000..5c5586105f --- /dev/null +++ b/lib/colvars/lepton/include/lepton/CustomFunction.h @@ -0,0 +1,77 @@ +#ifndef LEPTON_CUSTOM_FUNCTION_H_ +#define LEPTON_CUSTOM_FUNCTION_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "windowsIncludes.h" + +namespace Lepton { + +/** + * This class is the interface for defining your own function that may be included in expressions. + * To use it, create a concrete subclass that implements all of the virtual methods for each new function + * you want to define. Then when you call Parser::parse() to parse an expression, pass a map of + * function names to CustomFunction objects. + */ + +class LEPTON_EXPORT CustomFunction { +public: + virtual ~CustomFunction() { + } + /** + * Get the number of arguments this function expects. + */ + virtual int getNumArguments() const = 0; + /** + * Evaluate the function. + * + * @param arguments the array of argument values + */ + virtual double evaluate(const double* arguments) const = 0; + /** + * Evaluate a derivative of the function. + * + * @param arguments the array of argument values + * @param derivOrder an array specifying the number of times the function has been differentiated + * with respect to each of its arguments. For example, the array {0, 2} indicates + * a second derivative with respect to the second argument. + */ + virtual double evaluateDerivative(const double* arguments, const int* derivOrder) const = 0; + /** + * Create a new duplicate of this object on the heap using the "new" operator. + */ + virtual CustomFunction* clone() const = 0; +}; + +} // namespace Lepton + +#endif /*LEPTON_CUSTOM_FUNCTION_H_*/ diff --git a/lib/colvars/lepton/include/lepton/Exception.h b/lib/colvars/lepton/include/lepton/Exception.h new file mode 100644 index 0000000000..5ad55714d1 --- /dev/null +++ b/lib/colvars/lepton/include/lepton/Exception.h @@ -0,0 +1,59 @@ +#ifndef LEPTON_EXCEPTION_H_ +#define LEPTON_EXCEPTION_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include +#include + +namespace Lepton { + +/** + * This class is used for all exceptions thrown by Lepton. + */ + +class Exception : public std::exception { +public: + Exception(const std::string& message) : message(message) { + } + ~Exception() throw() { + } + const char* what() const throw() { + return message.c_str(); + } +private: + std::string message; +}; + +} // namespace Lepton + +#endif /*LEPTON_EXCEPTION_H_*/ diff --git a/lib/colvars/lepton/include/lepton/ExpressionProgram.h b/lib/colvars/lepton/include/lepton/ExpressionProgram.h new file mode 100644 index 0000000000..94d37f471d --- /dev/null +++ b/lib/colvars/lepton/include/lepton/ExpressionProgram.h @@ -0,0 +1,95 @@ +#ifndef LEPTON_EXPRESSION_PROGRAM_H_ +#define LEPTON_EXPRESSION_PROGRAM_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "ExpressionTreeNode.h" +#include "windowsIncludes.h" +#include +#include +#include + +namespace Lepton { + +class ParsedExpression; + +/** + * An ExpressionProgram is a linear sequence of Operations for evaluating an expression. The evaluation + * is done with a stack. The arguments to each Operation are first taken off the stack in order, then it is + * evaluated and the result is pushed back onto the stack. At the end, the stack contains a single value, + * which is the value of the expression. + * + * An ExpressionProgram is created by calling createProgram() on a ParsedExpression. + */ + +class LEPTON_EXPORT ExpressionProgram { +public: + ExpressionProgram(); + ExpressionProgram(const ExpressionProgram& program); + ~ExpressionProgram(); + ExpressionProgram& operator=(const ExpressionProgram& program); + /** + * Get the number of Operations that make up this program. + */ + int getNumOperations() const; + /** + * Get an Operation in this program. + */ + const Operation& getOperation(int index) const; + /** + * Get the size of the stack needed to execute this program. This is the largest number of elements present + * on the stack at any point during evaluation. + */ + int getStackSize() const; + /** + * Evaluate the expression. If the expression involves any variables, this method will throw an exception. + */ + double evaluate() const; + /** + * Evaluate the expression. + * + * @param variables a map specifying the values of all variables that appear in the expression. If any + * variable appears in the expression but is not included in this map, an exception + * will be thrown. + */ + double evaluate(const std::map& variables) const; +private: + friend class ParsedExpression; + ExpressionProgram(const ParsedExpression& expression); + void buildProgram(const ExpressionTreeNode& node); + std::vector operations; + int maxArgs, stackSize; +}; + +} // namespace Lepton + +#endif /*LEPTON_EXPRESSION_PROGRAM_H_*/ diff --git a/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h b/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h new file mode 100644 index 0000000000..bf3a9a0902 --- /dev/null +++ b/lib/colvars/lepton/include/lepton/ExpressionTreeNode.h @@ -0,0 +1,105 @@ +#ifndef LEPTON_EXPRESSION_TREE_NODE_H_ +#define LEPTON_EXPRESSION_TREE_NODE_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "windowsIncludes.h" +#include +#include + +namespace Lepton { + +class Operation; + +/** + * This class represents a node in the abstract syntax tree representation of an expression. + * Each node is defined by an Operation and a set of children. When the expression is + * evaluated, each child is first evaluated in order, then the resulting values are passed + * as the arguments to the Operation's evaluate() method. + */ + +class LEPTON_EXPORT ExpressionTreeNode { +public: + /** + * Create a new ExpressionTreeNode. + * + * @param operation the operation for this node. The ExpressionTreeNode takes over ownership + * of this object, and deletes it when the node is itself deleted. + * @param children the children of this node + */ + ExpressionTreeNode(Operation* operation, const std::vector& children); + /** + * Create a new ExpressionTreeNode with two children. + * + * @param operation the operation for this node. The ExpressionTreeNode takes over ownership + * of this object, and deletes it when the node is itself deleted. + * @param child1 the first child of this node + * @param child2 the second child of this node + */ + ExpressionTreeNode(Operation* operation, const ExpressionTreeNode& child1, const ExpressionTreeNode& child2); + /** + * Create a new ExpressionTreeNode with one child. + * + * @param operation the operation for this node. The ExpressionTreeNode takes over ownership + * of this object, and deletes it when the node is itself deleted. + * @param child the child of this node + */ + ExpressionTreeNode(Operation* operation, const ExpressionTreeNode& child); + /** + * Create a new ExpressionTreeNode with no children. + * + * @param operation the operation for this node. The ExpressionTreeNode takes over ownership + * of this object, and deletes it when the node is itself deleted. + */ + ExpressionTreeNode(Operation* operation); + ExpressionTreeNode(const ExpressionTreeNode& node); + ExpressionTreeNode(); + ~ExpressionTreeNode(); + bool operator==(const ExpressionTreeNode& node) const; + bool operator!=(const ExpressionTreeNode& node) const; + ExpressionTreeNode& operator=(const ExpressionTreeNode& node); + /** + * Get the Operation performed by this node. + */ + const Operation& getOperation() const; + /** + * Get this node's child nodes. + */ + const std::vector& getChildren() const; +private: + Operation* operation; + std::vector children; +}; + +} // namespace Lepton + +#endif /*LEPTON_EXPRESSION_TREE_NODE_H_*/ diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h new file mode 100644 index 0000000000..f7a8b78163 --- /dev/null +++ b/lib/colvars/lepton/include/lepton/Operation.h @@ -0,0 +1,1165 @@ +#ifndef LEPTON_OPERATION_H_ +#define LEPTON_OPERATION_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009-2015 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "windowsIncludes.h" +#include "CustomFunction.h" +#include "Exception.h" +#include +#include +#include +#include +#include +#include + +namespace Lepton { + +class ExpressionTreeNode; + +/** + * An Operation represents a single step in the evaluation of an expression, such as a function, + * an operator, or a constant value. Each Operation takes some number of values as arguments + * and produces a single value. + * + * This is an abstract class with subclasses for specific operations. + */ + +class LEPTON_EXPORT Operation { +public: + virtual ~Operation() { + } + /** + * This enumeration lists all Operation subclasses. This is provided so that switch statements + * can be used when processing or analyzing parsed expressions. + */ + enum Id {CONSTANT, VARIABLE, CUSTOM, ADD, SUBTRACT, MULTIPLY, DIVIDE, POWER, NEGATE, SQRT, EXP, LOG, + SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, SQUARE, CUBE, RECIPROCAL, + ADD_CONSTANT, MULTIPLY_CONSTANT, POWER_CONSTANT, MIN, MAX, ABS, FLOOR, CEIL, SELECT}; + /** + * Get the name of this Operation. + */ + virtual std::string getName() const = 0; + /** + * Get this Operation's ID. + */ + virtual Id getId() const = 0; + /** + * Get the number of arguments this operation expects. + */ + virtual int getNumArguments() const = 0; + /** + * Create a clone of this Operation. + */ + virtual Operation* clone() const = 0; + /** + * Perform the computation represented by this operation. + * + * @param args the array of arguments + * @param variables a map containing the values of all variables + * @return the result of performing the computation. + */ + virtual double evaluate(double* args, const std::map& variables) const = 0; + /** + * Return an ExpressionTreeNode which represents the analytic derivative of this Operation with respect to a variable. + * + * @param children the child nodes + * @param childDerivs the derivatives of the child nodes with respect to the variable + * @param variable the variable with respect to which the derivate should be taken + */ + virtual ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const = 0; + /** + * Get whether this operation should be displayed with infix notation. + */ + virtual bool isInfixOperator() const { + return false; + } + /** + * Get whether this is a symmetric binary operation, such that exchanging its arguments + * does not affect the result. + */ + virtual bool isSymmetric() const { + return false; + } + virtual bool operator!=(const Operation& op) const { + return op.getId() != getId(); + } + virtual bool operator==(const Operation& op) const { + return !(*this != op); + } + class Constant; + class Variable; + class Custom; + class Add; + class Subtract; + class Multiply; + class Divide; + class Power; + class Negate; + class Sqrt; + class Exp; + class Log; + class Sin; + class Cos; + class Sec; + class Csc; + class Tan; + class Cot; + class Asin; + class Acos; + class Atan; + class Sinh; + class Cosh; + class Tanh; + class Erf; + class Erfc; + class Step; + class Delta; + class Square; + class Cube; + class Reciprocal; + class AddConstant; + class MultiplyConstant; + class PowerConstant; + class Min; + class Max; + class Abs; + class Floor; + class Ceil; + class Select; +}; + +class LEPTON_EXPORT Operation::Constant : public Operation { +public: + Constant(double value) : value(value) { + } + std::string getName() const { + std::stringstream name; + name << value; + return name.str(); + } + Id getId() const { + return CONSTANT; + } + int getNumArguments() const { + return 0; + } + Operation* clone() const { + return new Constant(value); + } + double evaluate(double* args, const std::map& variables) const { + return value; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + double getValue() const { + return value; + } + bool operator!=(const Operation& op) const { + const Constant* o = dynamic_cast(&op); + return (o == NULL || o->value != value); + } +private: + double value; +}; + +class LEPTON_EXPORT Operation::Variable : public Operation { +public: + Variable(const std::string& name) : name(name) { + } + std::string getName() const { + return name; + } + Id getId() const { + return VARIABLE; + } + int getNumArguments() const { + return 0; + } + Operation* clone() const { + return new Variable(name); + } + double evaluate(double* args, const std::map& variables) const { + std::map::const_iterator iter = variables.find(name); + if (iter == variables.end()) + throw Exception("No value specified for variable "+name); + return iter->second; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + bool operator!=(const Operation& op) const { + const Variable* o = dynamic_cast(&op); + return (o == NULL || o->name != name); + } +private: + std::string name; +}; + +class LEPTON_EXPORT Operation::Custom : public Operation { +public: + Custom(const std::string& name, CustomFunction* function) : name(name), function(function), isDerivative(false), derivOrder(function->getNumArguments(), 0) { + } + Custom(const Custom& base, int derivIndex) : name(base.name), function(base.function->clone()), isDerivative(true), derivOrder(base.derivOrder) { + derivOrder[derivIndex]++; + } + ~Custom() { + delete function; + } + std::string getName() const { + return name; + } + Id getId() const { + return CUSTOM; + } + int getNumArguments() const { + return function->getNumArguments(); + } + Operation* clone() const { + Custom* clone = new Custom(name, function->clone()); + clone->isDerivative = isDerivative; + clone->derivOrder = derivOrder; + return clone; + } + double evaluate(double* args, const std::map& variables) const { + if (isDerivative) + return function->evaluateDerivative(args, &derivOrder[0]); + return function->evaluate(args); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + const std::vector& getDerivOrder() const { + return derivOrder; + } + bool operator!=(const Operation& op) const { + const Custom* o = dynamic_cast(&op); + return (o == NULL || o->name != name || o->isDerivative != isDerivative || o->derivOrder != derivOrder); + } +private: + std::string name; + CustomFunction* function; + bool isDerivative; + std::vector derivOrder; +}; + +class LEPTON_EXPORT Operation::Add : public Operation { +public: + Add() { + } + std::string getName() const { + return "+"; + } + Id getId() const { + return ADD; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Add(); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]+args[1]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + bool isInfixOperator() const { + return true; + } + bool isSymmetric() const { + return true; + } +}; + +class LEPTON_EXPORT Operation::Subtract : public Operation { +public: + Subtract() { + } + std::string getName() const { + return "-"; + } + Id getId() const { + return SUBTRACT; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Subtract(); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]-args[1]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + bool isInfixOperator() const { + return true; + } +}; + +class LEPTON_EXPORT Operation::Multiply : public Operation { +public: + Multiply() { + } + std::string getName() const { + return "*"; + } + Id getId() const { + return MULTIPLY; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Multiply(); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]*args[1]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + bool isInfixOperator() const { + return true; + } + bool isSymmetric() const { + return true; + } +}; + +class LEPTON_EXPORT Operation::Divide : public Operation { +public: + Divide() { + } + std::string getName() const { + return "/"; + } + Id getId() const { + return DIVIDE; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Divide(); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]/args[1]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + bool isInfixOperator() const { + return true; + } +}; + +class LEPTON_EXPORT Operation::Power : public Operation { +public: + Power() { + } + std::string getName() const { + return "^"; + } + Id getId() const { + return POWER; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Power(); + } + double evaluate(double* args, const std::map& variables) const { + return std::pow(args[0], args[1]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + bool isInfixOperator() const { + return true; + } +}; + +class LEPTON_EXPORT Operation::Negate : public Operation { +public: + Negate() { + } + std::string getName() const { + return "-"; + } + Id getId() const { + return NEGATE; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Negate(); + } + double evaluate(double* args, const std::map& variables) const { + return -args[0]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Sqrt : public Operation { +public: + Sqrt() { + } + std::string getName() const { + return "sqrt"; + } + Id getId() const { + return SQRT; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Sqrt(); + } + double evaluate(double* args, const std::map& variables) const { + return std::sqrt(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Exp : public Operation { +public: + Exp() { + } + std::string getName() const { + return "exp"; + } + Id getId() const { + return EXP; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Exp(); + } + double evaluate(double* args, const std::map& variables) const { + return std::exp(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Log : public Operation { +public: + Log() { + } + std::string getName() const { + return "log"; + } + Id getId() const { + return LOG; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Log(); + } + double evaluate(double* args, const std::map& variables) const { + return std::log(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Sin : public Operation { +public: + Sin() { + } + std::string getName() const { + return "sin"; + } + Id getId() const { + return SIN; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Sin(); + } + double evaluate(double* args, const std::map& variables) const { + return std::sin(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Cos : public Operation { +public: + Cos() { + } + std::string getName() const { + return "cos"; + } + Id getId() const { + return COS; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Cos(); + } + double evaluate(double* args, const std::map& variables) const { + return std::cos(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Sec : public Operation { +public: + Sec() { + } + std::string getName() const { + return "sec"; + } + Id getId() const { + return SEC; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Sec(); + } + double evaluate(double* args, const std::map& variables) const { + return 1.0/std::cos(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Csc : public Operation { +public: + Csc() { + } + std::string getName() const { + return "csc"; + } + Id getId() const { + return CSC; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Csc(); + } + double evaluate(double* args, const std::map& variables) const { + return 1.0/std::sin(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Tan : public Operation { +public: + Tan() { + } + std::string getName() const { + return "tan"; + } + Id getId() const { + return TAN; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Tan(); + } + double evaluate(double* args, const std::map& variables) const { + return std::tan(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Cot : public Operation { +public: + Cot() { + } + std::string getName() const { + return "cot"; + } + Id getId() const { + return COT; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Cot(); + } + double evaluate(double* args, const std::map& variables) const { + return 1.0/std::tan(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Asin : public Operation { +public: + Asin() { + } + std::string getName() const { + return "asin"; + } + Id getId() const { + return ASIN; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Asin(); + } + double evaluate(double* args, const std::map& variables) const { + return std::asin(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Acos : public Operation { +public: + Acos() { + } + std::string getName() const { + return "acos"; + } + Id getId() const { + return ACOS; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Acos(); + } + double evaluate(double* args, const std::map& variables) const { + return std::acos(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Atan : public Operation { +public: + Atan() { + } + std::string getName() const { + return "atan"; + } + Id getId() const { + return ATAN; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Atan(); + } + double evaluate(double* args, const std::map& variables) const { + return std::atan(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Sinh : public Operation { +public: + Sinh() { + } + std::string getName() const { + return "sinh"; + } + Id getId() const { + return SINH; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Sinh(); + } + double evaluate(double* args, const std::map& variables) const { + return std::sinh(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Cosh : public Operation { +public: + Cosh() { + } + std::string getName() const { + return "cosh"; + } + Id getId() const { + return COSH; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Cosh(); + } + double evaluate(double* args, const std::map& variables) const { + return std::cosh(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Tanh : public Operation { +public: + Tanh() { + } + std::string getName() const { + return "tanh"; + } + Id getId() const { + return TANH; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Tanh(); + } + double evaluate(double* args, const std::map& variables) const { + return std::tanh(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Erf : public Operation { +public: + Erf() { + } + std::string getName() const { + return "erf"; + } + Id getId() const { + return ERF; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Erf(); + } + double evaluate(double* args, const std::map& variables) const; + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Erfc : public Operation { +public: + Erfc() { + } + std::string getName() const { + return "erfc"; + } + Id getId() const { + return ERFC; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Erfc(); + } + double evaluate(double* args, const std::map& variables) const; + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Step : public Operation { +public: + Step() { + } + std::string getName() const { + return "step"; + } + Id getId() const { + return STEP; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Step(); + } + double evaluate(double* args, const std::map& variables) const { + return (args[0] >= 0.0 ? 1.0 : 0.0); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Delta : public Operation { +public: + Delta() { + } + std::string getName() const { + return "delta"; + } + Id getId() const { + return DELTA; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Delta(); + } + double evaluate(double* args, const std::map& variables) const { + return (args[0] == 0.0 ? 1.0 : 0.0); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Square : public Operation { +public: + Square() { + } + std::string getName() const { + return "square"; + } + Id getId() const { + return SQUARE; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Square(); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]*args[0]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Cube : public Operation { +public: + Cube() { + } + std::string getName() const { + return "cube"; + } + Id getId() const { + return CUBE; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Cube(); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]*args[0]*args[0]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Reciprocal : public Operation { +public: + Reciprocal() { + } + std::string getName() const { + return "recip"; + } + Id getId() const { + return RECIPROCAL; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Reciprocal(); + } + double evaluate(double* args, const std::map& variables) const { + return 1.0/args[0]; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::AddConstant : public Operation { +public: + AddConstant(double value) : value(value) { + } + std::string getName() const { + std::stringstream name; + name << value << "+"; + return name.str(); + } + Id getId() const { + return ADD_CONSTANT; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new AddConstant(value); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]+value; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + double getValue() const { + return value; + } + bool operator!=(const Operation& op) const { + const AddConstant* o = dynamic_cast(&op); + return (o == NULL || o->value != value); + } +private: + double value; +}; + +class LEPTON_EXPORT Operation::MultiplyConstant : public Operation { +public: + MultiplyConstant(double value) : value(value) { + } + std::string getName() const { + std::stringstream name; + name << value << "*"; + return name.str(); + } + Id getId() const { + return MULTIPLY_CONSTANT; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new MultiplyConstant(value); + } + double evaluate(double* args, const std::map& variables) const { + return args[0]*value; + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + double getValue() const { + return value; + } + bool operator!=(const Operation& op) const { + const MultiplyConstant* o = dynamic_cast(&op); + return (o == NULL || o->value != value); + } +private: + double value; +}; + +class LEPTON_EXPORT Operation::PowerConstant : public Operation { +public: + PowerConstant(double value) : value(value) { + intValue = (int) value; + isIntPower = (intValue == value); + } + std::string getName() const { + std::stringstream name; + name << "^" << value; + return name.str(); + } + Id getId() const { + return POWER_CONSTANT; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new PowerConstant(value); + } + double evaluate(double* args, const std::map& variables) const { + if (isIntPower) { + // Integer powers can be computed much more quickly by repeated multiplication. + + int exponent = intValue; + double base = args[0]; + if (exponent < 0) { + exponent = -exponent; + base = 1.0/base; + } + double result = 1.0; + while (exponent != 0) { + if ((exponent&1) == 1) + result *= base; + base *= base; + exponent = exponent>>1; + } + return result; + } + else + return std::pow(args[0], value); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; + double getValue() const { + return value; + } + bool operator!=(const Operation& op) const { + const PowerConstant* o = dynamic_cast(&op); + return (o == NULL || o->value != value); + } + bool isInfixOperator() const { + return true; + } +private: + double value; + int intValue; + bool isIntPower; +}; + +class LEPTON_EXPORT Operation::Min : public Operation { +public: + Min() { + } + std::string getName() const { + return "min"; + } + Id getId() const { + return MIN; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Min(); + } + double evaluate(double* args, const std::map& variables) const { + // parens around (std::min) are workaround for horrible microsoft max/min macro trouble + return (std::min)(args[0], args[1]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Max : public Operation { +public: + Max() { + } + std::string getName() const { + return "max"; + } + Id getId() const { + return MAX; + } + int getNumArguments() const { + return 2; + } + Operation* clone() const { + return new Max(); + } + double evaluate(double* args, const std::map& variables) const { + // parens around (std::min) are workaround for horrible microsoft max/min macro trouble + return (std::max)(args[0], args[1]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Abs : public Operation { +public: + Abs() { + } + std::string getName() const { + return "abs"; + } + Id getId() const { + return ABS; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Abs(); + } + double evaluate(double* args, const std::map& variables) const { + return std::abs(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Floor : public Operation { +public: + + Floor() { + } + std::string getName() const { + return "floor"; + } + Id getId() const { + return FLOOR; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Floor(); + } + double evaluate(double* args, const std::map& variables) const { + return std::floor(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Ceil : public Operation { +public: + Ceil() { + } + std::string getName() const { + return "ceil"; + } + Id getId() const { + return CEIL; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Ceil(); + } + double evaluate(double* args, const std::map& variables) const { + return std::ceil(args[0]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Select : public Operation { +public: + Select() { + } + std::string getName() const { + return "select"; + } + Id getId() const { + return SELECT; + } + int getNumArguments() const { + return 3; + } + Operation* clone() const { + return new Select(); + } + double evaluate(double* args, const std::map& variables) const { + return (args[0] != 0.0 ? args[1] : args[2]); + } + ExpressionTreeNode differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const; +}; + +} // namespace Lepton + +#endif /*LEPTON_OPERATION_H_*/ diff --git a/lib/colvars/lepton/include/lepton/ParsedExpression.h b/lib/colvars/lepton/include/lepton/ParsedExpression.h new file mode 100644 index 0000000000..d88b3d5829 --- /dev/null +++ b/lib/colvars/lepton/include/lepton/ParsedExpression.h @@ -0,0 +1,130 @@ +#ifndef LEPTON_PARSED_EXPRESSION_H_ +#define LEPTON_PARSED_EXPRESSION_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009=2013 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "ExpressionTreeNode.h" +#include "windowsIncludes.h" +#include +#include + +namespace Lepton { + +class CompiledExpression; +class ExpressionProgram; + +/** + * This class represents the result of parsing an expression. It provides methods for working with the + * expression in various ways, such as evaluating it, getting the tree representation of the expresson, etc. + */ + +class LEPTON_EXPORT ParsedExpression { +public: + /** + * Create an uninitialized ParsedExpression. This exists so that ParsedExpressions can be put in STL containers. + * Doing anything with it will produce an exception. + */ + ParsedExpression(); + /** + * Create a ParsedExpression. Normally you will not call this directly. Instead, use the Parser class + * to parse expression. + */ + ParsedExpression(const ExpressionTreeNode& rootNode); + /** + * Get the root node of the expression's abstract syntax tree. + */ + const ExpressionTreeNode& getRootNode() const; + /** + * Evaluate the expression. If the expression involves any variables, this method will throw an exception. + */ + double evaluate() const; + /** + * Evaluate the expression. + * + * @param variables a map specifying the values of all variables that appear in the expression. If any + * variable appears in the expression but is not included in this map, an exception + * will be thrown. + */ + double evaluate(const std::map& variables) const; + /** + * Create a new ParsedExpression which produces the same result as this one, but is faster to evaluate. + */ + ParsedExpression optimize() const; + /** + * Create a new ParsedExpression which produces the same result as this one, but is faster to evaluate. + * + * @param variables a map specifying values for a subset of variables that appear in the expression. + * All occurrences of these variables in the expression are replaced with the values + * specified. + */ + ParsedExpression optimize(const std::map& variables) const; + /** + * Create a new ParsedExpression which is the analytic derivative of this expression with respect to a + * particular variable. + * + * @param variable the variable with respect to which the derivate should be taken + */ + ParsedExpression differentiate(const std::string& variable) const; + /** + * Create an ExpressionProgram that represents the same calculation as this expression. + */ + ExpressionProgram createProgram() const; + /** + * Create a CompiledExpression that represents the same calculation as this expression. + */ + CompiledExpression createCompiledExpression() const; + /** + * Create a new ParsedExpression which is identical to this one, except that the names of some + * variables have been changed. + * + * @param replacements a map whose keys are the names of variables, and whose values are the + * new names to replace them with + */ + ParsedExpression renameVariables(const std::map& replacements) const; +private: + static double evaluate(const ExpressionTreeNode& node, const std::map& variables); + static ExpressionTreeNode preevaluateVariables(const ExpressionTreeNode& node, const std::map& variables); + static ExpressionTreeNode precalculateConstantSubexpressions(const ExpressionTreeNode& node); + static ExpressionTreeNode substituteSimplerExpression(const ExpressionTreeNode& node); + static ExpressionTreeNode differentiate(const ExpressionTreeNode& node, const std::string& variable); + static double getConstantValue(const ExpressionTreeNode& node); + static ExpressionTreeNode renameNodeVariables(const ExpressionTreeNode& node, const std::map& replacements); + ExpressionTreeNode rootNode; +}; + +LEPTON_EXPORT std::ostream& operator<<(std::ostream& out, const ExpressionTreeNode& node); + +LEPTON_EXPORT std::ostream& operator<<(std::ostream& out, const ParsedExpression& exp); + +} // namespace Lepton + +#endif /*LEPTON_PARSED_EXPRESSION_H_*/ diff --git a/lib/colvars/lepton/include/lepton/Parser.h b/lib/colvars/lepton/include/lepton/Parser.h new file mode 100644 index 0000000000..63d5988d5f --- /dev/null +++ b/lib/colvars/lepton/include/lepton/Parser.h @@ -0,0 +1,77 @@ +#ifndef LEPTON_PARSER_H_ +#define LEPTON_PARSER_H_ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "windowsIncludes.h" +#include +#include +#include + +namespace Lepton { + +class CustomFunction; +class ExpressionTreeNode; +class Operation; +class ParsedExpression; +class ParseToken; + +/** + * This class provides the main interface for parsing expressions. + */ + +class LEPTON_EXPORT Parser { +public: + /** + * Parse a mathematical expression and return a representation of it as an abstract syntax tree. + */ + static ParsedExpression parse(const std::string& expression); + /** + * Parse a mathematical expression and return a representation of it as an abstract syntax tree. + * + * @param customFunctions a map specifying user defined functions that may appear in the expression. + * The key are function names, and the values are corresponding CustomFunction objects. + */ + static ParsedExpression parse(const std::string& expression, const std::map& customFunctions); +private: + static std::string trim(const std::string& expression); + static std::vector tokenize(const std::string& expression); + static ParseToken getNextToken(const std::string& expression, int start); + static ExpressionTreeNode parsePrecedence(const std::vector& tokens, int& pos, const std::map& customFunctions, + const std::map& subexpressionDefs, int precedence); + static Operation* getOperatorOperation(const std::string& name); + static Operation* getFunctionOperation(const std::string& name, const std::map& customFunctions); +}; + +} // namespace Lepton + +#endif /*LEPTON_PARSER_H_*/ diff --git a/lib/colvars/lepton/include/lepton/windowsIncludes.h b/lib/colvars/lepton/include/lepton/windowsIncludes.h new file mode 100644 index 0000000000..798229850e --- /dev/null +++ b/lib/colvars/lepton/include/lepton/windowsIncludes.h @@ -0,0 +1,41 @@ +#ifndef LEPTON_WINDOW_INCLUDE_H_ +#define LEPTON_WINDOW_INCLUDE_H_ + +/* + * Shared libraries are messy in Visual Studio. We have to distinguish three + * cases: + * (1) this header is being used to build the Lepton shared library + * (dllexport) + * (2) this header is being used by a *client* of the Lepton shared + * library (dllimport) + * (3) we are building the Lepton static library, or the client is + * being compiled with the expectation of linking with the + * Lepton static library (nothing special needed) + * In the CMake script for building this library, we define one of the symbols + * Lepton_BUILDING_{SHARED|STATIC}_LIBRARY + * Client code normally has no special symbol defined, in which case we'll + * assume it wants to use the shared library. However, if the client defines + * the symbol LEPTON_USE_STATIC_LIBRARIES we'll suppress the dllimport so + * that the client code can be linked with static libraries. Note that + * the client symbol is not library dependent, while the library symbols + * affect only the Lepton library, meaning that other libraries can + * be clients of this one. However, we are assuming all-static or all-shared. + */ + +#ifdef _MSC_VER + // We don't want to hear about how sprintf is "unsafe". + #pragma warning(disable:4996) + // Keep MS VC++ quiet about lack of dll export of private members. + #pragma warning(disable:4251) + #if defined(LEPTON_BUILDING_SHARED_LIBRARY) + #define LEPTON_EXPORT __declspec(dllexport) + #elif defined(LEPTON_BUILDING_STATIC_LIBRARY) || defined(LEPTON_USE_STATIC_LIBRARIES) + #define LEPTON_EXPORT + #else + #define LEPTON_EXPORT __declspec(dllimport) // i.e., a client of a shared library + #endif +#else + #define LEPTON_EXPORT // Linux, Mac +#endif + +#endif // LEPTON_WINDOW_INCLUDE_H_ diff --git a/lib/colvars/lepton/src/CompiledExpression.cpp b/lib/colvars/lepton/src/CompiledExpression.cpp new file mode 100644 index 0000000000..302f294ee2 --- /dev/null +++ b/lib/colvars/lepton/src/CompiledExpression.cpp @@ -0,0 +1,400 @@ +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2013-2016 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/CompiledExpression.h" +#include "lepton/Operation.h" +#include "lepton/ParsedExpression.h" +#include + +using namespace Lepton; +using namespace std; +#ifdef LEPTON_USE_JIT + using namespace asmjit; +#endif + +CompiledExpression::CompiledExpression() : jitCode(NULL) { +} + +CompiledExpression::CompiledExpression(const ParsedExpression& expression) : jitCode(NULL) { + ParsedExpression expr = expression.optimize(); // Just in case it wasn't already optimized. + vector > temps; + compileExpression(expr.getRootNode(), temps); + int maxArguments = 1; + for (int i = 0; i < (int) operation.size(); i++) + if (operation[i]->getNumArguments() > maxArguments) + maxArguments = operation[i]->getNumArguments(); + argValues.resize(maxArguments); +#ifdef LEPTON_USE_JIT + generateJitCode(); +#endif +} + +CompiledExpression::~CompiledExpression() { + for (int i = 0; i < (int) operation.size(); i++) + if (operation[i] != NULL) + delete operation[i]; +} + +CompiledExpression::CompiledExpression(const CompiledExpression& expression) : jitCode(NULL) { + *this = expression; +} + +CompiledExpression& CompiledExpression::operator=(const CompiledExpression& expression) { + arguments = expression.arguments; + target = expression.target; + variableIndices = expression.variableIndices; + variableNames = expression.variableNames; + workspace.resize(expression.workspace.size()); + argValues.resize(expression.argValues.size()); + operation.resize(expression.operation.size()); + for (int i = 0; i < (int) operation.size(); i++) + operation[i] = expression.operation[i]->clone(); + setVariableLocations(variablePointers); + return *this; +} + +void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vector >& temps) { + if (findTempIndex(node, temps) != -1) + return; // We have already processed a node identical to this one. + + // Process the child nodes. + + vector args; + for (int i = 0; i < node.getChildren().size(); i++) { + compileExpression(node.getChildren()[i], temps); + args.push_back(findTempIndex(node.getChildren()[i], temps)); + } + + // Process this node. + + if (node.getOperation().getId() == Operation::VARIABLE) { + variableIndices[node.getOperation().getName()] = (int) workspace.size(); + variableNames.insert(node.getOperation().getName()); + } + else { + int stepIndex = (int) arguments.size(); + arguments.push_back(vector()); + target.push_back((int) workspace.size()); + operation.push_back(node.getOperation().clone()); + if (args.size() == 0) + arguments[stepIndex].push_back(0); // The value won't actually be used. We just need something there. + else { + // If the arguments are sequential, we can just pass a pointer to the first one. + + bool sequential = true; + for (int i = 1; i < args.size(); i++) + if (args[i] != args[i-1]+1) + sequential = false; + if (sequential) + arguments[stepIndex].push_back(args[0]); + else + arguments[stepIndex] = args; + } + } + temps.push_back(make_pair(node, (int) workspace.size())); + workspace.push_back(0.0); +} + +int CompiledExpression::findTempIndex(const ExpressionTreeNode& node, vector >& temps) { + for (int i = 0; i < (int) temps.size(); i++) + if (temps[i].first == node) + return i; + return -1; +} + +const set& CompiledExpression::getVariables() const { + return variableNames; +} + +double& CompiledExpression::getVariableReference(const string& name) { + map::iterator pointer = variablePointers.find(name); + if (pointer != variablePointers.end()) + return *pointer->second; + map::iterator index = variableIndices.find(name); + if (index == variableIndices.end()) + throw Exception("getVariableReference: Unknown variable '"+name+"'"); + return workspace[index->second]; +} + +void CompiledExpression::setVariableLocations(map& variableLocations) { + variablePointers = variableLocations; +#ifdef LEPTON_USE_JIT + // Rebuild the JIT code. + + if (workspace.size() > 0) + generateJitCode(); +#else + // Make a list of all variables we will need to copy before evaluating the expression. + + variablesToCopy.clear(); + for (map::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) { + map::iterator pointer = variablePointers.find(iter->first); + if (pointer != variablePointers.end()) + variablesToCopy.push_back(make_pair(&workspace[iter->second], pointer->second)); + } +#endif +} + +double CompiledExpression::evaluate() const { +#ifdef LEPTON_USE_JIT + return ((double (*)()) jitCode)(); +#else + for (int i = 0; i < variablesToCopy.size(); i++) + *variablesToCopy[i].first = *variablesToCopy[i].second; + + // Loop over the operations and evaluate each one. + + for (int step = 0; step < operation.size(); step++) { + const vector& args = arguments[step]; + if (args.size() == 1) + workspace[target[step]] = operation[step]->evaluate(&workspace[args[0]], dummyVariables); + else { + for (int i = 0; i < args.size(); i++) + argValues[i] = workspace[args[i]]; + workspace[target[step]] = operation[step]->evaluate(&argValues[0], dummyVariables); + } + } + return workspace[workspace.size()-1]; +#endif +} + +#ifdef LEPTON_USE_JIT +static double evaluateOperation(Operation* op, double* args) { + map* dummyVariables = NULL; + return op->evaluate(args, *dummyVariables); +} + +void CompiledExpression::generateJitCode() { + X86Compiler c(&runtime); + c.addFunc(kFuncConvHost, FuncBuilder0()); + vector workspaceVar(workspace.size()); + for (int i = 0; i < (int) workspaceVar.size(); i++) + workspaceVar[i] = c.newXmmVar(kX86VarTypeXmmSd); + X86GpVar argsPointer(c); + c.mov(argsPointer, imm_ptr(&argValues[0])); + + // Load the arguments into variables. + + for (set::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) { + map::iterator index = variableIndices.find(*iter); + X86GpVar variablePointer(c); + c.mov(variablePointer, imm_ptr(&getVariableReference(index->first))); + c.movsd(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0)); + } + + // Make a list of all constants that will be needed for evaluation. + + vector operationConstantIndex(operation.size(), -1); + for (int step = 0; step < (int) operation.size(); step++) { + // Find the constant value (if any) used by this operation. + + Operation& op = *operation[step]; + double value; + if (op.getId() == Operation::CONSTANT) + value = dynamic_cast(op).getValue(); + else if (op.getId() == Operation::ADD_CONSTANT) + value = dynamic_cast(op).getValue(); + else if (op.getId() == Operation::MULTIPLY_CONSTANT) + value = dynamic_cast(op).getValue(); + else if (op.getId() == Operation::RECIPROCAL) + value = 1.0; + else if (op.getId() == Operation::STEP) + value = 1.0; + else if (op.getId() == Operation::DELTA) + value = 1.0; + else + continue; + + // See if we already have a variable for this constant. + + for (int i = 0; i < (int) constants.size(); i++) + if (value == constants[i]) { + operationConstantIndex[step] = i; + break; + } + if (operationConstantIndex[step] == -1) { + operationConstantIndex[step] = constants.size(); + constants.push_back(value); + } + } + + // Load constants into variables. + + vector constantVar(constants.size()); + if (constants.size() > 0) { + X86GpVar constantsPointer(c); + c.mov(constantsPointer, imm_ptr(&constants[0])); + for (int i = 0; i < (int) constants.size(); i++) { + constantVar[i] = c.newXmmVar(kX86VarTypeXmmSd); + c.movsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0)); + } + } + + // Evaluate the operations. + + for (int step = 0; step < (int) operation.size(); step++) { + Operation& op = *operation[step]; + vector args = arguments[step]; + if (args.size() == 1) { + // One or more sequential arguments. Fill out the list. + + for (int i = 1; i < op.getNumArguments(); i++) + args.push_back(args[0]+i); + } + + // Generate instructions to execute this operation. + + switch (op.getId()) { + case Operation::CONSTANT: + c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::ADD: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.addsd(workspaceVar[target[step]], workspaceVar[args[1]]); + break; + case Operation::SUBTRACT: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.subsd(workspaceVar[target[step]], workspaceVar[args[1]]); + break; + case Operation::MULTIPLY: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.mulsd(workspaceVar[target[step]], workspaceVar[args[1]]); + break; + case Operation::DIVIDE: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.divsd(workspaceVar[target[step]], workspaceVar[args[1]]); + break; + case Operation::NEGATE: + c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]); + c.subsd(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::SQRT: + c.sqrtsd(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::EXP: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], exp); + break; + case Operation::LOG: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], log); + break; + case Operation::SIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sin); + break; + case Operation::COS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cos); + break; + case Operation::TAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tan); + break; + case Operation::ASIN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], asin); + break; + case Operation::ACOS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], acos); + break; + case Operation::ATAN: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atan); + break; + case Operation::SINH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinh); + break; + case Operation::COSH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], cosh); + break; + case Operation::TANH: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], tanh); + break; + case Operation::STEP: + c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]); + c.cmpsd(workspaceVar[target[step]], workspaceVar[args[0]], imm(18)); // Comparison mode is _CMP_LE_OQ = 18 + c.andps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::DELTA: + c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]); + c.cmpsd(workspaceVar[target[step]], workspaceVar[args[0]], imm(16)); // Comparison mode is _CMP_EQ_OS = 16 + c.andps(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::SQUARE: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::CUBE: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.mulsd(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::RECIPROCAL: + c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + c.divsd(workspaceVar[target[step]], workspaceVar[args[0]]); + break; + case Operation::ADD_CONSTANT: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.addsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::MULTIPLY_CONSTANT: + c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]); + c.mulsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]); + break; + case Operation::ABS: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], fabs); + break; + case Operation::FLOOR: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], floor); + break; + case Operation::CEIL: + generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], ceil); + break; + default: + // Just invoke evaluateOperation(). + + for (int i = 0; i < (int) args.size(); i++) + c.movsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]); + X86GpVar fn(c, kVarTypeIntPtr); + c.mov(fn, imm_ptr((void*) evaluateOperation)); + X86CallNode* call = c.call(fn, kFuncConvHost, FuncBuilder2()); + call->setArg(0, imm_ptr(&op)); + call->setArg(1, imm_ptr(&argValues[0])); + call->setRet(0, workspaceVar[target[step]]); + } + } + c.ret(workspaceVar[workspace.size()-1]); + c.endFunc(); + jitCode = c.make(); +} + +void CompiledExpression::generateSingleArgCall(X86Compiler& c, X86XmmVar& dest, X86XmmVar& arg, double (*function)(double)) { + X86GpVar fn(c, kVarTypeIntPtr); + c.mov(fn, imm_ptr((void*) function)); + X86CallNode* call = c.call(fn, kFuncConvHost, FuncBuilder1()); + call->setArg(0, arg); + call->setRet(0, dest); +} +#endif diff --git a/lib/colvars/lepton/src/ExpressionProgram.cpp b/lib/colvars/lepton/src/ExpressionProgram.cpp new file mode 100644 index 0000000000..65d3f0c79a --- /dev/null +++ b/lib/colvars/lepton/src/ExpressionProgram.cpp @@ -0,0 +1,105 @@ +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009-2013 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/ExpressionProgram.h" +#include "lepton/Operation.h" +#include "lepton/ParsedExpression.h" + +using namespace Lepton; +using namespace std; + +ExpressionProgram::ExpressionProgram() : maxArgs(0), stackSize(0) { +} + +ExpressionProgram::ExpressionProgram(const ParsedExpression& expression) : maxArgs(0), stackSize(0) { + buildProgram(expression.getRootNode()); + int currentStackSize = 0; + for (int i = 0; i < (int) operations.size(); i++) { + int args = operations[i]->getNumArguments(); + if (args > maxArgs) + maxArgs = args; + currentStackSize += 1-args; + if (currentStackSize > stackSize) + stackSize = currentStackSize; + } +} + +ExpressionProgram::~ExpressionProgram() { + for (int i = 0; i < (int) operations.size(); i++) + delete operations[i]; +} + +ExpressionProgram::ExpressionProgram(const ExpressionProgram& program) { + *this = program; +} + +ExpressionProgram& ExpressionProgram::operator=(const ExpressionProgram& program) { + maxArgs = program.maxArgs; + stackSize = program.stackSize; + operations.resize(program.operations.size()); + for (int i = 0; i < (int) operations.size(); i++) + operations[i] = program.operations[i]->clone(); + return *this; +} + +void ExpressionProgram::buildProgram(const ExpressionTreeNode& node) { + for (int i = (int) node.getChildren().size()-1; i >= 0; i--) + buildProgram(node.getChildren()[i]); + operations.push_back(node.getOperation().clone()); +} + +int ExpressionProgram::getNumOperations() const { + return (int) operations.size(); +} + +const Operation& ExpressionProgram::getOperation(int index) const { + return *operations[index]; +} + +int ExpressionProgram::getStackSize() const { + return stackSize; +} + +double ExpressionProgram::evaluate() const { + return evaluate(map()); +} + +double ExpressionProgram::evaluate(const std::map& variables) const { + vector stack(stackSize+1); + int stackPointer = stackSize; + for (int i = 0; i < (int) operations.size(); i++) { + int numArgs = operations[i]->getNumArguments(); + double result = operations[i]->evaluate(&stack[stackPointer], variables); + stackPointer += numArgs-1; + stack[stackPointer] = result; + } + return stack[stackSize-1]; +} diff --git a/lib/colvars/lepton/src/ExpressionTreeNode.cpp b/lib/colvars/lepton/src/ExpressionTreeNode.cpp new file mode 100644 index 0000000000..8519878262 --- /dev/null +++ b/lib/colvars/lepton/src/ExpressionTreeNode.cpp @@ -0,0 +1,107 @@ +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009-2015 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/ExpressionTreeNode.h" +#include "lepton/Exception.h" +#include "lepton/Operation.h" + +using namespace Lepton; +using namespace std; + +ExpressionTreeNode::ExpressionTreeNode(Operation* operation, const vector& children) : operation(operation), children(children) { + if (operation->getNumArguments() != children.size()) + throw Exception("wrong number of arguments to function: "+operation->getName()); +} + +ExpressionTreeNode::ExpressionTreeNode(Operation* operation, const ExpressionTreeNode& child1, const ExpressionTreeNode& child2) : operation(operation) { + children.push_back(child1); + children.push_back(child2); + if (operation->getNumArguments() != children.size()) + throw Exception("wrong number of arguments to function: "+operation->getName()); +} + +ExpressionTreeNode::ExpressionTreeNode(Operation* operation, const ExpressionTreeNode& child) : operation(operation) { + children.push_back(child); + if (operation->getNumArguments() != children.size()) + throw Exception("wrong number of arguments to function: "+operation->getName()); +} + +ExpressionTreeNode::ExpressionTreeNode(Operation* operation) : operation(operation) { + if (operation->getNumArguments() != children.size()) + throw Exception("wrong number of arguments to function: "+operation->getName()); +} + +ExpressionTreeNode::ExpressionTreeNode(const ExpressionTreeNode& node) : operation(node.operation == NULL ? NULL : node.operation->clone()), children(node.getChildren()) { +} + +ExpressionTreeNode::ExpressionTreeNode() : operation(NULL) { +} + +ExpressionTreeNode::~ExpressionTreeNode() { + if (operation != NULL) + delete operation; +} + +bool ExpressionTreeNode::operator!=(const ExpressionTreeNode& node) const { + if (node.getOperation() != getOperation()) + return true; + if (getOperation().isSymmetric() && getChildren().size() == 2) { + if (getChildren()[0] == node.getChildren()[0] && getChildren()[1] == node.getChildren()[1]) + return false; + if (getChildren()[0] == node.getChildren()[1] && getChildren()[1] == node.getChildren()[0]) + return false; + return true; + } + for (int i = 0; i < (int) getChildren().size(); i++) + if (getChildren()[i] != node.getChildren()[i]) + return true; + return false; +} + +bool ExpressionTreeNode::operator==(const ExpressionTreeNode& node) const { + return !(*this != node); +} + +ExpressionTreeNode& ExpressionTreeNode::operator=(const ExpressionTreeNode& node) { + if (operation != NULL) + delete operation; + operation = node.getOperation().clone(); + children = node.getChildren(); + return *this; +} + +const Operation& ExpressionTreeNode::getOperation() const { + return *operation; +} + +const vector& ExpressionTreeNode::getChildren() const { + return children; +} diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h new file mode 100644 index 0000000000..eadb20fdf8 --- /dev/null +++ b/lib/colvars/lepton/src/MSVC_erfc.h @@ -0,0 +1,87 @@ +#ifndef LEPTON_MSVC_ERFC_H_ +#define LEPTON_MSVC_ERFC_H_ + +/* + * Up to version 11 (VC++ 2012), Microsoft does not support the + * standard C99 erf() and erfc() functions so we have to fake them here. + * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800 + * (VC11 has _MSC_VER=1700). + */ + +#if defined(_MSC_VER) +#define M_PI 3.14159265358979323846264338327950288 + +#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 +/*************************** +* erf.cpp +* author: Steve Strand +* written: 29-Jan-04 +***************************/ + +#include + +static const double rel_error= 1E-12; //calculate 12 significant figures +//you can adjust rel_error to trade off between accuracy and speed +//but don't ask for > 15 figures (assuming usual 52 bit mantissa in a double) + +static double erfc(double x); + +static double erf(double x) +//erf(x) = 2/sqrt(pi)*integral(exp(-t^2),t,0,x) +// = 2/sqrt(pi)*[x - x^3/3 + x^5/5*2! - x^7/7*3! + ...] +// = 1-erfc(x) +{ + static const double two_sqrtpi= 1.128379167095512574; // 2/sqrt(pi) + if (fabs(x) > 2.2) { + return 1.0 - erfc(x); //use continued fraction when fabs(x) > 2.2 + } + double sum= x, term= x, xsqr= x*x; + int j= 1; + do { + term*= xsqr/j; + sum-= term/(2*j+1); + ++j; + term*= xsqr/j; + sum+= term/(2*j+1); + ++j; + } while (fabs(term)/sum > rel_error); + return two_sqrtpi*sum; +} + + +static double erfc(double x) +//erfc(x) = 2/sqrt(pi)*integral(exp(-t^2),t,x,inf) +// = exp(-x^2)/sqrt(pi) * [1/x+ (1/2)/x+ (2/2)/x+ (3/2)/x+ (4/2)/x+ ...] +// = 1-erf(x) +//expression inside [] is a continued fraction so '+' means add to denominator only +{ + static const double one_sqrtpi= 0.564189583547756287; // 1/sqrt(pi) + if (fabs(x) < 2.2) { + return 1.0 - erf(x); //use series when fabs(x) < 2.2 + } + // Don't look for x==0 here! + if (x < 0) { //continued fraction only valid for x>0 + return 2.0 - erfc(-x); + } + double a=1, b=x; //last two convergent numerators + double c=x, d=x*x+0.5; //last two convergent denominators + double q1, q2= b/d; //last two convergents (a/c and b/d) + double n= 1.0, t; + do { + t= a*n+b*x; + a= b; + b= t; + t= c*n+d*x; + c= d; + d= t; + n+= 0.5; + q1= q2; + q2= b/d; + } while (fabs(q1-q2)/q2 > rel_error); + return one_sqrtpi*exp(-x*x)*q2; +} + +#endif // _MSC_VER <= 1700 +#endif // _MSC_VER + +#endif // LEPTON_MSVC_ERFC_H_ diff --git a/lib/colvars/lepton/src/Operation.cpp b/lib/colvars/lepton/src/Operation.cpp new file mode 100644 index 0000000000..693dea2ede --- /dev/null +++ b/lib/colvars/lepton/src/Operation.cpp @@ -0,0 +1,335 @@ + +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009-2015 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/Operation.h" +#include "lepton/ExpressionTreeNode.h" +#include "MSVC_erfc.h" + +using namespace Lepton; +using namespace std; + +double Operation::Erf::evaluate(double* args, const map& variables) const { + return erf(args[0]); +} + +double Operation::Erfc::evaluate(double* args, const map& variables) const { + return erfc(args[0]); +} + +ExpressionTreeNode Operation::Constant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Constant(0.0)); +} + +ExpressionTreeNode Operation::Variable::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (variable == name) + return ExpressionTreeNode(new Operation::Constant(1.0)); + return ExpressionTreeNode(new Operation::Constant(0.0)); +} + +ExpressionTreeNode Operation::Custom::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + if (function->getNumArguments() == 0) + return ExpressionTreeNode(new Operation::Constant(0.0)); + ExpressionTreeNode result = ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, 0), children), childDerivs[0]); + for (int i = 1; i < getNumArguments(); i++) { + result = ExpressionTreeNode(new Operation::Add(), + result, + ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i])); + } + return result; +} + +ExpressionTreeNode Operation::Add::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Add(), childDerivs[0], childDerivs[1]); +} + +ExpressionTreeNode Operation::Subtract::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Subtract(), childDerivs[0], childDerivs[1]); +} + +ExpressionTreeNode Operation::Multiply::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Add(), + ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]), + ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0])); +} + +ExpressionTreeNode Operation::Divide::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Divide(), + ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]), + ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])), + ExpressionTreeNode(new Operation::Square(), children[1])); +} + +ExpressionTreeNode Operation::Power::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Add(), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Multiply(), + children[1], + ExpressionTreeNode(new Operation::Power(), + children[0], ExpressionTreeNode(new Operation::AddConstant(-1.0), children[1]))), + childDerivs[0]), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Log(), children[0]), + ExpressionTreeNode(new Operation::Power(), children[0], children[1])), + childDerivs[1])); +} + +ExpressionTreeNode Operation::Negate::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Negate(), childDerivs[0]); +} + +ExpressionTreeNode Operation::Sqrt::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::MultiplyConstant(0.5), + ExpressionTreeNode(new Operation::Reciprocal(), + ExpressionTreeNode(new Operation::Sqrt(), children[0]))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Exp::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Exp(), children[0]), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Log::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Reciprocal(), children[0]), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Sin::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Cos(), children[0]), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Cos::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Sin(), children[0])), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Sec::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Sec(), children[0]), + ExpressionTreeNode(new Operation::Tan(), children[0])), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Csc::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Csc(), children[0]), + ExpressionTreeNode(new Operation::Cot(), children[0]))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Tan::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Square(), + ExpressionTreeNode(new Operation::Sec(), children[0])), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Cot::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Square(), + ExpressionTreeNode(new Operation::Csc(), children[0]))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Asin::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Reciprocal(), + ExpressionTreeNode(new Operation::Sqrt(), + ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode(new Operation::Constant(1.0)), + ExpressionTreeNode(new Operation::Square(), children[0])))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Acos::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Reciprocal(), + ExpressionTreeNode(new Operation::Sqrt(), + ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode(new Operation::Constant(1.0)), + ExpressionTreeNode(new Operation::Square(), children[0]))))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Atan::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Reciprocal(), + ExpressionTreeNode(new Operation::AddConstant(1.0), + ExpressionTreeNode(new Operation::Square(), children[0]))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Sinh::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Cosh(), + children[0]), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Cosh::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Sinh(), + children[0]), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Tanh::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode(new Operation::Constant(1.0)), + ExpressionTreeNode(new Operation::Square(), + ExpressionTreeNode(new Operation::Tanh(), children[0]))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Erf::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Constant(2.0/sqrt(M_PI))), + ExpressionTreeNode(new Operation::Exp(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Square(), children[0])))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Erfc::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Constant(-2.0/sqrt(M_PI))), + ExpressionTreeNode(new Operation::Exp(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Square(), children[0])))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Step::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Constant(0.0)); +} + +ExpressionTreeNode Operation::Delta::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Constant(0.0)); +} + +ExpressionTreeNode Operation::Square::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::MultiplyConstant(2.0), + children[0]), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Cube::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::MultiplyConstant(3.0), + ExpressionTreeNode(new Operation::Square(), children[0])), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Reciprocal::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::Negate(), + ExpressionTreeNode(new Operation::Reciprocal(), + ExpressionTreeNode(new Operation::Square(), children[0]))), + childDerivs[0]); +} + +ExpressionTreeNode Operation::AddConstant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return childDerivs[0]; +} + +ExpressionTreeNode Operation::MultiplyConstant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::MultiplyConstant(value), + childDerivs[0]); +} + +ExpressionTreeNode Operation::PowerConstant::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Multiply(), + ExpressionTreeNode(new Operation::MultiplyConstant(value), + ExpressionTreeNode(new Operation::PowerConstant(value-1), + children[0])), + childDerivs[0]); +} + +ExpressionTreeNode Operation::Min::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + ExpressionTreeNode step(new Operation::Step(), + ExpressionTreeNode(new Operation::Subtract(), children[0], children[1])); + return ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode(new Operation::Multiply(), childDerivs[1], step), + ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], + ExpressionTreeNode(new Operation::AddConstant(-1), step))); +} + +ExpressionTreeNode Operation::Max::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + ExpressionTreeNode step(new Operation::Step(), + ExpressionTreeNode(new Operation::Subtract(), children[0], children[1])); + return ExpressionTreeNode(new Operation::Subtract(), + ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], step), + ExpressionTreeNode(new Operation::Multiply(), childDerivs[1], + ExpressionTreeNode(new Operation::AddConstant(-1), step))); +} + +ExpressionTreeNode Operation::Abs::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + ExpressionTreeNode step(new Operation::Step(), children[0]); + return ExpressionTreeNode(new Operation::Multiply(), + childDerivs[0], + ExpressionTreeNode(new Operation::AddConstant(-1), + ExpressionTreeNode(new Operation::MultiplyConstant(2), step))); +} + +ExpressionTreeNode Operation::Floor::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Constant(0.0)); +} + +ExpressionTreeNode Operation::Ceil::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Constant(0.0)); +} + +ExpressionTreeNode Operation::Select::differentiate(const std::vector& children, const std::vector& childDerivs, const std::string& variable) const { + vector derivChildren; + derivChildren.push_back(children[0]); + derivChildren.push_back(childDerivs[1]); + derivChildren.push_back(childDerivs[2]); + return ExpressionTreeNode(new Operation::Select(), derivChildren); +} diff --git a/lib/colvars/lepton/src/ParsedExpression.cpp b/lib/colvars/lepton/src/ParsedExpression.cpp new file mode 100644 index 0000000000..6effd06007 --- /dev/null +++ b/lib/colvars/lepton/src/ParsedExpression.cpp @@ -0,0 +1,351 @@ +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/ParsedExpression.h" +#include "lepton/CompiledExpression.h" +#include "lepton/ExpressionProgram.h" +#include "lepton/Operation.h" +#include +#include + +using namespace Lepton; +using namespace std; + +ParsedExpression::ParsedExpression() : rootNode(ExpressionTreeNode()) { +} + +ParsedExpression::ParsedExpression(const ExpressionTreeNode& rootNode) : rootNode(rootNode) { +} + +const ExpressionTreeNode& ParsedExpression::getRootNode() const { + if (&rootNode.getOperation() == NULL) + throw Exception("Illegal call to an initialized ParsedExpression"); + return rootNode; +} + +double ParsedExpression::evaluate() const { + return evaluate(getRootNode(), map()); +} + +double ParsedExpression::evaluate(const map& variables) const { + return evaluate(getRootNode(), variables); +} + +double ParsedExpression::evaluate(const ExpressionTreeNode& node, const map& variables) { + int numArgs = (int) node.getChildren().size(); + vector args(max(numArgs, 1)); + for (int i = 0; i < numArgs; i++) + args[i] = evaluate(node.getChildren()[i], variables); + return node.getOperation().evaluate(&args[0], variables); +} + +ParsedExpression ParsedExpression::optimize() const { + ExpressionTreeNode result = precalculateConstantSubexpressions(getRootNode()); + while (true) { + ExpressionTreeNode simplified = substituteSimplerExpression(result); + if (simplified == result) + break; + result = simplified; + } + return ParsedExpression(result); +} + +ParsedExpression ParsedExpression::optimize(const map& variables) const { + ExpressionTreeNode result = preevaluateVariables(getRootNode(), variables); + result = precalculateConstantSubexpressions(result); + while (true) { + ExpressionTreeNode simplified = substituteSimplerExpression(result); + if (simplified == result) + break; + result = simplified; + } + return ParsedExpression(result); +} + +ExpressionTreeNode ParsedExpression::preevaluateVariables(const ExpressionTreeNode& node, const map& variables) { + if (node.getOperation().getId() == Operation::VARIABLE) { + const Operation::Variable& var = dynamic_cast(node.getOperation()); + map::const_iterator iter = variables.find(var.getName()); + if (iter == variables.end()) + return node; + return ExpressionTreeNode(new Operation::Constant(iter->second)); + } + vector children(node.getChildren().size()); + for (int i = 0; i < (int) children.size(); i++) + children[i] = preevaluateVariables(node.getChildren()[i], variables); + return ExpressionTreeNode(node.getOperation().clone(), children); +} + +ExpressionTreeNode ParsedExpression::precalculateConstantSubexpressions(const ExpressionTreeNode& node) { + vector children(node.getChildren().size()); + for (int i = 0; i < (int) children.size(); i++) + children[i] = precalculateConstantSubexpressions(node.getChildren()[i]); + ExpressionTreeNode result = ExpressionTreeNode(node.getOperation().clone(), children); + if (node.getOperation().getId() == Operation::VARIABLE || node.getOperation().getId() == Operation::CUSTOM) + return result; + for (int i = 0; i < (int) children.size(); i++) + if (children[i].getOperation().getId() != Operation::CONSTANT) + return result; + return ExpressionTreeNode(new Operation::Constant(evaluate(result, map()))); +} + +ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const ExpressionTreeNode& node) { + vector children(node.getChildren().size()); + for (int i = 0; i < (int) children.size(); i++) + children[i] = substituteSimplerExpression(node.getChildren()[i]); + switch (node.getOperation().getId()) { + case Operation::ADD: + { + double first = getConstantValue(children[0]); + double second = getConstantValue(children[1]); + if (first == 0.0) // Add 0 + return children[1]; + if (second == 0.0) // Add 0 + return children[0]; + if (first == first) // Add a constant + return ExpressionTreeNode(new Operation::AddConstant(first), children[1]); + if (second == second) // Add a constant + return ExpressionTreeNode(new Operation::AddConstant(second), children[0]); + if (children[1].getOperation().getId() == Operation::NEGATE) // a+(-b) = a-b + return ExpressionTreeNode(new Operation::Subtract(), children[0], children[1].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::NEGATE) // (-a)+b = b-a + return ExpressionTreeNode(new Operation::Subtract(), children[1], children[0].getChildren()[0]); + break; + } + case Operation::SUBTRACT: + { + if (children[0] == children[1]) + return ExpressionTreeNode(new Operation::Constant(0.0)); // Subtracting anything from itself is 0 + double first = getConstantValue(children[0]); + if (first == 0.0) // Subtract from 0 + return ExpressionTreeNode(new Operation::Negate(), children[1]); + double second = getConstantValue(children[1]); + if (second == 0.0) // Subtract 0 + return children[0]; + if (second == second) // Subtract a constant + return ExpressionTreeNode(new Operation::AddConstant(-second), children[0]); + if (children[1].getOperation().getId() == Operation::NEGATE) // a-(-b) = a+b + return ExpressionTreeNode(new Operation::Add(), children[0], children[1].getChildren()[0]); + break; + } + case Operation::MULTIPLY: + { + double first = getConstantValue(children[0]); + double second = getConstantValue(children[1]); + if (first == 0.0 || second == 0.0) // Multiply by 0 + return ExpressionTreeNode(new Operation::Constant(0.0)); + if (first == 1.0) // Multiply by 1 + return children[1]; + if (second == 1.0) // Multiply by 1 + return children[0]; + if (children[0].getOperation().getId() == Operation::CONSTANT) { // Multiply by a constant + if (children[1].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one + return ExpressionTreeNode(new Operation::MultiplyConstant(first*dynamic_cast(&children[1].getOperation())->getValue()), children[1].getChildren()[0]); + return ExpressionTreeNode(new Operation::MultiplyConstant(first), children[1]); + } + if (children[1].getOperation().getId() == Operation::CONSTANT) { // Multiply by a constant + if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one + return ExpressionTreeNode(new Operation::MultiplyConstant(second*dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]); + return ExpressionTreeNode(new Operation::MultiplyConstant(second), children[0]); + } + if (children[0].getOperation().getId() == Operation::NEGATE && children[1].getOperation().getId() == Operation::NEGATE) // The two negations cancel + return ExpressionTreeNode(new Operation::Multiply(), children[0].getChildren()[0], children[1].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::NEGATE && children[1].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Negate the constant + return ExpressionTreeNode(new Operation::Multiply(), children[0].getChildren()[0], ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&children[1].getOperation())->getValue()), children[1].getChildren()[0])); + if (children[1].getOperation().getId() == Operation::NEGATE && children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Negate the constant + return ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]), children[1].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::NEGATE) // Pull the negation out so it can possibly be optimized further + return ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Multiply(), children[0].getChildren()[0], children[1])); + if (children[1].getOperation().getId() == Operation::NEGATE) // Pull the negation out so it can possibly be optimized further + return ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Multiply(), children[0], children[1].getChildren()[0])); + if (children[1].getOperation().getId() == Operation::RECIPROCAL) // a*(1/b) = a/b + return ExpressionTreeNode(new Operation::Divide(), children[0], children[1].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::RECIPROCAL) // (1/a)*b = b/a + return ExpressionTreeNode(new Operation::Divide(), children[1], children[0].getChildren()[0]); + if (children[0] == children[1]) + return ExpressionTreeNode(new Operation::Square(), children[0]); // x*x = square(x) + if (children[0].getOperation().getId() == Operation::SQUARE && children[0].getChildren()[0] == children[1]) + return ExpressionTreeNode(new Operation::Cube(), children[1]); // x*x*x = cube(x) + if (children[1].getOperation().getId() == Operation::SQUARE && children[1].getChildren()[0] == children[0]) + return ExpressionTreeNode(new Operation::Cube(), children[0]); // x*x*x = cube(x) + break; + } + case Operation::DIVIDE: + { + if (children[0] == children[1]) + return ExpressionTreeNode(new Operation::Constant(1.0)); // Dividing anything from itself is 0 + double numerator = getConstantValue(children[0]); + if (numerator == 0.0) // 0 divided by something + return ExpressionTreeNode(new Operation::Constant(0.0)); + if (numerator == 1.0) // 1 divided by something + return ExpressionTreeNode(new Operation::Reciprocal(), children[1]); + double denominator = getConstantValue(children[1]); + if (denominator == 1.0) // Divide by 1 + return children[0]; + if (children[1].getOperation().getId() == Operation::CONSTANT) { + if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine a multiply and a divide into one multiply + return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast(&children[0].getOperation())->getValue()/denominator), children[0].getChildren()[0]); + return ExpressionTreeNode(new Operation::MultiplyConstant(1.0/denominator), children[0]); // Replace a divide with a multiply + } + if (children[0].getOperation().getId() == Operation::NEGATE && children[1].getOperation().getId() == Operation::NEGATE) // The two negations cancel + return ExpressionTreeNode(new Operation::Divide(), children[0].getChildren()[0], children[1].getChildren()[0]); + if (children[1].getOperation().getId() == Operation::NEGATE && children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Negate the constant + return ExpressionTreeNode(new Operation::Divide(), ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]), children[1].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::NEGATE) // Pull the negation out so it can possibly be optimized further + return ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Divide(), children[0].getChildren()[0], children[1])); + if (children[1].getOperation().getId() == Operation::NEGATE) // Pull the negation out so it can possibly be optimized further + return ExpressionTreeNode(new Operation::Negate(), ExpressionTreeNode(new Operation::Divide(), children[0], children[1].getChildren()[0])); + if (children[1].getOperation().getId() == Operation::RECIPROCAL) // a/(1/b) = a*b + return ExpressionTreeNode(new Operation::Multiply(), children[0], children[1].getChildren()[0]); + break; + } + case Operation::POWER: + { + double base = getConstantValue(children[0]); + if (base == 0.0) // 0 to any power is 0 + return ExpressionTreeNode(new Operation::Constant(0.0)); + if (base == 1.0) // 1 to any power is 1 + return ExpressionTreeNode(new Operation::Constant(1.0)); + double exponent = getConstantValue(children[1]); + if (exponent == 0.0) // x^0 = 1 + return ExpressionTreeNode(new Operation::Constant(1.0)); + if (exponent == 1.0) // x^1 = x + return children[0]; + if (exponent == -1.0) // x^-1 = recip(x) + return ExpressionTreeNode(new Operation::Reciprocal(), children[0]); + if (exponent == 2.0) // x^2 = square(x) + return ExpressionTreeNode(new Operation::Square(), children[0]); + if (exponent == 3.0) // x^3 = cube(x) + return ExpressionTreeNode(new Operation::Cube(), children[0]); + if (exponent == 0.5) // x^0.5 = sqrt(x) + return ExpressionTreeNode(new Operation::Sqrt(), children[0]); + if (exponent == exponent) // Constant power + return ExpressionTreeNode(new Operation::PowerConstant(exponent), children[0]); + break; + } + case Operation::NEGATE: + { + if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine a multiply and a negate into a single multiply + return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::CONSTANT) // Negate a constant + return ExpressionTreeNode(new Operation::Constant(-getConstantValue(children[0]))); + if (children[0].getOperation().getId() == Operation::NEGATE) // The two negations cancel + return children[0].getChildren()[0]; + break; + } + case Operation::MULTIPLY_CONSTANT: + { + if (children[0].getOperation().getId() == Operation::MULTIPLY_CONSTANT) // Combine two multiplies into a single one + return ExpressionTreeNode(new Operation::MultiplyConstant(dynamic_cast(&node.getOperation())->getValue()*dynamic_cast(&children[0].getOperation())->getValue()), children[0].getChildren()[0]); + if (children[0].getOperation().getId() == Operation::CONSTANT) // Multiply two constants + return ExpressionTreeNode(new Operation::Constant(dynamic_cast(&node.getOperation())->getValue()*getConstantValue(children[0]))); + if (children[0].getOperation().getId() == Operation::NEGATE) // Combine a multiply and a negate into a single multiply + return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast(&node.getOperation())->getValue()), children[0].getChildren()[0]); + break; + } + default: + { + // If operation ID is not one of the above, + // we don't substitute a simpler expression. + break; + } + + } + return ExpressionTreeNode(node.getOperation().clone(), children); +} + +ParsedExpression ParsedExpression::differentiate(const string& variable) const { + return differentiate(getRootNode(), variable); +} + +ExpressionTreeNode ParsedExpression::differentiate(const ExpressionTreeNode& node, const string& variable) { + vector childDerivs(node.getChildren().size()); + for (int i = 0; i < (int) childDerivs.size(); i++) + childDerivs[i] = differentiate(node.getChildren()[i], variable); + return node.getOperation().differentiate(node.getChildren(),childDerivs, variable); +} + +double ParsedExpression::getConstantValue(const ExpressionTreeNode& node) { + if (node.getOperation().getId() == Operation::CONSTANT) + return dynamic_cast(node.getOperation()).getValue(); + return numeric_limits::quiet_NaN(); +} + +ExpressionProgram ParsedExpression::createProgram() const { + return ExpressionProgram(*this); +} + +CompiledExpression ParsedExpression::createCompiledExpression() const { + return CompiledExpression(*this); +} + +ParsedExpression ParsedExpression::renameVariables(const map& replacements) const { + return ParsedExpression(renameNodeVariables(getRootNode(), replacements)); +} + +ExpressionTreeNode ParsedExpression::renameNodeVariables(const ExpressionTreeNode& node, const map& replacements) { + if (node.getOperation().getId() == Operation::VARIABLE) { + map::const_iterator replace = replacements.find(node.getOperation().getName()); + if (replace != replacements.end()) + return ExpressionTreeNode(new Operation::Variable(replace->second)); + } + vector children; + for (int i = 0; i < (int) node.getChildren().size(); i++) + children.push_back(renameNodeVariables(node.getChildren()[i], replacements)); + return ExpressionTreeNode(node.getOperation().clone(), children); +} + +ostream& Lepton::operator<<(ostream& out, const ExpressionTreeNode& node) { + if (node.getOperation().isInfixOperator() && node.getChildren().size() == 2) { + out << "(" << node.getChildren()[0] << ")" << node.getOperation().getName() << "(" << node.getChildren()[1] << ")"; + } + else if (node.getOperation().isInfixOperator() && node.getChildren().size() == 1) { + out << "(" << node.getChildren()[0] << ")" << node.getOperation().getName(); + } + else { + out << node.getOperation().getName(); + if (node.getChildren().size() > 0) { + out << "("; + for (int i = 0; i < (int) node.getChildren().size(); i++) { + if (i > 0) + out << ", "; + out << node.getChildren()[i]; + } + out << ")"; + } + } + return out; +} + +ostream& Lepton::operator<<(ostream& out, const ParsedExpression& exp) { + out << exp.getRootNode(); + return out; +} diff --git a/lib/colvars/lepton/src/Parser.cpp b/lib/colvars/lepton/src/Parser.cpp new file mode 100644 index 0000000000..6b19d7370d --- /dev/null +++ b/lib/colvars/lepton/src/Parser.cpp @@ -0,0 +1,406 @@ +/* -------------------------------------------------------------------------- * + * Lepton * + * -------------------------------------------------------------------------- * + * This is part of the Lepton expression parser originating from * + * Simbios, the NIH National Center for Physics-Based Simulation of * + * Biological Structures at Stanford, funded under the NIH Roadmap for * + * Medical Research, grant U54 GM072970. See https://simtk.org. * + * * + * Portions copyright (c) 2009-2015 Stanford University and the Authors. * + * Authors: Peter Eastman * + * Contributors: * + * * + * Permission is hereby granted, free of charge, to any person obtaining a * + * copy of this software and associated documentation files (the "Software"), * + * to deal in the Software without restriction, including without limitation * + * the rights to use, copy, modify, merge, publish, distribute, sublicense, * + * and/or sell copies of the Software, and to permit persons to whom the * + * Software is furnished to do so, subject to the following conditions: * + * * + * The above copyright notice and this permission notice shall be included in * + * all copies or substantial portions of the Software. * + * * + * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * + * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * + * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * + * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * + * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * + * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * + * USE OR OTHER DEALINGS IN THE SOFTWARE. * + * -------------------------------------------------------------------------- */ + +#include "lepton/Parser.h" +#include "lepton/CustomFunction.h" +#include "lepton/Exception.h" +#include "lepton/ExpressionTreeNode.h" +#include "lepton/Operation.h" +#include "lepton/ParsedExpression.h" +#include +#include + +using namespace Lepton; +using namespace std; + +static const string Digits = "0123456789"; +static const string Operators = "+-*/^"; +static const bool LeftAssociative[] = {true, true, true, true, false}; +static const int Precedence[] = {0, 0, 1, 1, 3}; +static const Operation::Id OperationId[] = {Operation::ADD, Operation::SUBTRACT, Operation::MULTIPLY, Operation::DIVIDE, Operation::POWER}; + +class Lepton::ParseToken { +public: + enum Type {Number, Operator, Variable, Function, LeftParen, RightParen, Comma, Whitespace}; + + ParseToken(string text, Type type) : text(text), type(type) { + } + const string& getText() const { + return text; + } + Type getType() const { + return type; + } +private: + string text; + Type type; +}; + +string Parser::trim(const string& expression) { + // Remove leading and trailing spaces. + + int start, end; + for (start = 0; start < (int) expression.size() && isspace(expression[start]); start++) + ; + for (end = (int) expression.size()-1; end > start && isspace(expression[end]); end--) + ; + if (start == end && isspace(expression[end])) + return ""; + return expression.substr(start, end-start+1); +} + +ParseToken Parser::getNextToken(const string& expression, int start) { + char c = expression[start]; + if (c == '(') + return ParseToken("(", ParseToken::LeftParen); + if (c == ')') + return ParseToken(")", ParseToken::RightParen); + if (c == ',') + return ParseToken(",", ParseToken::Comma); + if (Operators.find(c) != string::npos) + return ParseToken(string(1, c), ParseToken::Operator); + if (isspace(c)) { + // White space + + for (int pos = start+1; pos < (int) expression.size(); pos++) { + if (!isspace(expression[pos])) + return ParseToken(expression.substr(start, pos-start), ParseToken::Whitespace); + } + return ParseToken(expression.substr(start, string::npos), ParseToken::Whitespace); + } + if (c == '.' || Digits.find(c) != string::npos) { + // A number + + bool foundDecimal = (c == '.'); + bool foundExp = false; + int pos; + for (pos = start+1; pos < (int) expression.size(); pos++) { + c = expression[pos]; + if (Digits.find(c) != string::npos) + continue; + if (c == '.' && !foundDecimal) { + foundDecimal = true; + continue; + } + if ((c == 'e' || c == 'E') && !foundExp) { + foundExp = true; + if (pos < (int) expression.size()-1 && (expression[pos+1] == '-' || expression[pos+1] == '+')) + pos++; + continue; + } + break; + } + return ParseToken(expression.substr(start, pos-start), ParseToken::Number); + } + + // A variable, function, or left parenthesis + + for (int pos = start; pos < (int) expression.size(); pos++) { + c = expression[pos]; + if (c == '(') + return ParseToken(expression.substr(start, pos-start+1), ParseToken::Function); + if (Operators.find(c) != string::npos || c == ',' || c == ')' || isspace(c)) + return ParseToken(expression.substr(start, pos-start), ParseToken::Variable); + } + return ParseToken(expression.substr(start, string::npos), ParseToken::Variable); +} + +vector Parser::tokenize(const string& expression) { + vector tokens; + int pos = 0; + while (pos < (int) expression.size()) { + ParseToken token = getNextToken(expression, pos); + if (token.getType() != ParseToken::Whitespace) + tokens.push_back(token); + pos += (int) token.getText().size(); + } + return tokens; +} + +ParsedExpression Parser::parse(const string& expression) { + return parse(expression, map()); +} + +ParsedExpression Parser::parse(const string& expression, const map& customFunctions) { + try { + // First split the expression into subexpressions. + + string primaryExpression = expression; + vector subexpressions; + while (true) { + string::size_type pos = primaryExpression.find_last_of(';'); + if (pos == string::npos) + break; + string sub = trim(primaryExpression.substr(pos+1)); + if (sub.size() > 0) + subexpressions.push_back(sub); + primaryExpression = primaryExpression.substr(0, pos); + } + + // Parse the subexpressions. + + map subexpDefs; + for (int i = 0; i < (int) subexpressions.size(); i++) { + string::size_type equalsPos = subexpressions[i].find('='); + if (equalsPos == string::npos) + throw Exception("subexpression does not specify a name"); + string name = trim(subexpressions[i].substr(0, equalsPos)); + if (name.size() == 0) + throw Exception("subexpression does not specify a name"); + vector tokens = tokenize(subexpressions[i].substr(equalsPos+1)); + int pos = 0; + subexpDefs[name] = parsePrecedence(tokens, pos, customFunctions, subexpDefs, 0); + if (pos != tokens.size()) + throw Exception("unexpected text at end of subexpression: "+tokens[pos].getText()); + } + + // Now parse the primary expression. + + vector tokens = tokenize(primaryExpression); + int pos = 0; + ExpressionTreeNode result = parsePrecedence(tokens, pos, customFunctions, subexpDefs, 0); + if (pos != tokens.size()) + throw Exception("unexpected text at end of expression: "+tokens[pos].getText()); + return ParsedExpression(result); + } + catch (Exception& ex) { + throw Exception("Parse error in expression \""+expression+"\": "+ex.what()); + } +} + +ExpressionTreeNode Parser::parsePrecedence(const vector& tokens, int& pos, const map& customFunctions, + const map& subexpressionDefs, int precedence) { + if (pos == tokens.size()) + throw Exception("unexpected end of expression"); + + // Parse the next value (number, variable, function, parenthesized expression) + + ParseToken token = tokens[pos]; + ExpressionTreeNode result; + if (token.getType() == ParseToken::Number) { + double value; + stringstream(token.getText()) >> value; + result = ExpressionTreeNode(new Operation::Constant(value)); + pos++; + } + else if (token.getType() == ParseToken::Variable) { + map::const_iterator subexp = subexpressionDefs.find(token.getText()); + if (subexp == subexpressionDefs.end()) { + Operation* op = new Operation::Variable(token.getText()); + result = ExpressionTreeNode(op); + } + else + result = subexp->second; + pos++; + } + else if (token.getType() == ParseToken::LeftParen) { + pos++; + result = parsePrecedence(tokens, pos, customFunctions, subexpressionDefs, 0); + if (pos == tokens.size() || tokens[pos].getType() != ParseToken::RightParen) + throw Exception("unbalanced parentheses"); + pos++; + } + else if (token.getType() == ParseToken::Function) { + pos++; + vector args; + bool moreArgs; + do { + args.push_back(parsePrecedence(tokens, pos, customFunctions, subexpressionDefs, 0)); + moreArgs = (pos < (int) tokens.size() && tokens[pos].getType() == ParseToken::Comma); + if (moreArgs) + pos++; + } while (moreArgs); + if (pos == tokens.size() || tokens[pos].getType() != ParseToken::RightParen) + throw Exception("unbalanced parentheses"); + pos++; + Operation* op = getFunctionOperation(token.getText(), customFunctions); + try { + result = ExpressionTreeNode(op, args); + } + catch (...) { + delete op; + throw; + } + } + else if (token.getType() == ParseToken::Operator && token.getText() == "-") { + pos++; + ExpressionTreeNode toNegate = parsePrecedence(tokens, pos, customFunctions, subexpressionDefs, 2); + result = ExpressionTreeNode(new Operation::Negate(), toNegate); + } + else + throw Exception("unexpected token: "+token.getText()); + + // Now deal with the next binary operator. + + while (pos < (int) tokens.size() && tokens[pos].getType() == ParseToken::Operator) { + token = tokens[pos]; + int opIndex = (int) Operators.find(token.getText()); + int opPrecedence = Precedence[opIndex]; + if (opPrecedence < precedence) + return result; + pos++; + ExpressionTreeNode arg = parsePrecedence(tokens, pos, customFunctions, subexpressionDefs, LeftAssociative[opIndex] ? opPrecedence+1 : opPrecedence); + Operation* op = getOperatorOperation(token.getText()); + try { + result = ExpressionTreeNode(op, result, arg); + } + catch (...) { + delete op; + throw; + } + } + return result; +} + +Operation* Parser::getOperatorOperation(const std::string& name) { + switch (OperationId[Operators.find(name)]) { + case Operation::ADD: + return new Operation::Add(); + case Operation::SUBTRACT: + return new Operation::Subtract(); + case Operation::MULTIPLY: + return new Operation::Multiply(); + case Operation::DIVIDE: + return new Operation::Divide(); + case Operation::POWER: + return new Operation::Power(); + default: + throw Exception("unknown operator"); + } +} + +Operation* Parser::getFunctionOperation(const std::string& name, const map& customFunctions) { + + static map opMap; + if (opMap.size() == 0) { + opMap["sqrt"] = Operation::SQRT; + opMap["exp"] = Operation::EXP; + opMap["log"] = Operation::LOG; + opMap["sin"] = Operation::SIN; + opMap["cos"] = Operation::COS; + opMap["sec"] = Operation::SEC; + opMap["csc"] = Operation::CSC; + opMap["tan"] = Operation::TAN; + opMap["cot"] = Operation::COT; + opMap["asin"] = Operation::ASIN; + opMap["acos"] = Operation::ACOS; + opMap["atan"] = Operation::ATAN; + opMap["sinh"] = Operation::SINH; + opMap["cosh"] = Operation::COSH; + opMap["tanh"] = Operation::TANH; + opMap["erf"] = Operation::ERF; + opMap["erfc"] = Operation::ERFC; + opMap["step"] = Operation::STEP; + opMap["delta"] = Operation::DELTA; + opMap["square"] = Operation::SQUARE; + opMap["cube"] = Operation::CUBE; + opMap["recip"] = Operation::RECIPROCAL; + opMap["min"] = Operation::MIN; + opMap["max"] = Operation::MAX; + opMap["abs"] = Operation::ABS; + opMap["floor"] = Operation::FLOOR; + opMap["ceil"] = Operation::CEIL; + opMap["select"] = Operation::SELECT; + } + string trimmed = name.substr(0, name.size()-1); + + // First check custom functions. + + map::const_iterator custom = customFunctions.find(trimmed); + if (custom != customFunctions.end()) + return new Operation::Custom(trimmed, custom->second->clone()); + + // Now try standard functions. + + map::const_iterator iter = opMap.find(trimmed); + if (iter == opMap.end()) + throw Exception("unknown function: "+trimmed); + switch (iter->second) { + case Operation::SQRT: + return new Operation::Sqrt(); + case Operation::EXP: + return new Operation::Exp(); + case Operation::LOG: + return new Operation::Log(); + case Operation::SIN: + return new Operation::Sin(); + case Operation::COS: + return new Operation::Cos(); + case Operation::SEC: + return new Operation::Sec(); + case Operation::CSC: + return new Operation::Csc(); + case Operation::TAN: + return new Operation::Tan(); + case Operation::COT: + return new Operation::Cot(); + case Operation::ASIN: + return new Operation::Asin(); + case Operation::ACOS: + return new Operation::Acos(); + case Operation::ATAN: + return new Operation::Atan(); + case Operation::SINH: + return new Operation::Sinh(); + case Operation::COSH: + return new Operation::Cosh(); + case Operation::TANH: + return new Operation::Tanh(); + case Operation::ERF: + return new Operation::Erf(); + case Operation::ERFC: + return new Operation::Erfc(); + case Operation::STEP: + return new Operation::Step(); + case Operation::DELTA: + return new Operation::Delta(); + case Operation::SQUARE: + return new Operation::Square(); + case Operation::CUBE: + return new Operation::Cube(); + case Operation::RECIPROCAL: + return new Operation::Reciprocal(); + case Operation::MIN: + return new Operation::Min(); + case Operation::MAX: + return new Operation::Max(); + case Operation::ABS: + return new Operation::Abs(); + case Operation::FLOOR: + return new Operation::Floor(); + case Operation::CEIL: + return new Operation::Ceil(); + case Operation::SELECT: + return new Operation::Select(); + default: + throw Exception("unknown function"); + } +} diff --git a/lib/gpu/.gitignore b/lib/gpu/.gitignore index 228a9f7731..7b5254e480 100644 --- a/lib/gpu/.gitignore +++ b/lib/gpu/.gitignore @@ -1,4 +1,7 @@ -obj -obj_ocl -ocl_get_devices -nvc_get_devices +/obj +/obj_ocl +/ocl_get_devices +/nvc_get_devices +/*.cubin +/*_cubin.h +/*_cl.h diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py index d396be5e1a..13d7ad157e 100644 --- a/lib/gpu/Install.py +++ b/lib/gpu/Install.py @@ -3,44 +3,57 @@ # Install.py tool to build the GPU library # used to automate the steps described in the README file in this dir -import sys,os,re,commands +from __future__ import print_function +import sys,os,subprocess # help message help = """ -Syntax: python Install.py -i isuffix -h hdir -a arch -p precision -e esuffix -m -o osuffix - specify one or more options, order does not matter - copies an existing Makefile.isuffix in lib/gpu to Makefile.auto - optionally edits these variables in Makefile.auto: - CUDA_HOME, CUDA_ARCH, CUDA_PRECISION, EXTRAMAKE - optionally uses Makefile.auto to build the GPU library -> libgpu.a - and to copy a Makefile.lammps.esuffix -> Makefile.lammps - optionally copies Makefile.auto to a new Makefile.osuffix +Syntax from src dir: make lib-gpu args="-m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix" +Syntax from lib dir: python Install.py -m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix - -i = use Makefile.isuffix as starting point, copy to Makefile.auto - default isuffix = linux +specify one or more options, order does not matter + +copies an existing Makefile.machine in lib/gpu to Makefile.auto +optionally edits these variables in Makefile.auto: + CUDA_HOME, CUDA_ARCH, CUDA_PRECISION, EXTRAMAKE +optionally uses Makefile.auto to build the GPU library -> libgpu.a + and to copy a Makefile.lammps.esuffix -> Makefile.lammps +optionally copies Makefile.auto to a new Makefile.osuffix + + -m = use Makefile.machine as starting point, copy to Makefile.auto + default machine = linux -h = set CUDA_HOME variable in Makefile.auto to hdir hdir = path to NVIDIA Cuda software, e.g. /usr/local/cuda -a = set CUDA_ARCH variable in Makefile.auto to arch - use arch = ?? for K40 (Tesla) - use arch = 37 for dual K80 (Tesla) - use arch = 60 for P100 (Pascal) + use arch = 20 for Tesla C2050/C2070 (Fermi) (deprecated as of CUDA 8.0) + or GeForce GTX 580 or similar + use arch = 30 for Tesla K10 (Kepler) + use arch = 35 for Tesla K40 (Kepler) or GeForce GTX Titan or similar + use arch = 37 for Tesla dual K80 (Kepler) + use arch = 60 for Tesla P100 (Pascal) -p = set CUDA_PRECISION variable in Makefile.auto to precision use precision = double or mixed or single -e = set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.esuffix - -m = make the GPU library using Makefile.auto + -b = make the GPU library using Makefile.auto first performs a "make clean" - produces libgpu.a if successful + then produces libgpu.a if successful also copies EXTRAMAKE file -> Makefile.lammps -e can set which Makefile.lammps.esuffix file is copied -o = copy final Makefile.auto to Makefile.osuffix + +Examples: + +make lib-gpu args="-b" # build GPU lib with default Makefile.linux +make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision +make lib-gpu args="-m mpi -a 35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings """ # print error message or help def error(str=None): - if not str: print help - else: print "ERROR",str + if not str: print(help) + else: print("ERROR",str) sys.exit() # parse args @@ -56,7 +69,7 @@ outflag = 0 iarg = 0 while iarg < nargs: - if args[iarg] == "-i": + if args[iarg] == "-m": if iarg+2 > nargs: error() isuffix = args[iarg+1] iarg += 2 @@ -80,7 +93,7 @@ while iarg < nargs: eflag = 1 lmpsuffix = args[iarg+1] iarg += 2 - elif args[iarg] == "-m": + elif args[iarg] == "-b": makeflag = 1 iarg += 1 elif args[iarg] == "-o": @@ -95,10 +108,10 @@ if pflag: elif precision == "mixed": precstr = "-D_SINGLE_DOUBLE" elif precision == "single": precstr = "-D_SINGLE_SINGLE" else: error("Invalid precision setting") - + # create Makefile.auto # reset EXTRAMAKE, CUDA_HOME, CUDA_ARCH, CUDA_PRECISION if requested - + if not os.path.exists("Makefile.%s" % isuffix): error("lib/gpu/Makefile.%s does not exist" % isuffix) @@ -108,9 +121,9 @@ fp = open("Makefile.auto",'w') for line in lines: words = line.split() if len(words) != 3: - print >>fp,line, + fp.write(line) continue - + if hflag and words[0] == "CUDA_HOME" and words[1] == '=': line = line.replace(words[2],hdir) if aflag and words[0] == "CUDA_ARCH" and words[1] == '=': @@ -119,20 +132,20 @@ for line in lines: line = line.replace(words[2],precstr) if eflag and words[0] == "EXTRAMAKE" and words[1] == '=': line = line.replace(words[2],"Makefile.lammps.%s" % lmpsuffix) - - print >>fp,line, + fp.write(line) fp.close() # perform make # make operations copies EXTRAMAKE file to Makefile.lammps if makeflag: - print "Building libgpu.a ..." + print("Building libgpu.a ...") cmd = "rm -f libgpu.a" - commands.getoutput(cmd) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) cmd = "make -f Makefile.auto clean; make -f Makefile.auto" - commands.getoutput(cmd) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + print(txt.decode('UTF-8')) if not os.path.exists("libgpu.a"): error("Build of lib/gpu/libgpu.a was NOT successful") if not os.path.exists("Makefile.lammps"): @@ -141,6 +154,6 @@ if makeflag: # copy new Makefile.auto to Makefile.osuffix if outflag: - print "Creating new Makefile.%s" % osuffix + print("Creating new Makefile.%s" % osuffix) cmd = "cp Makefile.auto Makefile.%s" % osuffix - commands.getoutput(cmd) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index d72c0ba437..ed5b6092d3 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -35,9 +35,9 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) +CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) -Xcompiler -fPIC -CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC +CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias BIN_DIR = ./ diff --git a/lib/gpu/Makefile.mingw32-cross b/lib/gpu/Makefile.mingw32-cross deleted file mode 100644 index 6f77634755..0000000000 --- a/lib/gpu/Makefile.mingw32-cross +++ /dev/null @@ -1,17 +0,0 @@ -CUDA_HOME = ../../tools/mingw-cross/OpenCL - -OCL_CPP = i686-w64-mingw32-g++ -O2 -march=i686 -mtune=generic -mfpmath=387 \ - -mpc64 -DMPI_GERYON -DUCL_NO_EXIT -I../../src/STUBS \ - -I$(CUDA_HOME)/include -OCL_LINK = -static -Wl,--enable-stdcall-fixup -L$(CUDA_HOME)/../Obj_mingw32 -Wl,-Bdynamic,-lOpenCL,-Bstatic -L../../src/STUBS -lmpi_mingw32 -OCL_PREC = -D_SINGLE_DOUBLE -OCL_TUNE = -DFERMI_OCL -EXTRAMAKE = Makefile.lammps.mingw-cross - -BIN_DIR = Obj_mingw32 -OBJ_DIR = Obj_mingw32 -LIB_DIR = Obj_mingw32 -AR = i686-w64-mingw32-ar -BSH = /bin/sh - -include Opencl.makefile diff --git a/lib/gpu/Makefile.mingw32-cross-mpi b/lib/gpu/Makefile.mingw32-cross-mpi deleted file mode 100644 index 94099cd90b..0000000000 --- a/lib/gpu/Makefile.mingw32-cross-mpi +++ /dev/null @@ -1,19 +0,0 @@ -CUDA_HOME = ../../tools/mingw-cross/OpenCL - -OCL_CPP = i686-w64-mingw32-g++ -O2 -march=i686 -mtune=generic -mfpmath=387 \ - -mpc64 -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include \ - -I../../tools/mingw-cross/mpich2-win32/include/ \ - -DMPICH_IGNORE_CXX_SEEK -OCL_LINK = -static -Wl,--enable-stdcall-fixup -L$(CUDA_HOME)/../Obj_mingw32 -Wl,-Bdynamic,-lOpenCL,-Bstatic \ - -L../../tools/mingw-cross/mpich2-win32/lib -lmpi -OCL_PREC = -D_SINGLE_DOUBLE -OCL_TUNE = -DFERMI_OCL -EXTRAMAKE = Makefile.lammps.mingw-cross - -BIN_DIR = Obj_mingw32-mpi -OBJ_DIR = Obj_mingw32-mpi -LIB_DIR = Obj_mingw32-mpi -AR = i686-w64-mingw32-ar -BSH = /bin/sh - -include Opencl.makefile diff --git a/lib/gpu/Makefile.mingw64-cross b/lib/gpu/Makefile.mingw64-cross deleted file mode 100644 index 54f6af8c65..0000000000 --- a/lib/gpu/Makefile.mingw64-cross +++ /dev/null @@ -1,18 +0,0 @@ -CUDA_HOME = ../../tools/mingw-cross/OpenCL - -OCL_CPP = x86_64-w64-mingw32-g++ -O3 -march=core2 -mtune=core2 -mpc64 \ - -msse2 -DMPI_GERYON -DUCL_NO_EXIT -I../../src/STUBS \ - -I$(CUDA_HOME)/include -OCL_LINK = -static -Wl,--enable-stdcall-fixup -L$(CUDA_HOME)/../Obj_mingw64 -Wl,-Bdynamic,-lOpenCL,-Bstatic \ - -L../../src/STUBS -lmpi_mingw64 -OCL_PREC = -D_SINGLE_DOUBLE -OCL_TUNE = -DFERMI_OCL -EXTRAMAKE = Makefile.lammps.mingw-cross - -BIN_DIR = Obj_mingw64 -OBJ_DIR = Obj_mingw64 -LIB_DIR = Obj_mingw64 -AR = x86_64-w64-mingw32-ar -BSH = /bin/sh - -include Opencl.makefile diff --git a/lib/gpu/Makefile.mingw64-cross-mpi b/lib/gpu/Makefile.mingw64-cross-mpi deleted file mode 100644 index 2ff72d98b1..0000000000 --- a/lib/gpu/Makefile.mingw64-cross-mpi +++ /dev/null @@ -1,20 +0,0 @@ -CUDA_HOME = ../../tools/mingw-cross/OpenCL - -OCL_CPP = x86_64-w64-mingw32-g++ -O3 -march=core2 -mtune=core2 -mpc64 \ - -msse2 -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include \ - -I../../tools/mingw-cross/mpich2-win64/include/ \ - -DMPICH_IGNORE_CXX_SEEK - -OCL_LINK = -static -Wl,--enable-stdcall-fixup -L$(CUDA_HOME)/../Obj_mingw64 -Wl,-Bdynamic,-lOpenCL,-Bstatic \ - -L../../tools/mingw-cross/mpich2-win64/lib -lmpi -OCL_PREC = -D_SINGLE_DOUBLE -OCL_TUNE = -DFERMI_OCL -EXTRAMAKE = Makefile.lammps.mingw-cross - -BIN_DIR = Obj_mingw64-mpi -OBJ_DIR = Obj_mingw64-mpi -LIB_DIR = Obj_mingw64-mpi -AR = x86_64-w64-mingw32-ar -BSH = /bin/sh - -include Opencl.makefile diff --git a/lib/gpu/Makefile.mpi b/lib/gpu/Makefile.mpi new file mode 120000 index 0000000000..8bad27d081 --- /dev/null +++ b/lib/gpu/Makefile.mpi @@ -0,0 +1 @@ +Makefile.linux \ No newline at end of file diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial index 809e99cc94..9348dc565a 100644 --- a/lib/gpu/Makefile.serial +++ b/lib/gpu/Makefile.serial @@ -1,5 +1,5 @@ # /* ---------------------------------------------------------------------- -# Generic Makefile for CUDA using MPI STUBS library +# Generic Linux Makefile for CUDA # - Change CUDA_ARCH for your GPU # ------------------------------------------------------------------------- */ @@ -7,23 +7,38 @@ EXTRAMAKE = Makefile.lammps.standard -CUDA_HOME = $(HOME)/cuda +ifeq ($(CUDA_HOME),) +CUDA_HOME = /usr/local/cuda +endif + NVCC = nvcc # Tesla CUDA -CUDA_ARCH = -arch=sm_20 +CUDA_ARCH = -arch=sm_21 # newer CUDA #CUDA_ARCH = -arch=sm_13 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE +CUDA_ARCH = -arch=sm_35 + +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +# precision for GPU calculations +# -D_SINGLE_SINGLE # Single precision for all calculations +# -D_DOUBLE_DOUBLE # Double precision for all calculations +# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double CUDA_PRECISION = -D_SINGLE_DOUBLE -CUDA_INCLUDE = -I$(CUDA_HOME)/include -CUDA_LIB = -L$(CUDA_HOME)/lib64 -L../../src/STUBS -lmpi -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math -CUDR_CPP = g++ -DMPI_GERYON -DUCL_NO_EXIT -I../../src/STUBS -CUDR_OPTS = -O2 +CUDA_INCLUDE = -I$(CUDA_HOME)/include +CUDA_LIB = -L$(CUDA_HOME)/lib64 -L../../src/STUBS -lmpi_stubs +CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) + +CUDR_CPP = g++ -DMPI_GERYON -DUCL_NO_EXIT -fPIC -I../../src/STUBS +CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias BIN_DIR = ./ OBJ_DIR = ./ @@ -31,5 +46,7 @@ LIB_DIR = ./ AR = ar BSH = /bin/sh +CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini + include Nvidia.makefile diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile index ee2eb72632..5f692cf66c 100644 --- a/lib/gpu/Nvidia.makefile +++ b/lib/gpu/Nvidia.makefile @@ -76,7 +76,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \ $(OBJ_DIR)/lal_coul.o $(OBJ_DIR)/lal_coul_ext.o \ $(OBJ_DIR)/lal_coul_debye.o $(OBJ_DIR)/lal_coul_debye_ext.o \ $(OBJ_DIR)/lal_zbl.o $(OBJ_DIR)/lal_zbl_ext.o \ - $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o + $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \ + $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \ @@ -131,7 +132,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/coul.cubin $(OBJ_DIR)/coul_cubin.h \ $(OBJ_DIR)/coul_debye.cubin $(OBJ_DIR)/coul_debye_cubin.h \ $(OBJ_DIR)/zbl.cubin $(OBJ_DIR)/zbl_cubin.h \ - $(OBJ_DIR)/lj_cubic.cubin $(OBJ_DIR)/lj_cubic_cubin.h + $(OBJ_DIR)/lj_cubic.cubin $(OBJ_DIR)/lj_cubic_cubin.h \ + $(OBJ_DIR)/ufm.cubin $(OBJ_DIR)/ufm_cubin.h all: $(OBJ_DIR) $(GPU_LIB) $(EXECS) @@ -705,6 +707,18 @@ $(OBJ_DIR)/dpd.cubin: lal_dpd.cu lal_precision.h lal_preprocessor.h $(OBJ_DIR)/dpd_cubin.h: $(OBJ_DIR)/dpd.cubin $(OBJ_DIR)/dpd.cubin $(BIN2C) -c -n dpd $(OBJ_DIR)/dpd.cubin > $(OBJ_DIR)/dpd_cubin.h +$(OBJ_DIR)/ufm.cubin: lal_ufm.cu lal_precision.h lal_preprocessor.h + $(CUDA) --cubin -DNV_KERNEL -o $@ lal_ufm.cu + +$(OBJ_DIR)/ufm_cubin.h: $(OBJ_DIR)/ufm.cubin $(OBJ_DIR)/ufm.cubin + $(BIN2C) -c -n ufm $(OBJ_DIR)/ufm.cubin > $(OBJ_DIR)/ufm_cubin.h + +$(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cubin.h $(OBJ_DIR)/lal_base_atomic.o + $(CUDR) -o $@ -c lal_ufm.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h + $(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index f116508ae5..bb07151447 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -65,7 +65,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \ $(OBJ_DIR)/lal_coul.o $(OBJ_DIR)/lal_coul_ext.o \ $(OBJ_DIR)/lal_coul_debye.o $(OBJ_DIR)/lal_coul_debye_ext.o \ $(OBJ_DIR)/lal_zbl.o $(OBJ_DIR)/lal_zbl_ext.o \ - $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o + $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \ + $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \ @@ -93,7 +94,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/tersoff_cl.h $(OBJ_DIR)/tersoff_zbl_cl.h \ $(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \ $(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \ - $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h + $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \ + $(OBJ_DIR)/ufm_cl.h OCL_EXECS = $(BIN_DIR)/ocl_get_devices @@ -577,6 +579,15 @@ $(OBJ_DIR)/lal_lj_cubic.o: $(ALL_H) lal_lj_cubic.h lal_lj_cubic.cpp $(OBJ_DIR)/ $(OBJ_DIR)/lal_lj_cubic_ext.o: $(ALL_H) lal_lj_cubic.h lal_lj_cubic_ext.cpp lal_base_atomic.h $(OCL) -o $@ -c lal_lj_cubic_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/ufm_cl.h: lal_ufm.cu $(PRE1_H) + $(BSH) ./geryon/file_to_cstr.sh ufm $(PRE1_H) lal_ufm.cu $(OBJ_DIR)/ufm_cl.h; + +$(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/lal_base_atomic.o + $(OCL) -o $@ -c lal_ufm.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h + $(OCL) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) + $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK) diff --git a/lib/gpu/README b/lib/gpu/README index b26897e885..15b65516ac 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -135,6 +135,7 @@ Current styles supporting GPU acceleration: 38 yukawa/colloid 39 yukawa 40 pppm + 41 ufm MULTIPLE LAMMPS PROCESSES diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h index 20656c8489..138b03c091 100644 --- a/lib/gpu/geryon/ocl_device.h +++ b/lib/gpu/geryon/ocl_device.h @@ -140,8 +140,13 @@ class UCL_Device { inline void push_command_queue() { cl_int errorv; _cq.push_back(cl_command_queue()); - _cq.back()=clCreateCommandQueue(_context,_cl_device, - CL_QUEUE_PROFILING_ENABLE,&errorv); + +#ifdef CL_VERSION_2_0 + cl_queue_properties props[] = {CL_QUEUE_PROPERTIES, CL_QUEUE_PROFILING_ENABLE, 0}; + _cq.back()=clCreateCommandQueueWithProperties(_context, _cl_device, props, &errorv); +#else + _cq.back()=clCreateCommandQueue(_context, _cl_device, CL_QUEUE_PROFILING_ENABLE, &errorv); +#endif if (errorv!=CL_SUCCESS) { std::cerr << "Could not create command queue on device: " << name() << std::endl; diff --git a/lib/gpu/lal_aux_fun1.h b/lib/gpu/lal_aux_fun1.h index b40bb7f943..47a216ff6f 100644 --- a/lib/gpu/lal_aux_fun1.h +++ b/lib/gpu/lal_aux_fun1.h @@ -22,21 +22,21 @@ offset=tid & (t_per_atom-1); \ ii=fast_mul((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom)+tid/t_per_atom; -#define nbor_info(nbor_mem, packed_mem, nbor_stride, t_per_atom, ii, offset, \ - i, numj, stride, nbor_end, nbor_begin) \ - i=nbor_mem[ii]; \ - nbor_begin=ii+nbor_stride; \ - numj=nbor_mem[nbor_begin]; \ - if (nbor_mem==packed_mem) { \ - nbor_begin+=nbor_stride+fast_mul(ii,t_per_atom-1); \ - stride=fast_mul(t_per_atom,nbor_stride); \ - nbor_end=nbor_begin+fast_mul(numj/t_per_atom,stride)+(numj & (t_per_atom-1)); \ +#define nbor_info(dev_nbor, dev_packed, nbor_pitch, t_per_atom, ii, offset, \ + i, numj, n_stride, nbor_end, nbor_begin) \ + i=dev_nbor[ii]; \ + nbor_begin=ii+nbor_pitch; \ + numj=dev_nbor[nbor_begin]; \ + if (dev_nbor==dev_packed) { \ + nbor_begin+=nbor_pitch+fast_mul(ii,t_per_atom-1); \ + n_stride=fast_mul(t_per_atom,nbor_pitch); \ + nbor_end=nbor_begin+fast_mul(numj/t_per_atom,n_stride)+(numj & (t_per_atom-1)); \ nbor_begin+=offset; \ } else { \ - nbor_begin+=nbor_stride; \ - nbor_begin=nbor_mem[nbor_begin]; \ + nbor_begin+=nbor_pitch; \ + nbor_begin=dev_nbor[nbor_begin]; \ nbor_end=nbor_begin+numj; \ - stride=t_per_atom; \ + n_stride=t_per_atom; \ nbor_begin+=offset; \ } diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index f772e36295..aa77a48c66 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -20,7 +20,7 @@ using namespace LAMMPS_AL; extern Device global_device; template -BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { +BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); @@ -53,8 +53,8 @@ int BaseThreeT::init_three(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, - const char *k_two, const char *k_three_center, - const char *k_three_end) { + const char *two, const char *three_center, + const char *three_end, const char *short_nbor) { screen=_screen; int gpu_nbor=0; @@ -70,10 +70,10 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _gpu_host=1; _threads_per_atom=device->threads_per_atom(); - if (_threads_per_atom>1 && gpu_nbor==0) { + if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1 nbor->packing(true); _nbor_data=&(nbor->dev_packed); - } else + } else // neigh yes or tpa == 1 _nbor_data=&(nbor->dev_nbor); if (_threads_per_atom*_threads_per_atom>device->warp_size()) return -10; @@ -97,7 +97,7 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _block_pair=device->pair_block_size(); _block_size=device->block_ellipse(); - compile_kernels(*ucl_device,pair_program,k_two,k_three_center,k_three_end); + compile_kernels(*ucl_device,pair_program,two,three_center,three_end,short_nbor); // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -113,6 +113,11 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _max_an_bytes+=ans2->gpu_bytes(); #endif + int ef_nall=nall; + if (ef_nall==0) + ef_nall=2000; + dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE); + return 0; } @@ -136,6 +141,7 @@ void BaseThreeT::clear_atomic() { k_three_end.clear(); k_three_end_vatom.clear(); k_pair.clear(); + k_short_nbor.clear(); delete pair_program; _compiled=false; } @@ -143,6 +149,7 @@ void BaseThreeT::clear_atomic() { time_pair.clear(); hd_balancer.clear(); + dev_short_nbor.clear(); nbor->clear(); ans->clear(); #ifdef THREE_CONCURRENT @@ -169,6 +176,8 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist, if (!success) return NULL; + _nall = nall; + // originally the requirement that nall == nlist was enforced // to allow direct indexing neighbors of neighbors after re-arrangement // nbor->get_host3(nall,nlist,ilist,numj,firstneigh,block_size()); @@ -203,6 +212,8 @@ inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum, return 0; atom->cast_copy_x(host_x,host_type); + _nall = nall; + int mn; nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag, nspecial, special, success, mn); @@ -247,12 +258,22 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); if (!success) return; + _max_nbors = nbor->max_nbor_loop(nlist,numj,ilist); } atom->cast_x_data(host_x,host_type); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); + // re-allocate dev_short_nbor if necessary + if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + dev_short_nbor.resize((2+_max_nbors)*_nmax); + } + + // _ainum to be used in loop() for short neighbor list build + _ainum = nlist; + int evatom=0; if (eatom || vatom) evatom=1; @@ -300,7 +321,7 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, // Build neighbor list on GPU if necessary if (ago==0) { - build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + _max_nbors = build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return NULL; @@ -313,6 +334,15 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, *ilist=nbor->host_ilist.begin(); *jnum=nbor->host_acc.begin(); + // re-allocate dev_short_nbor if necessary + if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + dev_short_nbor.resize((2+_max_nbors)*_nmax); + } + + // _ainum to be used in loop() for short neighbor list build + _ainum = nall; + int evatom=0; if (eatom || vatom) evatom=1; @@ -339,19 +369,20 @@ double BaseThreeT::host_memory_usage_atomic() const { template void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, - const char *ktwo, const char *kthree_center, - const char *kthree_end) { + const char *two, const char *three_center, + const char *three_end, const char* short_nbor) { if (_compiled) return; - std::string vatom_name=std::string(kthree_end)+"_vatom"; + std::string vatom_name=std::string(three_end)+"_vatom"; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); - k_three_center.set_function(*pair_program,kthree_center); - k_three_end.set_function(*pair_program,kthree_end); + k_three_center.set_function(*pair_program,three_center); + k_three_end.set_function(*pair_program,three_end); k_three_end_vatom.set_function(*pair_program,vatom_name.c_str()); - k_pair.set_function(*pair_program,ktwo); + k_pair.set_function(*pair_program,two); + k_short_nbor.set_function(*pair_program,short_nbor); pos_tex.get_texture(*pair_program,"pos_tex"); #ifdef THREE_CONCURRENT diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h index 4f27ecdf92..f5f36863c4 100644 --- a/lib/gpu/lal_base_three.h +++ b/lib/gpu/lal_base_three.h @@ -56,7 +56,8 @@ class BaseThree { const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const void *pair_program, const char *k_two, - const char *k_three_center, const char *k_three_end); + const char *k_three_center, const char *k_three_end, + const char *k_short_nbor=NULL); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); @@ -73,18 +74,18 @@ class BaseThree { } /// Check if there is enough storage for neighbors and realloc if not - /** \param nlocal number of particles whose nbors must be stored on device - * \param host_inum number of particles whose nbors need to copied to host - * \param current maximum number of neighbors + /** \param inum number of particles whose nbors must be stored on device + * \param max_nbors maximum number of neighbors + * \param success set to false if insufficient memory * \note olist_size=total number of local particles **/ inline void resize_local(const int inum, const int max_nbors, bool &success) { nbor->resize(inum,max_nbors,success); } /// Check if there is enough storage for neighbors and realloc if not - /** \param nlocal number of particles whose nbors must be stored on device + /** \param inum number of particles whose nbors must be stored on device * \param host_inum number of particles whose nbors need to copied to host - * \param current maximum number of neighbors + * \param max_nbors current maximum number of neighbors * \note host_inum is 0 if the host is performing neighboring * \note nlocal+host_inum=total number local particles * \note olist_size=0 **/ @@ -143,14 +144,6 @@ class BaseThree { const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success); - /// Pair loop with device neighboring - int * compute(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); - /// Pair loop with device neighboring int ** compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, @@ -193,6 +186,9 @@ class BaseThree { /// Neighbor data Neighbor *nbor; + UCL_D_Vec dev_short_nbor; + UCL_Kernel k_short_nbor; + // ------------------------- DEVICE KERNELS ------------------------- UCL_Program *pair_program; UCL_Kernel k_pair, k_three_center, k_three_end, k_three_end_vatom; @@ -207,12 +203,13 @@ class BaseThree { int _block_pair, _block_size, _threads_per_atom, _end_command_queue; int _gpu_nbor; double _max_bytes, _max_an_bytes; + int _max_nbors, _ainum, _nall; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; void compile_kernels(UCL_Device &dev, const void *pair_string, - const char *k_two, const char *k_three_center, - const char *k_three_end); + const char *two, const char *three_center, + const char *three_end, const char* short_nbor); virtual void loop(const bool _eflag, const bool _vflag, const int evatom) = 0; diff --git a/lib/gpu/lal_lj_expand_ext.cpp b/lib/gpu/lal_lj_expand_ext.cpp index 94a57192b9..a9c791803b 100644 --- a/lib/gpu/lal_lj_expand_ext.cpp +++ b/lib/gpu/lal_lj_expand_ext.cpp @@ -92,7 +92,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, // --------------------------------------------------------------------------- // Copy updated coeffs from host to device // --------------------------------------------------------------------------- -int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, +void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **offset, double **shift) { int world_me=LJEMF.device->world_me(); diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 3492d7030e..24984e4878 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -55,7 +55,7 @@ int SWT::init(const int ntypes, const int nlocal, const int nall, const int max_ int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,sw,"k_sw","k_sw_three_center", - "k_sw_three_end"); + "k_sw_three_end","k_sw_short_nbor"); if (success!=0) return success; @@ -193,19 +193,30 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + // build the short neighbor list + int ainum=this->_ainum; + int nbor_pitch=this->nbor->nbor_pitch(); + int GX=static_cast(ceil(static_cast(ainum)/ (BX/this->_threads_per_atom))); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &sw3, &map, &elem2param, &_nelements, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 - int ainum=this->ans->inum(); - int nbor_pitch=this->nbor->nbor_pitch(); + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); this->time_pair.start(); - + this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -217,6 +228,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -231,7 +243,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -240,7 +252,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu index 46330c59e4..517de70691 100644 --- a/lib/gpu/lal_sw.cu +++ b/lib/gpu/lal_sw.cu @@ -130,6 +130,63 @@ texture sw3_tex; #endif +__kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict sw3, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (iiinit_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff,"k_tersoff_repulsive", - "k_tersoff_three_center", "k_tersoff_three_end"); + "k_tersoff_three_center", "k_tersoff_three_end", + "k_tersoff_short_nbor"); if (success!=0) return success; @@ -157,11 +158,16 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; i(host_cutsq[i]); + if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; + } cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); + _cutshortsq = static_cast(cutsqmax); + UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -219,171 +225,6 @@ double TersoffT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, - const double cpu_time, bool &success) { - this->acc_timers(); - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return; - } - - int ago=this->hd_balancer.ago_first(f_ago); - int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - _max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); - } - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { - this->acc_timers(); - - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return NULL; - } - - this->hd_balancer.balance(cpu_time); - int inum=this->hd_balancer.get_gpu_count(ago,inum_full); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - _max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); - } - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -402,9 +243,40 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int ainum=this->ans->inum(); + // build the short neighbor list + int ainum=this->_ainum; int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + int GX=static_cast(ceil(static_cast(ainum)/ + (BX/this->_threads_per_atom))); + + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &cutsq, &map, + &elem2param, &_nelements, &_nparams, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + + this->k_zeta.set_size(GX,BX); + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, + &_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); this->time_pair.start(); @@ -412,6 +284,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq, &map, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -423,6 +296,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -437,7 +311,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -446,7 +320,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index b7d48d9e34..cec0ccc443 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -106,7 +106,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ @@ -155,7 +155,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ z += shfl_xor(z, s, t_per_atom); \ @@ -164,6 +164,65 @@ texture ts5_tex; #endif +__kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, + const __global numtyp *restrict cutsq, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; // compute zeta_ij z = (acctyp)0; int nbor_k = nborj_start-offset_j+offset_k; - for ( ; nbor_k < nbor_end; nbor_k+=n_stride) { - int k=dev_packed[nbor_k]; + int k_end = nbor_end; + if (dev_packed==dev_nbor) { + int numk = dev_short_nbor[nbor_k-n_stride]; + k_end = nbor_k+fast_mul(numk,n_stride); + } + + for ( ; nbor_k < k_end; nbor_k+=n_stride) { + int k=nbor_mem[nbor_k]; k &= NEIGHMASK; if (k == j) continue; @@ -284,10 +357,12 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); - store_zeta(z, tid, t_per_atom, offset_k); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j; + if (dev_packed==dev_nbor) idx -= n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); + acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); numtyp ijparam_lam2 = ts1_ijparam.y; @@ -330,6 +405,7 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -356,8 +432,8 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, __syncthreads(); if (ii0) - energy+=feng[1]; - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (eflag>0) + energy+=feng[1]; + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor @@ -428,6 +511,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -461,20 +545,28 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, if (ii cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -497,9 +588,11 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j; + if (dev_packed==dev_nbor) idx -= n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -520,9 +613,15 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, virial[5] += delr1[1]*delr1[2]*mforce; } - int nbor_k=nborj_start-offset_j+offset_k; - for ( ; nbor_k cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -683,13 +790,20 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, k_end=nbor_k+numk; nbor_k+=offset_k; } + + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } int nbork_start = nbor_k; // look up for zeta_ji: find i in the j's neighbor list int m = tid / t_per_atom; int ijnum = -1; for ( ; nbor_k cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -909,13 +1035,20 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, k_end=nbor_k+numk; nbor_k+=offset_k; } + + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } int nbork_start = nbor_k; // look up for zeta_ji int m = tid / t_per_atom; int ijnum = -1; for ( ; nbor_k { const double* h, const double* gamma, const double* beta, const double* powern, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, const double cpu_time, bool &success); - - /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); @@ -104,8 +89,7 @@ class Tersoff : public BaseThree { UCL_Kernel k_zeta; UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex; - - int _max_nbors; + numtyp _cutshortsq; private: bool _allocated; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 553dad3583..c37c07f1a1 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -55,7 +55,8 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff_mod,"k_tersoff_mod_repulsive", - "k_tersoff_mod_three_center", "k_tersoff_mod_three_end"); + "k_tersoff_mod_three_center", "k_tersoff_mod_three_end", + "k_tersoff_mod_short_nbor"); if (success!=0) return success; @@ -157,11 +158,16 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; i(host_cutsq[i]); + if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; + } cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); + _cutshortsq = static_cast(cutsqmax); + UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -219,171 +225,6 @@ double TersoffMT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffMT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, - const double cpu_time, bool &success) { - this->acc_timers(); - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return; - } - - int ago=this->hd_balancer.ago_first(f_ago); - int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - _max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); - } - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffMT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { - this->acc_timers(); - - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return NULL; - } - - this->hd_balancer.balance(cpu_time); - int inum=this->hd_balancer.get_gpu_count(ago,inum_full); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - _max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); - } - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -402,9 +243,40 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int ainum=this->ans->inum(); + // build the short neighbor list + int ainum=this->_ainum; int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + int GX=static_cast(ceil(static_cast(ainum)/ + (BX/this->_threads_per_atom))); + + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &cutsq, &map, + &elem2param, &_nelements, &_nparams, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + + this->k_zeta.set_size(GX,BX); + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, + &_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); this->time_pair.start(); @@ -412,6 +284,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq, &map, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -423,6 +296,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -437,7 +311,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -446,7 +320,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 3a81b36941..576359b514 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -106,7 +106,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ @@ -155,7 +155,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ z += shfl_xor(z, s, t_per_atom); \ @@ -164,6 +164,65 @@ texture ts5_tex; #endif +__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, + const __global numtyp *restrict cutsq, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii cutsq[ijparam]) continue; - // compute zeta_ij - z = (numtyp)0; + z = (acctyp)0; int nbor_k = nborj_start-offset_j+offset_k; - for ( ; nbor_k < nbor_end; nbor_k+=n_stride) { - int k=dev_packed[nbor_k]; + int k_end = nbor_end; + if (dev_packed==dev_nbor) { + int numk = dev_short_nbor[nbor_k-n_stride]; + k_end = nbor_k+fast_mul(numk,n_stride); + } + + for ( ; nbor_k < k_end; nbor_k+=n_stride) { + int k=nbor_mem[nbor_k]; k &= NEIGHMASK; if (k == j) continue; @@ -287,10 +358,12 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); - store_zeta(z, tid, t_per_atom, offset_k); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j; + if (dev_packed==dev_nbor) idx -= n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); + acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); numtyp ijparam_lam2 = ts1_ijparam.y; @@ -331,6 +404,7 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -357,8 +431,8 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, __syncthreads(); if (ii0) - energy+=feng[1]; - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (eflag>0) + energy+=feng[1]; + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor @@ -430,6 +511,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -465,20 +547,28 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, if (ii cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -501,9 +590,11 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j; + if (dev_packed==dev_nbor) idx -= n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -524,9 +615,15 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, virial[5] += delr1[1]*delr1[2]*mforce; } - int nbor_k=nborj_start-offset_j+offset_k; - for ( ; nbor_k cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -693,13 +798,20 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, k_end=nbor_k+numk; nbor_k+=offset_k; } + + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } int nbork_start = nbor_k; // look up for zeta_ji: find i in the j's neighbor list int m = tid / t_per_atom; int ijnum = -1; for ( ; nbor_k cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -928,13 +1052,20 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, k_end=nbor_k+numk; nbor_k+=offset_k; } + + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } int nbork_start = nbor_k; // look up for zeta_ji int m = tid / t_per_atom; int ijnum = -1; for ( ; nbor_k { const double* h, const double* beta, const double* powern, const double* powern_del, const double* ca1, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, const double cpu_time, bool &success); - - /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); @@ -104,8 +89,7 @@ class TersoffMod : public BaseThree { UCL_Kernel k_zeta; UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex; - - int _max_nbors; + numtyp _cutshortsq; private: bool _allocated; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 9cce8a802d..341f663030 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -62,7 +62,8 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff_zbl,"k_tersoff_zbl_repulsive", - "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end"); + "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end", + "k_tersoff_zbl_short_nbor"); if (success!=0) return success; @@ -177,11 +178,16 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; i(host_cutsq[i]); + if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; + } cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); + _cutshortsq = static_cast(cutsqmax); + UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -244,171 +250,6 @@ double TersoffZT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffZT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, - const double cpu_time, bool &success) { - this->acc_timers(); - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return; - } - - int ago=this->hd_balancer.ago_first(f_ago); - int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - _max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); - } - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffZT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { - this->acc_timers(); - - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return NULL; - } - - this->hd_balancer.balance(cpu_time); - int inum=this->hd_balancer.get_gpu_count(ago,inum_full); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - _max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); - } - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -427,9 +268,40 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int ainum=this->ans->inum(); + // build the short neighbor list + int ainum=this->_ainum; int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + int GX=static_cast(ceil(static_cast(ainum)/ + (BX/this->_threads_per_atom))); + + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &cutsq, &map, + &elem2param, &_nelements, &_nparams, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + + this->k_zeta.set_size(GX,BX); + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, + &_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); this->time_pair.start(); @@ -438,6 +310,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { &_global_e, &_global_a_0, &_global_epsilon_0, &cutsq, &map, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -449,6 +322,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -463,7 +337,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -472,7 +346,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 9509b9802c..e8bb017f59 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -109,7 +109,7 @@ texture ts6_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ @@ -158,7 +158,7 @@ texture ts6_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ z += shfl_xor(z, s, t_per_atom); \ @@ -167,6 +167,65 @@ texture ts6_tex; #endif +__kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, + const __global numtyp *restrict cutsq, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; int nbor_k = nborj_start-offset_j+offset_k; - for ( ; nbor_k < nbor_end; nbor_k+=n_stride) { - int k=dev_packed[nbor_k]; + int k_end = nbor_end; + if (dev_packed==dev_nbor) { + int numk = dev_short_nbor[nbor_k-n_stride]; + k_end = nbor_k+fast_mul(numk,n_stride); + } + + for ( ; nbor_k < k_end; nbor_k+=n_stride) { + int k=nbor_mem[nbor_k]; k &= NEIGHMASK; if (k == j) continue; @@ -290,10 +361,12 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); - store_zeta(z, tid, t_per_atom, offset_k); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j; + if (dev_packed==dev_nbor) idx -= n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); + acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); numtyp ijparam_lam2 = ts1_ijparam.y; @@ -342,6 +415,7 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -370,8 +444,8 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, __syncthreads(); if (ii0) - energy+=feng[1]; - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (eflag>0) + energy+=feng[1]; + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor @@ -448,6 +529,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -481,20 +563,28 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, if (ii cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -517,9 +606,11 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j; + if (dev_packed==dev_nbor) idx -= n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -540,9 +631,15 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, virial[5] += delr1[1]*delr1[2]*mforce; } - int nbor_k=nborj_start-offset_j+offset_k; - for ( ; nbor_k cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -703,13 +808,20 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, k_end=nbor_k+numk; nbor_k+=offset_k; } + + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } int nbork_start = nbor_k; // look up for zeta_ji: find i in the j's neighbor list int m = tid / t_per_atom; int ijnum = -1; for ( ; nbor_k cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -929,13 +1053,20 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, k_end=nbor_k+numk; nbor_k+=offset_k; } + + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } int nbork_start = nbor_k; // look up for zeta_ji int m = tid / t_per_atom; int ijnum = -1; for ( ; nbor_k { const double* ZBLcut, const double* ZBLexpscale, const double global_e, const double global_a_0, const double global_epsilon_0, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, const double cpu_time, bool &success); - - /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); @@ -109,8 +94,8 @@ class TersoffZBL : public BaseThree { UCL_Kernel k_zeta; UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, ts6_tex; - int _max_nbors; numtyp _global_e,_global_a_0,_global_epsilon_0; + numtyp _cutshortsq; private: bool _allocated; diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp new file mode 100644 index 0000000000..c7aa2cca39 --- /dev/null +++ b/lib/gpu/lal_ufm.cpp @@ -0,0 +1,172 @@ +/*************************************************************************** + ufm.cpp + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Class for acceleration of the ufm pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "ufm_cl.h" +#elif defined(USE_CUDART) +const char *ufm=0; +#else +#include "ufm_cubin.h" +#endif + +#include "lal_ufm.h" +#include +using namespace LAMMPS_AL; +#define UFMT UFM + +extern Device device; + +template +UFMT::UFM() : BaseAtomic(), _allocated(false) { +} + +template +UFMT::~UFM() { + clear(); +} + +template +int UFMT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int UFMT::init(const int ntypes, + double **host_cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset, + double *host_special_lj, const int nlocal, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *_screen) { + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, + _screen,ufm,"k_ufm"); + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + int max_shared_types=this->device->max_shared_types(); + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,uf1,host_write,host_uf1,host_uf2, + host_cutsq); + + uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4, + host_offset); + + UCL_H_Vec dview; + sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(host_special_lj,4,*(this->ucl_device)); + ucl_copy(sp_lj,dview,false); + + _allocated=true; + this->_max_bytes=uf1.row_bytes()+uf3.row_bytes()+sp_lj.row_bytes(); + return 0; +} + +template +void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset) { + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; i<_lj_types*_lj_types; i++) + host_write[i]=0.0; + + this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2, + host_cutsq); + this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4, + host_offset); +} + +template +void UFMT::clear() { + if (!_allocated) + return; + _allocated=false; + + uf1.clear(); + uf3.clear(); + sp_lj.clear(); + this->clear_atomic(); +} + +template +double UFMT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(UFM); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +void UFMT::loop(const bool _eflag, const bool _vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int eflag, vflag; + if (_eflag) + eflag=1; + else + eflag=0; + + if (_vflag) + vflag=1; + else + vflag=0; + + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_fast.set_size(GX,BX); + this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, + &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &uf1, &uf3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom); + } + this->time_pair.stop(); +} + +template class UFM; diff --git a/lib/gpu/lal_ufm.cu b/lib/gpu/lal_ufm.cu new file mode 100644 index 0000000000..51c4df3b5b --- /dev/null +++ b/lib/gpu/lal_ufm.cu @@ -0,0 +1,188 @@ +/*************************************************************************** + ufm.cu + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Device code for acceleration of the ufm pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#ifdef NV_KERNEL +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +texture pos_tex; +#else +texture pos_tex; +#endif +#else +#define pos_tex x_ +#endif + +__kernel void k_ufm(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict uf1, + const __global numtyp4 *restrict uf3, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + acctyp energy=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp virial[6]; + for (int i=0; i<6; i++) + virial[i]=(acctyp)0; + + if (ii0) { + energy += - factor_lj * uf3[mtype].x*log(1.0 - expuf) - uf3[mtype].z; + } + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); + } // if ii +} + +__kernel void k_ufm_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict uf1_in, + const __global numtyp4 *restrict uf3_in, + const __global numtyp *restrict sp_lj_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[4]; + if (tid<4) + sp_lj[tid]=sp_lj_in[tid]; + if (tid0) + uf3[tid]=uf3_in[tid]; + } + + acctyp energy=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp virial[6]; + for (int i=0; i<6; i++) + virial[i]=(acctyp)0; + + __syncthreads(); + + if (ii0) { + energy += - factor_lj * uf3[mtype].x * log(1.0 - expuf) - uf3[mtype].z; + } + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); + } // if ii +} + diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h new file mode 100644 index 0000000000..aeeaacbe99 --- /dev/null +++ b/lib/gpu/lal_ufm.h @@ -0,0 +1,86 @@ +/*************************************************************************** + ufm.h + ------------------- + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Class for acceleration of the ufm pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#ifndef LAL_UFM_H +#define LAL_UFM_H + +#include "lal_base_atomic.h" + +namespace LAMMPS_AL { + +template +class UFM : public BaseAtomic { + public: + UFM(); + ~UFM(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, + double **host_uf1, double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset, double *host_special_lj, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen); + + /// Send updated coeffs from host to device (to be compatible with fix adapt) + void reinit(const int ntypes, double **host_cutsq, + double **host_uf1, double **host_uf2, double **host_uf3, + double **host_uf4, double **host_offset); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + // --------------------------- TYPE DATA -------------------------- + + /// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq + UCL_D_Vec uf1; + /// uf3.x = uf3, uf3.y = uf4, uf3.z = offset + UCL_D_Vec uf3; + /// Special LJ values + UCL_D_Vec sp_lj; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + private: + bool _allocated; + void loop(const bool _eflag, const bool _vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp new file mode 100644 index 0000000000..ae4a5fb8fc --- /dev/null +++ b/lib/gpu/lal_ufm_ext.cpp @@ -0,0 +1,143 @@ +/*************************************************************************** + ufm_ext.cpp + ------------------------------ + Rodolfo Paula Leite (Unicamp/Brazil) + Maurice de Koning (Unicamp/Brazil) + + Functions for LAMMPS access to ufm acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : pl.rodolfo@gmail.com + dekoning@ifi.unicamp.br + ***************************************************************************/ + +#include +#include +#include + +#include "lal_ufm.h" + +using namespace std; +using namespace LAMMPS_AL; + +static UFM UFMLMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset, double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen) { + UFMLMF.clear(); + gpu_mode=UFMLMF.device->gpu_mode(); + double gpu_split=UFMLMF.device->particle_split(); + int first_gpu=UFMLMF.device->first_device(); + int last_gpu=UFMLMF.device->last_device(); + int world_me=UFMLMF.device->world_me(); + int gpu_rank=UFMLMF.device->gpu_rank(); + int procs_per_gpu=UFMLMF.device->procs_per_gpu(); + + UFMLMF.device->init_message(screen,"ufm",first_gpu,last_gpu); + + bool message=false; + if (UFMLMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, + host_uf4, offset, special_lj, inum, nall, 300, + maxspecial, cell_size, gpu_split, screen); + + UFMLMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + UFMLMF.estimate_gpu_overhead(); + return init_ok; +} + +// --------------------------------------------------------------------------- +// Copy updated coeffs from host to device +// --------------------------------------------------------------------------- +void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1, + double **host_uf2, double **host_uf3, double **host_uf4, + double **offset) { + int world_me=UFMLMF.device->world_me(); + int gpu_rank=UFMLMF.device->gpu_rank(); + int procs_per_gpu=UFMLMF.device->procs_per_gpu(); + + if (world_me==0) + UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset); + UFMLMF.device->world_barrier(); + + for (int i=0; igpu_barrier(); + } +} + +void ufml_gpu_clear() { + UFMLMF.clear(); +} + +int ** ufml_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success) { + return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success); +} + +void ufml_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success) { + UFMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); +} + +double ufml_gpu_bytes() { + return UFMLMF.host_memory_usage(); +} + + diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 96537e65d3..d03ac992bd 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -59,7 +59,7 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,vashishta,"k_vashishta","k_vashishta_three_center", - "k_vashishta_three_end"); + "k_vashishta_three_end","k_vashishta_short_nbor"); if (success!=0) return success; @@ -128,15 +128,18 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i param4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); + double r0sqmax = 0; for (int i=0; i(r0sq); dview[i].y=static_cast(gamma[i]); dview[i].z=static_cast(cutsq[i]); dview[i].w=static_cast(r0[i]); } + _cutshortsq = static_cast(r0sqmax); + ucl_copy(param4,dview,false); param4_tex.get_texture(*(this->pair_program),"param4_tex"); param4_tex.bind_float(param4,4); @@ -223,15 +226,28 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + // build the short neighbor list + int ainum=this->_ainum; + int nbor_pitch=this->nbor->nbor_pitch(); + int GX=static_cast(ceil(static_cast(ainum)/ (BX/this->_threads_per_atom))); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, ¶m4, &map, + &elem2param, &_nelements, &_nparams, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 - int ainum=this->ans->inum(); - int nbor_pitch=this->nbor->nbor_pitch(); + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); this->time_pair.start(); + // note that k_pair does not run with the short neighbor list this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, @@ -248,6 +264,7 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); Answer *end_ans; @@ -257,21 +274,19 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { end_ans=this->ans; #endif if (evatom!=0) { - this->k_three_end_vatom.set_size(GX,BX); this->k_three_end_vatom.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); this->k_three_end.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index caa3c03613..d2e8bb1496 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -136,6 +136,64 @@ texture param5_tex; #endif +__kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict param4, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii0) energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0); @@ -255,31 +313,31 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_, numtyp r1 = ucl_sqrt(rsq1); \ numtyp rinvsq1 = ucl_recip(rsq1); \ numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \ - numtyp gsrainv1 = param_gamma_ij * rainv1; \ + numtyp gsrainv1 = param_gamma_ij * rainv1; \ numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \ numtyp expgsrainv1 = ucl_exp(gsrainv1); \ \ numtyp r2 = ucl_sqrt(rsq2); \ numtyp rinvsq2 = ucl_recip(rsq2); \ numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \ - numtyp gsrainv2 = param_gamma_ik * rainv2; \ + numtyp gsrainv2 = param_gamma_ik * rainv2; \ numtyp gsrainvsq2 = gsrainv2*rainv2/r2; \ numtyp expgsrainv2 = ucl_exp(gsrainv2); \ \ numtyp rinv12 = ucl_recip(r1*r2); \ numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \ - numtyp delcs = cs - param_costheta_ijk; \ + numtyp delcs = cs - param_costheta_ijk; \ numtyp delcssq = delcs*delcs; \ - numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \ + numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \ numtyp pcsinvsq = pcsinv*pcsinv; \ numtyp pcs = delcssq/pcsinv; \ \ numtyp facexp = expgsrainv1*expgsrainv2; \ \ - numtyp facrad = param_bigb_ijk * facexp*pcs; \ + numtyp facrad = param_bigb_ijk * facexp*pcs; \ numtyp frad1 = facrad*gsrainvsq1; \ numtyp frad2 = facrad*gsrainvsq2; \ - numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \ + numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \ numtyp facang12 = rinv12*facang; \ numtyp csfacang = cs*facang; \ numtyp csfac1 = rinvsq1*csfacang; \ @@ -311,28 +369,28 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_, numtyp r1 = ucl_sqrt(rsq1); \ numtyp rinvsq1 = ucl_recip(rsq1); \ numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \ - numtyp gsrainv1 = param_gamma_ij * rainv1; \ + numtyp gsrainv1 = param_gamma_ij * rainv1; \ numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \ numtyp expgsrainv1 = ucl_exp(gsrainv1); \ \ numtyp r2 = ucl_sqrt(rsq2); \ numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \ - numtyp gsrainv2 = param_gamma_ik * rainv2; \ + numtyp gsrainv2 = param_gamma_ik * rainv2; \ numtyp expgsrainv2 = ucl_exp(gsrainv2); \ \ numtyp rinv12 = ucl_recip(r1*r2); \ numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \ - numtyp delcs = cs - param_costheta_ijk; \ + numtyp delcs = cs - param_costheta_ijk; \ numtyp delcssq = delcs*delcs; \ - numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \ + numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \ numtyp pcsinvsq = pcsinv*pcsinv; \ numtyp pcs = delcssq/pcsinv; \ \ numtyp facexp = expgsrainv1*expgsrainv2; \ \ - numtyp facrad = param_bigb_ijk * facexp*pcs; \ + numtyp facrad = param_bigb_ijk * facexp*pcs; \ numtyp frad1 = facrad*gsrainvsq1; \ - numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \ + numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \ numtyp facang12 = rinv12*facang; \ numtyp csfacang = cs*facang; \ numtyp csfac1 = rinvsq1*csfacang; \ @@ -353,6 +411,7 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_, const int nelements, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -377,7 +436,7 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_, if (ii param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; - int nbor_k=nbor_j-offset_j+offset_k; - if (nbor_k<=nbor_j) - nbor_k+=n_stride; + int nbor_k,k_end; + if (dev_packed==dev_nbor) { + nbor_k=nborj_start-offset_j+offset_k; + int numk = dev_short_nbor[nbor_k-n_stride]; + k_end = nbor_k+fast_mul(numk,n_stride); + } else { + nbor_k = nbor_j-offset_j+offset_k; + if (nbor_k<=nbor_j) nbor_k += n_stride; + k_end = nbor_end; + } - for ( ; nbor_k param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij = param4_ijparam.w; @@ -551,8 +637,15 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_, nbor_k+=offset_k; } + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } + for ( ; nbor_k param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; @@ -690,8 +792,15 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_, nbor_k+=offset_k; } + // recalculate numk and k_end for the use of short neighbor list + if (dev_packed==dev_nbor) { + numk = dev_short_nbor[nbor_k]; + nbor_k += n_stride; + k_end = nbor_k+fast_mul(numk,n_stride); + } + for ( ; nbor_k { UCL_D_Vec elem2param; UCL_D_Vec map; int _nparams,_nelements; + numtyp _cutshortsq; UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex; diff --git a/lib/h5md/Install.py b/lib/h5md/Install.py index 37041d2ea1..ffe709d44c 120000 --- a/lib/h5md/Install.py +++ b/lib/h5md/Install.py @@ -1 +1 @@ -Install.py \ No newline at end of file +../Install.py \ No newline at end of file diff --git a/lib/h5md/Makefile.h5cc b/lib/h5md/Makefile.h5cc index bd3e8a9784..9feed2d74e 100644 --- a/lib/h5md/Makefile.h5cc +++ b/lib/h5md/Makefile.h5cc @@ -9,12 +9,14 @@ HDF5_PATH=/usr INC=-I include AR=ar ARFLAGS=rc -LIB=libch5md.a +# need to build two libraries to not break compatibility and to support Install.py +LIB=libh5md.a libch5md.a all: lib Makefile.lammps build: mkdir -p build + build/ch5md.o: src/ch5md.c | build $(CC) $(INC) $(CFLAGS) -c $< -o $@ @@ -23,8 +25,11 @@ Makefile.lammps: .PHONY: all lib clean -$(LIB): build/ch5md.o - $(AR) $(ARFLAGS) $(LIB) build/ch5md.o +libch5md.a : build/ch5md.o + $(AR) $(ARFLAGS) $@ build/ch5md.o + +libh5md.a : build/ch5md.o + $(AR) $(ARFLAGS) $@ build/ch5md.o lib: $(LIB) diff --git a/lib/h5md/Makefile.mpi b/lib/h5md/Makefile.mpi new file mode 120000 index 0000000000..df682a9547 --- /dev/null +++ b/lib/h5md/Makefile.mpi @@ -0,0 +1 @@ +Makefile.h5cc \ No newline at end of file diff --git a/lib/h5md/Makefile.serial b/lib/h5md/Makefile.serial new file mode 120000 index 0000000000..df682a9547 --- /dev/null +++ b/lib/h5md/Makefile.serial @@ -0,0 +1 @@ +Makefile.h5cc \ No newline at end of file diff --git a/lib/kim/.gitignore b/lib/kim/.gitignore index 3be8ecbdd6..c1f57fe64c 100644 --- a/lib/kim/.gitignore +++ b/lib/kim/.gitignore @@ -1,2 +1,3 @@ /Makefile.KIM_DIR /Makefile.KIM_Config +/installed-kim-api-* diff --git a/lib/kim/Install.py b/lib/kim/Install.py index bcd22dcbb3..0e87388954 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -1,150 +1,257 @@ #!/usr/bin/env python -# install.py tool to setup the kim-api library +# install.py tool to download, compile, and setup the kim-api library # used to automate the steps described in the README file in this dir -import sys,os,re,urllib,commands +from __future__ import print_function +import sys,os,re,subprocess + +# help message help = """ -Syntax: install.py -v version -c kim-dir -b kim-model-name -a kim-name - specify one or more options, order does not matter - -v = version of kim-api to download and work with - default = kim-api-v1.8.2 (current as of June 2017) - -c = create Makefile.KIM_DIR within lammps lib/kim to configure lammps - for use with the kim-api library installed at "kim-dir" (absolute - path). default = this dir - -b = build kim-api and kim model where kim-model-name can be a specific - openkim.org model name (such as - "EAM_Dynamo_Ackland_W__MO_141627196590_002") or the keyword - "OpenKIM" to install all compatible models from the openkim.org - site. - -a = add kim-name openkim.org item (model driver or model) to existing - kim-api instalation. +Syntax from src dir: make lib-kim args="-b -v version -a kim-name" + or: make lib-kim args="-b -a everything" + or: make lib-kim args="-n -a kim-name" + or: make lib-kim args="-p /usr/local/open-kim -a kim-name" +Syntax from lib dir: python Install.py -b -v version -a kim-name + or: python Install.py -b -a everything + or: python Install.py -n -a kim-name + or: python Install.py -p /usr/local/open-kim -a kim-name + +specify one or more options, order does not matter + + -v = version of KIM API library to use + default = kim-api-v1.9.2 (current as of Oct 2017) + -b = download and build base KIM API library with example Models + this will delete any previous installation in the current folder + -n = do NOT download and build base KIM API library. + Use an existing installation + -p = specify location of KIM API installation (implies -n) + -a = add single KIM model or model driver with kim-name + to existing KIM API lib (see example below). + If kim-name = everything, then rebuild KIM API library with + *all* available OpenKIM Models (make take a long time). + -vv = be more verbose about what is happening while the script runs + +Examples: + +make lib-kim args="-b" # install KIM API lib with only example models +make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model +make lib-kim args="-b -a everything" # install KIM API lib with all models +make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # only add one model or model driver + +See the list of KIM model drivers here: +https://openkim.org/kim-items/model-drivers/alphabetical + +See the list of all KIM models here: +https://openkim.org/kim-items/models/by-model-drivers + +See the list of example KIM models included by default here: +https://openkim.org/kim-api +in the "What is in the KIM API source package?" section """ -def error(): - print help +def error(str=None): + if not str: print(help) + else: print("ERROR",str) sys.exit() +# expand to full path name +# process leading '~' or relative path + +def fullpath(path): + return os.path.abspath(os.path.expanduser(path)) + +def which(program): + def is_exe(fpath): + return os.path.isfile(fpath) and os.access(fpath, os.X_OK) + + fpath, fname = os.path.split(program) + if fpath: + if is_exe(program): + return program + else: + for path in os.environ["PATH"].split(os.pathsep): + path = path.strip('"') + exe_file = os.path.join(path, program) + if is_exe(exe_file): + return exe_file + + return None + +def geturl(url,fname): + success = False + + if which('curl') != None: + cmd = 'curl -L -o "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling curl failed with: %s" % e.output.decode('UTF-8')) + + if not success and which('wget') != None: + cmd = 'wget -O "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling wget failed with: %s" % e.output.decode('UTF-8')) + + if not success: + error("Failed to download source code with 'curl' or 'wget'") + return + # parse args -args = sys.argv +args = sys.argv[1:] +nargs = len(args) +if nargs == 0: error() thisdir = os.environ['PWD'] -dir = thisdir -version = "kim-api-v1.8.2" +version = "kim-api-v1.9.2" -dirflag = 0 -buildflag = 0 -addflag = 0 +buildflag = False +everythingflag = False +addflag = False +verboseflag = False +pathflag = False -iarg = 1 +iarg = 0 while iarg < len(args): if args[iarg] == "-v": if iarg+2 > len(args): error() version = args[iarg+1] iarg += 2 - elif args[iarg] == "-c": - dirflag = 1 - if iarg+2 > len(args): error() - dir = args[iarg+1] - iarg += 2 elif args[iarg] == "-b": - buildflag = 1 + buildflag = True + iarg += 1 + elif args[iarg] == "-n": + buildflag = False + iarg += 1 + elif args[iarg] == "-p": if iarg+2 > len(args): error() - modelname = args[iarg+1] + kimdir = fullpath(args[iarg+1]) + pathflag = True + buildflag = False iarg += 2 elif args[iarg] == "-a": - addflag = 1 + addflag = True if iarg+2 > len(args): error() addmodelname = args[iarg+1] + if addmodelname == "everything": + buildflag = True + everythingflag = True + addflag = False iarg += 2 + elif args[iarg] == "-vv": + verboseflag = True + iarg += 1 else: error() thisdir = os.path.abspath(thisdir) -dir = os.path.abspath(dir) -url = "https://s3.openkim.org/kim-api/%s.tgz" % version +url = "https://s3.openkim.org/kim-api/%s.txz" % version -# download and unpack tarball +# set KIM API directory +if pathflag: + if not os.path.isdir(kimdir): + print("\nkim-api is not installed at %s" % kimdir) + error() -if not os.path.isfile("%s/Makefile.KIM_DIR" % thisdir): - open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % dir) - open("%s/Makefile.KIM_Config" % thisdir, 'w').write("include %s/lib/kim-api/Makefile.KIM_Config" % dir) - print "Created %s/Makefile.KIM_DIR : using %s" % (thisdir,dir) + # configure LAMMPS to use existing kim-api installation + with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: + mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) + mkfile.write(".DUMMY: print_dir\n\n") + mkfile.write("print_dir:\n") + mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") + + with open("%s/Makefile.KIM_Config" % thisdir, 'w') as cfgfile: + cfgfile.write("include %s/lib/kim-api/Makefile.KIM_Config" % kimdir) + + print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) else: - if dirflag == 1: - open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % dir) - open("%s/Makefile.KIM_Config" % thisdir, 'w').write("include %s/lib/kim-api/Makefile.KIM_Config" % dir) - print "Updated %s/Makefile.KIM_DIR : using %s" % (thisdir,dir) + kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) +# download KIM tarball, unpack, build KIM +if buildflag: -if buildflag == 1: - # download kim-api - print "Downloading kim-api tarball ..." - urllib.urlretrieve(url,"%s/%s.tgz" % (thisdir,version)) - print "Unpacking kim-api tarball ..." - cmd = "cd %s; rm -rf %s; tar zxvf %s.tgz" % (thisdir,version,version) - txt = commands.getstatusoutput(cmd) - if txt[0] != 0: error() + # check to see if an installed kim-api already exists and wipe it out. + + if os.path.isdir(kimdir): + print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir) + cmd = 'rm -rf "%s"' % kimdir + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + + # configure LAMMPS to use kim-api to be installed + + with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: + mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) + mkfile.write(".DUMMY: print_dir\n\n") + mkfile.write("print_dir:\n") + mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") + + with open("%s/Makefile.KIM_Config" % thisdir, 'w') as cfgfile: + cfgfile.write("include %s/lib/kim-api/Makefile.KIM_Config" % kimdir) + + print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) + + # download entire kim-api tarball + + print("Downloading kim-api tarball ...") + geturl(url,"%s/%s.txz" % (thisdir,version)) + print("Unpacking kim-api tarball ...") + cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir,version,version) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) # configure kim-api - print "Configuring kim-api ..." - cmd = "cd %s/%s; ./configure --prefix='%s'" % (thisdir,version,dir) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() + + print("Configuring kim-api ...") + cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) # build kim-api - print "Configuring model : %s" % modelname - cmd = "cd %s/%s; make add-%s" % (thisdir,version,modelname) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() - # - print "Building kim-api ..." - cmd = "cd %s/%s; make" % (thisdir,version) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() + print("Building kim-api ...") + cmd = 'cd "%s/%s"; make' % (thisdir,version) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print(txt.decode("UTF-8")) # install kim-api - print "Installing kim-api ..." - cmd = "cd %s/%s; make install" % (thisdir,version) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() - # - cmd = "cd %s/%s; make install-set-default-to-v1" %(thisdir,version) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() + + print("Installing kim-api ...") + cmd = 'cd "%s/%s"; make install' % (thisdir,version) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print(txt.decode("UTF-8")) # remove source files - print "Removing kim-api source and build files ..." - cmd = "cd %s; rm -rf %s; rm -rf %s.tgz" % (thisdir,version,version) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() -if addflag == 1: - # download model - url = "https://openkim.org/download/%s.tgz" % addmodelname - print "Downloading item tarball ..." - urllib.urlretrieve(url,"%s/%s.tgz" % (thisdir,addmodelname)) - print "Unpacking item tarball ..." - cmd = "cd %s; tar zxvf %s.tgz" % (thisdir,addmodelname) - txt = commands.getstatusoutput(cmd) - if txt[0] != 0: error() - # - print "Building item ..." - cmd = "cd %s/%s; make; make install" %(thisdir,addmodelname) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() - # - print "Removing kim item source and build files ..." - cmd = "cd %s; rm -rf %s; rm -rf %s.tgz" %(thisdir,addmodelname,addmodelname) - txt = commands.getstatusoutput(cmd) - print txt[1] - if txt[0] != 0: error() + print("Building and installing example Models") + cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print (txt.decode("UTF-8")) + cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print (txt.decode("UTF-8")) + + print("Removing kim-api source and build files ...") + cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + + # add all OpenKIM models, if desired + if everythingflag: + print("Adding all OpenKIM models, this will take a while ...") + cmd = '%s/bin/kim-api-v1-collections-management install system OpenKIM' % (kimdir) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print(txt.decode("UTF-8")) + +# add single OpenKIM model +if addflag: + + if not os.path.isdir(kimdir): + print("\nkim-api is not installed") + error() + + # download single model + cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir, addmodelname) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print (txt.decode("UTF-8")) diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps index b66d7005a4..d73891d1e2 100644 --- a/lib/kim/Makefile.lammps +++ b/lib/kim/Makefile.lammps @@ -18,10 +18,10 @@ include ../../lib/kim/Makefile.KIM_DIR -ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-build-config),) - KIM_CONFIG_HELPER = kim-api-build-config +ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config),) + KIM_CONFIG_HELPER = kim-api-v1-build-config else - KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-build-config + KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config endif ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),) $(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup) diff --git a/lib/kim/README b/lib/kim/README index 00d6ea8fad..7a4230dc25 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -8,14 +8,16 @@ James Sethna (Cornell U). Ryan Elliott is the main developer for the KIM API and he also maintains the code that implements the pair_style kim command. -To download, build, and install the KIM API on your system, follow -these steps. You can use the install.py script to automate these steps. +You can type "make lib-kim" from the src directory to see help on +how to download and build this library via make commands, or you can +do the same thing by typing "python Install.py" from within this +directory, or you can do it manually by following the instructions +below. ----------------- Instructions: - 1. Configure lammps for use with the kim-api library installed in this directory $ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR @@ -65,7 +67,7 @@ $ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz When these steps are complete you can build LAMMPS with the KIM package installed: -$ cd ../../src +$ cd lammpos/src $ make yes-kim $ make g++ (or whatever target you wish) diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index acb54ff22f..e3de6b048d 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,152 @@ # Change Log +## [2.5.00](https://github.com/kokkos/kokkos/tree/2.5.00) (2017-12-15) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.11...2.5.00) + +**Part of the Kokkos C++ Performance Portability Programming EcoSystem 2.5** + +**Implemented enhancements:** + +- Provide Makefile.kokkos logic for CMake and TriBITS [\#878](https://github.com/kokkos/kokkos/issues/878) +- Add Scatter View [\#825](https://github.com/kokkos/kokkos/issues/825) +- Drop gcc 4.7 and intel 14 from supported compiler list [\#603](https://github.com/kokkos/kokkos/issues/603) +- Enable construction of unmanaged view using common\_view\_alloc\_prop [\#1170](https://github.com/kokkos/kokkos/issues/1170) +- Unused Function Warning with XL [\#1267](https://github.com/kokkos/kokkos/issues/1267) +- Add memory pool parameter check [\#1218](https://github.com/kokkos/kokkos/issues/1218) +- CUDA9: Fix warning for unsupported long double [\#1189](https://github.com/kokkos/kokkos/issues/1189) +- CUDA9: fix warning on defaulted function marking [\#1188](https://github.com/kokkos/kokkos/issues/1188) +- CUDA9: fix warnings for deprecated warp level functions [\#1187](https://github.com/kokkos/kokkos/issues/1187) +- Add CUDA 9.0 nightly testing [\#1174](https://github.com/kokkos/kokkos/issues/1174) +- {OMPI,MPICH}\_CXX hack breaks nvcc\_wrapper use case [\#1166](https://github.com/kokkos/kokkos/issues/1166) +- KOKKOS\_HAVE\_CUDA\_LAMBDA became KOKKOS\_CUDA\_USE\_LAMBDA [\#1274](https://github.com/kokkos/kokkos/issues/1274) + +**Fixed bugs:** + +- MinMax Reducer with tagged operator doesn't compile [\#1251](https://github.com/kokkos/kokkos/issues/1251) +- Reducers for Tagged operators give wrong answer [\#1250](https://github.com/kokkos/kokkos/issues/1250) +- Kokkos not Compatible with Big Endian Machines? [\#1235](https://github.com/kokkos/kokkos/issues/1235) +- Parallel Scan hangs forever on BG/Q [\#1234](https://github.com/kokkos/kokkos/issues/1234) +- Threads backend doesn't compile with Clang on OS X [\#1232](https://github.com/kokkos/kokkos/issues/1232) +- $\(shell date\) needs quote [\#1264](https://github.com/kokkos/kokkos/issues/1264) +- Unqualified parallel\_for call conflicts with user-defined parallel\_for [\#1219](https://github.com/kokkos/kokkos/issues/1219) +- KokkosAlgorithms: CMake issue in unit tests [\#1212](https://github.com/kokkos/kokkos/issues/1212) +- Intel 18 Error: "simd pragma has been deprecated" [\#1210](https://github.com/kokkos/kokkos/issues/1210) +- Memory leak in Kokkos::initialize [\#1194](https://github.com/kokkos/kokkos/issues/1194) +- CUDA9: compiler error with static assert template arguments [\#1190](https://github.com/kokkos/kokkos/issues/1190) +- Kokkos::Serial::is\_initialized returns always true [\#1184](https://github.com/kokkos/kokkos/issues/1184) +- Triple nested parallelism still fails on bowman [\#1093](https://github.com/kokkos/kokkos/issues/1093) +- OpenMP openmp.range on Develop Runs Forever on POWER7+ with RHEL7 and GCC4.8.5 [\#995](https://github.com/kokkos/kokkos/issues/995) +- Rendezvous performance at global scope [\#985](https://github.com/kokkos/kokkos/issues/985) + + +## [2.04.11](https://github.com/kokkos/kokkos/tree/2.04.11) (2017-10-28) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.04...2.04.11) + +**Implemented enhancements:** + +- Add Subview pattern. [\#648](https://github.com/kokkos/kokkos/issues/648) +- Add Kokkos "global" is\_initialized [\#1060](https://github.com/kokkos/kokkos/issues/1060) +- Add create\_mirror\_view\_and\_copy [\#1161](https://github.com/kokkos/kokkos/issues/1161) +- Add KokkosConcepts SpaceAccessibility function [\#1092](https://github.com/kokkos/kokkos/issues/1092) +- Option to Disable Initialize Warnings [\#1142](https://github.com/kokkos/kokkos/issues/1142) +- Mature task-DAG capability [\#320](https://github.com/kokkos/kokkos/issues/320) +- Promote Work DAG from experimental [\#1126](https://github.com/kokkos/kokkos/issues/1126) +- Implement new WorkGraph push/pop [\#1108](https://github.com/kokkos/kokkos/issues/1108) +- Kokkos\_ENABLE\_Cuda\_Lambda should default ON [\#1101](https://github.com/kokkos/kokkos/issues/1101) +- Add multidimensional parallel for example and improve unit test [\#1064](https://github.com/kokkos/kokkos/issues/1064) +- Fix ROCm: Performance tests not building [\#1038](https://github.com/kokkos/kokkos/issues/1038) +- Make KOKKOS\_ALIGN\_SIZE a configure-time option [\#1004](https://github.com/kokkos/kokkos/issues/1004) +- Make alignment consistent [\#809](https://github.com/kokkos/kokkos/issues/809) +- Improve subview construction on Cuda backend [\#615](https://github.com/kokkos/kokkos/issues/615) + +**Fixed bugs:** + +- Kokkos::vector fixes for application [\#1134](https://github.com/kokkos/kokkos/issues/1134) +- DynamicView non-power of two value\_type [\#1177](https://github.com/kokkos/kokkos/issues/1177) +- Memory pool bug [\#1154](https://github.com/kokkos/kokkos/issues/1154) +- Cuda launch bounds performance regression bug [\#1140](https://github.com/kokkos/kokkos/issues/1140) +- Significant performance regression in LAMMPS after updating Kokkos [\#1139](https://github.com/kokkos/kokkos/issues/1139) +- CUDA compile error [\#1128](https://github.com/kokkos/kokkos/issues/1128) +- MDRangePolicy neg idx test failure in debug mode [\#1113](https://github.com/kokkos/kokkos/issues/1113) +- subview construction on Cuda backend [\#615](https://github.com/kokkos/kokkos/issues/615) + +## [2.04.04](https://github.com/kokkos/kokkos/tree/2.04.04) (2017-09-11) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.04.00...2.04.04) + +**Implemented enhancements:** + +- OpenMP partition: set number of threads on nested level [\#1082](https://github.com/kokkos/kokkos/issues/1082) +- Add StaticCrsGraph row\(\) method [\#1071](https://github.com/kokkos/kokkos/issues/1071) +- Enhance Kokkos complex operator overloading [\#1052](https://github.com/kokkos/kokkos/issues/1052) +- Tell Trilinos packages about host+device lambda [\#1019](https://github.com/kokkos/kokkos/issues/1019) +- Function markup for defaulted class members [\#952](https://github.com/kokkos/kokkos/issues/952) +- Add deterministic random number generator [\#857](https://github.com/kokkos/kokkos/issues/857) + +**Fixed bugs:** + +- Fix reduction\_identity\::max for floating point numbers [\#1048](https://github.com/kokkos/kokkos/issues/1048) +- Fix MD iteration policy ignores lower bound on GPUs [\#1041](https://github.com/kokkos/kokkos/issues/1041) +- (Experimental) HBWSpace Linking issues in KokkosKernels [\#1094](https://github.com/kokkos/kokkos/issues/1094) +- (Experimental) ROCm: algorithms/unit\_tests test\_sort failing with segfault [\#1070](https://github.com/kokkos/kokkos/issues/1070) + +## [2.04.00](https://github.com/kokkos/kokkos/tree/2.04.00) (2017-08-16) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.13...2.04.00) + +**Implemented enhancements:** + +- Added ROCm backend to support AMD GPUs +- Kokkos::complex\ behaves slightly differently from std::complex\ [\#1011](https://github.com/kokkos/kokkos/issues/1011) +- Kokkos::Experimental::Crs constructor arguments were in the wrong order [\#992](https://github.com/kokkos/kokkos/issues/992) +- Work graph construction ease-of-use (one lambda for count and fill) [\#991](https://github.com/kokkos/kokkos/issues/991) +- when\_all returns pointer of futures (improved interface) [\#990](https://github.com/kokkos/kokkos/issues/990) +- Allow assignment of LayoutLeft to LayoutRight or vice versa for rank-0 Views [\#594](https://github.com/kokkos/kokkos/issues/594) +- Changed the meaning of Kokkos\_ENABLE\_CXX11\_DISPATCH\_LAMBDA [\#1035](https://github.com/kokkos/kokkos/issues/1035) + +**Fixed bugs:** + +- memory pool default constructor does not properly set member variables. [\#1007](https://github.com/kokkos/kokkos/issues/1007) + +## [2.03.13](https://github.com/kokkos/kokkos/tree/2.03.13) (2017-07-27) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.05...2.03.13) + +**Implemented enhancements:** + +- Disallow enabling both OpenMP and Threads in the same executable [\#406](https://github.com/kokkos/kokkos/issues/406) +- Make Kokkos::OpenMP respect OMP environment even if hwloc is available [\#630](https://github.com/kokkos/kokkos/issues/630) +- Improve Atomics Performance on KNL/Broadwell where PREFETCHW/RFO is Available [\#898](https://github.com/kokkos/kokkos/issues/898) +- Kokkos::resize should test whether dimensions have changed before resizing [\#904](https://github.com/kokkos/kokkos/issues/904) +- Develop performance-regression/acceptance tests [\#737](https://github.com/kokkos/kokkos/issues/737) +- Make the deep\_copy Profiling hook a start/end system [\#890](https://github.com/kokkos/kokkos/issues/890) +- Add deep\_copy Profiling hook [\#843](https://github.com/kokkos/kokkos/issues/843) +- Append tag name to parallel construct name for Profiling [\#842](https://github.com/kokkos/kokkos/issues/842) +- Add view label to `View bounds error` message for CUDA backend [\#870](https://github.com/kokkos/kokkos/issues/870) +- Disable printing the loaded profiling library [\#824](https://github.com/kokkos/kokkos/issues/824) +- "Declared but never referenced" warnings [\#853](https://github.com/kokkos/kokkos/issues/853) +- Warnings about lock\_address\_cuda\_space [\#852](https://github.com/kokkos/kokkos/issues/852) +- WorkGraph execution policy [\#771](https://github.com/kokkos/kokkos/issues/771) +- Simplify makefiles by guarding compilation with appropriate KOKKOS\_ENABLE\_\#\#\# macros [\#716](https://github.com/kokkos/kokkos/issues/716) +- Cmake build: wrong include install directory [\#668](https://github.com/kokkos/kokkos/issues/668) +- Derived View type and allocation [\#566](https://github.com/kokkos/kokkos/issues/566) +- Fix Compiler warnings when compiling core unit tests for Cuda [\#214](https://github.com/kokkos/kokkos/issues/214) + +**Fixed bugs:** + +- Out-of-bounds read in Kokkos\_Layout.hpp [\#975](https://github.com/kokkos/kokkos/issues/975) +- CudaClang: Fix failing test with Clang 4.0 [\#941](https://github.com/kokkos/kokkos/issues/941) +- Respawn when memory pool allocation fails \(not available memory\) [\#940](https://github.com/kokkos/kokkos/issues/940) +- Memory pool aborts on zero allocation request, returns NULL for \< minimum [\#939](https://github.com/kokkos/kokkos/issues/939) +- Error with TaskScheduler query of underlying memory pool [\#917](https://github.com/kokkos/kokkos/issues/917) +- Profiling::\*Callee static variables declared in header [\#863](https://github.com/kokkos/kokkos/issues/863) +- calling \*Space::name\(\) causes compile error [\#862](https://github.com/kokkos/kokkos/issues/862) +- bug in Profiling::deallocateData [\#860](https://github.com/kokkos/kokkos/issues/860) +- task\_depend test failing, CUDA 8.0 + Pascal + RDC [\#829](https://github.com/kokkos/kokkos/issues/829) +- \[develop branch\] Standalone cmake issues [\#826](https://github.com/kokkos/kokkos/issues/826) +- Kokkos CUDA failes to compile with OMPI\_CXX and MPICH\_CXX wrappers [\#776](https://github.com/kokkos/kokkos/issues/776) +- Task Team reduction on Pascal [\#767](https://github.com/kokkos/kokkos/issues/767) +- CUDA stack overflow with TaskDAG test [\#758](https://github.com/kokkos/kokkos/issues/758) +- TeamVector test on Cuda [\#670](https://github.com/kokkos/kokkos/issues/670) +- Clang 4.0 Cuda Build broken again [\#560](https://github.com/kokkos/kokkos/issues/560) + ## [2.03.05](https://github.com/kokkos/kokkos/tree/2.03.05) (2017-05-27) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.00...2.03.05) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index b2771ed527..9c708ded4a 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -1,3 +1,5 @@ +# Is this a build as part of Trilinos? + IF(COMMAND TRIBITS_PACKAGE_DECL) SET(KOKKOS_HAS_TRILINOS ON CACHE BOOL "") ELSE() @@ -6,13 +8,57 @@ ENDIF() IF(NOT KOKKOS_HAS_TRILINOS) cmake_minimum_required(VERSION 3.1 FATAL_ERROR) - project(Kokkos CXX) - INCLUDE(cmake/kokkos.cmake) + # Define Project Name if this is a standalone build + IF(NOT DEFINED ${PROJECT_NAME}) + project(Kokkos CXX) + ENDIF() + + # Basic initialization (Used in KOKKOS_SETTINGS) + set(KOKKOS_SRC_PATH ${Kokkos_SOURCE_DIR}) + set(KOKKOS_PATH ${KOKKOS_SRC_PATH}) + + #------------ COMPILER AND FEATURE CHECKS ------------------------------------ + include(${KOKKOS_SRC_PATH}/cmake/kokkos_functions.cmake) + set_kokkos_cxx_compiler() + set_kokkos_cxx_standard() + + #------------ GET OPTIONS AND KOKKOS_SETTINGS -------------------------------- + # Add Kokkos' modules to CMake's module path. + set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${Kokkos_SOURCE_DIR}/cmake/Modules/") + + set(KOKKOS_CMAKE_VERBOSE True) + include(${KOKKOS_SRC_PATH}/cmake/kokkos_options.cmake) + + include(${KOKKOS_SRC_PATH}/cmake/kokkos_settings.cmake) + + #------------ GENERATE HEADER AND SOURCE FILES ------------------------------- + execute_process( + COMMAND ${KOKKOS_SETTINGS} make -f ${KOKKOS_SRC_PATH}/cmake/Makefile.generate_cmake_settings CXX=${CMAKE_CXX_COMPILER} generate_build_settings + WORKING_DIRECTORY "${Kokkos_BINARY_DIR}" + OUTPUT_FILE ${Kokkos_BINARY_DIR}/core_src_make.out + RESULT_VARIABLE res + ) + include(${Kokkos_BINARY_DIR}/kokkos_generated_settings.cmake) + set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC}) + + #------------ NOW BUILD ------------------------------------------------------ + include(${KOKKOS_SRC_PATH}/cmake/kokkos_build.cmake) + + #------------ Add in Fake Tribits Handling to allow unit test builds- -------- + + include(${KOKKOS_SRC_PATH}/cmake/tribits.cmake) + + TRIBITS_PACKAGE_DECL(Kokkos) + + ADD_SUBDIRECTORY(core) + ADD_SUBDIRECTORY(containers) + ADD_SUBDIRECTORY(algorithms) + ELSE() #------------------------------------------------------------------------------ # -# A) Forward delcare the package so that certain options are also defined for +# A) Forward declare the package so that certain options are also defined for # subpackages # @@ -21,178 +67,28 @@ TRIBITS_PACKAGE_DECL(Kokkos) # ENABLE_SHADOWING_WARNINGS) #------------------------------------------------------------------------------ # -# B) Define the common options for Kokkos first so they can be used by -# subpackages as well. +# B) Install Kokkos' build files # +# If using the Makefile-generated files, then need to set things up. +# Here, assume that TriBITS has been run from ProjectCompilerPostConfig.cmake +# and already generated KokkosCore_config.h and kokkos_generated_settings.cmake +# in the previously define Kokkos_GEN_DIR +# We need to copy them over to the correct place and source the cmake file -# mfh 01 Aug 2016: See Issue #61: -# -# https://github.com/kokkos/kokkos/issues/61 -# -# Don't use TRIBITS_ADD_DEBUG_OPTION() here, because that defines -# HAVE_KOKKOS_DEBUG. We define KOKKOS_HAVE_DEBUG here instead, -# for compatibility with Kokkos' Makefile build system. +if(NOT KOKKOS_LEGACY_TRIBITS) + set(Kokkos_GEN_DIR ${CMAKE_BINARY_DIR}) + file(COPY "${Kokkos_GEN_DIR}/KokkosCore_config.h" + DESTINATION "${CMAKE_CURRENT_BINARY_DIR}" USE_SOURCE_PERMISSIONS) + install(FILES "${Kokkos_GEN_DIR}/KokkosCore_config.h" + DESTINATION include) + file(COPY "${Kokkos_GEN_DIR}/kokkos_generated_settings.cmake" + DESTINATION "${CMAKE_CURRENT_BINARY_DIR}" USE_SOURCE_PERMISSIONS) -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_DEBUG - KOKKOS_HAVE_DEBUG - "Enable run-time debug checks. These checks may be expensive, so they are disabled by default in a release build." - ${${PROJECT_NAME}_ENABLE_DEBUG} -) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_SIERRA_BUILD - KOKKOS_FOR_SIERRA - "Configure Kokkos for building within the Sierra build system." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda - KOKKOS_HAVE_CUDA - "Enable CUDA support in Kokkos." - "${TPL_ENABLE_CUDA}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda_UVM - KOKKOS_USE_CUDA_UVM - "Enable CUDA Unified Virtual Memory as the default in Kokkos." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda_RDC - KOKKOS_HAVE_CUDA_RDC - "Enable CUDA Relocatable Device Code support in Kokkos." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Cuda_Lambda - KOKKOS_HAVE_CUDA_LAMBDA - "Enable CUDA LAMBDA support in Kokkos." - OFF - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Pthread - KOKKOS_HAVE_PTHREAD - "Enable Pthread support in Kokkos." - OFF - ) - -ASSERT_DEFINED(TPL_ENABLE_Pthread) -IF(Kokkos_ENABLE_Pthread AND NOT TPL_ENABLE_Pthread) - MESSAGE(FATAL_ERROR "You set Kokkos_ENABLE_Pthread=ON, but Trilinos' support for Pthread(s) is not enabled (TPL_ENABLE_Pthread=OFF). This is not allowed. Please enable Pthreads in Trilinos before attempting to enable Kokkos' support for Pthreads.") -ENDIF() -IF(NOT TPL_ENABLE_Pthread) - ADD_DEFINITIONS(-DGTEST_HAS_PTHREAD=0) -ENDIF() - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_OpenMP - KOKKOS_HAVE_OPENMP - "Enable OpenMP support in Kokkos." - "${${PROJECT_NAME}_ENABLE_OpenMP}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_QTHREAD - KOKKOS_HAVE_QTHREADS - "Enable Qthreads support in Kokkos." - "${TPL_ENABLE_QTHREAD}" - ) - -# TODO: No longer an option in Kokkos. Needs to be removed. -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_CXX11 - KOKKOS_HAVE_CXX11 - "Enable C++11 support in Kokkos." - "${${PROJECT_NAME}_ENABLE_CXX11}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_HWLOC - KOKKOS_HAVE_HWLOC - "Enable HWLOC support in Kokkos." - "${TPL_ENABLE_HWLOC}" - ) - -# TODO: This is currently not used in Kokkos. Should it be removed? -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_MPI - KOKKOS_HAVE_MPI - "Enable MPI support in Kokkos." - "${TPL_ENABLE_MPI}" - ) - -# Set default value of Kokkos_ENABLE_Debug_Bounds_Check option -# -# CMake is case sensitive. The Kokkos_ENABLE_Debug_Bounds_Check -# option (defined below) is annoyingly not all caps, but we need to -# keep it that way for backwards compatibility. If users forget and -# try using an all-caps variable, then make it count by using the -# all-caps version as the default value of the original, not-all-caps -# option. Otherwise, the default value of this option comes from -# Kokkos_ENABLE_DEBUG (see Issue #367). - -ASSERT_DEFINED(${PACKAGE_NAME}_ENABLE_DEBUG) -IF(DEFINED Kokkos_ENABLE_DEBUG_BOUNDS_CHECK) - IF(Kokkos_ENABLE_DEBUG_BOUNDS_CHECK) - SET(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT ON) - ELSE() - SET(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT "${${PACKAGE_NAME}_ENABLE_DEBUG}") - ENDIF() -ELSE() - SET(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT "${${PACKAGE_NAME}_ENABLE_DEBUG}") -ENDIF() -ASSERT_DEFINED(Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Debug_Bounds_Check - KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK - "Enable Kokkos::View run-time bounds checking." - "${Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Debug_DualView_Modify_Check - KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK - "Enable abort when Kokkos::DualView modified on host and device without sync." - "${Kokkos_ENABLE_DEBUG}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Profiling - KOKKOS_ENABLE_PROFILING - "Enable KokkosP profiling support for kernel data collections." - "${TPL_ENABLE_DLlib}" - ) - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Profiling_Load_Print - KOKKOS_ENABLE_PROFILING_LOAD_PRINT - "Print to standard output which profiling library was loaded." - OFF - ) - -# placeholder for future device... -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_Winthread - KOKKOS_HAVE_WINTHREAD - "Enable Winthread support in Kokkos." - "${TPL_ENABLE_Winthread}" - ) - -# TODO: No longer an option in Kokkos. Needs to be removed. -# use new/old View -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_USING_DEPRECATED_VIEW - KOKKOS_USING_DEPRECATED_VIEW - "Choose whether to use the old, deprecated Kokkos::View" - OFF - ) + include(${CMAKE_CURRENT_BINARY_DIR}/kokkos_generated_settings.cmake) + # Sources come from makefile-generated kokkos_generated_settings.cmake file + # Enable using the individual sources if needed + set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC}) +endif () #------------------------------------------------------------------------------ @@ -226,10 +122,6 @@ TRIBITS_PACKAGE_DEF() TRIBITS_EXCLUDE_AUTOTOOLS_FILES() -TRIBITS_EXCLUDE_FILES( - classic/doc - classic/LinAlg/doc/CrsRefactorNotesMay2012 - ) - TRIBITS_PACKAGE_POSTPROCESS() + ENDIF() diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 24cd772e00..4315b009d5 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -4,10 +4,16 @@ KOKKOS_PATH=../../lib/kokkos CXXFLAGS=$(CCFLAGS) -# Options: Cuda,OpenMP,Pthreads,Qthreads,Serial +# Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial KOKKOS_DEVICES ?= "OpenMP" #KOKKOS_DEVICES ?= "Pthreads" -# Options: KNC,SNB,HSW,Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,ARMv80,ARMv81,ARMv8-ThunderX,BGQ,Power7,Power8,Power9,KNL,BDW,SKX +# Options: +# Intel: KNC,KNL,SNB,HSW,BDW,SKX +# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61 +# ARM: ARMv80,ARMv81,ARMv8-ThunderX +# IBM: BGQ,Power7,Power8,Power9 +# AMD-GPUS: Kaveri,Carrizo,Fiji,Vega +# AMD-CPUS: AMDAVX,Ryzen,Epyc KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" @@ -22,32 +28,39 @@ KOKKOS_OPTIONS ?= "" # Options: force_uvm,use_ldg,rdc,enable_lambda KOKKOS_CUDA_OPTIONS ?= "enable_lambda" +# Return a 1 if a string contains a substring and 0 if not +# Note the search string should be without '"' +# Example: $(call kokkos_has_string,"hwloc,librt",hwloc) +# Will return a 1 +kokkos_has_string=$(if $(findstring $2,$1),1,0) + # Check for general settings. -KOKKOS_INTERNAL_ENABLE_DEBUG := $(strip $(shell echo $(KOKKOS_DEBUG) | grep "yes" | wc -l)) -KOKKOS_INTERNAL_ENABLE_CXX11 := $(strip $(shell echo $(KOKKOS_CXX_STANDARD) | grep "c++11" | wc -l)) -KOKKOS_INTERNAL_ENABLE_CXX1Z := $(strip $(shell echo $(KOKKOS_CXX_STANDARD) | grep "c++1z" | wc -l)) +KOKKOS_INTERNAL_ENABLE_DEBUG := $(call kokkos_has_string,$(KOKKOS_DEBUG),yes) +KOKKOS_INTERNAL_ENABLE_CXX11 := $(call kokkos_has_string,$(KOKKOS_CXX_STANDARD),c++11) +KOKKOS_INTERNAL_ENABLE_CXX1Z := $(call kokkos_has_string,$(KOKKOS_CXX_STANDARD),c++1z) # Check for external libraries. -KOKKOS_INTERNAL_USE_HWLOC := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "hwloc" | wc -l)) -KOKKOS_INTERNAL_USE_LIBRT := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "librt" | wc -l)) -KOKKOS_INTERNAL_USE_MEMKIND := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "experimental_memkind" | wc -l)) +KOKKOS_INTERNAL_USE_HWLOC := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),hwloc) +KOKKOS_INTERNAL_USE_LIBRT := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),librt) +KOKKOS_INTERNAL_USE_MEMKIND := $(call kokkos_has_string,$(KOKKOS_USE_TPLS),experimental_memkind) # Check for advanced settings. -KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "aggressive_vectorization" | wc -l)) -KOKKOS_INTERNAL_DISABLE_PROFILING := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_profiling" | wc -l)) -KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_dualview_modify_check" | wc -l)) -KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "enable_profile_load_print" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_LDG := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "use_ldg" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_UVM := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "force_uvm" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_RELOC := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "rdc" | wc -l)) -KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "enable_lambda" | wc -l)) +KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),compiler_warnings) +KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(call kokkos_has_string,$(KOKKOS_OPTIONS),aggressive_vectorization) +KOKKOS_INTERNAL_DISABLE_PROFILING := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_profiling) +KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_dualview_modify_check) +KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_profile_load_print) +KOKKOS_INTERNAL_CUDA_USE_LDG := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),use_ldg) +KOKKOS_INTERNAL_CUDA_USE_UVM := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),force_uvm) +KOKKOS_INTERNAL_CUDA_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),rdc) +KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_lambda) + # Check for Kokkos Host Execution Spaces one of which must be on. -KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l)) -KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(subst OpenMPTarget,,$(KOKKOS_DEVICES)) | grep OpenMP | wc -l)) -KOKKOS_INTERNAL_USE_PTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Pthread | wc -l)) -KOKKOS_INTERNAL_USE_QTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Qthreads | wc -l)) -KOKKOS_INTERNAL_USE_SERIAL := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Serial | wc -l)) +KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP) +KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) +KOKKOS_INTERNAL_USE_QTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Qthreads) +KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial) ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0) @@ -58,7 +71,9 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) endif # Check for other Execution Spaces. -KOKKOS_INTERNAL_USE_CUDA := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Cuda | wc -l)) +KOKKOS_INTERNAL_USE_CUDA := $(call kokkos_has_string,$(KOKKOS_DEVICES),Cuda) +KOKKOS_INTERNAL_USE_ROCM := $(call kokkos_has_string,$(KOKKOS_DEVICES),ROCm) +KOKKOS_INTERNAL_USE_OPENMPTARGET := $(call kokkos_has_string,$(KOKKOS_DEVICES),OpenMPTarget) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) @@ -68,24 +83,20 @@ endif # Check OS. KOKKOS_OS := $(strip $(shell uname -s)) -KOKKOS_INTERNAL_OS_CYGWIN := $(strip $(shell uname -s | grep CYGWIN | wc -l)) -KOKKOS_INTERNAL_OS_LINUX := $(strip $(shell uname -s | grep Linux | wc -l)) -KOKKOS_INTERNAL_OS_DARWIN := $(strip $(shell uname -s | grep Darwin | wc -l)) +KOKKOS_INTERNAL_OS_CYGWIN := $(call kokkos_has_string,$(KOKKOS_OS),CYGWIN) +KOKKOS_INTERNAL_OS_LINUX := $(call kokkos_has_string,$(KOKKOS_OS),Linux) +KOKKOS_INTERNAL_OS_DARWIN := $(call kokkos_has_string,$(KOKKOS_OS),Darwin) # Check compiler. -KOKKOS_INTERNAL_COMPILER_INTEL := $(strip $(shell $(CXX) --version 2>&1 | grep "Intel Corporation" | wc -l)) -KOKKOS_INTERNAL_COMPILER_PGI := $(strip $(shell $(CXX) --version 2>&1 | grep PGI | wc -l)) +KOKKOS_CXX_VERSION := $(strip $(shell $(CXX) --version 2>&1)) +KOKKOS_INTERNAL_COMPILER_INTEL := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Intel Corporation) +KOKKOS_INTERNAL_COMPILER_PGI := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),PGI) KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l)) KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)) -KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(CXX) --version 2>&1 | grep nvcc | wc -l)) -KOKKOS_INTERNAL_COMPILER_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep clang | wc -l)) -KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep "apple-darwin" | wc -l)) -ifneq ($(OMPI_CXX),) - KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(OMPI_CXX) --version 2>&1 | grep "nvcc" | wc -l)) -endif -ifneq ($(MPICH_CXX),) - KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(MPICH_CXX) --version 2>&1 | grep "nvcc" | wc -l)) -endif +KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)) +KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang) +KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),apple-darwin) +KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC) ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2) KOKKOS_INTERNAL_COMPILER_CLANG = 1 @@ -98,6 +109,10 @@ endif ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1) KOKKOS_INTERNAL_COMPILER_CLANG = 0 endif +# AMD HCC passes both clang and hcc test so turn off clang +ifeq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) + KOKKOS_INTENAL_COMPILER_CLANG = 0 +endif ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) KOKKOS_INTERNAL_COMPILER_CLANG_VERSION := $(shell clang --version | grep version | cut -d ' ' -f3 | tr -d '.') @@ -111,6 +126,36 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) endif endif +# Set compiler warnings flags. +ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + # TODO check if PGI accepts GNU style warnings + KOKKOS_INTERNAL_COMPILER_WARNINGS = + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1) + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) + # TODO check if cray accepts GNU style warnings + KOKKOS_INTERNAL_COMPILER_WARNINGS = + else + #gcc + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized + endif + endif + endif + endif + endif +else + KOKKOS_INTERNAL_COMPILER_WARNINGS = +endif + # Set OpenMP flags. ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) KOKKOS_INTERNAL_OPENMP_FLAG := -mp @@ -152,8 +197,12 @@ else ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_INTERNAL_CXX11_FLAG := -hstd=c++11 else - KOKKOS_INTERNAL_CXX11_FLAG := --std=c++11 - KOKKOS_INTERNAL_CXX1Z_FLAG := --std=c++1z + ifeq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) + KOKKOS_INTERNAL_CXX11_FLAG := + else + KOKKOS_INTERNAL_CXX11_FLAG := --std=c++11 + KOKKOS_INTERNAL_CXX1Z_FLAG := --std=c++1z + endif endif endif endif @@ -161,46 +210,48 @@ endif # Check for Kokkos Architecture settings. # Intel based. -KOKKOS_INTERNAL_USE_ARCH_KNC := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNC | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_SNB := $(strip $(shell echo $(KOKKOS_ARCH) | grep SNB | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_HSW := $(strip $(shell echo $(KOKKOS_ARCH) | grep HSW | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_BDW := $(strip $(shell echo $(KOKKOS_ARCH) | grep BDW | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_SKX := $(strip $(shell echo $(KOKKOS_ARCH) | grep SKX | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KNL := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNL | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_KNC := $(call kokkos_has_string,$(KOKKOS_ARCH),KNC) +KOKKOS_INTERNAL_USE_ARCH_WSM := $(call kokkos_has_string,$(KOKKOS_ARCH),WSM) +KOKKOS_INTERNAL_USE_ARCH_SNB := $(call kokkos_has_string,$(KOKKOS_ARCH),SNB) +KOKKOS_INTERNAL_USE_ARCH_HSW := $(call kokkos_has_string,$(KOKKOS_ARCH),HSW) +KOKKOS_INTERNAL_USE_ARCH_BDW := $(call kokkos_has_string,$(KOKKOS_ARCH),BDW) +KOKKOS_INTERNAL_USE_ARCH_SKX := $(call kokkos_has_string,$(KOKKOS_ARCH),SKX) +KOKKOS_INTERNAL_USE_ARCH_KNL := $(call kokkos_has_string,$(KOKKOS_ARCH),KNL) # NVIDIA based. NVCC_WRAPPER := $(KOKKOS_PATH)/bin/nvcc_wrapper -KOKKOS_INTERNAL_USE_ARCH_KEPLER30 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler30 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KEPLER32 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler32 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler35 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_KEPLER37 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler37 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell50 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_MAXWELL52 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell52 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_MAXWELL53 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell53 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Pascal61 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Pascal60 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53) | bc)) +KOKKOS_INTERNAL_USE_ARCH_KEPLER30 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler30) +KOKKOS_INTERNAL_USE_ARCH_KEPLER32 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler32) +KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler35) +KOKKOS_INTERNAL_USE_ARCH_KEPLER37 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler37) +KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell50) +KOKKOS_INTERNAL_USE_ARCH_MAXWELL52 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell52) +KOKKOS_INTERNAL_USE_ARCH_MAXWELL53 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell53) +KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal61) +KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal60) +KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) +#SEK: This seems like a bug to me ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) - KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Maxwell | wc -l)) - KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler | wc -l)) - KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ - + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ - + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ - + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53) | bc)) + KOKKOS_INTERNAL_USE_ARCH_MAXWELL50 := $(call kokkos_has_string,$(KOKKOS_ARCH),Maxwell) + KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(call kokkos_has_string,$(KOKKOS_ARCH),Kepler) + KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ + + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1) @@ -213,37 +264,46 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1) endif endif # ARM based. -KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv80 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv81 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv8-ThunderX | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv80) +KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv81) +KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-ThunderX) KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX) | bc)) # IBM based. -KOKKOS_INTERNAL_USE_ARCH_BGQ := $(strip $(shell echo $(KOKKOS_ARCH) | grep BGQ | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_POWER7 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Power7 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_POWER8 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Power8 | wc -l)) -KOKKOS_INTERNAL_USE_ARCH_POWER9 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Power9 | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_BGQ := $(call kokkos_has_string,$(KOKKOS_ARCH),BGQ) +KOKKOS_INTERNAL_USE_ARCH_POWER7 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power7) +KOKKOS_INTERNAL_USE_ARCH_POWER8 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power8) +KOKKOS_INTERNAL_USE_ARCH_POWER9 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power9) KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BGQ)+$(KOKKOS_INTERNAL_USE_ARCH_POWER7)+$(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc)) # AMD based. -KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(strip $(shell echo $(KOKKOS_ARCH) | grep AMDAVX | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX) +KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Ryzen) +KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),Epyc) +KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(call kokkos_has_string,$(KOKKOS_ARCH),Kaveri) +KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(call kokkos_has_string,$(KOKKOS_ARCH),Carrizo) +KOKKOS_INTERNAL_USE_ARCH_FIJI := $(call kokkos_has_string,$(KOKKOS_ARCH),Fiji) +KOKKOS_INTERNAL_USE_ARCH_VEGA := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega) +KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(call kokkos_has_string,$(KOKKOS_ARCH),gfx901) # Any AVX? -KOKKOS_INTERNAL_USE_ARCH_AVX := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_AMDAVX) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX512MIC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNL) | bc )) -KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) +KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM)) +KOKKOS_INTERNAL_USE_ARCH_AVX := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX)) +KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW)) +KOKKOS_INTERNAL_USE_ARCH_AVX512MIC := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNL)) +KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SKX)) # Decide what ISA level we are able to support. -KOKKOS_INTERNAL_USE_ISA_X86_64 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_KNL)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) -KOKKOS_INTERNAL_USE_ISA_KNC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc )) -KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc )) +KOKKOS_INTERNAL_USE_ISA_X86_64 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM) + $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_KNL) + $(KOKKOS_INTERNAL_USE_ARCH_SKX)) +KOKKOS_INTERNAL_USE_ISA_KNC := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNC)) +KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER8) + $(KOKKOS_INTERNAL_USE_ARCH_POWER9)) +KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER7)) # Decide whether we can support transactional memory -KOKKOS_INTERNAL_USE_TM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) +KOKKOS_INTERNAL_USE_TM := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_SKX)) # Incompatible flags? -KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc )) +KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_SSE42)+$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc )) KOKKOS_INTERNAL_USE_ARCH_MULTIGPU := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_NVIDIA)>1" | bc)) ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MULTIHOST), 1) @@ -257,91 +317,105 @@ endif KOKKOS_CPPFLAGS = -I./ -I$(KOKKOS_PATH)/core/src -I$(KOKKOS_PATH)/containers/src -I$(KOKKOS_PATH)/algorithms/src -# No warnings: KOKKOS_CXXFLAGS = -# INTEL and CLANG warnings: -#KOKKOS_CXXFLAGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized -# GCC warnings: -#KOKKOS_CXXFLAGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized -Wignored-qualifiers -Wempty-body -Wclobbered +ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) + KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_WARNINGS) +endif -KOKKOS_LIBS = -lkokkos -ldl +KOKKOS_LIBS = -ldl KOKKOS_LDFLAGS = -L$(shell pwd) KOKKOS_SRC = KOKKOS_HEADERS = # Generating the KokkosCore_config.h file. +KOKKOS_INTERNAL_CONFIG_TMP=KokkosCore_config.tmp +KOKKOS_CONFIG_HEADER=KokkosCore_config.h +# Functions for generating config header file +kokkos_append_header = $(shell echo $1 >> $(KOKKOS_INTERNAL_CONFIG_TMP)) + +# Do not append first line tmp := $(shell echo "/* ---------------------------------------------" > KokkosCore_config.tmp) -tmp := $(shell echo "Makefile constructed configuration:" >> KokkosCore_config.tmp) -tmp := $(shell date >> KokkosCore_config.tmp) -tmp := $(shell echo "----------------------------------------------*/" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,"Makefile constructed configuration:") +tmp := $(call kokkos_append_header,"$(shell date)") +tmp := $(call kokkos_append_header,"----------------------------------------------*/") -tmp := $(shell echo '\#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#else' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#define KOKKOS_CORE_CONFIG_H' >> KokkosCore_config.tmp) -tmp := $(shell echo '\#endif' >> KokkosCore_config.tmp) - -tmp := $(shell echo "/* Execution Spaces */" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,'\#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)') +tmp := $(call kokkos_append_header,'\#error "Do not include $(KOKKOS_CONFIG_HEADER) directly; include Kokkos_Macros.hpp instead."') +tmp := $(call kokkos_append_header,'\#else') +tmp := $(call kokkos_append_header,'\#define KOKKOS_CORE_CONFIG_H') +tmp := $(call kokkos_append_header,'\#endif') + +tmp := $(call kokkos_append_header,"/* Execution Spaces */") ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_CUDA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CUDA") +endif + +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_ROCM') endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp) + tmp := $(call kokkos_append_header,'\#define KOKKOS_ENABLE_OPENMPTARGET') endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) - tmp := $(shell echo '\#define KOKKOS_HAVE_OPENMP 1' >> KokkosCore_config.tmp) + tmp := $(call kokkos_append_header,'\#define KOKKOS_HAVE_OPENMP') endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_PTHREAD 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_PTHREAD") endif ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_QTHREADS 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_QTHREADS") endif ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) - tmp := $(shell echo "\#define KOKKOS_HAVE_SERIAL 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_SERIAL") endif ifeq ($(KOKKOS_INTERNAL_USE_TM), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ENABLE_TM" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_TM") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_X86_64), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_X86_64" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_X86_64") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_KNC), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_KNC" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_KNC") + tmp := $(call kokkos_append_header,"\#endif") endif ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCLE), 1) - tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_USE_ISA_POWERPCLE" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_POWERPCLE") + tmp := $(call kokkos_append_header,"\#endif") endif -tmp := $(shell echo "/* General Settings */" >> KokkosCore_config.tmp) +ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCBE), 1) + tmp := $(call kokkos_append_header,"\#ifndef __CUDA_ARCH__") + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_ISA_POWERPCBE") + tmp := $(call kokkos_append_header,"\#endif") +endif + +tmp := $(call kokkos_append_header,"/* General Settings */") ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX11), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CXX11_FLAG) - tmp := $(shell echo "\#define KOKKOS_HAVE_CXX11 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CXX11") endif ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX1Z), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CXX1Z_FLAG) - tmp := $(shell echo "\#define KOKKOS_HAVE_CXX11 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_HAVE_CXX1Z 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CXX11") + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_CXX1Z") endif ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) @@ -351,63 +425,63 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) KOKKOS_CXXFLAGS += -g KOKKOS_LDFLAGS += -g -ldl - tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_HAVE_DEBUG 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK") + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_DEBUG") ifeq ($(KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK), 0) - tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK") endif endif ifeq ($(KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT), 1) - tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING_LOAD_PRINT 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING_LOAD_PRINT") endif ifeq ($(KOKKOS_INTERNAL_USE_HWLOC), 1) KOKKOS_CPPFLAGS += -I$(HWLOC_PATH)/include KOKKOS_LDFLAGS += -L$(HWLOC_PATH)/lib KOKKOS_LIBS += -lhwloc - tmp := $(shell echo "\#define KOKKOS_HAVE_HWLOC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_HWLOC") endif ifeq ($(KOKKOS_INTERNAL_USE_LIBRT), 1) - tmp := $(shell echo "\#define KOKKOS_USE_LIBRT 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_USE_LIBRT") KOKKOS_LIBS += -lrt endif ifeq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1) KOKKOS_CPPFLAGS += -I$(MEMKIND_PATH)/include KOKKOS_LDFLAGS += -L$(MEMKIND_PATH)/lib - KOKKOS_LIBS += -lmemkind - tmp := $(shell echo "\#define KOKKOS_HAVE_HBWSPACE 1" >> KokkosCore_config.tmp ) + KOKKOS_LIBS += -lmemkind -lnuma + tmp := $(call kokkos_append_header,"\#define KOKKOS_HAVE_HBWSPACE") endif ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0) - tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING") endif -tmp := $(shell echo "/* Optimization Settings */" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,"/* Optimization Settings */") ifeq ($(KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION), 1) - tmp := $(shell echo "\#define KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION") endif -tmp := $(shell echo "/* Cuda Settings */" >> KokkosCore_config.tmp) +tmp := $(call kokkos_append_header,"/* Cuda Settings */") ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LDG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LDG_INTRINSIC") else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LDG_INTRINSIC") endif endif ifeq ($(KOKKOS_INTERNAL_CUDA_USE_UVM), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_UVM 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_UVM") endif ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE") KOKKOS_CXXFLAGS += --relocatable-device-code=true KOKKOS_LDFLAGS += --relocatable-device-code=true endif @@ -415,7 +489,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LAMBDA), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_NVCC_VERSION) -gt 70; echo $$?),0) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LAMBDA") KOKKOS_CXXFLAGS += -expt-extended-lambda else $(warning Warning: Cuda Lambda support was requested but NVCC version is too low. This requires NVCC for Cuda version 7.5 or higher. Disabling Lambda support now.) @@ -423,19 +497,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_USE_LAMBDA") endif endif ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - tmp := $(shell echo "\#define KOKKOS_CUDA_CLANG_WORKAROUND" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_CUDA_CLANG_WORKAROUND") endif endif # Add Architecture flags. ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV80 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV80") ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_CXXFLAGS += @@ -452,7 +526,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV81), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV81 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV81") ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_CXXFLAGS += @@ -469,8 +543,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV81), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV80 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_ARMV8_THUNDERX 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV80") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV8_THUNDERX") ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_CXXFLAGS += @@ -486,8 +560,30 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_SSE42), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_SSE42") + + ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) + KOKKOS_CXXFLAGS += -xSSE4.2 + KOKKOS_LDFLAGS += -xSSE4.2 + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) + + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + KOKKOS_CXXFLAGS += -tp=nehalem + KOKKOS_LDFLAGS += -tp=nehalem + else + # Assume that this is a really a GNU compiler. + KOKKOS_CXXFLAGS += -msse4.2 + KOKKOS_LDFLAGS += -msse4.2 + endif + endif + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -mavx @@ -508,32 +604,62 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1) endif endif -ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_POWER8 1" >> KokkosCore_config.tmp ) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER7), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_POWER7") ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) else # Assume that this is a really a GNU compiler or it could be XL on P8. - KOKKOS_CXXFLAGS += -mcpu=power8 -mtune=power8 - KOKKOS_LDFLAGS += -mcpu=power8 -mtune=power8 + KOKKOS_CXXFLAGS += -mcpu=power7 -mtune=power7 + KOKKOS_LDFLAGS += -mcpu=power7 -mtune=power7 endif endif -ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER9), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_POWER9 1" >> KokkosCore_config.tmp ) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_POWER8") ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) else - # Assume that this is a really a GNU compiler or it could be XL on P9. - KOKKOS_CXXFLAGS += -mcpu=power9 -mtune=power9 - KOKKOS_LDFLAGS += -mcpu=power9 -mtune=power9 + ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) + KOKKOS_CXXFLAGS += -mcpu=power8 -mtune=power8 + KOKKOS_LDFLAGS += -mcpu=power8 -mtune=power8 + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) + + else + # Assume that this is a really a GNU compiler on P8. + KOKKOS_CXXFLAGS += -mcpu=power8 -mtune=power8 + KOKKOS_LDFLAGS += -mcpu=power8 -mtune=power8 + endif + endif + endif +endif + +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER9), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_POWER9") + + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) + KOKKOS_CXXFLAGS += -mcpu=power9 -mtune=power9 + KOKKOS_LDFLAGS += -mcpu=power9 -mtune=power9 + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) + + else + # Assume that this is a really a GNU compiler on P9 + KOKKOS_CXXFLAGS += -mcpu=power9 -mtune=power9 + KOKKOS_LDFLAGS += -mcpu=power9 -mtune=power9 + endif + endif endif endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_HSW), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX2") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xCORE-AVX2 @@ -555,7 +681,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_HSW), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_BDW), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX2") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xCORE-AVX2 @@ -577,7 +703,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_BDW), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX512MIC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX512MIC") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xMIC-AVX512 @@ -598,7 +724,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_AVX512XEON 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AVX512XEON") ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) KOKKOS_CXXFLAGS += -xCORE-AVX512 @@ -619,7 +745,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KNC), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KNC 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KNC") KOKKOS_CXXFLAGS += -mmic KOKKOS_LDFLAGS += -mmic endif @@ -635,48 +761,48 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER30 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER30") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_30 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER32), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER32 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER32") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_32 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER35), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER35 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER35") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_35 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER37), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER37 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KEPLER37") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_37 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL50 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL50") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_50 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL52 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL52") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_52 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL53 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_MAXWELL53") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_53 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL60), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL60 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL60") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_60 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL61), 1) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp ) - tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL61 1" >> KokkosCore_config.tmp ) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_PASCAL61") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_61 endif @@ -689,7 +815,49 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif endif -KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h) +# Figure out the architecture flag for ROCm. +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + # Lets start with adding architecture defines + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KAVERI), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 701") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_KAVERI") + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx701 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_CARRIZO), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 801") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_CARRIZO") + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx801 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_FIJI), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 803") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_FIJI") + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx803 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 900") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VEGA") + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx900 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_GFX901), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ROCM 901") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_GFX901") + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx901 + endif + + + KOKKOS_INTERNAL_HCC_PATH := $(shell which $(CXX)) + ROCM_HCC_PATH ?= $(KOKKOS_INTERNAL_HCC_PATH:/bin/clang++=) + + KOKKOS_CXXFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --cxxflags) + KOKKOS_LDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm + KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_ROCM_ARCH_FLAG) + + KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.cpp) + KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp) +endif + +KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1) + ifeq ($(KOKKOS_INTERNAL_LS_CONFIG), KokkosCore_config.h) KOKKOS_INTERNAL_NEW_CONFIG := $(strip $(shell diff KokkosCore_config.h KokkosCore_config.tmp | grep define | wc -l)) else @@ -792,6 +960,10 @@ ifeq ($(KOKKOS_INTERNAL_OS_CYGWIN), 1) KOKKOS_CXXFLAGS += -U__STRICT_ANSI__ endif +# Set KokkosExtraLibs and add -lkokkos to link line +KOKKOS_EXTRA_LIBS := ${KOKKOS_LIBS} +KOKKOS_LIBS := -lkokkos ${KOKKOS_LIBS} + # Setting up dependencies. KokkosCore_config.h: diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index 3cb52a04cd..a63598577c 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -20,8 +20,10 @@ Kokkos_TaskQueue.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Ta $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_TaskQueue.cpp Kokkos_HostThreadTeam.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostThreadTeam.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostThreadTeam.cpp -Kokkos_spinwait.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_spinwait.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_spinwait.cpp +Kokkos_Spinwait.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Spinwait.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Spinwait.cpp +Kokkos_HostBarrier.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostBarrier.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostBarrier.cpp Kokkos_Profiling_Interface.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp Kokkos_SharedAlloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_SharedAlloc.cpp @@ -36,6 +38,19 @@ Kokkos_CudaSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cu $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp Kokkos_Cuda_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp +Kokkos_Cuda_Locks.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Locks.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Locks.cpp +endif + +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) +Kokkos_ROCm_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp +Kokkos_ROCm_Space.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Space.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Space.cpp +Kokkos_ROCm_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Task.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Task.cpp +Kokkos_ROCm_Impl.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Impl.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Impl.cpp endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) diff --git a/lib/kokkos/README b/lib/kokkos/README index 257a2e5db4..d6c66634dd 100644 --- a/lib/kokkos/README +++ b/lib/kokkos/README @@ -41,40 +41,39 @@ hcedwar(at)sandia.gov and crtrott(at)sandia.gov ============================================================================ Primary tested compilers on X86 are: - GCC 4.7.2 GCC 4.8.4 - GCC 4.9.2 + GCC 4.9.3 GCC 5.1.0 - GCC 5.2.0 - Intel 14.0.4 + GCC 5.3.0 + GCC 6.1.0 Intel 15.0.2 Intel 16.0.1 - Intel 17.0.098 - Intel 17.1.132 + Intel 17.1.043 + Intel 17.4.196 + Intel 18.0.128 Clang 3.5.2 Clang 3.6.1 Clang 3.7.1 Clang 3.8.1 Clang 3.9.0 - PGI 17.1 + Clang 4.0.0 + Clang 4.0.0 for CUDA (CUDA Toolkit 8.0.44) + PGI 17.10 + NVCC 7.0 for CUDA (with gcc 4.8.4) + NVCC 7.5 for CUDA (with gcc 4.8.4) + NVCC 8.0.44 for CUDA (with gcc 5.3.0) Primary tested compilers on Power 8 are: GCC 5.4.0 (OpenMP,Serial) - IBM XL 13.1.3 (OpenMP, Serial) (There is a workaround in place to avoid a compiler bug) + IBM XL 13.1.5 (OpenMP, Serial) (There is a workaround in place to avoid a compiler bug) + NVCC 8.0.44 for CUDA (with gcc 5.4.0) + NVCC 9.0.103 for CUDA (with gcc 6.3.0) Primary tested compilers on Intel KNL are: GCC 6.2.0 - Intel 16.2.181 (with gcc 4.7.2) - Intel 17.0.098 (with gcc 4.7.2) - Intel 17.1.132 (with gcc 4.9.3) + Intel 16.4.258 (with gcc 4.7.2) Intel 17.2.174 (with gcc 4.9.3) - Intel 18.0.061 (beta) (with gcc 4.9.3) - -Secondary tested compilers are: - CUDA 7.0 (with gcc 4.8.4) - CUDA 7.5 (with gcc 4.8.4) - CUDA 8.0 (with gcc 5.3.0 on X86 and gcc 5.4.0 on Power8) - CUDA/Clang 8.0 using Clang/Trunk compiler + Intel 18.0.128 (with gcc 4.9.3) Other compilers working: X86: @@ -93,8 +92,8 @@ GCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized Intel: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized Clang: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized +NVCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized -Secondary compilers are passing without -Werror. Other compilers are tested occasionally, in particular when pushing from develop to master branch, without -Werror and only for a select set of backends. @@ -171,3 +170,22 @@ Contributions to Kokkos are welcome. In order to do so, please open an issue where a feature request or bug can be discussed. Then issue a pull request with your contribution. Pull requests must be issued against the develop branch. +=========================================================================== +====Citing Kokkos========================================================== +=========================================================================== + +If you publish work which mentions Kokkos, please cite the following paper: + +@article{CarterEdwards20143202, +title = "Kokkos: Enabling manycore performance portability through polymorphic memory access patterns ", +journal = "Journal of Parallel and Distributed Computing ", +volume = "74", +number = "12", +pages = "3202 - 3216", +year = "2014", +note = "Domain-Specific Languages and High-Level Frameworks for High-Performance Computing ", +issn = "0743-7315", +doi = "https://doi.org/10.1016/j.jpdc.2014.07.003", +url = "http://www.sciencedirect.com/science/article/pii/S0743731514001257", +author = "H. Carter Edwards and Christian R. Trott and Daniel Sunderland" +} diff --git a/lib/kokkos/algorithms/CMakeLists.txt b/lib/kokkos/algorithms/CMakeLists.txt index 7853184a54..507c9f2fdb 100644 --- a/lib/kokkos/algorithms/CMakeLists.txt +++ b/lib/kokkos/algorithms/CMakeLists.txt @@ -2,7 +2,9 @@ TRIBITS_SUBPACKAGE(Algorithms) -ADD_SUBDIRECTORY(src) +IF(KOKKOS_HAS_TRILINOS) + ADD_SUBDIRECTORY(src) +ENDIF() TRIBITS_ADD_TEST_DIRECTORIES(unit_tests) #TRIBITS_ADD_TEST_DIRECTORIES(performance_tests) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 42c115b7a5..3db9a145d7 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -755,6 +755,12 @@ namespace Kokkos { return Random_XorShift64(state_(i),i); } + // NOTE: state_idx MUST be unique and less than num_states + KOKKOS_INLINE_FUNCTION + Random_XorShift64 get_state(const int state_idx) const { + return Random_XorShift64(state_(state_idx),state_idx); + } + KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift64& state) const { state_(state.state_idx_) = state.state_; @@ -1010,6 +1016,12 @@ namespace Kokkos { return Random_XorShift1024(state_,p_(i),i); }; + // NOTE: state_idx MUST be unique and less than num_states + KOKKOS_INLINE_FUNCTION + Random_XorShift1024 get_state(const int state_idx) const { + return Random_XorShift1024(state_,p_(state_idx),state_idx); + } + KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift1024& state) const { for(int i = 0; i<16; i++) @@ -1208,8 +1220,8 @@ Random_XorShift64 Random_XorShift64_Pool::get_state( template<> KOKKOS_INLINE_FUNCTION void Random_XorShift64_Pool::free_state(const Random_XorShift64 &state) const { -#ifdef __CUDA_ARCH__ state_(state.state_idx_) = state.state_; +#ifdef __CUDA_ARCH__ locks_(state.state_idx_) = 0; return; #endif @@ -1244,7 +1256,244 @@ Random_XorShift1024 Random_XorShift1024_Pool::get_st template<> KOKKOS_INLINE_FUNCTION void Random_XorShift1024_Pool::free_state(const Random_XorShift1024 &state) const { + for(int i=0; i<16; i++) + state_(state.state_idx_,i) = state.state_[i]; #ifdef __CUDA_ARCH__ + locks_(state.state_idx_) = 0; + return; +#endif +} + + +#endif + +#if defined(KOKKOS_ENABLE_ROCM) + + template<> + class Random_XorShift1024 { + private: + int p_; + const int state_idx_; + uint64_t* state_; + const int stride_; + friend class Random_XorShift1024_Pool; + public: + + typedef Kokkos::Experimental::ROCm device_type; + typedef Random_XorShift1024_Pool pool_type; + + enum {MAX_URAND = 0xffffffffU}; + enum {MAX_URAND64 = 0xffffffffffffffffULL-1}; + enum {MAX_RAND = static_cast(0xffffffffU/2)}; + enum {MAX_RAND64 = static_cast(0xffffffffffffffffULL/2-1)}; + + KOKKOS_INLINE_FUNCTION + Random_XorShift1024 (const typename pool_type::state_data_type& state, int p, int state_idx = 0): + p_(p),state_idx_(state_idx),state_(&state(state_idx,0)),stride_(state.stride_1()){ + } + + KOKKOS_INLINE_FUNCTION + uint32_t urand() { + uint64_t state_0 = state_[ p_ * stride_ ]; + uint64_t state_1 = state_[ (p_ = ( p_ + 1 ) & 15) * stride_ ]; + state_1 ^= state_1 << 31; + state_1 ^= state_1 >> 11; + state_0 ^= state_0 >> 30; + uint64_t tmp = ( state_[ p_ * stride_ ] = state_0 ^ state_1 ) * 1181783497276652981ULL; + tmp = tmp>>16; + return static_cast(tmp&MAX_URAND); + } + + KOKKOS_INLINE_FUNCTION + uint64_t urand64() { + uint64_t state_0 = state_[ p_ * stride_ ]; + uint64_t state_1 = state_[ (p_ = ( p_ + 1 ) & 15) * stride_ ]; + state_1 ^= state_1 << 31; + state_1 ^= state_1 >> 11; + state_0 ^= state_0 >> 30; + return (( state_[ p_ * stride_ ] = state_0 ^ state_1 ) * 1181783497276652981LL) - 1; + } + + KOKKOS_INLINE_FUNCTION + uint32_t urand(const uint32_t& range) { + const uint32_t max_val = (MAX_URAND/range)*range; + uint32_t tmp = urand(); + while(tmp>=max_val) + urand(); + return tmp%range; + } + + KOKKOS_INLINE_FUNCTION + uint32_t urand(const uint32_t& start, const uint32_t& end ) { + return urand(end-start)+start; + } + + KOKKOS_INLINE_FUNCTION + uint64_t urand64(const uint64_t& range) { + const uint64_t max_val = (MAX_URAND64/range)*range; + uint64_t tmp = urand64(); + while(tmp>=max_val) + urand64(); + return tmp%range; + } + + KOKKOS_INLINE_FUNCTION + uint64_t urand64(const uint64_t& start, const uint64_t& end ) { + return urand64(end-start)+start; + } + + KOKKOS_INLINE_FUNCTION + int rand() { + return static_cast(urand()/2); + } + + KOKKOS_INLINE_FUNCTION + int rand(const int& range) { + const int max_val = (MAX_RAND/range)*range; + int tmp = rand(); + while(tmp>=max_val) + rand(); + return tmp%range; + } + + KOKKOS_INLINE_FUNCTION + int rand(const int& start, const int& end ) { + return rand(end-start)+start; + } + + KOKKOS_INLINE_FUNCTION + int64_t rand64() { + return static_cast(urand64()/2); + } + + KOKKOS_INLINE_FUNCTION + int64_t rand64(const int64_t& range) { + const int64_t max_val = (MAX_RAND64/range)*range; + int64_t tmp = rand64(); + while(tmp>=max_val) + rand64(); + return tmp%range; + } + + KOKKOS_INLINE_FUNCTION + int64_t rand64(const int64_t& start, const int64_t& end ) { + return rand64(end-start)+start; + } + + KOKKOS_INLINE_FUNCTION + float frand() { + return 1.0f * urand64()/MAX_URAND64; + } + + KOKKOS_INLINE_FUNCTION + float frand(const float& range) { + return range * urand64()/MAX_URAND64; + } + + KOKKOS_INLINE_FUNCTION + float frand(const float& start, const float& end ) { + return frand(end-start)+start; + } + + KOKKOS_INLINE_FUNCTION + double drand() { + return 1.0 * urand64()/MAX_URAND64; + } + + KOKKOS_INLINE_FUNCTION + double drand(const double& range) { + return range * urand64()/MAX_URAND64; + } + + KOKKOS_INLINE_FUNCTION + double drand(const double& start, const double& end ) { + return frand(end-start)+start; + } + + //Marsaglia polar method for drawing a standard normal distributed random number + KOKKOS_INLINE_FUNCTION + double normal() { + double S = 2.0; + double U; + while(S>=1.0) { + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; + S = U*U+V*V; + } + return U*std::sqrt(-2.0*log(S)/S); + } + + KOKKOS_INLINE_FUNCTION + double normal(const double& mean, const double& std_dev=1.0) { + return mean + normal()*std_dev; + } + }; + +template<> +inline +Random_XorShift64_Pool::Random_XorShift64_Pool(uint64_t seed) { + num_states_ = 0; + init(seed,4*32768); +} + +template<> +KOKKOS_INLINE_FUNCTION +Random_XorShift64 Random_XorShift64_Pool::get_state() const { +#ifdef __HCC_ACCELERATOR__ + const int i_offset = (threadIdx_x*blockDim_y + threadIdx_y)*blockDim_z+threadIdx_z; + int i = (((blockIdx_x*gridDim_y+blockIdx_y)*gridDim_z + blockIdx_z) * + blockDim_x*blockDim_y*blockDim_z + i_offset)%num_states_; + while(Kokkos::atomic_compare_exchange(&locks_(i),0,1)) { + i+=blockDim_x*blockDim_y*blockDim_z; + if(i>=num_states_) {i = i_offset;} + } + + return Random_XorShift64(state_(i),i); +#else + return Random_XorShift64(state_(0),0); +#endif +} + +template<> +KOKKOS_INLINE_FUNCTION +void Random_XorShift64_Pool::free_state(const Random_XorShift64 &state) const { +#ifdef __HCC_ACCELERATOR__ + state_(state.state_idx_) = state.state_; + locks_(state.state_idx_) = 0; + return; +#endif +} + + +template<> +inline +Random_XorShift1024_Pool::Random_XorShift1024_Pool(uint64_t seed) { + num_states_ = 0; + init(seed,4*32768); +} + +template<> +KOKKOS_INLINE_FUNCTION +Random_XorShift1024 Random_XorShift1024_Pool::get_state() const { +#ifdef __HCC_ACCELERATOR__ + const int i_offset = (threadIdx_x*blockDim_y + threadIdx_y)*blockDim_z+threadIdx_z; + int i = (((blockIdx_x*gridDim_y+blockIdx_y)*gridDim_z + blockIdx_z) * + blockDim_x*blockDim_y*blockDim_z + i_offset)%num_states_; + while(Kokkos::atomic_compare_exchange(&locks_(i),0,1)) { + i+=blockDim_x*blockDim_y*blockDim_z; + if(i>=num_states_) {i = i_offset;} + } + + return Random_XorShift1024(state_, p_(i), i); +#else + return Random_XorShift1024(state_, p_(0), 0); +#endif +} + +template<> +KOKKOS_INLINE_FUNCTION +void Random_XorShift1024_Pool::free_state(const Random_XorShift1024 &state) const { +#ifdef __HCC_ACCELERATOR__ for(int i=0; i<16; i++) state_(state.state_idx_,i) = state.state_[i]; locks_(state.state_idx_) = 0; diff --git a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt index fde6b967e0..f5aa24e9be 100644 --- a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt +++ b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt @@ -3,6 +3,32 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src ) +IF(NOT KOKKOS_HAS_TRILINOS) + IF(KOKKOS_SEPARATE_LIBS) + set(TEST_LINK_TARGETS kokkoscore) + ELSE() + set(TEST_LINK_TARGETS kokkos) + ENDIF() +ENDIF() + +SET(GTEST_SOURCE_DIR ${${PARENT_PACKAGE_NAME}_SOURCE_DIR}/tpls/gtest) +INCLUDE_DIRECTORIES(${GTEST_SOURCE_DIR}) + +# mfh 03 Nov 2017: The gtest library used here must have a different +# name than that of the gtest library built in KokkosCore. We can't +# just refer to the library in KokkosCore's tests, because it's +# possible to build only (e.g.,) KokkosAlgorithms tests, without +# building KokkosCore tests. + +SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DGTEST_HAS_PTHREAD=0") + +TRIBITS_ADD_LIBRARY( + kokkosalgorithms_gtest + HEADERS ${GTEST_SOURCE_DIR}/gtest/gtest.h + SOURCES ${GTEST_SOURCE_DIR}/gtest/gtest-all.cc + TESTONLY + ) + SET(SOURCES UnitTestMain.cpp TestCuda.cpp @@ -34,5 +60,5 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST( COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " - TESTONLYLIBS kokkos_gtest + TESTONLYLIBS kokkosalgorithms_gtest ${TEST_LINK_TARGETS} ) diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile index b74192ef18..b5848c451e 100644 --- a/lib/kokkos/algorithms/unit_tests/Makefile +++ b/lib/kokkos/algorithms/unit_tests/Makefile @@ -15,7 +15,8 @@ endif CXXFLAGS = -O3 LINK ?= $(CXX) -LDFLAGS ?= -lpthread +LDFLAGS ?= +override LDFLAGS += -lpthread include $(KOKKOS_PATH)/Makefile.kokkos @@ -30,6 +31,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) TEST_TARGETS += test-cuda endif +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + OBJ_ROCM = TestROCm.o UnitTestMain.o gtest-all.o + TARGETS += KokkosAlgorithms_UnitTest_ROCm + TEST_TARGETS += test-rocm +endif + ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) OBJ_THREADS = TestThreads.o UnitTestMain.o gtest-all.o TARGETS += KokkosAlgorithms_UnitTest_Threads @@ -51,6 +58,9 @@ endif KokkosAlgorithms_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Cuda +KokkosAlgorithms_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_ROCm + KokkosAlgorithms_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Threads @@ -63,6 +73,9 @@ KokkosAlgorithms_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) test-cuda: KokkosAlgorithms_UnitTest_Cuda ./KokkosAlgorithms_UnitTest_Cuda +test-rocm: KokkosAlgorithms_UnitTest_ROCm + ./KokkosAlgorithms_UnitTest_ROCm + test-threads: KokkosAlgorithms_UnitTest_Threads ./KokkosAlgorithms_UnitTest_Threads diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp index 1e7ee68549..c2c118ce1a 100644 --- a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp @@ -61,14 +61,19 @@ protected: { std::cout << std::setprecision(5) << std::scientific; - unsigned threads_count = omp_get_max_threads(); + int threads_count = 0; + #pragma omp parallel + { + #pragma omp atomic + ++threads_count; + } - if ( Kokkos::hwloc::available() ) { - threads_count = Kokkos::hwloc::get_available_numa_count() * - Kokkos::hwloc::get_available_cores_per_numa(); + if (threads_count > 3) { + threads_count /= 2; } Kokkos::OpenMP::initialize( threads_count ); + Kokkos::OpenMP::print_configuration( std::cout ); } static void TearDownTestCase() diff --git a/lib/kokkos/algorithms/unit_tests/TestROCm.cpp b/lib/kokkos/algorithms/unit_tests/TestROCm.cpp new file mode 100644 index 0000000000..720b377ed2 --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestROCm.cpp @@ -0,0 +1,112 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#ifdef KOKKOS_ENABLE_ROCM + +#include +#include +#include + +#include + +#include + +#include +#include + +namespace Test { + +class rocm : public ::testing::Test { +protected: + static void SetUpTestCase() + { + std::cout << std::setprecision(5) << std::scientific; + Kokkos::HostSpace::execution_space::initialize(); + Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) ); + } + static void TearDownTestCase() + { + Kokkos::Experimental::ROCm::finalize(); + Kokkos::HostSpace::execution_space::finalize(); + } +}; + +void rocm_test_random_xorshift64( int num_draws ) +{ + Impl::test_random >(num_draws); +} + +void rocm_test_random_xorshift1024( int num_draws ) +{ + Impl::test_random >(num_draws); +} + + +#define ROCM_RANDOM_XORSHIFT64( num_draws ) \ + TEST_F( rocm, Random_XorShift64 ) { \ + rocm_test_random_xorshift64(num_draws); \ + } + +#define ROCM_RANDOM_XORSHIFT1024( num_draws ) \ + TEST_F( rocm, Random_XorShift1024 ) { \ + rocm_test_random_xorshift1024(num_draws); \ + } + +#define ROCM_SORT_UNSIGNED( size ) \ + TEST_F( rocm, SortUnsigned ) { \ + Impl::test_sort< Kokkos::Experimental::ROCm, unsigned >(size); \ + } + +ROCM_RANDOM_XORSHIFT64( 132141141 ) +ROCM_RANDOM_XORSHIFT1024( 52428813 ) +ROCM_SORT_UNSIGNED(171) + +#undef ROCM_RANDOM_XORSHIFT64 +#undef ROCM_RANDOM_XORSHIFT1024 +#undef ROCM_SORT_UNSIGNED +} +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTROCM_PREVENT_LINK_ERROR() {} +#endif /* #ifdef KOKKOS_ENABLE_ROCM */ + diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp index 9cf02f74b4..2771f1793d 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp @@ -1,12 +1,12 @@ //@HEADER // ************************************************************************ -// +// // Kokkos v. 2.0 // Copyright (2014) Sandia Corporation -// +// // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, // the U.S. Government retains certain rights in this software. -// +// // Redistribution and use in source and binary forms, with or without // modification, are permitted provided that the following conditions are // met: @@ -35,7 +35,7 @@ // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // // Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) -// +// // ************************************************************************ //@HEADER @@ -283,12 +283,12 @@ struct test_random_scalar { RandomGenerator& pool, unsigned int num_draws) { - using std::cerr; + using std::cout; using std::endl; using Kokkos::parallel_reduce; { - cerr << " -- Testing randomness properties" << endl; + cout << " -- Testing randomness properties" << endl; RandomProperties result; typedef test_random_functor functor_type; @@ -307,7 +307,7 @@ struct test_random_scalar { ( 1.5*tolerance > variance_eps)) ? 1:0; pass_covar = ((-2.0*tolerance < covariance_eps) && ( 2.0*tolerance > covariance_eps)) ? 1:0; - cerr << "Pass: " << pass_mean + cout << "Pass: " << pass_mean << " " << pass_var << " " << mean_eps << " " << variance_eps @@ -315,7 +315,7 @@ struct test_random_scalar { << " || " << tolerance << endl; } { - cerr << " -- Testing 1-D histogram" << endl; + cout << " -- Testing 1-D histogram" << endl; RandomProperties result; typedef test_histogram1d_functor functor_type; @@ -335,7 +335,7 @@ struct test_random_scalar { pass_hist1d_covar = ((-0.06 < covariance_eps) && ( 0.06 > covariance_eps)) ? 1:0; - cerr << "Density 1D: " << mean_eps + cout << "Density 1D: " << mean_eps << " " << variance_eps << " " << (result.covariance/HIST_DIM1D/HIST_DIM1D) << " || " << tolerance @@ -348,7 +348,7 @@ struct test_random_scalar { << endl; } { - cerr << " -- Testing 3-D histogram" << endl; + cout << " -- Testing 3-D histogram" << endl; RandomProperties result; typedef test_histogram3d_functor functor_type; @@ -368,7 +368,7 @@ struct test_random_scalar { pass_hist3d_covar = ((-tolerance < covariance_eps) && ( tolerance > covariance_eps)) ? 1:0; - cerr << "Density 3D: " << mean_eps + cout << "Density 3D: " << mean_eps << " " << variance_eps << " " << result.covariance/HIST_DIM1D/HIST_DIM1D << " || " << tolerance @@ -381,18 +381,18 @@ struct test_random_scalar { template void test_random(unsigned int num_draws) { - using std::cerr; + using std::cout; using std::endl; typename test_random_functor::type_1d density_1d("D1d"); typename test_random_functor::type_3d density_3d("D3d"); uint64_t ticks = std::chrono::high_resolution_clock::now().time_since_epoch().count(); - cerr << "Test Seed:" << ticks << endl; + cout << "Test Seed:" << ticks << endl; RandomGenerator pool(ticks); - cerr << "Test Scalar=int" << endl; + cout << "Test Scalar=int" << endl; test_random_scalar test_int(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_int.pass_mean,1); ASSERT_EQ( test_int.pass_var,1); @@ -406,7 +406,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=unsigned int" << endl; + cout << "Test Scalar=unsigned int" << endl; test_random_scalar test_uint(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_uint.pass_mean,1); ASSERT_EQ( test_uint.pass_var,1); @@ -420,7 +420,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=int64_t" << endl; + cout << "Test Scalar=int64_t" << endl; test_random_scalar test_int64(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_int64.pass_mean,1); ASSERT_EQ( test_int64.pass_var,1); @@ -434,7 +434,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=uint64_t" << endl; + cout << "Test Scalar=uint64_t" << endl; test_random_scalar test_uint64(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_uint64.pass_mean,1); ASSERT_EQ( test_uint64.pass_var,1); @@ -448,7 +448,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=float" << endl; + cout << "Test Scalar=float" << endl; test_random_scalar test_float(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_float.pass_mean,1); ASSERT_EQ( test_float.pass_var,1); @@ -462,7 +462,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=double" << endl; + cout << "Test Scalar=double" << endl; test_random_scalar test_double(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_double.pass_mean,1); ASSERT_EQ( test_double.pass_var,1); diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index 04be98f1cc..2cb0b89712 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -211,12 +211,15 @@ void test_dynamic_view_sort(unsigned int n ) const size_t upper_bound = 2 * n ; + const size_t total_alloc_size = n * sizeof(KeyType) * 1.2 ; + const size_t superblock_size = std::min(total_alloc_size, size_t(1000000)); + typename KeyDynamicViewType::memory_pool pool( memory_space() , n * sizeof(KeyType) * 1.2 , 500 /* min block size in bytes */ , 30000 /* max block size in bytes */ - , 1000000 /* min superblock size in bytes */ + , superblock_size ); KeyDynamicViewType keys("Keys",pool,upper_bound); @@ -271,8 +274,10 @@ void test_sort(unsigned int N) { test_1D_sort(N*N*N, true); test_1D_sort(N*N*N, false); +#if !defined(KOKKOS_ENABLE_ROCM) test_3D_sort(N); test_dynamic_view_sort(N*N); +#endif } } diff --git a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp index f952ab3db5..9e75b580bc 100644 --- a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp +++ b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp @@ -1,13 +1,13 @@ /* //@HEADER // ************************************************************************ -// +// // Kokkos v. 2.0 // Copyright (2014) Sandia Corporation -// +// // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, // the U.S. Government retains certain rights in this software. -// +// // Redistribution and use in source and binary forms, with or without // modification, are permitted provided that the following conditions are // met: @@ -36,7 +36,7 @@ // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // // Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) -// +// // ************************************************************************ //@HEADER */ diff --git a/lib/kokkos/benchmarks/atomic/Makefile b/lib/kokkos/benchmarks/atomic/Makefile new file mode 100644 index 0000000000..41875ee5e4 --- /dev/null +++ b/lib/kokkos/benchmarks/atomic/Makefile @@ -0,0 +1,44 @@ +KOKKOS_PATH = ${HOME}/kokkos +KOKKOS_DEVICES = "OpenMP" +KOKKOS_ARCH = "SNB" +EXE_NAME = "test" + +SRC = $(wildcard *.cpp) + +default: build + echo "Start Build" + + +ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) +CXX = ${KOKKOS_PATH}/config/nvcc_wrapper +EXE = ${EXE_NAME}.cuda +KOKKOS_CUDA_OPTIONS = "enable_lambda" +else +CXX = g++ +EXE = ${EXE_NAME}.host +endif + +CXXFLAGS = -O3 + +LINK = ${CXX} +LINKFLAGS = -O3 + +DEPFLAGS = -M + +OBJ = $(SRC:.cpp=.o) +LIB = + +include $(KOKKOS_PATH)/Makefile.kokkos + +build: $(EXE) + +$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE) + +clean: kokkos-clean + rm -f *.o *.cuda *.host + +# Compilation rules + +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< diff --git a/lib/kokkos/benchmarks/atomic/main.cpp b/lib/kokkos/benchmarks/atomic/main.cpp new file mode 100644 index 0000000000..d86d196249 --- /dev/null +++ b/lib/kokkos/benchmarks/atomic/main.cpp @@ -0,0 +1,124 @@ +#include +#include +#include + +template +double test_atomic(int L, int N, int M,int K,int R,Kokkos::View offsets) { + Kokkos::View output("Output",N); + Kokkos::Impl::Timer timer; + + for(int r = 0; r +double test_no_atomic(int L, int N, int M,int K,int R,Kokkos::View offsets) { + Kokkos::View output("Output",N); + Kokkos::Impl::Timer timer; + for(int r = 0; r\n"); + printf("Example Input GPU:\n"); + printf(" Histogram : 1000000 1000 1 1000 1 10 1\n"); + printf(" MD Force : 100000 100000 100 1000 20 10 4\n"); + printf(" Matrix Assembly : 100000 1000000 50 1000 20 10 4\n"); + Kokkos::finalize(); + return 0; + } + + + int L = atoi(argv[1]); + int N = atoi(argv[2]); + int M = atoi(argv[3]); + int D = atoi(argv[4]); + int K = atoi(argv[5]); + int R = atoi(argv[6]); + int type = atoi(argv[7]); + + Kokkos::View offsets("Offsets",L,M); + Kokkos::Random_XorShift64_Pool<> pool(12371); + Kokkos::fill_random(offsets,pool,D); + double time = 0; + if(type==1) + time = test_atomic(L,N,M,K,R,offsets); + if(type==2) + time = test_atomic(L,N,M,K,R,offsets); + if(type==3) + time = test_atomic(L,N,M,K,R,offsets); + if(type==4) + time = test_atomic(L,N,M,K,R,offsets); + if(type==5) + time = test_atomic >(L,N,M,K,R,offsets); + + double time2 = 1; + if(type==1) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==2) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==3) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==4) + time2 = test_no_atomic(L,N,M,K,R,offsets); + if(type==5) + time2 = test_no_atomic >(L,N,M,K,R,offsets); + + int size = 0; + if(type==1) size = sizeof(int); + if(type==2) size = sizeof(long); + if(type==3) size = sizeof(float); + if(type==4) size = sizeof(double); + if(type==5) size = sizeof(Kokkos::complex); + + printf("%i\n",size); + printf("Time: %s %i %i %i %i %i %i (t_atomic: %e t_nonatomic: %e ratio: %lf )( GUpdates/s: %lf GB/s: %lf )\n", + (type==1)?"int": ( + (type==2)?"long": ( + (type==3)?"float": ( + (type==4)?"double":"complex"))), + L,N,M,D,K,R,time,time2,time/time2, + 1.e-9*L*R*M/time, 1.0*L*R*M*2*size/time/1024/1024/1024); +} + Kokkos::finalize(); +} + diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/build_code.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/build_code.bash new file mode 100755 index 0000000000..0b885293e2 --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/build_code.bash @@ -0,0 +1,84 @@ +#!/bin/bash + +# ---- Default Settings ----- + +# Paths +KOKKOS_PATH=${PWD}/kokkos +KOKKOS_KERNELS_PATH=${PWD}/kokkos-kernels +MINIMD_PATH=${PWD}/miniMD/kokkos +MINIFE_PATH=${PWD}/miniFE/kokkos + +# Kokkos Configure Options +KOKKOS_DEVICES=OpenMP +KOKKOS_ARCH=SNB + +# Compiler Options +CXX=mpicxx +OPT_FLAG="-O3" + +while [[ $# > 0 ]] +do + key="$1" + + case $key in + --kokkos-path*) + KOKKOS_PATH="${key#*=}" + ;; + --kokkos-kernels-path*) + KOKKOS_KERNELS_PATH="${key#*=}" + ;; + --minimd-path*) + MINIMD_PATH="${key#*=}" + ;; + --minife-path*) + MINIFE_PATH="${key#*=}" + ;; + --device-list*) + KOKKOS_DEVICES="${key#*=}" + ;; + --arch*) + KOKKOS_ARCH="--arch=${key#*=}" + ;; + --opt-flag*) + OPT_FLAG="${key#*=}" + ;; + --compiler*) + CXX="${key#*=}" + ;; + --with-cuda-options*) + KOKKOS_CUDA_OPTIONS="--with-cuda-options=${key#*=}" + ;; + --help*) + PRINT_HELP=True + ;; + *) + # args, just append + ARGS="$ARGS $1" + ;; + esac + + shift +done + +mkdir build + +# Build BytesAndFlops +mkdir build/bytes_and_flops +cd build/bytes_and_flops +make KOKKOS_ARCH=${KOKKOS_ARCH} KOKKOS_DEVICES=${KOKKOS_DEVICES} CXX=${CXX} KOKKOS_PATH=${KOKKOS_PATH}\ + CXXFLAGS=${OPT_FLAG} -f ${KOKKOS_PATH}/benchmarks/bytes_and_flops/Makefile -j 16 +cd ../.. + +mkdir build/miniMD +cd build/miniMD +make KOKKOS_ARCH=${KOKKOS_ARCH} KOKKOS_DEVICES=${KOKKOS_DEVICES} CXX=${CXX} KOKKOS_PATH=${KOKKOS_PATH} \ + CXXFLAGS=${OPT_FLAG} -f ${MINIMD_PATH}/Makefile -j 16 +cd ../../ + +mkdir build/miniFE +cd build/miniFE +make KOKKOS_ARCH=${KOKKOS_ARCH} KOKKOS_DEVICES=${KOKKOS_DEVICES} CXX=${CXX} KOKKOS_PATH=${KOKKOS_PATH} \ + CXXFLAGS=${OPT_FLAG} -f ${MINIFE_PATH}/src/Makefile -j 16 +cd ../../ + + diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/checkout_repos.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/checkout_repos.bash new file mode 100755 index 0000000000..9b52a36d89 --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/checkout_repos.bash @@ -0,0 +1,37 @@ +#!/bin/bash + +# Kokkos +if [ ! -d "kokkos" ]; then + git clone https://github.com/kokkos/kokkos +fi +cd kokkos +git checkout develop +git pull +cd .. + +# KokkosKernels +if [ ! -d "kokkos-kernels" ]; then +git clone https://github.com/kokkos/kokkos-kernels +fi +cd kokkos-kernels +git pull +cd .. + +# MiniMD +if [ ! -d "miniMD" ]; then + git clone https://github.com/mantevo/miniMD +fi +cd miniMD +git pull +cd .. + +# MiniFE +if [ ! -d "miniFE" ]; then + git clone https://github.com/mantevo/miniFE +fi +cd miniFE +git pull +cd .. + + + diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/run_benchmark.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_benchmark.bash new file mode 100755 index 0000000000..6afa05f5fc --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_benchmark.bash @@ -0,0 +1,14 @@ +#!/bin/bash +SCRIPT_PATH=$1 +KOKKOS_DEVICES=$2 +KOKKOS_ARCH=$3 +COMPILER=$4 +if [[ $# < 4 ]]; then + echo "Usage: ./run_benchmark.bash PATH_TO_SCRIPTS KOKKOS_DEVICES KOKKOS_ARCH COMPILER" +else + +${SCRIPT_PATH}/checkout_repos.bash +${SCRIPT_PATH}/build_code.bash --arch=${KOKKOS_ARCH} --device-list=${KOKKOS_DEVICES} --compiler=${COMPILER} +${SCRIPT_PATH}/run_tests.bash + +fi \ No newline at end of file diff --git a/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash new file mode 100755 index 0000000000..63aaca9e40 --- /dev/null +++ b/lib/kokkos/benchmarks/benchmark_suite/scripts/run_tests.bash @@ -0,0 +1,44 @@ +#!/bin/bash + +# BytesAndFlops +cd build/bytes_and_flops + +USE_CUDA=`grep "_CUDA 1" KokkosCore_config.h | wc -l` + +if [[ ${USE_CUDA} > 0 ]]; then + BAF_EXE=bytes_and_flops.cuda + TEAM_SIZE=256 +else + BAF_EXE=bytes_and_flops.host + TEAM_SIZE=1 +fi + +BAF_PERF_1=`./${BAF_EXE} 2 100000 1024 1 1 1 1 ${TEAM_SIZE} 6000 | awk '{print $12/174.5}'` +BAF_PERF_2=`./${BAF_EXE} 2 100000 1024 16 1 8 64 ${TEAM_SIZE} 6000 | awk '{print $14/1142.65}'` + +echo "BytesAndFlops: ${BAF_PERF_1} ${BAF_PERF_2}" +cd ../.. + + +# MiniMD +cd build/miniMD +cp ../../miniMD/kokkos/Cu_u6.eam ./ +MD_PERF_1=`./miniMD --half_neigh 0 -s 60 --ntypes 1 -t ${OMP_NUM_THREADS} -i ../../miniMD/kokkos/in.eam.miniMD | grep PERF_SUMMARY | awk '{print $10/21163341}'` +MD_PERF_2=`./miniMD --half_neigh 0 -s 20 --ntypes 1 -t ${OMP_NUM_THREADS} -i ../../miniMD/kokkos/in.eam.miniMD | grep PERF_SUMMARY | awk '{print $10/13393417}'` + +echo "MiniMD: ${MD_PERF_1} ${MD_PERF_2}" +cd ../.. + +# MiniFE +cd build/miniFE +rm *.yaml +./miniFE.x -nx 100 &> /dev/null +FE_PERF_1=`grep "CG Mflop" *.yaml | awk '{print $4/14174}'` +rm *.yaml +./miniFE.x -nx 50 &> /dev/null +FE_PERF_2=`grep "CG Mflop" *.yaml | awk '{print $4/11897}'` +cd ../.. +echo "MiniFE: ${FE_PERF_1} ${FE_PERF_2}" + +PERF_RESULT=`echo "${BAF_PERF_1} ${BAF_PERF_2} ${MD_PERF_1} ${MD_PERF_2} ${FE_PERF_1} ${FE_PERF_2}" | awk '{print ($1+$2+$3+$4+$5+$6)/6}'` +echo "Total Result: " ${PERF_RESULT} \ No newline at end of file diff --git a/lib/kokkos/benchmarks/bytes_and_flops/Makefile b/lib/kokkos/benchmarks/bytes_and_flops/Makefile index 5ddf78f28e..6cbef56ff0 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/Makefile +++ b/lib/kokkos/benchmarks/bytes_and_flops/Makefile @@ -1,7 +1,18 @@ -KOKKOS_PATH = ${HOME}/kokkos -SRC = $(wildcard *.cpp) KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda +KOKKOS_ARCH = "SNB,Kepler35" + + +MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) + +ifndef KOKKOS_PATH + KOKKOS_PATH = $(MAKEFILE_PATH)../.. +endif + +SRC = $(wildcard $(MAKEFILE_PATH)*.cpp) +HEADERS = $(wildcard $(MAKEFILE_PATH)*.hpp) + +vpath %.cpp $(sort $(dir $(SRC))) default: build echo "Start Build" @@ -9,22 +20,19 @@ default: build ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper EXE = bytes_and_flops.cuda -KOKKOS_DEVICES = "Cuda,OpenMP" -KOKKOS_ARCH = "SNB,Kepler35" else CXX = g++ EXE = bytes_and_flops.host -KOKKOS_DEVICES = "OpenMP" -KOKKOS_ARCH = "SNB" endif -CXXFLAGS = -O3 -g +CXXFLAGS ?= -O3 -g +override CXXFLAGS += -I$(MAKEFILE_PATH) DEPFLAGS = -M LINK = ${CXX} LINKFLAGS = -OBJ = $(SRC:.cpp=.o) +OBJ = $(notdir $(SRC:.cpp=.o)) LIB = include $(KOKKOS_PATH)/Makefile.kokkos @@ -39,5 +47,5 @@ clean: kokkos-clean # Compilation rules -%.o:%.cpp $(KOKKOS_CPP_DEPENDS) bench.hpp bench_unroll_stride.hpp bench_stride.hpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) $(HEADERS) + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< -o $(notdir $@) diff --git a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp index f545247212..8db5ce0eb5 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp @@ -44,12 +44,13 @@ #include #include #include +#include int main(int argc, char* argv[]) { Kokkos::initialize(); - - if(argc<10) { + + if(argc<10) { printf("Arguments: N K R D U F T S\n"); printf(" P: Precision (1==float, 2==double)\n"); printf(" N,K: dimensions of the 2D array to allocate\n"); @@ -68,7 +69,7 @@ int main(int argc, char* argv[]) { Kokkos::finalize(); return 0; } - + int P = atoi(argv[1]); int N = atoi(argv[2]); @@ -80,7 +81,7 @@ int main(int argc, char* argv[]) { int T = atoi(argv[8]); int S = atoi(argv[9]); - if(U>8) {printf("U must be 1-8\n"); return 0;} + if(U>8) {printf("U must be 1-8\n"); return 0;} if( (D!=1) && (D!=2) && (D!=4) && (D!=8) && (D!=16) && (D!=32)) {printf("D must be one of 1,2,4,8,16,32\n"); return 0;} if( (P!=1) && (P!=2) ) {printf("P must be one of 1,2\n"); return 0;} diff --git a/lib/kokkos/benchmarks/gather/main.cpp b/lib/kokkos/benchmarks/gather/main.cpp index 161c6f2091..88eb0493c1 100644 --- a/lib/kokkos/benchmarks/gather/main.cpp +++ b/lib/kokkos/benchmarks/gather/main.cpp @@ -44,11 +44,11 @@ #include #include #include +#include int main(int argc, char* argv[]) { Kokkos::initialize(argc,argv); - if(argc<8) { printf("Arguments: S N K D\n"); printf(" S: Scalar Type Size (1==float, 2==double, 4=complex)\n"); diff --git a/lib/kokkos/benchmarks/policy_performance/Makefile b/lib/kokkos/benchmarks/policy_performance/Makefile new file mode 100644 index 0000000000..13aef3209c --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/Makefile @@ -0,0 +1,44 @@ +KOKKOS_PATH = ../.. +SRC = $(wildcard *.cpp) + +default: build + echo "Start Build" + +ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) +CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper +CXXFLAGS = -O3 -g +LINK = ${CXX} +LINKFLAGS = +EXE = policy_performance.cuda +KOKKOS_DEVICES = "Cuda,OpenMP" +KOKKOS_ARCH = "SNB,Kepler35" +KOKKOS_CUDA_OPTIONS+=enable_lambda +else +CXX = g++ +CXXFLAGS = -O3 -g -Wall -Werror +LINK = ${CXX} +LINKFLAGS = +EXE = policy_performance.host +KOKKOS_DEVICES = "OpenMP" +KOKKOS_ARCH = "SNB" +endif + +DEPFLAGS = -M + +OBJ = $(SRC:.cpp=.o) +LIB = + +include $(KOKKOS_PATH)/Makefile.kokkos + +build: $(EXE) + +$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE) + +clean: kokkos-clean + rm -f *.o *.cuda *.host + +# Compilation rules + +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) main.cpp policy_perf_test.hpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< diff --git a/lib/kokkos/benchmarks/policy_performance/main.cpp b/lib/kokkos/benchmarks/policy_performance/main.cpp new file mode 100644 index 0000000000..b0ed9bb512 --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/main.cpp @@ -0,0 +1,170 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include "policy_perf_test.hpp" + +int main(int argc, char* argv[] ) { + Kokkos::initialize(argc,argv); + + if(argc<10) { + printf(" Ten arguments are needed to run this program:\n"); + printf(" (1)team_range, (2)thread_range, (3)vector_range, (4)outer_repeat, (5)thread_repeat, (6)vector_repeat, (7)team_size, (8)vector_size, (9)schedule, (10)test_type\n"); + printf(" team_range: number of teams (league_size)\n"); + printf(" thread_range: range for nested TeamThreadRange parallel_*\n"); + printf(" vector_range: range for nested ThreadVectorRange parallel_*\n"); + printf(" outer_repeat: number of repeats for outer parallel_* call\n"); + printf(" thread_repeat: number of repeats for TeamThreadRange parallel_* call\n"); + printf(" vector_repeat: number of repeats for ThreadVectorRange parallel_* call\n"); + printf(" team_size: number of team members (team_size)\n"); + printf(" vector_size: desired vectorization (if possible)\n"); + printf(" schedule: 1 == Static 2 == Dynamic\n"); + printf(" test_type: 3-digit code XYZ for testing (nested) parallel_*\n"); + printf(" code key: XYZ X in {1,2,3,4,5}, Y in {0,1,2}, Z in {0,1,2}\n"); + printf(" TeamPolicy:\n"); + printf(" X: 0 = none (never used, makes no sense); 1 = parallel_for; 2 = parallel_reduce\n"); + printf(" Y: 0 = none; 1 = parallel_for; 2 = parallel_reduce\n"); + printf(" Z: 0 = none; 1 = parallel_for; 2 = parallel_reduce\n"); + printf(" RangePolicy:\n"); + printf(" X: 3 = parallel_for; 4 = parallel_reduce; 5 = parallel_scan\n"); + printf(" Y: 0 = none\n"); + printf(" Z: 0 = none\n"); + printf(" Example Input:\n"); + printf(" 100000 32 32 100 100 100 8 1 1 100\n"); + Kokkos::finalize(); + return 0; + } + + int team_range = atoi(argv[1]); + int thread_range = atoi(argv[2]); + int vector_range = atoi(argv[3]); + + int outer_repeat = atoi(argv[4]); + int thread_repeat = atoi(argv[5]); + int vector_repeat = atoi(argv[6]); + + int team_size = atoi(argv[7]); + int vector_size = atoi(argv[8]); + int schedule = atoi(argv[9]); + int test_type = atoi(argv[10]); + + int disable_verbose_output = 0; + if ( argc > 11 ) { + disable_verbose_output = atoi(argv[11]); + } + + if ( schedule != 1 && schedule != 2 ) { + printf("schedule: %d\n", schedule); + printf("Options for schedule are: 1 == Static 2 == Dynamic\n"); + Kokkos::finalize(); + return -1; + } + + if ( test_type != 100 && test_type != 110 && test_type != 111 && test_type != 112 && test_type != 120 && test_type != 121 && test_type != 122 + && test_type != 200 && test_type != 210 && test_type != 211 && test_type != 212 && test_type != 220 && test_type != 221 && test_type != 222 + && test_type != 300 && test_type != 400 && test_type != 500 + ) + { + printf("Incorrect test_type option\n"); + Kokkos::finalize(); + return -2; + } + + double result = 0.0; + + Kokkos::parallel_reduce( "parallel_reduce warmup", Kokkos::TeamPolicy<>(10,1), + KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type team, double& lval) { + lval += 1; + }, result); + + typedef Kokkos::View view_type_1d; + typedef Kokkos::View view_type_2d; + typedef Kokkos::View view_type_3d; + + // Allocate view without initializing + // Call a 'warmup' test with 1 repeat - this will initialize the corresponding view appropriately for test and should obey first-touch etc + // Second call to test is the one we actually care about and time + view_type_1d v_1( Kokkos::ViewAllocateWithoutInitializing("v_1"), team_range*team_size); + view_type_2d v_2( Kokkos::ViewAllocateWithoutInitializing("v_2"), team_range*team_size, thread_range); + view_type_3d v_3( Kokkos::ViewAllocateWithoutInitializing("v_3"), team_range*team_size, thread_range, vector_range); + + double result_computed = 0.0; + double result_expect = 0.0; + double time = 0.0; + + if(schedule==1) { + if ( test_type != 500 ) { + // warmup - no repeat of loops + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + else { + // parallel_scan: initialize 1d view for parallel_scan + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,100,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + } + if(schedule==2) { + if ( test_type != 500 ) { + // warmup - no repeat of loops + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + else { + // parallel_scan: initialize 1d view for parallel_scan + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,100,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + } + + if ( disable_verbose_output == 0 ) { + printf("%7i %4i %2i %9i %4i %4i %4i %2i %1i %3i %e %e %lf\n",team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,schedule,test_type,result_computed,result_expect,time); + } + else { + printf("%lf\n",time); + } + + Kokkos::finalize(); + + return 0; +} diff --git a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp new file mode 100644 index 0000000000..11576413e2 --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp @@ -0,0 +1,355 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +template < class ViewType > +struct ParallelScanFunctor { + using value_type = double; + ViewType v; + + ParallelScanFunctor( const ViewType & v_ ) + : v(v_) + {} + + KOKKOS_INLINE_FUNCTION + void operator()( const int idx, value_type& val, const bool& final ) const + { + // inclusive scan + val += v(idx); + if ( final ) { + v(idx) = val; + } + } +}; + +template +void test_policy(int team_range, int thread_range, int vector_range, + int outer_repeat, int thread_repeat, int inner_repeat, + int team_size, int vector_size, int test_type, + ViewType1 &v1, ViewType2 &v2, ViewType3 &v3, + double &result, double &result_expect, double &time) { + + typedef Kokkos::TeamPolicy t_policy; + typedef typename t_policy::member_type t_team; + Kokkos::Timer timer; + + for(int orep = 0; orep(v1) +#if 0 + // This does not compile with pre Cuda 8.0 - see Github Issue #913 for explanation + KOKKOS_LAMBDA (const int idx, double& val, const bool& final) { + // inclusive scan + val += v1(idx); + if ( final ) { + v1(idx) = val; + } + } +#endif + ); + // result = v1( team_size*team_range - 1 ); // won't work with Cuda - need to copy result back to host to print + // result_expect = 0.5*(team_size*team_range)*(team_size*team_range-1); + } + + } // end outer for loop + + time = timer.seconds(); +} //end test_policy diff --git a/lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh b/lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh new file mode 100755 index 0000000000..e621fffbd4 --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh @@ -0,0 +1,53 @@ +#!/bin/bash + +# Script to check policy_perf_test code works with each possible combo of options + +echo "Performance test results for parallel_reduce code computing sum of sequence [0,N) with various (nested) policies" + +EXECUTABLE=policy_performance + +TEAMRANGE=1000 +THREADRANGE=4 +VECTORRANGE=32 +TEAMSIZE=4 +VECTORSIZE=1 +OREPEAT=1 +MREPEAT=1 +IREPEAT=1 +SCHEDULE=1 + +SUFFIX=host +if [ -e $EXECUTABLE.$SUFFIX ] +then +SCHEDULE=1 +echo "Host tests Static schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done + +SCHEDULE=2 +echo "Host tests Dynamic schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done +fi + +SUFFIX=cuda +if [ -e $EXECUTABLE.$SUFFIX ] +then +SCHEDULE=1 +echo "Cuda tests Static schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done + +SCHEDULE=2 +echo "Cuda tests Dynamic schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done +fi diff --git a/lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh b/lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh new file mode 100755 index 0000000000..f4bfb87f8f --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh @@ -0,0 +1,126 @@ +#!/bin/bash + +# Sample script for benchmarking policy performance + +# Suggested enviroment variables to export prior to executing script: +# KNL: +# OMP_NUM_THREADS=256 KMP_AFFINITY=compact +# Power: +# OMP_NUM_THREADS=64 OMP_PROC_BIND=true + +# Constants and Variables: +# Vary: TEAMSIZE, and THREADRANGE +# for TEAMSIZE in {1,2,4,5,8}; do +# for THREADRANGE in {32,41,1000}; do +# Fixed: TEAMRANGE, VECTORRANGE, VECTORSIZE +# System specific: Adjust REPEAT values to architecture tests are run on + +# Tests +# Static SCHEDULE = 1 +# Tier 1: parallel_for + RangePolicy 300 +# Tier 2: parallel_reduce, parallel_scan + RangePolicy 400 500 +# Tier 3: 'outer' parallel_for with TeamPolicy (nested parallelism) 1XY +# Tier 4: 'outer' parallel_reduce with TeamPolicy (nested parallelism) 2XY +# Dynamic SCHEDULE = 2 +# Tier 5: parallel_for + RangePolicy 300 +# Tier 6: parallel_reduce, parallel_scan + RangePolicy 400 500 +# Tier 7: 'outer' parallel_for with TeamPolicy (nested parallelism) 1XY +# Tier 8: 'outer' parallel_reduce with TeamPolicy (nested parallelism) 2XY + +# Results grouped by: +# 0) SCHEDULE 1) CODE (test) 2) TEAMRANGE 3) TEAMSIZE 4) THREADRANGE + +EXECUTABLE=policy_performance + +# Default defined values +TEAMRANGE=1000 +THREADRANGE=1 +VECTORRANGE=32 +TEAMSIZE=1 +VECTORSIZE=1 +OREPEAT=1 +MREPEAT=1 +IREPEAT=1 +SCHEDULE=1 + +# Host tests +SUFFIX=host +if [ -e $EXECUTABLE.$SUFFIX ]; then +echo "Host" + +for SCHEDULE in {1,2}; do + +# Tier 1 and 2, 5 and 6 +for CODE in {300,400,500}; do + for TEAMSIZE in {1,2,4,5,8}; do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done +done + +# Tier 3, 7 +for CODE in {100,110,111,112,120,121,122}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +# Tier 4, 8 +for CODE in {200,210,211,212,220,221,222}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +done # end SCHEDULE + +fi # end host + + +# Cuda tests +SUFFIX=cuda +# TEAMRANGE=10000, TEAMSIZE=8 too large +# TEAMRANGE=10000, TEAMSIZE=8, THREADRANGE=1000 too large +if [ -e $EXECUTABLE.$SUFFIX ]; then +echo "Cuda" + +for SCHEDULE in {1,2}; do + +# Reset defaults +TEAMRANGE=1000 +THREADRANGE=1 +VECTORRANGE=32 +TEAMSIZE=1 +VECTORSIZE=1 + +# Tier 1 and 2, 5 and 6 +for CODE in {300,400,500}; do + for TEAMSIZE in {1,2,4,5,8}; do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done +done + +# Tier 3, 7 +for CODE in {100,110,111,112,120,121,122}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +# Tier 4, 8 +for CODE in {200,210,211,212,220,221,222}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +done # end SCHEDULE + +fi #end cuda diff --git a/lib/kokkos/bin/hpcbind b/lib/kokkos/bin/hpcbind new file mode 100755 index 0000000000..92f9f81ac9 --- /dev/null +++ b/lib/kokkos/bin/hpcbind @@ -0,0 +1,614 @@ +#!/usr/bin/env bash + +################################################################################ +# Check if hwloc commands exist +################################################################################ +declare -i HPCBIND_HAS_HWLOC=1 +type hwloc-bind >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-distrib >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-ls >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-calc >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-ps >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +if [[ ${HPCBIND_HAS_HWLOC} -eq 0 ]]; then + echo "hwloc not found, no process binding will occur" +fi + +# Get parent cpuset +HPCBIND_HWLOC_PARENT_CPUSET="" +if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then + HPCBIND_HWLOC_VERSION="$(hwloc-ls --version | cut -d ' ' -f 2)" + MY_PID="$BASHPID" + HPCBIND_HWLOC_PARENT_CPUSET="$(hwloc-ps -a --cpuset | grep ${MY_PID} | cut -f 2)" +fi + +################################################################################ +# Check if nvidia-smi exist +################################################################################ +declare -i HPCBIND_HAS_NVIDIA=0 +type nvidia-smi >/dev/null 2>&1 +HPCBIND_HAS_NVIDIA=$((!$?)) + + +################################################################################ +# Get visible gpu +################################################################################ +declare -i NUM_GPUS=0 +HPCBIND_VISIBLE_GPUS="" +if [[ ${HPCBIND_HAS_NVIDIA} -eq 1 ]]; then + NUM_GPUS=$(nvidia-smi -L | wc -l); + HPCBIND_HAS_NVIDIA=$((!$?)) + if [[ ${HPCBIND_HAS_NVIDIA} -eq 1 ]]; then + GPU_LIST="$( seq 0 $((NUM_GPUS-1)) )" + HPCBIND_VISIBLE_GPUS=${CUDA_VISIBLE_DEVICES:-${GPU_LIST}} + fi +fi + +declare -i HPCBIND_ENABLE_GPU_MAPPING=$((NUM_GPUS > 0)) + + +################################################################################ +# Get queue id +# supports sbatch, bsub, aprun +################################################################################ +HPCBIND_QUEUE_NAME="" +declare -i HPCBIND_QUEUE_RANK=0 +declare -i HPCBIND_QUEUE_SIZE=0 +declare -i HPCBIND_QUEUE_MAPPING=0 + +if [[ ! -z "${PMI_RANK}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="mpich" + HPCBIND_QUEUE_RANK=${PMI_RANK} + HPCBIND_QUEUE_SIZE=${PMI_SIZE} +elif [[ ! -z "${OMPI_COMM_WORLD_RANK}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="openmpi" + HPCBIND_QUEUE_RANK=${OMPI_COMM_WORLD_RANK} + HPCBIND_QUEUE_SIZE=${OMPI_COMM_WORLD_SIZE} +elif [[ ! -z "${MV2_COMM_WORLD_RANK}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="mvapich2" + HPCBIND_QUEUE_RANK=${MV2_COMM_WORLD_RANK} + HPCBIND_QUEUE_SIZE=${MV2_COMM_WORLD_SIZE} +elif [[ ! -z "${SLURM_LOCAL_ID}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="slurm" + HPCBIND_QUEUE_RANK=${SLURM_PROCID} + HPCBIND_QUEUE_SIZE=${SLURM_NPROCS} +elif [[ ! -z "${ALPS_APP_PE}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="aprun" + HPCBIND_QUEUE_RANK=${ALPS_APP_PE} +elif [[ ! -z "${LBS_JOBINDEX}" ]]; then + HPCBIND_QUEUE_MAPPING=1 + HPCBIND_QUEUE_NAME="bsub" + HPCBIND_QUEUE_RANK=${LBS_JOBINDEX} +fi + +################################################################################ +# Show help +################################################################################ +function show_help { + local cmd=$(basename "$0") + echo "Usage: ${cmd} -- command ..." + echo " Set the process mask, OMP environment variables and CUDA environment" + echo " variables to sane values if possible. Uses hwloc and nvidia-smi if" + echo " available. Will preserve the current process binding, so it is safe" + echo " to use with a queuing system or mpiexec." + echo "" + echo "Options:" + echo " --no-hwloc-bind Disable binding" + echo " --proc-bind= Set the initial process mask for the script" + echo " LOC can be any valid location argument for" + echo " hwloc-calc Default: all" + echo " --whole-system ${cmd} will ignore the its parent process binding" + echo " --distribute=N Distribute the current cpuset into N partitions" + echo " --distribute-partition=I" + echo " Use the i'th partition (zero based)" + echo " --visible-gpus= Comma separated list of gpu ids" + echo " Default: CUDA_VISIBLE_DEVICES or all gpus in" + echo " sequential order" + echo " --ignore-queue Ignore queue job id when choosing visible GPU and partition" + echo " --no-gpu-mapping Do not set CUDA_VISIBLE_DEVICES" + echo " --openmp=M.m Set env variables for the given OpenMP version" + echo " Default: 4.0" + echo " --openmp-ratio=N/D Ratio of the cpuset to use for OpenMP" + echo " Default: 1" + echo " --openmp-places= Op=threads|cores|sockets. Default: threads" + echo " --no-openmp-proc-bind Set OMP_PROC_BIND to false and unset OMP_PLACES" + echo " --force-openmp-num-threads=N" + echo " Override logic for selecting OMP_NUM_THREADS" + echo " --force-openmp-proc-bind=" + echo " Override logic for selecting OMP_PROC_BIND" + echo " --no-openmp-nested Set OMP_NESTED to false" + echo " --output-prefix=

    Save the output to files of the form" + echo " P.hpcbind.N, P.stdout.N and P.stderr.N where P is " + echo " the prefix and N is the rank (no spaces)" + echo " --output-mode= How console output should be handled." + echo " Options are all, rank0, and none. Default: rank0" + echo " --lstopo Show bindings in lstopo" + echo " -v|--verbose Print bindings and relevant environment variables" + echo " -h|--help Show this message" + echo "" + echo "Sample Usage:" + echo "" + echo " Split the current process cpuset into 4 and use the 3rd partition" + echo " ${cmd} --distribute=4 --distribute-partition=2 -v -- command ..." + echo "" + echo " Launch 16 jobs over 4 nodes with 4 jobs per node using only the even pus" + echo " and save the output to rank specific files" + echo " mpiexec -N 16 -npernode 4 ${cmd} --whole-system --proc-bind=pu:even \\" + echo " --distribute=4 -v --output-prefix=output -- command ..." + echo "" + echo " Bind the process to all even cores" + echo " ${cmd} --proc-bind=core:even -v -- command ..." + echo "" + echo " Bind the the even cores of socket 0 and the odd cores of socket 1" + echo " ${cmd} --proc-bind='socket:0.core:even socket:1.core:odd' -v -- command ..." + echo "" + echo " Skip GPU 0 when mapping visible devices" + echo " ${cmd} --distribute=4 --distribute-partition=0 --visible-gpus=1,2 -v -- command ..." + echo "" + echo " Display the current bindings" + echo " ${cmd} --proc-bind=numa:0 -- command" + echo "" + echo " Display the current bindings using lstopo" + echo " ${cmd} --proc-bind=numa:0.core:odd --lstopo" + echo "" +} + + +################################################################################ +# Parse command line arguments +################################################################################ +# Show help if no command line arguments given +if [[ "$#" -eq 0 ]]; then + show_help + exit 0 +fi + +declare -a UNKNOWN_ARGS=() +declare -i HPCBIND_ENABLE_HWLOC_BIND=${HPCBIND_HAS_HWLOC} +declare -i HPCBIND_DISTRIBUTE=1 +declare -i HPCBIND_PARTITION=-1 +HPCBIND_PROC_BIND="all" +HPCBIND_OPENMP_VERSION=4.0 +declare -i HPCBIND_OPENMP_RATIO_NUMERATOR=1 +declare -i HPCBIND_OPENMP_RATIO_DENOMINATOR=1 +HPCBIND_OPENMP_PLACES=${OMP_PLACES:-threads} +declare -i HPCBIND_OPENMP_PROC_BIND=1 +HPCBIND_OPENMP_FORCE_NUM_THREADS="" +HPCBIND_OPENMP_FORCE_PROC_BIND="" +declare -i HPCBIND_OPENMP_NESTED=1 +declare -i HPCBIND_VERBOSE=0 + +declare -i HPCBIND_LSTOPO=0 + +HPCBIND_OUTPUT_PREFIX="" +HPCBIND_OUTPUT_MODE="rank0" + +declare -i HPCBIND_HAS_COMMAND=0 + +for i in "$@"; do + case "$i" in + # number of partitions to create + --no-hwloc-bind) + HPCBIND_ENABLE_HWLOC_BIND=0 + shift + ;; + --proc-bind=*) + HPCBIND_PROC_BIND="${i#*=}" + shift + ;; + --whole-system) + HPCBIND_HWLOC_PARENT_CPUSET="" + shift + ;; + --distribute=*) + HPCBIND_DISTRIBUTE="${i#*=}" + if [[ ${HPCBIND_DISTRIBUTE} -le 0 ]]; then + HPCBIND_DISTRIBUTE=1 + fi + shift + ;; + # which partition to use + --distribute-partition=*) + HPCBIND_PARTITION="${i#*=}" + shift + ;; + --visible-gpus=*) + HPCBIND_VISIBLE_GPUS=$(echo "${i#*=}" | tr ',' ' ') + shift + ;; + --ignore-queue) + HPCBIND_QUEUE_MAPPING=0 + shift + ;; + --no-gpu-mapping) + HPCBIND_ENABLE_GPU_MAPPING=0 + shift + ;; + --openmp=*) + HPCBIND_OPENMP_VERSION="${i#*=}" + shift + ;; + --openmp-ratio=*) + IFS=/ read HPCBIND_OPENMP_RATIO_NUMERATOR HPCBIND_OPENMP_RATIO_DENOMINATOR <<< "${i#*=}" + if [[ ${HPCBIND_OPENMP_RATIO_NUMERATOR} -le 0 ]]; then + HPCBIND_OPENMP_RATIO_NUMERATOR=1 + fi + if [[ ${HPCBIND_OPENMP_RATIO_DENOMINATOR} -le 0 ]]; then + HPCBIND_OPENMP_RATIO_DENOMINATOR=1 + fi + if [[ ${HPCBIND_OPENMP_RATIO_NUMERATOR} -gt ${HPCBIND_OPENMP_RATIO_DENOMINATOR} ]]; then + HPCBIND_OPENMP_RATIO_NUMERATOR=1 + HPCBIND_OPENMP_RATIO_DENOMINATOR=1 + fi + shift + ;; + --openmp-places=*) + HPCBIND_OPENMP_PLACES="${i#*=}" + shift + ;; + --no-openmp-proc-bind) + HPCBIND_OPENMP_PROC_BIND=0 + shift + ;; + --force-openmp-proc-bind=*) + HPCBIND_OPENMP_FORCE_PROC_BIND="${i#*=}" + shift + ;; + --force-openmp-num-threads=*) + HPCBIND_OPENMP_FORCE_NUM_THREADS="${i#*=}" + shift + ;; + --no-openmp-nested) + HPCBIND_OPENMP_NESTED=0 + shift + ;; + --output-prefix=*) + HPCBIND_OUTPUT_PREFIX="${i#*=}" + shift + ;; + --output-mode=*) + HPCBIND_OUTPUT_MODE="${i#*=}" + #convert to lower case + HPCBIND_OUTPUT_MODE="${HPCBIND_OUTPUT_MODE,,}" + shift + ;; + --lstopo) + HPCBIND_VERBOSE=1 + HPCBIND_LSTOPO=1 + shift + ;; + -v|--verbose) + HPCBIND_VERBOSE=1 + shift + ;; + -h|--help) + show_help + exit 0 + ;; + # ignore remaining arguments + --) + HPCBIND_HAS_COMMAND=1 + shift + break + ;; + # unknown option + *) + UNKNOWN_ARGS+=("$i") + shift + ;; + esac +done + +################################################################################ +# Check output mode +################################################################################ +declare -i HPCBIND_TEE=0 + +if [[ "${HPCBIND_OUTPUT_MODE}" == "none" ]]; then + HPCBIND_TEE=0 +elif [[ "${HPCBIND_OUTPUT_MODE}" == "all" ]]; then + HPCBIND_TEE=1 +elif [[ ${HPCBIND_QUEUE_RANK} -eq 0 ]]; then + #default to rank0 printing to screen + HPCBIND_TEE=1 +fi + + +if [[ "${HPCBIND_OUTPUT_PREFIX}" == "" ]]; then + HPCBIND_LOG=/dev/null + HPCBIND_ERR=/dev/null + HPCBIND_OUT=/dev/null +else + if [[ ${HPCBIND_QUEUE_SIZE} -gt 0 ]]; then + HPCBIND_STR_QUEUE_SIZE="${HPCBIND_QUEUE_SIZE}" + HPCBIND_STR_QUEUE_RANK=$(printf %0*d ${#HPCBIND_STR_QUEUE_SIZE} ${HPCBIND_QUEUE_RANK}) + + HPCBIND_LOG="${HPCBIND_OUTPUT_PREFIX}.hpcbind.${HPCBIND_STR_QUEUE_RANK}" + HPCBIND_ERR="${HPCBIND_OUTPUT_PREFIX}.stderr.${HPCBIND_STR_QUEUE_RANK}" + HPCBIND_OUT="${HPCBIND_OUTPUT_PREFIX}.stdout.${HPCBIND_STR_QUEUE_RANK}" + else + HPCBIND_LOG="${HPCBIND_OUTPUT_PREFIX}.hpcbind.${HPCBIND_QUEUE_RANK}" + HPCBIND_ERR="${HPCBIND_OUTPUT_PREFIX}.stderr.${HPCBIND_QUEUE_RANK}" + HPCBIND_OUT="${HPCBIND_OUTPUT_PREFIX}.stdout.${HPCBIND_QUEUE_RANK}" + fi + > ${HPCBIND_LOG} +fi + + +################################################################################ +# Check unknown arguments +################################################################################ +if [[ ${#UNKNOWN_ARGS[*]} > 0 ]]; then + echo "HPCBIND Uknown options: ${UNKNOWN_ARGS[*]}" > >(tee -a ${HPCBIND_LOG}) + exit 1 +fi + +################################################################################ +# Check that visible gpus are valid +################################################################################ +HPCBIND_VISIBLE_GPUS=(${HPCBIND_VISIBLE_GPUS}) +if [[ ${HPCBIND_ENABLE_GPU_MAPPING} -eq 1 ]]; then + for ((i=0; i < ${#HPCBIND_VISIBLE_GPUS[*]}; i++)); do + if [[ ${HPCBIND_VISIBLE_GPUS[$i]} -ge ${NUM_GPUS} || + ${HPCBIND_VISIBLE_GPUS[$i]} -lt 0 ]]; then + echo "HPCBIND Invaild GPU ID ${HPCBIND_VISIBLE_GPUS[$i]} (setting to 0)" > >(tee -a ${HPCBIND_LOG}) + HPCBIND_VISIBLE_GPUS[$i]=0; + fi + done + NUM_GPUS=${#HPCBIND_VISIBLE_GPUS[@]} +fi + + +################################################################################ +#choose the correct partition +################################################################################ +if [[ ${HPCBIND_PARTITION} -lt 0 && ${HPCBIND_QUEUE_MAPPING} -eq 1 ]]; then + HPCBIND_PARTITION=${HPCBIND_QUEUE_RANK} +elif [[ ${HPCBIND_PARTITION} -lt 0 ]]; then + HPCBIND_PARTITION=0 +fi + +if [[ ${HPCBIND_PARTITION} -ge ${HPCBIND_DISTRIBUTE} ]]; then + HPCBIND_PARTITION=$((HPCBIND_PARTITION % HPCBIND_DISTRIBUTE)) +fi + +################################################################################ +# Find cpuset and num threads +################################################################################ +HPCBIND_HWLOC_CPUSET="" +declare -i HPCBIND_NUM_PUS=0 + +if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 ]]; then + if [[ "${HPCBIND_HWLOC_PARENT_CPUSET}" == "" ]]; then + BINDING=$(hwloc-calc ${HPCBIND_PROC_BIND[*]}) + else + BINDING=$(hwloc-calc --restrict ${HPCBIND_HWLOC_PARENT_CPUSET} ${HPCBIND_PROC_BIND[*]}) + fi + + if [[ ${HPCBIND_DISTRIBUTE} -gt 1 ]]; then + CPUSETS=($(hwloc-distrib --restrict ${BINDING} --at core ${HPCBIND_DISTRIBUTE})) + HPCBIND_HWLOC_CPUSET="${CPUSETS[${HPCBIND_PARTITION}]}" + else + HPCBIND_HWLOC_CPUSET="${BINDING}" + fi + HPCBIND_NUM_PUS=$(hwloc-calc -q -N pu ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_PUS=1 + fi + HPCBIND_NUM_CORES=$(hwloc-calc -q -N core ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_CORES=1 + fi + HPCBIND_NUM_NUMAS=$(hwloc-calc -q -N numa ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_NUMAS=1 + fi + HPCBIND_NUM_SOCKETS=$(hwloc-calc -q -N socket ${HPCBIND_HWLOC_CPUSET} ) + if [ $? -ne 0 ]; then + HPCBIND_NUM_SOCKETS=1 + fi +else + HPCBIND_NUM_PUS=$(cat /proc/cpuinfo | grep -c processor) + HPCBIND_NUM_CORES=${HPCBIND_NUM_PUS} + HPCBIND_NUM_NUMAS=1 + HPCBIND_NUM_SOCKETS=1 +fi + + +if [[ ${HPCBIND_OPENMP_FORCE_NUM_THREADS} != "" ]]; then + HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_OPENMP_FORCE_NUM_THREADS} +else + declare -i HPCBIND_OPENMP_NUM_THREADS=$((HPCBIND_NUM_PUS * HPCBIND_OPENMP_RATIO_NUMERATOR / HPCBIND_OPENMP_RATIO_DENOMINATOR)) + + if [[ ${HPCBIND_OPENMP_NUM_THREADS} -lt 1 ]]; then + HPCBIND_OPENMP_NUM_THREADS=1 + elif [[ ${HPCBIND_OPENMP_NUM_THREADS} -gt ${HPCBIND_NUM_PUS} ]]; then + HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_NUM_PUS} + fi +fi + +################################################################################ +# Set OpenMP environment variables +################################################################################ + +# set OMP_NUM_THREADS +if [[ ${HPCBIND_OPENMP_NESTED} -eq 1 ]]; then + export OMP_NUM_THREADS="${HPCBIND_OPENMP_NUM_THREADS},1" +else + export OMP_NUM_THREADS=${HPCBIND_OPENMP_NUM_THREADS} +fi + +# set OMP_PROC_BIND and OMP_PLACES +if [[ ${HPCBIND_OPENMP_PROC_BIND} -eq 1 ]]; then + if [[ "${HPCBIND_OPENMP_FORCE_PROC_BIND}" == "" ]]; then + #default proc bind logic + if [[ "${HPCBIND_OPENMP_VERSION}" == "4.0" || "${HPCBIND_OPENMP_VERSION}" > "4.0" ]]; then + export OMP_PLACES="${HPCBIND_OPENMP_PLACES}" + if [[ ${HPCBIND_OPENMP_NESTED} -eq 1 ]]; then + export OMP_PROC_BIND="spread,spread" + else + export OMP_PROC_BIND="spread" + fi + else + export OMP_PROC_BIND="true" + unset OMP_PLACES + fi + else + #force proc bind + export OMP_PLACES="${HPCBIND_OPENMP_PLACES}" + export OMP_PROC_BIND="${HPCBIND_OPENMP_FORCE_PROC_BIND}" + fi +else + # no openmp proc bind + unset OMP_PLACES + unset OMP_PROC_BIND +fi + +# set up hot teams (intel specific) +if [[ ${HPCBIND_OPENMP_NESTED} -eq 1 ]]; then + export OMP_NESTED="true" + export OMP_MAX_ACTIVE_LEVELS=2 + export KMP_HOT_TEAMS=1 + export KMP_HOT_TEAMS_MAX_LEVEL=2 +else + export OMP_NESTED="false" +fi + +# set OMP_NESTED + +################################################################################ +# Set CUDA environment variables +################################################################################ + +if [[ ${HPCBIND_ENABLE_GPU_MAPPING} -eq 1 ]]; then + if [[ ${HPCBIND_QUEUE_MAPPING} -eq 0 ]]; then + declare -i GPU_ID=$((HPCBIND_PARTITION % NUM_GPUS)) + export CUDA_VISIBLE_DEVICES="${HPCBIND_VISIBLE_GPUS[${GPU_ID}]}" + else + declare -i MY_TASK_ID=$((HPCBIND_QUEUE_RANK * HPCBIND_DISTRIBUTE + HPCBIND_PARTITION)) + declare -i GPU_ID=$((MY_TASK_ID % NUM_GPUS)) + export CUDA_VISIBLE_DEVICES="${HPCBIND_VISIBLE_GPUS[${GPU_ID}]}" + fi +fi + +################################################################################ +# Set hpcbind environment variables +################################################################################ +export HPCBIND_HWLOC_VERSION=${HPCBIND_HWLOC_VERSION} +export HPCBIND_HAS_HWLOC=${HPCBIND_HAS_HWLOC} +export HPCBIND_HAS_NVIDIA=${HPCBIND_HAS_NVIDIA} +export HPCBIND_NUM_PUS=${HPCBIND_NUM_PUS} +export HPCBIND_NUM_CORES=${HPCBIND_NUM_CORES} +export HPCBIND_NUM_NUMAS=${HPCBIND_NUM_NUMAS} +export HPCBIND_NUM_SOCKETS=${HPCBIND_NUM_SOCKETS} +export HPCBIND_HWLOC_CPUSET="${HPCBIND_HWLOC_CPUSET}" +export HPCBIND_HWLOC_DISTRIBUTE=${HPCBIND_DISTRIBUTE} +export HPCBIND_HWLOC_DISTRIBUTE_PARTITION=${HPCBIND_PARTITION} +export HPCBIND_OPENMP_RATIO="${HPCBIND_OPENMP_RATIO_NUMERATOR}/${HPCBIND_OPENMP_RATIO_DENOMINATOR}" +if [[ "${HPCBIND_HWLOC_PARENT_CPUSET}" == "" ]]; then + export HPCBIND_HWLOC_PARENT_CPUSET="all" +else + export HPCBIND_HWLOC_PARENT_CPUSET="${HPCBIND_HWLOC_PARENT_CPUSET}" +fi +export HPCBIND_HWLOC_PROC_BIND="${HPCBIND_PROC_BIND}" +export HPCBIND_NVIDIA_ENABLE_GPU_MAPPING=${HPCBIND_ENABLE_GPU_MAPPING} +export HPCBIND_NVIDIA_VISIBLE_GPUS=$(echo "${HPCBIND_VISIBLE_GPUS[*]}" | tr ' ' ',') +export HPCBIND_OPENMP_VERSION="${HPCBIND_OPENMP_VERSION}" +if [[ "${HPCBIND_QUEUE_NAME}" != "" ]]; then + export HPCBIND_QUEUE_RANK=${HPCBIND_QUEUE_RANK} + export HPCBIND_QUEUE_SIZE=${HPCBIND_QUEUE_SIZE} + export HPCBIND_QUEUE_NAME="${HPCBIND_QUEUE_NAME}" + export HPCBIND_QUEUE_MAPPING=${HPCBIND_QUEUE_MAPPING} +fi + + +################################################################################ +# Print verbose +################################################################################ + +TMP_ENV=$(env | sort) +if [[ ${HPCBIND_TEE} -eq 0 || ${HPCBIND_VERBOSE} -eq 0 ]]; then + echo "[HOST]" >> ${HPCBIND_LOG} + hostname -s >> ${HPCBIND_LOG} + echo "[HPCBIND]" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^HPCBIND_" >> ${HPCBIND_LOG} + echo "[CUDA]" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^CUDA_" >> ${HPCBIND_LOG} + echo "[OPENMP]" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^OMP_" >> ${HPCBIND_LOG} + echo "[GOMP] (gcc, g++, and gfortran)" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^GOMP_" >> ${HPCBIND_LOG} + echo "[KMP] (icc, icpc, and ifort)" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^KMP_" >> ${HPCBIND_LOG} + echo "[XLSMPOPTS] (xlc, xlc++, and xlf)" >> ${HPCBIND_LOG} + echo "${TMP_ENV}" | grep -E "^XLSMPOPTS" >> ${HPCBIND_LOG} + + if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then + echo "[BINDINGS]" >> ${HPCBIND_LOG} + hwloc-ls --restrict "${HPCBIND_HWLOC_CPUSET}" >> ${HPCBIND_LOG} + else + echo "Unable to show bindings, hwloc not available." >> ${HPCBIND_LOG} + fi +else + echo "[HOST]" > >(tee -a ${HPCBIND_LOG}) + hostname -s > >(tee -a ${HPCBIND_LOG}) + echo "[HPCBIND]" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^HPCBIND_" > >(tee -a ${HPCBIND_LOG}) + echo "[CUDA]" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^CUDA_" > >(tee -a ${HPCBIND_LOG}) + echo "[OPENMP]" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^OMP_" > >(tee -a ${HPCBIND_LOG}) + echo "[GOMP] (gcc, g++, and gfortran)" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^GOMP_" > >(tee -a ${HPCBIND_LOG}) + echo "[KMP] (icc, icpc, and ifort)" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^KMP_" > >(tee -a ${HPCBIND_LOG}) + echo "[XLSMPOPTS] (xlc, xlc++, and xlf)" > >(tee -a ${HPCBIND_LOG}) + echo "${TMP_ENV}" | grep -E "^XLSMPOPTS" > >(tee -a ${HPCBIND_LOG}) + + if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then + echo "[BINDINGS]" > >(tee -a ${HPCBIND_LOG}) + hwloc-ls --restrict "${HPCBIND_HWLOC_CPUSET}" --no-io --no-bridges > >(tee -a ${HPCBIND_LOG}) + else + echo "Unable to show bindings, hwloc not available." > >(tee -a ${HPCBIND_LOG}) + fi +fi + +################################################################################ +# Run command +################################################################################ + +# must be the last executed command so that the return value is correct +if [[ ${HPCBIND_LSTOPO} -eq 1 && ${HPCBIND_HAS_HWLOC} -eq 1 && ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 && ! -z ${DISPLAY} ]]; then + hwloc-bind "${HPCBIND_HWLOC_CPUSET}" -- lstopo --pid 0 +elif [[ ${HPCBIND_HAS_COMMAND} -eq 1 ]]; then + # clear output files + > ${HPCBIND_ERR} + > ${HPCBIND_OUT} + if [[ ${HPCBIND_TEE} -eq 0 ]]; then + if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 ]]; then + hwloc-bind "${HPCBIND_HWLOC_CPUSET}" -- $@ > ${HPCBIND_OUT} 2> ${HPCBIND_ERR} + else + eval $@ > ${HPCBIND_OUT} 2> ${HPCBIND_ERR} + fi + else + if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 ]]; then + hwloc-bind "${HPCBIND_HWLOC_CPUSET}" -- $@ > >(tee ${HPCBIND_OUT}) 2> >(tee ${HPCBIND_ERR} >&2) + else + eval $@ > >(tee ${HPCBIND_OUT}) 2> >(tee ${HPCBIND_ERR} >&2) + fi + fi +fi diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index 09fa5d500a..d339da4fcd 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -39,6 +39,12 @@ cuda_args="" # Arguments for both NVCC and Host compiler shared_args="" +# Argument -c +compile_arg="" + +# Argument -o +output_arg="" + # Linker arguments xlinker_args="" @@ -66,6 +72,7 @@ dry_run=0 # Skip NVCC compilation and use host compiler directly host_only=0 +host_only_args="" # Enable workaround for CUDA 6.5 for pragma ident replace_pragma_ident=0 @@ -78,6 +85,14 @@ temp_dir=${TMPDIR:-/tmp} # Check if we have an optimization argument already optimization_applied=0 +# Check if we have -std=c++X or --std=c++X already +stdcxx_applied=0 + +# Run nvcc a second time to generate dependencies if needed +depfile_separate=0 +depfile_output_arg="" +depfile_target_arg="" + #echo "Arguments: $# $@" while [ $# -gt 0 ] @@ -109,12 +124,31 @@ do fi ;; #Handle shared args (valid for both nvcc and the host compiler) - -D*|-c|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared) + -D*|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared) shared_args="$shared_args $1" ;; - #Handle shared args that have an argument - -o|-MT) - shared_args="$shared_args $1 $2" + #Handle compilation argument + -c) + compile_arg="$1" + ;; + #Handle output argument + -o) + output_arg="$output_arg $1 $2" + shift + ;; + # Handle depfile arguments. We map them to a separate call to nvcc. + -MD|-MMD) + depfile_separate=1 + host_only_args="$host_only_args $1" + ;; + -MF) + depfile_output_arg="-o $2" + host_only_args="$host_only_args $1 $2" + shift + ;; + -MT) + depfile_target_arg="$1 $2" + host_only_args="$host_only_args $1 $2" shift ;; #Handle known nvcc args @@ -130,10 +164,16 @@ do cuda_args="$cuda_args $1 $2" shift ;; - #Handle c++11 setting - --std=c++11|-std=c++11) - shared_args="$shared_args $1" + #Handle c++11 + --std=c++11|-std=c++11|--std=c++14|-std=c++14|--std=c++1z|-std=c++1z) + if [ $stdcxx_applied -eq 1 ]; then + echo "nvcc_wrapper - *warning* you have set multiple optimization flags (-std=c++1* or --std=c++1*), only the first is used because nvcc can only accept a single std setting" + else + shared_args="$shared_args $1" + stdcxx_applied=1 + fi ;; + #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98 -std=c++98|--std=c++98) ;; @@ -233,7 +273,7 @@ if [ $first_xcompiler_arg -eq 0 ]; then fi #Compose host only command -host_command="$host_compiler $shared_args $xcompiler_args $host_linker_args $shared_versioned_libraries_host" +host_command="$host_compiler $shared_args $host_only_args $compile_arg $output_arg $xcompiler_args $host_linker_args $shared_versioned_libraries_host" #nvcc does not accept '#pragma ident SOME_MACRO_STRING' but it does accept '#ident SOME_MACRO_STRING' if [ $replace_pragma_ident -eq 1 ]; then @@ -265,10 +305,21 @@ else host_command="$host_command $object_files" fi +if [ $depfile_separate -eq 1 ]; then + # run nvcc a second time to generate dependencies (without compiling) + nvcc_depfile_command="$nvcc_command -M $depfile_target_arg $depfile_output_arg" +else + nvcc_depfile_command="" +fi + +nvcc_command="$nvcc_command $compile_arg $output_arg" + #Print command for dryrun if [ $dry_run -eq 1 ]; then if [ $host_only -eq 1 ]; then echo $host_command + elif [ -n "$nvcc_depfile_command" ]; then + echo $nvcc_command "&&" $nvcc_depfile_command else echo $nvcc_command fi @@ -278,6 +329,8 @@ fi #Run compilation command if [ $host_only -eq 1 ]; then $host_command +elif [ -n "$nvcc_depfile_command" ]; then + $nvcc_command && $nvcc_depfile_command else $nvcc_command fi diff --git a/lib/kokkos/bin/runtest b/lib/kokkos/bin/runtest new file mode 100755 index 0000000000..92411fe5ba --- /dev/null +++ b/lib/kokkos/bin/runtest @@ -0,0 +1,165 @@ +#!/usr/bin/env bash + +function get_path() { + cd "$(dirname "$0")" + cd .. + echo "$(pwd -P)" +} + +KOKKOS_PATH="$(get_path "$0")" + +function show_help() { + local cmd=$(basename "$0") + echo "Usage: ${cmd} " + echo " Build and run the tests" + echo "" + echo "Options:" + echo " -j=N|--make-j=N Build the tests in parallel" + echo " -c|--clean Clean build and regenerate make files" + echo " --clean-on-pass Clean build when runtest passes" + echo " --output-prefix=

      Prefix of log files  Default: runtest"
+  echo "  --build-only           Only build the tests"
+  echo "  -v|--verbose           Tee STDOUT and STDERR to screen and files"
+  echo "  -h|--help              Show this message"
+  echo ""
+  ${KOKKOS_PATH}/generate_makefile.bash --help
+  return 0
+}
+
+
+declare -a GENERATE_ARGS=()
+declare -i VERBOSE=0
+declare -i CLEAN=0
+declare -i CLEAN_ON_PASS=0
+declare -i BUILD_ONLY=0
+OUTPUT="runtest"
+
+declare -i MAKE_J=${HPCBIND_NUM_PUS:-1}
+
+for i in $@; do
+  case $i in
+    -j=*|--make-j=*)
+      MAKE_J=${i#*=}
+      shift
+      ;;
+    -c|--clean)
+      CLEAN=1
+      shift
+      ;;
+    --clean-on-pass)
+      CLEAN_ON_PASS=1
+      shift
+      ;;
+    --output-prefix=*)
+      OUTPUT=${i#*=}
+      shift
+      ;;
+    --build-only)
+      BUILD_ONLY=1
+      shift
+      ;;
+    -v|--verbose)
+      VERBOSE=1
+      shift
+      ;;
+    -h|--help)
+      show_help
+      exit 0
+      ;;
+    *)
+      GENERATE_ARGS+=("$i")
+      shift
+      ;;
+  esac
+done
+
+if [[ "$(pwd -P)" == ${KOKKOS_PATH} ]]; then
+  echo "Cannot call $0 from root repository path ${KOKKOS_PATH}"
+  exit 1
+fi
+
+# Some makefile dependencies are incorrect, so clean needs to force
+# a new call to generate_makefiles.bash
+if [[ ${CLEAN} -eq 1 ]]; then
+  START=${SECONDS}
+  echo "Cleaning"
+  /bin/rm -rf algorithms containers core example install Makefile >/dev/null 2>&1
+  END=${SECONDS}
+  echo "    $((END-START)) seconds"
+  if [[ ${VERBOSE} -eq 1 ]]; then
+    echo ""
+    echo ""
+  fi
+fi
+
+declare -i START=${SECONDS}
+echo "Generating Makefile"
+echo "    ${KOKKOS_PATH}/generate_makefile.bash --kokkos-path=${KOKKOS_PATH} ${GENERATE_ARGS[@]}"
+
+if [[ ${VERBOSE} -eq 0 ]]; then
+  "${KOKKOS_PATH}"/generate_makefile.bash --kokkos-path="${KOKKOS_PATH}" "${GENERATE_ARGS[@]}" > ${OUTPUT}.out 2> >(tee ${OUTPUT}.err >&2)
+else
+  "${KOKKOS_PATH}"/generate_makefile.bash --kokkos-path="${KOKKOS_PATH}" "${GENERATE_ARGS[@]}" > >(tee ${OUTPUT}.out) 2> >(tee ${OUTPUT}.err >&2)
+fi
+declare -i RESULT=$?
+declare -i END=${SECONDS}
+if [[ ${RESULT} -eq 0 ]]; then
+  echo "    PASS:  $((END-START)) seconds"
+  if [[ ${VERBOSE} -eq 1 ]]; then
+    echo ""
+    echo ""
+  fi
+else
+  cat ${OUTPUT}.out | grep "FAIL"
+  cat ${OUTPUT}.err | grep "FAIL"
+  echo "    FAIL:  $((END-START)) seconds"
+  exit 1
+fi
+
+START=${SECONDS}
+echo "Building"
+if [[ ${VERBOSE} -eq 0 ]]; then
+  make --keep-going -j ${MAKE_J} build-test >> ${OUTPUT}.out 2> >(tee -a ${OUTPUT}.err >&2)
+else
+  make --keep-going -j ${MAKE_J} build-test > >(tee -a ${OUTPUT}.out) 2> >(tee -a ${OUTPUT}.err >&2)
+fi
+RESULT=$?
+END=${SECONDS}
+if [[ ${RESULT} -eq 0 ]]; then
+  echo "    PASS:  $((END-START)) seconds"
+  if [[ ${VERBOSE} -eq 1 ]]; then
+    echo ""
+    echo ""
+  fi
+else
+  cat ${OUTPUT}.out | grep -E "[[:space:]]error:[[:space:]]"
+  cat ${OUTPUT}.err | grep -E "[[:space:]]error:[[:space:]]"
+  echo "    FAIL:  $((END-START)) seconds"
+  exit 1
+fi
+
+if [[ ${BUILD_ONLY} -eq 0 ]]; then
+  START=${SECONDS}
+  echo "Testing"
+  if [[ ${VERBOSE} -eq 0 ]]; then
+    make --keep-going test >> ${OUTPUT}.out 2> >(tee -a ${OUTPUT}.err >&2)
+  else
+    make --keep-going test > >(tee -a ${OUTPUT}.out) 2> >(tee -a ${OUTPUT}.err >&2)
+  fi
+  RESULT=$?
+  END=${SECONDS}
+  if [[ ${RESULT} -eq 0 ]]; then
+    echo "    PASS:  $((END-START)) seconds"
+    if [[ ${CLEAN_ON_PASS} -eq 1 ]]; then
+      make clean
+    fi
+  else
+    cat ${OUTPUT}.out | grep "FAIL"
+    cat ${OUTPUT}.err | grep "FAIL"
+    echo "    FAIL:  $((END-START)) seconds"
+    exit 1
+  fi
+fi
+
+exit ${RESULT}
+
diff --git a/lib/kokkos/cmake/Makefile.generate_cmake_settings b/lib/kokkos/cmake/Makefile.generate_cmake_settings
new file mode 100644
index 0000000000..da076b23db
--- /dev/null
+++ b/lib/kokkos/cmake/Makefile.generate_cmake_settings
@@ -0,0 +1,8 @@
+ifndef KOKKOS_PATH
+  MAKEFILE_PATH := $(abspath $(lastword $(MAKEFILE_LIST)))
+  KOKKOS_PATH = $(subst Makefile,,$(MAKEFILE_PATH))..
+endif
+
+include $(KOKKOS_PATH)/Makefile.kokkos
+include $(KOKKOS_PATH)/core/src/Makefile.generate_header_lists
+include $(KOKKOS_PATH)/core/src/Makefile.generate_build_files
diff --git a/lib/kokkos/cmake/kokkos.cmake b/lib/kokkos/cmake/kokkos.cmake
deleted file mode 100644
index 235b7eaba4..0000000000
--- a/lib/kokkos/cmake/kokkos.cmake
+++ /dev/null
@@ -1,1198 +0,0 @@
-
-
-# Set which Kokkos backend to use.
-set(KOKKOS_ENABLE_CUDA OFF CACHE BOOL "Use Kokkos CUDA backend")
-set(KOKKOS_ENABLE_OPENMP ON CACHE BOOL "Use Kokkos OpenMP backend")
-set(KOKKOS_ENABLE_PTHREAD OFF CACHE BOOL "Use Kokkos Pthreads backend")
-set(KOKKOS_ENABLE_QTHREADS OFF CACHE BOOL "Use Kokkos Qthreads backend")
-set(KOKKOS_ENABLE_SERIAL ON CACHE BOOL "Use Kokkos Serial backend")
-
-# List of possible host architectures.
-list(APPEND KOKKOS_HOST_ARCH_LIST
-     None            # No architecture optimization
-     AMDAVX          # AMD chip
-     ARMv80          # ARMv8.0 Compatible CPU
-     ARMv81          # ARMv8.1 Compatible CPU
-     ARMv8-ThunderX  # ARMv8 Cavium ThunderX CPU
-     SNB             # Intel Sandy/Ivy Bridge CPUs
-     HSW             # Intel Haswell CPUs
-     BDW             # Intel Broadwell Xeon E-class CPUs
-     SKX             # Intel Sky Lake Xeon E-class HPC CPUs (AVX512)
-     KNC             # Intel Knights Corner Xeon Phi
-     KNL             # Intel Knights Landing Xeon Phi
-     BGQ             # IBM Blue Gene Q
-     Power7          # IBM POWER7 CPUs
-     Power8          # IBM POWER8 CPUs
-     Power9          # IBM POWER9 CPUs
-    )
-
-# Setting this variable to a value other than "None" can improve host
-# performance by turning on architecture specific code.
-set(KOKKOS_HOST_ARCH "None" CACHE STRING "Optimize for specific host architecture.")
-set_property(CACHE KOKKOS_HOST_ARCH PROPERTY STRINGS ${KOKKOS_HOST_ARCH_LIST})
-
-# List of possible GPU architectures.
-list(APPEND KOKKOS_GPU_ARCH_LIST
-     None            # No architecture optimization
-     Kepler          # NVIDIA Kepler default (generation CC 3.5)
-     Kepler30        # NVIDIA Kepler generation CC 3.0
-     Kepler32        # NVIDIA Kepler generation CC 3.2
-     Kepler35        # NVIDIA Kepler generation CC 3.5
-     Kepler37        # NVIDIA Kepler generation CC 3.7
-     Maxwell         # NVIDIA Maxwell default (generation CC 5.0)
-     Maxwell50       # NVIDIA Maxwell generation CC 5.0
-     Maxwell52       # NVIDIA Maxwell generation CC 5.2
-     Maxwell53       # NVIDIA Maxwell generation CC 5.3
-     Pascal60        # NVIDIA Pascal generation CC 6.0
-     Pascal61        # NVIDIA Pascal generation CC 6.1
-    )
-
-# Setting this variable to a value other than "None" can improve GPU
-# performance by turning on architecture specific code.
-set(KOKKOS_GPU_ARCH "None" CACHE STRING "Optimize for specific GPU architecture.")
-set_property(CACHE KOKKOS_GPU_ARCH PROPERTY STRINGS ${KOKKOS_GPU_ARCH_LIST})
-
-set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos.  ON = kokkoscore, kokkoscontainers, and kokkosalgorithms.")
-
-# Enable hwloc library.
-set(KOKKOS_ENABLE_HWLOC OFF CACHE BOOL "Enable hwloc for better process placement.")
-set(KOKKOS_HWLOC_DIR "" CACHE PATH "Location of hwloc library.")
-
-# Enable memkind library.
-set(KOKKOS_ENABLE_MEMKIND OFF CACHE BOOL "Enable memkind.")
-set(KOKKOS_MEMKIND_DIR "" CACHE PATH "Location of memkind library.")
-
-set(KOKKOS_ENABLE_LIBRT OFF CACHE BOOL "Enable librt for more precise timer.")
-
-# Enable debugging.
-set(KOKKOS_DEBUG OFF CACHE BOOL "Enable debugging in Kokkos.")
-
-# Enable profiling.
-set(KOKKOS_ENABLE_PROFILING ON CACHE BOOL "Enable profiling.")
-
-# Enable aggressive vectorization.
-set(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION OFF CACHE BOOL "Enable aggressive vectorization.")
-
-# Qthreads options.
-set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.")
-
-# CUDA options.
-set(KOKKOS_CUDA_DIR "" CACHE PATH "Location of CUDA library.  Defaults to where nvcc installed.")
-set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC OFF CACHE BOOL "Enable CUDA LDG.")
-set(KOKKOS_ENABLE_CUDA_UVM OFF CACHE BOOL "Enable CUDA unified virtual memory.")
-set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE OFF CACHE BOOL "Enable relocatable device code for CUDA.")
-set(KOKKOS_ENABLE_CUDA_LAMBDA ON CACHE BOOL "Enable lambdas for CUDA.")
-
-################################### FUNCTIONS ##################################
-
-# Sets the following compiler variables that are analogous to the CMAKE_*
-# versions.  We add the ability to detect NVCC (really nvcc_wrapper).
-#   KOKKOS_CXX_COMPILER
-#   KOKKOS_CXX_COMPILER_ID
-#   KOKKOS_CXX_COMPILER_VERSION
-#
-# Also verifies the compiler version meets the minimum required by Kokkos.
-function(set_kokkos_cxx_compiler)
-  # Since CMake doesn't recognize the nvcc compiler until 3.8, we use our own
-  # version of the CMake variables and detect nvcc ourselves.  Initially set to
-  # the CMake variable values.
-  set(INTERNAL_CXX_COMPILER ${CMAKE_CXX_COMPILER})
-  set(INTERNAL_CXX_COMPILER_ID ${CMAKE_CXX_COMPILER_ID})
-  set(INTERNAL_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION})
-
-  # Check if the compiler is nvcc (which really means nvcc_wrapper).
-  execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
-                  COMMAND grep nvcc
-                  COMMAND wc -l
-                  OUTPUT_VARIABLE INTERNAL_HAVE_COMPILER_NVCC
-                  OUTPUT_STRIP_TRAILING_WHITESPACE)
-
-  string(REGEX REPLACE "^ +" ""
-         INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC})
-
-  if(INTERNAL_HAVE_COMPILER_NVCC)
-    # Set the compiler id to nvcc.  We use the value used by CMake 3.8.
-    set(INTERNAL_CXX_COMPILER_ID NVIDIA)
-
-    # Set nvcc's compiler version.
-    execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
-                    COMMAND grep release
-                    OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION
-                    OUTPUT_STRIP_TRAILING_WHITESPACE)
-
-    string(REGEX MATCH "[0-9]+\.[0-9]+\.[0-9]+$"
-           INTERNAL_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION})
-  endif()
-
-  # Enforce the minimum compilers supported by Kokkos.
-  set(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos.  Required compiler versions:")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    Clang      3.5.2 or higher")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    GCC        4.7.2 or higher")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    Intel     14.0.4 or higher")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    NVCC      7.0.28 or higher")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    PGI         17.1 or higher\n")
-
-  if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
-    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 3.5.2)
-      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-    endif()
-  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL GNU)
-    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.7.2)
-      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-    endif()
-  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL Intel)
-    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 14.0.4)
-      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-    endif()
-  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
-    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 7.0.28)
-      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-    endif()
-  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL PGI)
-    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 17.1)
-      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-    endif()
-  endif()
-
-  # Enforce that extensions are turned off for nvcc_wrapper.
-  if(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
-    if(NOT DEFINED CMAKE_CXX_EXTENSIONS OR CMAKE_CXX_EXTENSIONS STREQUAL ON)
-      message(FATAL_ERROR "NVCC doesn't support C++ extensions.  Set CMAKE_CXX_EXTENSIONS to OFF in your CMakeLists.txt.")
-    endif()
-  endif()
-
-  if(KOKKOS_ENABLE_CUDA)
-    # Enforce that the compiler can compile CUDA code.
-    if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
-      if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.0.0)
-        message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.")
-      endif()
-    elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
-      message(FATAL_ERROR "Invalid compiler for CUDA.  The compiler must be nvcc_wrapper or Clang.")
-    endif()
-  endif()
-
-  set(KOKKOS_CXX_COMPILER ${INTERNAL_CXX_COMPILER} PARENT_SCOPE)
-  set(KOKKOS_CXX_COMPILER_ID ${INTERNAL_CXX_COMPILER_ID} PARENT_SCOPE)
-  set(KOKKOS_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION} PARENT_SCOPE)
-endfunction()
-
-# Transitively enforces that the appropriate CXX standard compile flags (C++11
-# or above) are added to targets that use the Kokkos library.  Compile features
-# are used if possible.  Otherwise, the appropriate flags are added to
-# KOKKOS_CXX_FLAGS.  Values set by the user to CMAKE_CXX_STANDARD and
-# CMAKE_CXX_EXTENSIONS are honored.
-function(set_kokkos_compiler_standard)
-  # The following table lists the versions of CMake that supports CXX_STANDARD
-  # and the CXX compile features for different compilers.  The versions are
-  # based on CMake documentation, looking at CMake code, and verifying by
-  # testing with specific CMake versions.
-  #
-  #   COMPILER                      CXX_STANDARD     Compile Features
-  #   ---------------------------------------------------------------
-  #   Clang                             3.1                3.1
-  #   GNU                               3.1                3.2
-  #   AppleClang                        3.2                3.2
-  #   Intel                             3.6                3.6
-  #   Cray                              No                 No
-  #   PGI                               No                 No
-  #   XL                                No                 No
-  #
-  # For compiling CUDA code using nvcc_wrapper, we will use the host compiler's
-  # flags for turning on C++11.  Since for compiler ID and versioning purposes
-  # CMake recognizes the host compiler when calling nvcc_wrapper, this just
-  # works.  Both NVCC and nvcc_wrapper only recognize '-std=c++11' which means
-  # that we can only use host compilers for CUDA builds that use those flags.
-  # It also means that extensions (gnu++11) can't be turned on for CUDA builds.
-
-  # Check if we can use compile features.
-  if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
-    if(CMAKE_CXX_COMPILER_ID STREQUAL Clang)
-      if(NOT CMAKE_VERSION VERSION_LESS 3.1)
-        set(INTERNAL_USE_COMPILE_FEATURES ON)
-      endif()
-    elseif(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang OR CMAKE_CXX_COMPILER_ID STREQUAL GNU)
-      if(NOT CMAKE_VERSION VERSION_LESS 3.2)
-        set(INTERNAL_USE_COMPILE_FEATURES ON)
-      endif()
-    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
-      if(NOT CMAKE_VERSION VERSION_LESS 3.6)
-        set(INTERNAL_USE_COMPILE_FEATURES ON)
-      endif()
-    endif()
-  endif()
-
-  if(INTERNAL_USE_COMPILE_FEATURES)
-    # Use the compile features aspect of CMake to transitively cause C++ flags
-    # to populate to user code.
-
-    # I'm using a hack by requiring features that I know force the lowest version
-    # of the compilers we want to support.  Clang 3.3 and later support all of
-    # the C++11 standard.  With CMake 3.8 and higher, we could switch to using
-    # cxx_std_11.
-    set(KOKKOS_CXX11_FEATURES
-        cxx_nonstatic_member_init # Forces GCC 4.7 or later and Intel 14.0 or later.
-        PARENT_SCOPE
-       )
-  else()
-    # CXX compile features are not yet implemented for this combination of
-    # compiler and version of CMake.
-
-    if(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang)
-      # Versions of CMAKE before 3.2 don't support CXX_STANDARD or C++ compile
-      # features for the AppleClang compiler.  Set compiler flags transitively
-      # here such that they trickle down to a call to target_compile_options().
-
-      # The following two blocks of code were copied from
-      # /Modules/Compiler/AppleClang-CXX.cmake from CMake 3.7.2 and then
-      # modified.
-      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.0)
-        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
-        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=gnu++11")
-      endif()
-
-      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.1)
-        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++14")
-        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++14")
-      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.1)
-        # AppleClang 5.0 knows this flag, but does not set a __cplusplus macro
-        # greater than 201103L.
-        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++1y")
-        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++1y")
-      endif()
-    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
-      # Versions of CMAKE before 3.6 don't support CXX_STANDARD or C++ compile
-      # features for the Intel compiler.  Set compiler flags transitively here
-      # such that they trickle down to a call to target_compile_options().
-
-      # The following three blocks of code were copied from
-      # /Modules/Compiler/Intel-CXX.cmake from CMake 3.7.2 and then modified.
-      if("x${CMAKE_CXX_SIMULATE_ID}" STREQUAL "xMSVC")
-        set(_std -Qstd)
-        set(_ext c++)
-      else()
-        set(_std -std)
-        set(_ext gnu++)
-      endif()
-
-      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.2)
-        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++14")
-        # TODO: There is no gnu++14 value supported; figure out what to do.
-        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++14")
-      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.0)
-        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++1y")
-        # TODO: There is no gnu++14 value supported; figure out what to do.
-        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++1y")
-      endif()
-
-      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 13.0)
-        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++11")
-        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}11")
-      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 12.1)
-        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++0x")
-        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}0x")
-      endif()
-    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Cray)
-      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the Cray
-      # compiler.  Set compiler options transitively here such that they trickle
-      # down to a call to target_compile_options().
-      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-hstd=c++11")
-      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-hstd=c++11")
-      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-hstd=c++11")
-      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-hstd=c++11")
-    elseif(CMAKE_CXX_COMPILER_ID STREQUAL PGI)
-      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the PGI
-      # compiler.  Set compiler options transitively here such that they trickle
-      # down to a call to target_compile_options().
-      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "--c++11")
-      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "--c++11")
-      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "--c++11")
-      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "--c++11")
-    elseif(CMAKE_CXX_COMPILER_ID STREQUAL XL)
-      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the XL
-      # compiler.  Set compiler options transitively here such that they trickle
-      # down to a call to target_compile_options().
-      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
-      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=c++11")
-      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++11")
-      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=c++11")
-    else()
-      # Assume GNU.  CMAKE_CXX_STANDARD is handled correctly by CMake 3.1 and
-      # above for this compiler.  If the user explicitly requests a C++
-      # standard, CMake takes care of it.  If not, transitively require C++11.
-      if(NOT CMAKE_CXX_STANDARD)
-        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION ${CMAKE_CXX11_STANDARD_COMPILE_OPTION})
-        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION ${CMAKE_CXX11_EXTENSION_COMPILE_OPTION})
-      endif()
-    endif()
-
-    # Set the C++ standard info for Kokkos respecting user set values for
-    # CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS.
-    if(CMAKE_CXX_STANDARD EQUAL 14)
-      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
-        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_STANDARD_COMPILE_OPTION})
-      else()
-        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_EXTENSION_COMPILE_OPTION})
-      endif()
-    elseif(CMAKE_CXX_STANDARD EQUAL 11)
-      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
-        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
-      else()
-        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
-      endif()
-    else()
-      # The user didn't explicitly request a standard, transitively require
-      # C++11 respecting CMAKE_CXX_EXTENSIONS.
-      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
-        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
-      else()
-        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
-      endif()
-    endif()
-
-    set(KOKKOS_CXX_FLAGS ${INTERNAL_CXX_FLAGS} PARENT_SCOPE)
-  endif()
-endfunction()
-
-########################## COMPILER AND FEATURE CHECKS #########################
-
-# TODO: We are assuming that nvcc_wrapper is using g++ as the host compiler.
-#       Should we allow the user the option to change this?  The host compiler
-#       for nvcc_wrapper can be set via the NVCC_WRAPPER_DEFAULT_COMPILER
-#       environment variable or by passing a different host compiler with the
-#       -ccbin flag.
-
-# TODO: Fully add CUDA support for Clang.
-set_kokkos_cxx_compiler()
-
-set_kokkos_compiler_standard()
-
-######################### INITIALIZE INTERNAL VARIABLES ########################
-
-# Add Kokkos' modules to CMake's module path.
-set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${Kokkos_SOURCE_DIR}/cmake/Modules/")
-
-# Start with all global variables set to false.  This guarantees correct
-# results with changes and multiple configures.
-set(KOKKOS_HAVE_CUDA OFF CACHE INTERNAL "")
-set(KOKKOS_USE_CUDA_UVM OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_CUDA_RDC OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_CUDA_LAMBDA OFF CACHE INTERNAL "")
-set(KOKKOS_CUDA_CLANG_WORKAROUND OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_OPENMP OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_PTHREAD OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_QTHREADS OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_SERIAL OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_HWLOC OFF CACHE INTERNAL "")
-set(KOKKOS_ENABLE_HBWSPACE OFF CACHE INTERNAL "")
-set(KOKKOS_HAVE_DEBUG OFF CACHE INTERNAL "")
-set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK OFF CACHE INTERNAL "")
-set(KOKKOS_ENABLE_ISA_X86_64 OFF CACHE INTERNAL "")
-set(KOKKOS_ENABLE_ISA_KNC OFF CACHE INTERNAL "")
-set(KOKKOS_ENABLE_ISA_POWERPCLE OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_ARMV80 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_ARMV81 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_ARMV8_THUNDERX OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_AVX OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_AVX2 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_AVX512MIC OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_AVX512XEON OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_KNC OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_POWER8 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_POWER9 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_KEPLER OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_KEPLER30 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_KEPLER32 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_KEPLER35 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_KEPLER37 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_MAXWELL OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_MAXWELL50 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_MAXWELL52 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_MAXWELL53 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_PASCAL OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_PASCAL60 OFF CACHE INTERNAL "")
-set(KOKKOS_ARCH_PASCAL61 OFF CACHE INTERNAL "")
-
-############################## SET BACKEND OPTIONS #############################
-
-# Make sure at least one backend is selected.
-if(NOT KOKKOS_ENABLE_CUDA AND NOT KOKKOS_ENABLE_OPENMP AND NOT KOKKOS_ENABLE_PTHREAD AND NOT KOKKOS_ENABLE_QTHREADS AND NOT KOKKOS_ENABLE_SERIAL)
-  message(FATAL_ERROR "Must set one of KOKKOS_ENABLE_CUDA, KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, KOKKOS_ENABLE_QTHREADS, or KOKKOS_ENABLE_SERIAL")
-endif()
-
-# Only one of OpenMP, Pthreads, and Qthreads can be set.
-set(KOKKOS_MESSAGE_TEXT "Only one of KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, and KOKKOS_ENABLE_QTHREADS can be selected")
-if(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_PTHREAD)
-  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-elseif(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_QTHREADS)
-  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-elseif(KOKKOS_ENABLE_PTHREAD AND KOKKOS_ENABLE_QTHREADS)
-  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-endif()
-
-# Get source files.
-file(GLOB KOKKOS_CORE_SRCS core/src/impl/*.cpp)
-file(GLOB KOKKOS_CONTAINERS_SRCS containers/src/impl/*.cpp)
-
-# Set options if using CUDA backend.
-if(KOKKOS_ENABLE_CUDA)
-  if(KOKKOS_CUDA_DIR)
-    set(CUDA_TOOLKIT_ROOT_DIR ${KOKKOS_CUDA_DIR})
-  endif()
-
-  find_package(CUDA)
-
-  if(NOT CUDA_FOUND)
-    if(KOKKOS_CUDA_DIR)
-      message(FATAL_ERROR "Couldn't find CUDA in default locations, and KOKKOS_CUDA_DIR points to an invalid installation.")
-    else()
-      message(FATAL_ERROR "Couldn't find CUDA in default locations.  Set KOKKOS_CUDA_DIR.")
-    endif()
-  endif()
-
-  list(APPEND KOKKOS_INCLUDE_DIRS ${CUDA_INCLUDE_DIRS})
-  list(APPEND KOKKOS_LD_FLAGS -L${CUDA_TOOLKIT_ROOT_DIR}/lib64)
-  list(APPEND KOKKOS_LIBS cudart cuda)
-
-  set(KOKKOS_HAVE_CUDA ON CACHE INTERNAL "")
-  file(GLOB KOKKOS_CUDA_SRCS core/src/Cuda/*.cpp)
-  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_CUDA_SRCS})
-
-  # Set CUDA UVM if requested.
-  if(KOKKOS_ENABLE_CUDA_UVM)
-    set(KOKKOS_USE_CUDA_UVM ON CACHE INTERNAL "")
-  endif()
-
-  # Set CUDA relocatable device code if requested.
-  if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
-    set(KOKKOS_HAVE_CUDA_RDC ON CACHE INTERNAL "")
-    list(APPEND KOKKOS_CXX_FLAGS --relocatable-device-code=true)
-    list(APPEND KOKKOS_LD_FLAGS --relocatable-device-code=true)
-  endif()
-
-  # Set CUDA lambda if requested.
-  if(KOKKOS_ENABLE_CUDA_LAMBDA)
-    set(KOKKOS_HAVE_CUDA_LAMBDA ON CACHE INTERNAL "")
-
-    if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
-      if(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 7.5)
-        message(FATAL_ERROR "CUDA lambda support requires CUDA 7.5 or higher.  Disable it or use a 7.5 or later compiler.")
-      else()
-        list(APPEND KOKKOS_CXX_FLAGS -expt-extended-lambda)
-      endif()
-    endif()
-  endif()
-
-  # Set Clang specific options.
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
-    list(APPEND KOKKOS_CXX_FLAGS --cuda-path=${CUDA_TOOLKIT_ROOT_DIR})
-
-    set(KOKKOS_CUDA_CLANG_WORKAROUND ON CACHE INTERNAL "")
-
-    # Force CUDA_LDG_INTRINSIC on when using Clang.
-    set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC ON CACHE BOOL "Enable CUDA LDG." FORCE)
-  endif()
-endif()
-
-# Set options if using OpenMP backend.
-if(KOKKOS_ENABLE_OPENMP)
-  find_package(OpenMP REQUIRED)
-
-  if(OPENMP_FOUND)
-    if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
-      list(APPEND KOKKOS_CXX_FLAGS -Xcompiler)
-    endif()
-
-    list(APPEND KOKKOS_CXX_FLAGS ${OpenMP_CXX_FLAGS})
-    list(APPEND KOKKOS_LD_FLAGS ${OpenMP_CXX_FLAGS})
-  endif()
-
-  set(KOKKOS_HAVE_OPENMP ON CACHE INTERNAL "")
-  file(GLOB KOKKOS_OPENMP_SRCS core/src/OpenMP/*.cpp)
-  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_OPENMP_SRCS})
-endif()
-
-# Set options if using Pthreads backend.
-if(KOKKOS_ENABLE_PTHREAD)
-  find_package(Threads REQUIRED)
-
-  list(APPEND KOKKOS_LIBS Threads::Threads)
-
-  set(KOKKOS_HAVE_PTHREAD ON CACHE INTERNAL "")
-  file(GLOB KOKKOS_PTHREAD_SRCS core/src/Threads/*.cpp)
-  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_PTHREAD_SRCS})
-endif()
-
-# Set options if using Qthreads backend.
-if(KOKKOS_ENABLE_QTHREADS)
-  if(KOKKOS_QTHREADS_DIR)
-    list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_QTHREADS_DIR})
-  endif()
-
-  find_package(Qthreads)
-
-  if(NOT QTHREADS_FOUND)
-    if(KOKKOS_QTHREADS_DIR)
-      message(FATAL_ERROR "Couldn't find Qthreads in default locations, and KOKKOS_QTHREADS_DIR points to an invalid installation.")
-    else()
-      message(FATAL_ERROR "Couldn't find Qthreads in default locations.  Set KOKKOS_QTHREADS_DIR.")
-    endif()
-  endif()
-
-  list(APPEND KOKKOS_INCLUDE_DIRS ${QTHREADS_INCLUDE_DIR})
-  list(APPEND KOKKOS_LIBS ${QTHREADS_LIBRARIES})
-
-  set(KOKKOS_HAVE_QTHREADS ON CACHE INTERNAL "")
-  file(GLOB KOKKOS_QTHREADS_SRCS core/src/Threads/*.cpp)
-  list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_QTHREADS_SRCS})
-
-  if(KOKKOS_QTHREADS_DIR)
-    list(REMOVE_AT CMAKE_PREFIX_PATH -1)
-  endif()
-endif()
-
-# Set options if using Serial backend.
-if(KOKKOS_ENABLE_SERIAL)
-  set(KOKKOS_HAVE_SERIAL ON CACHE INTERNAL "")
-else()
-  # Remove serial source files.
-  list(REMOVE_ITEM KOKKOS_CORE_SRCS
-       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial.cpp"
-       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial_Task.cpp")
-endif()
-
-########################### SET ARCHITECTURE OPTIONS ###########################
-
-# Make sure the host architecture option is valid.  Need to verify in case user
-# passes the option via the command line.
-list(FIND KOKKOS_HOST_ARCH_LIST "${KOKKOS_HOST_ARCH}" KOKKOS_VALID_HOST_ARCH)
-if(KOKKOS_VALID_HOST_ARCH EQUAL -1)
-  set(KOKKOS_ARCH_TEXT "\n    ${KOKKOS_HOST_ARCH_LIST}")
-  string(REPLACE ";" "\n    " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}")
-  set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_HOST_ARCH: '${KOKKOS_HOST_ARCH}'")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n  Choices:${KOKKOS_ARCH_TEXT}\n")
-  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-endif()
-
-# Make sure the GPU architecture option is valid.  Need to verify in case user
-# passes the option via the command line.
-list(FIND KOKKOS_GPU_ARCH_LIST "${KOKKOS_GPU_ARCH}" KOKKOS_VALID_GPU_ARCH)
-if(KOKKOS_VALID_GPU_ARCH EQUAL -1)
-  set(KOKKOS_ARCH_TEXT "\n    ${KOKKOS_GPU_ARCH_LIST}")
-  string(REPLACE ";" "\n    " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}")
-  set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_GPU_ARCH: '${KOKKOS_GPU_ARCH}'")
-  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n  Choices:${KOKKOS_ARCH_TEXT}\n")
-  message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
-endif()
-
-# Decide what ISA level we are able to support.
-if(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW OR
-   KOKKOS_HOST_ARCH STREQUAL SKX OR KOKKOS_HOST_ARCH STREQUAL KNL)
-  set(KOKKOS_ENABLE_ISA_X86_64 ON CACHE INTERNAL "")
-endif()
-
-if(KOKKOS_HOST_ARCH STREQUAL KNC)
-  set(KOKKOS_ENABLE_ISA_KNC ON CACHE INTERNAL "")
-endif()
-
-if(KOKKOS_HOST_ARCH STREQUAL Power8 OR KOKKOS_HOST_ARCH STREQUAL Power9)
-  set(KOKKOS_ENABLE_ISA_POWERPCLE ON CACHE INTERNAL "")
-endif()
-
-# Add host architecture options.
-if(KOKKOS_HOST_ARCH STREQUAL ARMv80)
-  set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a)
-    list(APPEND KOKKOS_LD_FLAGS -march=armv8-a)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL ARMv81)
-  set(KOKKOS_ARCH_ARMV81 ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -march=armv8.1-a)
-    list(APPEND KOKKOS_LD_FLAGS -march=armv8.1-a)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL ARMv8-ThunderX)
-  set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "")
-  set(KOKKOS_ARCH_ARMV8_THUNDERX ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a -mtune=thunderx)
-    list(APPEND KOKKOS_LD_FLAGS -march=armv8-a -mtune=thunderx)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL AMDAVX)
-  set(KOKKOS_ARCH_AVX ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
-    list(APPEND KOKKOS_CXX_FLAGS -mavx)
-    list(APPEND KOKKOS_LD_FLAGS -mavx)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-    list(APPEND KOKKOS_CXX_FLAGS -tp=sandybridge)
-    list(APPEND KOKKOS_LD_FLAGS -tp=sandybridge)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -mavx)
-    list(APPEND KOKKOS_LD_FLAGS -mavx)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW)
-  set(KOKKOS_ARCH_AVX2 ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
-    list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX2)
-    list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX2)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-    list(APPEND KOKKOS_CXX_FLAGS -tp=haswell)
-    list(APPEND KOKKOS_LD_FLAGS -tp=haswell)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -march=core-avx2 -mtune=core-avx2)
-    list(APPEND KOKKOS_LD_FLAGS -march=core-avx2 -mtune=core-avx2)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL KNL)
-  set(KOKKOS_ARCH_AVX512MIC ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
-    list(APPEND KOKKOS_CXX_FLAGS -xMIC-AVX512)
-    list(APPEND KOKKOS_LD_FLAGS -xMIC-AVX512)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -march=knl)
-    list(APPEND KOKKOS_LD_FLAGS -march=knl)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL SKX)
-  set(KOKKOS_ARCH_AVX512XEON ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
-    list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX512)
-    list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX512)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -march=skylake-avx512)
-    list(APPEND KOKKOS_LD_FLAGS -march=skylake-avx512)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL KNC)
-  set(KOKKOS_ARCH_KNC ON CACHE INTERNAL "")
-  list(APPEND KOKKOS_CXX_FLAGS -mmic)
-  list(APPEND KOKKOS_LD_FLAGS -mmic)
-elseif(KOKKOS_HOST_ARCH STREQUAL Power8)
-  set(KOKKOS_ARCH_POWER8 ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -mcpu=power8 -mtune=power8)
-    list(APPEND KOKKOS_LD_FLAGS -mcpu=power8 -mtune=power8)
-  endif()
-elseif(KOKKOS_HOST_ARCH STREQUAL Power9)
-  set(KOKKOS_ARCH_POWER9 ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
-  else()
-    list(APPEND KOKKOS_CXX_FLAGS -mcpu=power9 -mtune=power9)
-    list(APPEND KOKKOS_LD_FLAGS -mcpu=power9 -mtune=power9)
-  endif()
-endif()
-
-# Add GPU architecture options.
-if(KOKKOS_ENABLE_CUDA)
-  if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
-    set(KOKKOS_GPU_ARCH_FLAG -arch)
-  elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
-    list(APPEND KOKKOS_CXX_FLAGS -x cuda)
-    set(KOKKOS_GPU_ARCH_FLAG --cuda-gpu-arch)
-  endif()
-
-  if(KOKKOS_GPU_ARCH STREQUAL Kepler30)
-    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_KEPLER30 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_30)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Kepler32)
-    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_KEPLER32 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_32)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Kepler35 OR KOKKOS_GPU_ARCH STREQUAL Kepler)
-    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_KEPLER35 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_35)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Kepler37)
-    set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_KEPLER37 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_37)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell50 OR KOKKOS_GPU_ARCH STREQUAL Maxwell)
-    set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_MAXWELL50 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_50)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell52)
-    set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_MAXWELL52 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_52)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell53)
-    set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_MAXWELL53 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_53)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Pascal60)
-    set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_PASCAL60 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_60)
-  elseif(KOKKOS_GPU_ARCH STREQUAL Pascal61)
-    set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "")
-    set(KOKKOS_ARCH_PASCAL61 ON CACHE INTERNAL "")
-    set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_61)
-  endif()
-
-  if(NOT KOKKOS_GPU_ARCH STREQUAL None)
-    list(APPEND KOKKOS_CXX_FLAGS ${KOKKOS_GPU_ARCH_FLAG})
-
-    if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
-      list(APPEND KOKKOS_LD_FLAGS ${KOKKOS_GPU_ARCH_FLAG})
-    endif()
-  endif()
-endif()
-
-############################### SET OTHER OPTIONS ##############################
-
-# Set options if using hwloc.
-if(KOKKOS_ENABLE_HWLOC)
-  if(KOKKOS_HWLOC_DIR)
-    list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_HWLOC_DIR})
-  endif()
-
-  find_package(HWLOC)
-
-  if(NOT HWLOC_FOUND)
-    if(KOKKOS_HWLOC_DIR)
-      message(FATAL_ERROR "Couldn't find HWLOC in default locations, and KOKKOS_HWLOC_DIR points to an invalid installation.")
-    else()
-      message(FATAL_ERROR "Couldn't find HWLOC in default locations.  Set KOKKOS_HWLOC_DIR.")
-    endif()
-  endif()
-
-  list(APPEND KOKKOS_INCLUDE_DIRS ${HWLOC_INCLUDE_DIR})
-  list(APPEND KOKKOS_LIBS ${HWLOC_LIBRARIES})
-
-  set(KOKKOS_HAVE_HWLOC ON CACHE INTERNAL "")
-
-  if(KOKKOS_HWLOC_DIR)
-    list(REMOVE_AT CMAKE_PREFIX_PATH -1)
-  endif()
-endif()
-
-# Set options if using memkind.
-if(KOKKOS_ENABLE_MEMKIND)
-  if(KOKKOS_MEMKIND_DIR)
-    list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_MEMKIND_DIR})
-  endif()
-
-  find_package(Memkind)
-
-  if(NOT MEMKIND_FOUND)
-    if(KOKKOS_MEMKIND_DIR)
-      message(FATAL_ERROR "Couldn't find Memkind in default locations, and KOKKOS_MEMKIND_DIR points to an invalid installation.")
-    else()
-      message(FATAL_ERROR "Couldn't find Memkind in default locations.  Set KOKKOS_MEMKIND_DIR.")
-    endif()
-  endif()
-
-  set(KOKKOS_ENABLE_HBWSPACE ON CACHE INTERNAL "")
-  list(APPEND KOKKOS_INCLUDE_DIRS ${MEMKIND_INCLUDE_DIR})
-  list(APPEND KOKKOS_LIBS ${MEMKIND_LIBRARIES})
-
-  if(KOKKOS_MEMKIND_DIR)
-    list(REMOVE_AT CMAKE_PREFIX_PATH -1)
-  endif()
-else()
-  # Remove HBW source file.
-  list(REMOVE_ITEM KOKKOS_CORE_SRCS
-       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_HBWSpace.cpp")
-endif()
-
-# Set options if using librt.
-if(KOKKOS_ENABLE_LIBRT)
-  list(APPEND KOKKOS_LIBS rt)
-endif()
-
-# Set debugging if requested.
-if(KOKKOS_DEBUG)
-  set(KOKKOS_HAVE_DEBUG ON CACHE INTERNAL "")
-  set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ON CACHE INTERNAL "")
-
-  if(KOKKOS_CXX_COVIDIA)
-    list(APPEND KOKKOS_CXX_FLAGS -lineinfo)
-  endif()
-
-  list(APPEND KOKKOS_CXX_FLAGS -g)
-  list(APPEND KOKKOS_LD_FLAGS -g)
-endif()
-
-# Set profiling if requested.
-if(KOKKOS_ENABLE_PROFILING)
-  list(APPEND KOKKOS_LIBS dl)
-else()
-  # Remove profiling source file.
-  list(REMOVE_ITEM KOKKOS_CORE_SRCS
-       "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Profiling_Interface.cpp")
-endif()
-
-# Use GCC toolchain with Clang.
-if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND NOT APPLE)
-  find_program(KOKKOS_GCC_PATH g++)
-  if(NOT KOKKOS_GCC_PATH)
-    message(FATAL_ERROR "Can't find GCC path to get toolchain for Clang.")
-  endif()
-  string(REPLACE "/bin/g++" "" KOKKOS_GCC_PATH ${KOKKOS_GCC_PATH})
-
-  list(APPEND KOKKOS_CXX_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH})
-  list(APPEND KOKKOS_LD_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH})
-endif()
-
-############################ Detect if submodule ###############################
-#
-# With thanks to StackOverflow:  
-#      http://stackoverflow.com/questions/25199677/how-to-detect-if-current-scope-has-a-parent-in-cmake
-#
-get_directory_property(HAS_PARENT PARENT_DIRECTORY)
-if(HAS_PARENT)
-  message(STATUS "Submodule build")
-  SET(KOKKOS_HEADER_DIR "include/kokkos")
-else()
-  message(STATUS "Standalone build")
-  SET(KOKKOS_HEADER_DIR "include")
-endif()
-
-############################ PRINT CONFIGURE STATUS ############################
-
-message(STATUS "")
-message(STATUS "****************** Kokkos Settings ******************")
-message(STATUS "Execution Spaces")
-
-if(KOKKOS_ENABLE_CUDA)
-  message(STATUS "  Device Parallel: Cuda")
-else()
-  message(STATUS "  Device Parallel: None")
-endif()
-
-if(KOKKOS_ENABLE_OPENMP)
-  message(STATUS "    Host Parallel: OpenMP")
-elseif(KOKKOS_ENABLE_PTHREAD)
-  message(STATUS "    Host Parallel: Pthread")
-elseif(KOKKOS_ENABLE_QTHREADS)
-  message(STATUS "    Host Parallel: Qthreads")
-else()
-  message(STATUS "    Host Parallel: None")
-endif()
-
-if(KOKKOS_ENABLE_SERIAL)
-  message(STATUS "      Host Serial: Serial")
-else()
-  message(STATUS "      Host Serial: None")
-endif()
-
-message(STATUS "")
-message(STATUS "Architectures")
-message(STATUS "    Host Architecture: ${KOKKOS_HOST_ARCH}")
-message(STATUS "  Device Architecture: ${KOKKOS_GPU_ARCH}")
-
-message(STATUS "")
-message(STATUS "Enabled options")
-
-if(KOKKOS_SEPARATE_LIBS)
-  message(STATUS "  KOKKOS_SEPARATE_LIBS")
-endif()
-
-if(KOKKOS_ENABLE_HWLOC)
-  message(STATUS "  KOKKOS_ENABLE_HWLOC")
-endif()
-
-if(KOKKOS_ENABLE_MEMKIND)
-  message(STATUS "  KOKKOS_ENABLE_MEMKIND")
-endif()
-
-if(KOKKOS_DEBUG)
-  message(STATUS "  KOKKOS_DEBUG")
-endif()
-
-if(KOKKOS_ENABLE_PROFILING)
-  message(STATUS "  KOKKOS_ENABLE_PROFILING")
-endif()
-
-if(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION)
-  message(STATUS "  KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION")
-endif()
-
-if(KOKKOS_ENABLE_CUDA)
-  if(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC)
-    message(STATUS "  KOKKOS_ENABLE_CUDA_LDG_INTRINSIC")
-  endif()
-
-  if(KOKKOS_ENABLE_CUDA_UVM)
-    message(STATUS "  KOKKOS_ENABLE_CUDA_UVM")
-  endif()
-
-  if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
-    message(STATUS "  KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE")
-  endif()
-
-  if(KOKKOS_ENABLE_CUDA_LAMBDA)
-    message(STATUS "  KOKKOS_ENABLE_CUDA_LAMBDA")
-  endif()
-
-  if(KOKKOS_CUDA_DIR)
-    message(STATUS "  KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}")
-  endif()
-endif()
-
-if(KOKKOS_QTHREADS_DIR)
-  message(STATUS "  KOKKOS_QTHREADS_DIR: ${KOKKOS_QTHREADS_DIR}")
-endif()
-
-if(KOKKOS_HWLOC_DIR)
-  message(STATUS "  KOKKOS_HWLOC_DIR: ${KOKKOS_HWLOC_DIR}")
-endif()
-
-if(KOKKOS_MEMKIND_DIR)
-  message(STATUS "  KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}")
-endif()
-
-message(STATUS "*****************************************************")
-message(STATUS "")
-
-################################ SET UP PROJECT ################################
-
-configure_file(
-  ${Kokkos_SOURCE_DIR}/core/cmake/KokkosCore_config.h.in
-  ${Kokkos_BINARY_DIR}/KokkosCore_config.h
-)
-
-SET(INSTALL_LIB_DIR lib CACHE PATH "Installation directory for libraries")
-SET(INSTALL_BIN_DIR bin CACHE PATH "Installation directory for executables")
-SET(INSTALL_INCLUDE_DIR ${KOKKOS_HEADER_DIR} CACHE PATH
-  "Installation directory for header files")
-IF(WIN32 AND NOT CYGWIN)
-  SET(DEF_INSTALL_CMAKE_DIR CMake)
-ELSE()
-  SET(DEF_INSTALL_CMAKE_DIR lib/CMake/Kokkos)
-ENDIF()
-
-SET(INSTALL_CMAKE_DIR ${DEF_INSTALL_CMAKE_DIR} CACHE PATH
-    "Installation directory for CMake files")
-
-# Make relative paths absolute (needed later on)
-FOREACH(p LIB BIN INCLUDE CMAKE)
-  SET(var INSTALL_${p}_DIR)
-  IF(NOT IS_ABSOLUTE "${${var}}")
-    SET(${var} "${CMAKE_INSTALL_PREFIX}/${${var}}")
-  ENDIF()
-ENDFOREACH()
-
-# set up include-directories
-SET (Kokkos_INCLUDE_DIRS
-    ${Kokkos_SOURCE_DIR}/core/src
-    ${Kokkos_SOURCE_DIR}/containers/src
-    ${Kokkos_SOURCE_DIR}/algorithms/src
-    ${Kokkos_BINARY_DIR}  # to find KokkosCore_config.h
-)
-
-INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS})
-
-IF(KOKKOS_SEPARATE_LIBS)
-  # kokkoscore
-  ADD_LIBRARY(
-    kokkoscore
-    ${KOKKOS_CORE_SRCS}
-  )
-
-  target_compile_options(
-    kokkoscore
-    PUBLIC ${KOKKOS_CXX_FLAGS}
-  )
-
-  target_compile_features(
-    kokkoscore
-    PUBLIC ${KOKKOS_CXX11_FEATURES}
-  )
-
-  # Install the kokkoscore library
-  INSTALL (TARGETS kokkoscore
-           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin
-  )
-
-  # Install the kokkoscore headers
-  INSTALL (DIRECTORY
-           ${Kokkos_SOURCE_DIR}/core/src/
-           DESTINATION ${KOKKOS_HEADER_DIR} 
-           FILES_MATCHING PATTERN "*.hpp"
-  )
-
-  # Install KokkosCore_config.h header
-  INSTALL (FILES
-           ${Kokkos_BINARY_DIR}/KokkosCore_config.h
-           DESTINATION ${KOKKOS_HEADER_DIR}
-  )
-
-  TARGET_LINK_LIBRARIES(
-    kokkoscore
-    ${KOKKOS_LD_FLAGS}
-    ${KOKKOS_LIBS}
-  )
-
-  # kokkoscontainers
-  ADD_LIBRARY(
-    kokkoscontainers
-    ${KOKKOS_CONTAINERS_SRCS}
-  )
-
-  TARGET_LINK_LIBRARIES(
-    kokkoscontainers
-    kokkoscore
-  )
-
-  # Install the kokkocontainers library
-  INSTALL (TARGETS kokkoscontainers
-           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
-
-  # Install the kokkoscontainers headers
-  INSTALL (DIRECTORY
-           ${Kokkos_SOURCE_DIR}/containers/src/
-           DESTINATION ${KOKKOS_HEADER_DIR} 
-           FILES_MATCHING PATTERN "*.hpp"
-  )
-
-  # kokkosalgorithms - Build as interface library since no source files.
-  ADD_LIBRARY(
-    kokkosalgorithms
-    INTERFACE
-  )
-
-  target_include_directories(
-    kokkosalgorithms
-    INTERFACE ${Kokkos_SOURCE_DIR}/algorithms/src
-  )
-
-  TARGET_LINK_LIBRARIES(
-    kokkosalgorithms
-    INTERFACE kokkoscore
-  )
-
-  # Install the kokkoalgorithms library
-  INSTALL (TARGETS kokkosalgorithms
-           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
-
-  # Install the kokkosalgorithms headers
-  INSTALL (DIRECTORY
-           ${Kokkos_SOURCE_DIR}/algorithms/src/
-           DESTINATION ${KOKKOS_INSTALL_INDLUDE_DIR}
-           FILES_MATCHING PATTERN "*.hpp"
-  )
-
-  SET (Kokkos_LIBRARIES_NAMES kokkoscore kokkoscontainers kokkosalgorithms)
-
-ELSE()
-  # kokkos
-  ADD_LIBRARY(
-    kokkos
-    ${KOKKOS_CORE_SRCS}
-    ${KOKKOS_CONTAINERS_SRCS}
-  )
-
-  target_compile_options(
-    kokkos
-    PUBLIC ${KOKKOS_CXX_FLAGS}
-  )
-
-  target_compile_features(
-    kokkos
-    PUBLIC ${KOKKOS_CXX11_FEATURES}
-  )
-
-  TARGET_LINK_LIBRARIES(
-    kokkos
-    ${KOKKOS_LD_FLAGS}
-    ${KOKKOS_LIBS}
-  )
-
-  # Install the kokkos library
-  INSTALL (TARGETS kokkos
-           EXPORT KokkosTargets
-           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
-           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
-
-
-  # Install the kokkos headers
-  INSTALL (DIRECTORY
-           EXPORT KokkosTargets
-           ${Kokkos_SOURCE_DIR}/core/src/
-           DESTINATION ${KOKKOS_HEADER_DIR}
-           FILES_MATCHING PATTERN "*.hpp"
-  )
-  INSTALL (DIRECTORY
-           EXPORT KokkosTargets
-           ${Kokkos_SOURCE_DIR}/containers/src/
-           DESTINATION ${KOKKOS_HEADER_DIR}
-           FILES_MATCHING PATTERN "*.hpp"
-  )
-  INSTALL (DIRECTORY
-           EXPORT KokkosTargets
-           ${Kokkos_SOURCE_DIR}/algorithms/src/
-           DESTINATION ${KOKKOS_HEADER_DIR}
-           FILES_MATCHING PATTERN "*.hpp"
-  )
-
-  INSTALL (FILES
-           ${Kokkos_BINARY_DIR}/KokkosCore_config.h
-           DESTINATION ${KOKKOS_HEADER_DIR}
-  )
-
-  include_directories(${Kokkos_BINARY_DIR})
-  include_directories(${Kokkos_SOURCE_DIR}/core/src)
-  include_directories(${Kokkos_SOURCE_DIR}/containers/src)
-  include_directories(${Kokkos_SOURCE_DIR}/algorithms/src)
-
-
-  SET (Kokkos_LIBRARIES_NAMES kokkos)
-
-endif()
-
-# Add all targets to the build-tree export set
-export(TARGETS ${Kokkos_LIBRARIES_NAMES}
-  FILE "${Kokkos_BINARY_DIR}/KokkosTargets.cmake")
-
-# Export the package for use from the build-tree
-# (this registers the build-tree with a global CMake-registry)
-export(PACKAGE Kokkos)
-
-# Create the KokkosConfig.cmake and KokkosConfigVersion files
-file(RELATIVE_PATH REL_INCLUDE_DIR "${INSTALL_CMAKE_DIR}"
-   "${INSTALL_INCLUDE_DIR}")
-# ... for the build tree
-set(CONF_INCLUDE_DIRS "${Kokkos_SOURCE_DIR}" "${Kokkos_BINARY_DIR}")
-configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
-  "${Kokkos_BINARY_DIR}/KokkosConfig.cmake" @ONLY)
-# ... for the install tree
-set(CONF_INCLUDE_DIRS "\${Kokkos_CMAKE_DIR}/${REL_INCLUDE_DIR}")
-configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
-  "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" @ONLY)
-
-# Install the KokkosConfig.cmake and KokkosConfigVersion.cmake
-install(FILES
-  "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake"
-  DESTINATION "${INSTALL_CMAKE_DIR}")
-
-# Install the export set for use with the install-tree
-INSTALL(EXPORT KokkosTargets DESTINATION
-       "${INSTALL_CMAKE_DIR}")
diff --git a/lib/kokkos/cmake/kokkos_build.cmake b/lib/kokkos/cmake/kokkos_build.cmake
new file mode 100644
index 0000000000..f31680d6e2
--- /dev/null
+++ b/lib/kokkos/cmake/kokkos_build.cmake
@@ -0,0 +1,219 @@
+# kokkos_generated_settings.cmake includes the kokkos library itself in KOKKOS_LIBS
+# which we do not want to use for the cmake builds so clean this up
+string(REGEX REPLACE "-lkokkos" "" KOKKOS_LIBS ${KOKKOS_LIBS})
+
+############################ Detect if submodule ###############################
+#
+# With thanks to StackOverflow:  
+#      http://stackoverflow.com/questions/25199677/how-to-detect-if-current-scope-has-a-parent-in-cmake
+#
+get_directory_property(HAS_PARENT PARENT_DIRECTORY)
+if(HAS_PARENT)
+  message(STATUS "Submodule build")
+  SET(KOKKOS_HEADER_DIR "include/kokkos")
+else()
+  message(STATUS "Standalone build")
+  SET(KOKKOS_HEADER_DIR "include")
+endif()
+
+################################ Handle the actual build #######################
+
+SET(INSTALL_LIB_DIR lib CACHE PATH "Installation directory for libraries")
+SET(INSTALL_BIN_DIR bin CACHE PATH "Installation directory for executables")
+SET(INSTALL_INCLUDE_DIR ${KOKKOS_HEADER_DIR} CACHE PATH
+  "Installation directory for header files")
+IF(WIN32 AND NOT CYGWIN)
+  SET(DEF_INSTALL_CMAKE_DIR CMake)
+ELSE()
+  SET(DEF_INSTALL_CMAKE_DIR lib/CMake/Kokkos)
+ENDIF()
+
+SET(INSTALL_CMAKE_DIR ${DEF_INSTALL_CMAKE_DIR} CACHE PATH
+    "Installation directory for CMake files")
+
+# Make relative paths absolute (needed later on)
+FOREACH(p LIB BIN INCLUDE CMAKE)
+  SET(var INSTALL_${p}_DIR)
+  IF(NOT IS_ABSOLUTE "${${var}}")
+    SET(${var} "${CMAKE_INSTALL_PREFIX}/${${var}}")
+  ENDIF()
+ENDFOREACH()
+
+# set up include-directories
+SET (Kokkos_INCLUDE_DIRS
+    ${Kokkos_SOURCE_DIR}/core/src
+    ${Kokkos_SOURCE_DIR}/containers/src
+    ${Kokkos_SOURCE_DIR}/algorithms/src
+    ${Kokkos_BINARY_DIR}  # to find KokkosCore_config.h
+    ${KOKKOS_INCLUDE_DIRS}
+)
+
+# pass include dirs back to parent scope
+if(HAS_PARENT)
+SET(Kokkos_INCLUDE_DIRS_RET ${Kokkos_INCLUDE_DIRS} PARENT_SCOPE)
+else()
+SET(Kokkos_INCLUDE_DIRS_RET ${Kokkos_INCLUDE_DIRS})
+endif()
+
+INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS})
+
+IF(KOKKOS_SEPARATE_LIBS)
+  # Sources come from makefile-generated kokkos_generated_settings.cmake file
+  # Separate libs need to separate the sources
+  set_kokkos_srcs(KOKKOS_SRC ${KOKKOS_SRC})
+
+  # kokkoscore
+  ADD_LIBRARY(
+    kokkoscore
+    ${KOKKOS_CORE_SRCS}
+  )
+
+  target_compile_options(
+    kokkoscore
+    PUBLIC $<$:${KOKKOS_CXX_FLAGS}>
+  )
+
+  # Install the kokkoscore library
+  INSTALL (TARGETS kokkoscore
+           EXPORT KokkosTargets
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkoscore
+    ${KOKKOS_LD_FLAGS}
+    ${KOKKOS_EXTRA_LIBS_LIST}
+  )
+
+  # kokkoscontainers
+  if (DEFINED KOKKOS_CONTAINERS_SRCS)
+    ADD_LIBRARY(
+      kokkoscontainers
+      ${KOKKOS_CONTAINERS_SRCS}
+    )
+  endif()
+
+  TARGET_LINK_LIBRARIES(
+    kokkoscontainers
+    kokkoscore
+  )
+
+  # Install the kokkocontainers library
+  INSTALL (TARGETS kokkoscontainers
+           EXPORT KokkosTargets
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+  # kokkosalgorithms - Build as interface library since no source files.
+  ADD_LIBRARY(
+    kokkosalgorithms
+    INTERFACE
+  )
+
+  target_include_directories(
+    kokkosalgorithms
+    INTERFACE ${Kokkos_SOURCE_DIR}/algorithms/src
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkosalgorithms
+    INTERFACE kokkoscore
+  )
+
+  # Install the kokkoalgorithms library
+  INSTALL (TARGETS kokkosalgorithms
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+  SET (Kokkos_LIBRARIES_NAMES kokkoscore kokkoscontainers kokkosalgorithms)
+
+ELSE()
+  # kokkos
+  ADD_LIBRARY(
+    kokkos
+    ${KOKKOS_CORE_SRCS}
+    ${KOKKOS_CONTAINERS_SRCS}
+  )
+
+  target_compile_options(
+    kokkos
+    PUBLIC $<$:${KOKKOS_CXX_FLAGS}>
+  )
+
+  TARGET_LINK_LIBRARIES(
+    kokkos
+    ${KOKKOS_LD_FLAGS}
+    ${KOKKOS_EXTRA_LIBS_LIST}
+  )
+
+  # Install the kokkos library
+  INSTALL (TARGETS kokkos
+           EXPORT KokkosTargets
+           ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+           RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+
+  SET (Kokkos_LIBRARIES_NAMES kokkos)
+
+endif()  # KOKKOS_SEPARATE_LIBS
+
+# Install the kokkos headers
+INSTALL (DIRECTORY
+         EXPORT KokkosTargets
+         ${Kokkos_SOURCE_DIR}/core/src/
+         DESTINATION ${KOKKOS_HEADER_DIR}
+         FILES_MATCHING PATTERN "*.hpp"
+)
+INSTALL (DIRECTORY
+         EXPORT KokkosTargets
+         ${Kokkos_SOURCE_DIR}/containers/src/
+         DESTINATION ${KOKKOS_HEADER_DIR}
+         FILES_MATCHING PATTERN "*.hpp"
+)
+INSTALL (DIRECTORY
+         EXPORT KokkosTargets
+         ${Kokkos_SOURCE_DIR}/algorithms/src/
+         DESTINATION ${KOKKOS_HEADER_DIR}
+         FILES_MATCHING PATTERN "*.hpp"
+)
+
+INSTALL (FILES
+         ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+         DESTINATION ${KOKKOS_HEADER_DIR}
+)
+
+# Add all targets to the build-tree export set
+export(TARGETS ${Kokkos_LIBRARIES_NAMES}
+  FILE "${Kokkos_BINARY_DIR}/KokkosTargets.cmake")
+
+# Export the package for use from the build-tree
+# (this registers the build-tree with a global CMake-registry)
+export(PACKAGE Kokkos)
+
+# Create the KokkosConfig.cmake and KokkosConfigVersion files
+file(RELATIVE_PATH REL_INCLUDE_DIR "${INSTALL_CMAKE_DIR}"
+   "${INSTALL_INCLUDE_DIR}")
+# ... for the build tree
+set(CONF_INCLUDE_DIRS "${Kokkos_SOURCE_DIR}" "${Kokkos_BINARY_DIR}")
+configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
+  "${Kokkos_BINARY_DIR}/KokkosConfig.cmake" @ONLY)
+# ... for the install tree
+set(CONF_INCLUDE_DIRS "\${Kokkos_CMAKE_DIR}/${REL_INCLUDE_DIR}")
+configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
+  "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" @ONLY)
+
+# Install the KokkosConfig.cmake and KokkosConfigVersion.cmake
+install(FILES
+  "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake"
+  DESTINATION "${INSTALL_CMAKE_DIR}")
+
+#This seems not to do anything?
+#message(STATUS "KokkosTargets: " ${KokkosTargets})
+# Install the export set for use with the install-tree
+INSTALL(EXPORT KokkosTargets DESTINATION
+       "${INSTALL_CMAKE_DIR}")
diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake
new file mode 100644
index 0000000000..c0c62ccb6a
--- /dev/null
+++ b/lib/kokkos/cmake/kokkos_functions.cmake
@@ -0,0 +1,345 @@
+################################### FUNCTIONS ##################################
+# List of functions
+#   set_kokkos_cxx_compiler
+#   set_kokkos_cxx_standard
+#   set_kokkos_srcs
+
+#-------------------------------------------------------------------------------
+# function(set_kokkos_cxx_compiler)
+# Sets the following compiler variables that are analogous to the CMAKE_*
+# versions.  We add the ability to detect NVCC (really nvcc_wrapper).
+#   KOKKOS_CXX_COMPILER
+#   KOKKOS_CXX_COMPILER_ID
+#   KOKKOS_CXX_COMPILER_VERSION
+#
+# Inputs:
+#   KOKKOS_ENABLE_CUDA
+#   CMAKE_CXX_COMPILER
+#   CMAKE_CXX_COMPILER_ID
+#   CMAKE_CXX_COMPILER_VERSION
+#
+# Also verifies the compiler version meets the minimum required by Kokkos.
+function(set_kokkos_cxx_compiler)
+  # Since CMake doesn't recognize the nvcc compiler until 3.8, we use our own
+  # version of the CMake variables and detect nvcc ourselves.  Initially set to
+  # the CMake variable values.
+  set(INTERNAL_CXX_COMPILER ${CMAKE_CXX_COMPILER})
+  set(INTERNAL_CXX_COMPILER_ID ${CMAKE_CXX_COMPILER_ID})
+  set(INTERNAL_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION})
+
+  # Check if the compiler is nvcc (which really means nvcc_wrapper).
+  execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
+                  COMMAND grep nvcc
+                  COMMAND wc -l
+                  OUTPUT_VARIABLE INTERNAL_HAVE_COMPILER_NVCC
+                  OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+  string(REGEX REPLACE "^ +" ""
+         INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC})
+
+  if(INTERNAL_HAVE_COMPILER_NVCC)
+    # Set the compiler id to nvcc.  We use the value used by CMake 3.8.
+    set(INTERNAL_CXX_COMPILER_ID NVIDIA)
+
+    # Set nvcc's compiler version.
+    execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
+                    COMMAND grep release
+                    OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION
+                    OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+    string(REGEX MATCH "[0-9]+\.[0-9]+\.[0-9]+$"
+           INTERNAL_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION})
+  endif()
+
+  # Enforce the minimum compilers supported by Kokkos.
+  set(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos.  Required compiler versions:")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    Clang      3.5.2 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    GCC        4.8.4 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    Intel     15.0.2 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    NVCC      7.0.28 or higher")
+  set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n    PGI         17.1 or higher\n")
+
+  if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 3.5.2)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL GNU)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.8.4)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL Intel)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 15.0.2)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 7.0.28)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  elseif(INTERNAL_CXX_COMPILER_ID STREQUAL PGI)
+    if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 17.1)
+      message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+    endif()
+  endif()
+
+  # Enforce that extensions are turned off for nvcc_wrapper.
+  if(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+    if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON)
+      message(FATAL_ERROR "NVCC doesn't support C++ extensions.  Set CMAKE_CXX_EXTENSIONS to OFF in your CMakeLists.txt.")
+    endif()
+  endif()
+
+  if(KOKKOS_ENABLE_CUDA)
+    # Enforce that the compiler can compile CUDA code.
+    if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
+      if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.0.0)
+        message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.")
+      endif()
+    elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+      message(FATAL_ERROR "Invalid compiler for CUDA.  The compiler must be nvcc_wrapper or Clang.")
+    endif()
+  endif()
+
+  set(KOKKOS_CXX_COMPILER ${INTERNAL_CXX_COMPILER} PARENT_SCOPE)
+  set(KOKKOS_CXX_COMPILER_ID ${INTERNAL_CXX_COMPILER_ID} PARENT_SCOPE)
+  set(KOKKOS_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION} PARENT_SCOPE)
+endfunction()
+
+#-------------------------------------------------------------------------------
+# function(set_kokkos_cxx_standard)
+#  Transitively enforces that the appropriate CXX standard compile flags (C++11
+#  or above) are added to targets that use the Kokkos library.  Compile features
+#  are used if possible.  Otherwise, the appropriate flags are added to
+#  KOKKOS_CXX_FLAGS.  Values set by the user to CMAKE_CXX_STANDARD and
+#  CMAKE_CXX_EXTENSIONS are honored.
+#
+# Outputs:
+#   KOKKOS_CXX11_FEATURES
+#   KOKKOS_CXX_FLAGS
+#
+# Inputs:
+#  KOKKOS_CXX_COMPILER
+#  KOKKOS_CXX_COMPILER_ID
+#  KOKKOS_CXX_COMPILER_VERSION
+#
+function(set_kokkos_cxx_standard)
+  # The following table lists the versions of CMake that supports CXX_STANDARD
+  # and the CXX compile features for different compilers.  The versions are
+  # based on CMake documentation, looking at CMake code, and verifying by
+  # testing with specific CMake versions.
+  #
+  #   COMPILER                      CXX_STANDARD     Compile Features
+  #   ---------------------------------------------------------------
+  #   Clang                             3.1                3.1
+  #   GNU                               3.1                3.2
+  #   AppleClang                        3.2                3.2
+  #   Intel                             3.6                3.6
+  #   Cray                              No                 No
+  #   PGI                               No                 No
+  #   XL                                No                 No
+  #
+  # For compiling CUDA code using nvcc_wrapper, we will use the host compiler's
+  # flags for turning on C++11.  Since for compiler ID and versioning purposes
+  # CMake recognizes the host compiler when calling nvcc_wrapper, this just
+  # works.  Both NVCC and nvcc_wrapper only recognize '-std=c++11' which means
+  # that we can only use host compilers for CUDA builds that use those flags.
+  # It also means that extensions (gnu++11) can't be turned on for CUDA builds.
+
+  # Check if we can use compile features.
+  if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL Clang)
+      if(NOT CMAKE_VERSION VERSION_LESS 3.1)
+        set(INTERNAL_USE_COMPILE_FEATURES ON)
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang OR CMAKE_CXX_COMPILER_ID STREQUAL GNU)
+      if(NOT CMAKE_VERSION VERSION_LESS 3.2)
+        set(INTERNAL_USE_COMPILE_FEATURES ON)
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
+      if(NOT CMAKE_VERSION VERSION_LESS 3.6)
+        set(INTERNAL_USE_COMPILE_FEATURES ON)
+      endif()
+    endif()
+  endif()
+
+  if(INTERNAL_USE_COMPILE_FEATURES)
+    # Use the compile features aspect of CMake to transitively cause C++ flags
+    # to populate to user code.
+
+    # I'm using a hack by requiring features that I know force the lowest version
+    # of the compilers we want to support.  Clang 3.3 and later support all of
+    # the C++11 standard.  With CMake 3.8 and higher, we could switch to using
+    # cxx_std_11.
+    set(KOKKOS_CXX11_FEATURES
+        cxx_nonstatic_member_init # Forces GCC 4.7 or later and Intel 14.0 or later.
+        PARENT_SCOPE
+       )
+  else()
+    # CXX compile features are not yet implemented for this combination of
+    # compiler and version of CMake.
+
+    if(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang)
+      # Versions of CMAKE before 3.2 don't support CXX_STANDARD or C++ compile
+      # features for the AppleClang compiler.  Set compiler flags transitively
+      # here such that they trickle down to a call to target_compile_options().
+
+      # The following two blocks of code were copied from
+      # /Modules/Compiler/AppleClang-CXX.cmake from CMake 3.7.2 and then
+      # modified.
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.0)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=gnu++11")
+      endif()
+
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.1)
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++14")
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++14")
+      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.1)
+        # AppleClang 5.0 knows this flag, but does not set a __cplusplus macro
+        # greater than 201103L.
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++1y")
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++1y")
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
+      # Versions of CMAKE before 3.6 don't support CXX_STANDARD or C++ compile
+      # features for the Intel compiler.  Set compiler flags transitively here
+      # such that they trickle down to a call to target_compile_options().
+
+      # The following three blocks of code were copied from
+      # /Modules/Compiler/Intel-CXX.cmake from CMake 3.7.2 and then modified.
+      if("x${CMAKE_CXX_SIMULATE_ID}" STREQUAL "xMSVC")
+        set(_std -Qstd)
+        set(_ext c++)
+      else()
+        set(_std -std)
+        set(_ext gnu++)
+      endif()
+
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.2)
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++14")
+        # TODO: There is no gnu++14 value supported; figure out what to do.
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++14")
+      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.0)
+        set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++1y")
+        # TODO: There is no gnu++14 value supported; figure out what to do.
+        set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++1y")
+      endif()
+
+      if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 13.0)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++11")
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}11")
+      elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 12.1)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++0x")
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}0x")
+      endif()
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL Cray)
+      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the Cray
+      # compiler.  Set compiler options transitively here such that they trickle
+      # down to a call to target_compile_options().
+      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-hstd=c++11")
+      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-hstd=c++11")
+      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-hstd=c++11")
+      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-hstd=c++11")
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL PGI)
+      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the PGI
+      # compiler.  Set compiler options transitively here such that they trickle
+      # down to a call to target_compile_options().
+      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "--c++11")
+      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "--c++11")
+      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "--c++11")
+      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "--c++11")
+    elseif(CMAKE_CXX_COMPILER_ID STREQUAL XL)
+      # CMAKE doesn't support CXX_STANDARD or C++ compile features for the XL
+      # compiler.  Set compiler options transitively here such that they trickle
+      # down to a call to target_compile_options().
+      set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
+      set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=c++11")
+      set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++11")
+      set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=c++11")
+    else()
+      # Assume GNU.  CMAKE_CXX_STANDARD is handled correctly by CMake 3.1 and
+      # above for this compiler.  If the user explicitly requests a C++
+      # standard, CMake takes care of it.  If not, transitively require C++11.
+      if(NOT CMAKE_CXX_STANDARD)
+        set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION ${CMAKE_CXX11_STANDARD_COMPILE_OPTION})
+        set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION ${CMAKE_CXX11_EXTENSION_COMPILE_OPTION})
+      endif()
+    endif()
+
+    # Set the C++ standard info for Kokkos respecting user set values for
+    # CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS.
+    # Only use cxx extension if explicitly requested
+    if(CMAKE_CXX_STANDARD EQUAL 14)
+      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON)
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_EXTENSION_COMPILE_OPTION})
+      else()
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_STANDARD_COMPILE_OPTION})
+      endif()
+    elseif(CMAKE_CXX_STANDARD EQUAL 11)
+      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON)
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
+      else()
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
+      endif()
+    else()
+      # The user didn't explicitly request a standard, transitively require
+      # C++11 respecting CMAKE_CXX_EXTENSIONS.
+      if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL ON)
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
+      else()
+        set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
+      endif()
+    endif()
+
+    set(KOKKOS_CXX_FLAGS ${INTERNAL_CXX_FLAGS} PARENT_SCOPE)
+  endif()
+endfunction()
+
+
+#-------------------------------------------------------------------------------
+# function(set_kokkos_sources)
+# Takes a list of sources for kokkos (e.g., KOKKOS_SRC from Makefile.kokkos and
+# put it into kokkos_generated_settings.cmake) and sorts the files into the subpackages or
+# separate_libraries.  This is core and containers (algorithms is pure header
+# files).
+#
+# Inputs:
+#   KOKKOS_SRC
+# 
+# Outputs:
+#   KOKKOS_CORE_SRCS
+#   KOKKOS_CONTAINERS_SRCS
+#
+function(set_kokkos_srcs)
+  set(opts ) # no-value args
+  set(oneValArgs )
+  set(multValArgs KOKKOS_SRC) # e.g., lists
+  cmake_parse_arguments(IN "${opts}" "${oneValArgs}" "${multValArgs}" ${ARGN})
+
+  foreach(sfile ${IN_KOKKOS_SRC})
+     string(REPLACE "${CMAKE_CURRENT_SOURCE_DIR}/" "" stripfile "${sfile}")
+     string(REPLACE "/" ";" striplist "${stripfile}")
+     list(GET striplist 0 firstdir)
+     if(${firstdir} STREQUAL "core")
+       list(APPEND KOKKOS_CORE_SRCS ${sfile})
+     else()
+       list(APPEND KOKKOS_CONTAINERS_SRCS ${sfile})
+     endif()
+  endforeach()
+  set(KOKKOS_CORE_SRCS ${KOKKOS_CORE_SRCS} PARENT_SCOPE)
+  set(KOKKOS_CONTAINERS_SRCS ${KOKKOS_CONTAINERS_SRCS} PARENT_SCOPE)
+  return()
+endfunction()
+
+# Setting a default value if it is not already set
+macro(set_kokkos_default_default VARIABLE DEFAULT)
+  IF( "${KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT}" STREQUAL "" )
+    IF( "${KOKKOS_ENABLE_${VARIABLE}}" STREQUAL "" )
+      set(KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT ${DEFAULT})
+  #    MESSAGE(WARNING "Set: KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT to ${KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT}")
+    ELSE()
+      set(KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT ${KOKKOS_ENABLE_${VARIABLE}})
+   #   MESSAGE(WARNING "Set: KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT to ${KOKKOS_INTERNAL_ENABLE_${VARIABLE}_DEFAULT}")
+    ENDIF()
+  ENDIF()
+  UNSET(KOKKOS_ENABLE_${VARIABLE} CACHE)
+endmacro()
diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake
new file mode 100644
index 0000000000..f17710a4ce
--- /dev/null
+++ b/lib/kokkos/cmake/kokkos_options.cmake
@@ -0,0 +1,365 @@
+########################## NOTES ###############################################
+#  List the options for configuring kokkos using CMake method of doing it.
+#  These options then get mapped onto KOKKOS_SETTINGS environment variable by
+#  kokkos_settings.cmake.  It is separate to allow other packages to override
+#  these variables (e.g., TriBITS).
+
+########################## AVAILABLE OPTIONS ###################################
+# Use lists for documentation, verification, and programming convenience
+
+# All CMake options of the type KOKKOS_ENABLE_*
+set(KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST)
+list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST
+     Serial
+     OpenMP
+     Pthread
+     Qthread
+     Cuda
+     ROCm
+     HWLOC
+     MEMKIND
+     LIBRT
+     Cuda_Lambda
+     Cuda_Relocatable_Device_Code
+     Cuda_UVM
+     Cuda_LDG_Intrinsic
+     Debug
+     Debug_DualView_Modify_Check
+     Debug_Bounds_Checkt
+     Compiler_Warnings
+     Profiling
+     Profiling_Load_Print
+     Aggressive_Vectorization
+     )
+
+#-------------------------------------------------------------------------------
+#------------------------------- Recognize CamelCase Options ---------------------------
+#-------------------------------------------------------------------------------
+
+foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST})
+  string(TOUPPER ${opt} OPT )
+  IF(DEFINED Kokkos_ENABLE_${opt})
+    IF(DEFINED KOKKOS_ENABLE_${OPT})
+      IF(NOT ("${KOKKOS_ENABLE_${OPT}}" STREQUAL "${Kokkos_ENABLE_${opt}}"))
+        IF(DEFINED KOKKOS_ENABLE_${OPT}_INTERNAL)
+          MESSAGE(WARNING  "Defined both Kokkos_ENABLE_${opt}=[${Kokkos_ENABLE_${opt}}] and KOKKOS_ENABLE_${OPT}=[${KOKKOS_ENABLE_${OPT}}] and they differ! Could be caused by old CMakeCache Variable. Run CMake again and warning should disappear. If not you are truly setting both variables.")
+          IF(NOT ("${Kokkos_ENABLE_${opt}}" STREQUAL "${KOKKOS_ENABLE_${OPT}_INTERNAL}"))
+            UNSET(KOKKOS_ENABLE_${OPT} CACHE)
+            SET(KOKKOS_ENABLE_${OPT} ${Kokkos_ENABLE_${opt}})
+            MESSAGE(WARNING "SET BOTH VARIABLES KOKKOS_ENABLE_${OPT}: ${KOKKOS_ENABLE_${OPT}}")
+          ELSE()
+            SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}})
+          ENDIF()
+        ELSE()
+          MESSAGE(FATAL_ERROR "Defined both Kokkos_ENABLE_${opt}=[${Kokkos_ENABLE_${opt}}] and KOKKOS_ENABLE_${OPT}=[${KOKKOS_ENABLE_${OPT}}] and they differ!")
+        ENDIF()
+      ENDIF()
+    ELSE()
+      SET(KOKKOS_INTERNAL_ENABLE_${OPT}_DEFAULT ${Kokkos_ENABLE_${opt}})
+    ENDIF()
+  ENDIF()
+endforeach()
+
+IF(DEFINED Kokkos_Arch)
+  IF(DEFINED KOKKOS_ARCH)
+    IF(NOT (${KOKKOS_ARCH} STREQUAL "${Kokkos_Arch}"))
+      MESSAGE(FATAL_ERROR "Defined both Kokkos_Arch and KOKKOS_ARCH and they differ!")
+    ENDIF()
+  ELSE()
+    SET(KOKKOS_ARCH ${Kokkos_Arch})
+  ENDIF()
+ENDIF()
+  
+#-------------------------------------------------------------------------------
+# List of possible host architectures.
+#-------------------------------------------------------------------------------
+set(KOKKOS_ARCH_LIST)
+list(APPEND KOKKOS_ARCH_LIST
+     None            # No architecture optimization
+     AMDAVX          # (HOST) AMD chip
+     ARMv80          # (HOST) ARMv8.0 Compatible CPU
+     ARMv81          # (HOST) ARMv8.1 Compatible CPU
+     ARMv8-ThunderX  # (HOST) ARMv8 Cavium ThunderX CPU
+     WSM             # (HOST) Intel Westmere CPU
+     SNB             # (HOST) Intel Sandy/Ivy Bridge CPUs
+     HSW             # (HOST) Intel Haswell CPUs
+     BDW             # (HOST) Intel Broadwell Xeon E-class CPUs
+     SKX             # (HOST) Intel Sky Lake Xeon E-class HPC CPUs (AVX512)
+     KNC             # (HOST) Intel Knights Corner Xeon Phi
+     KNL             # (HOST) Intel Knights Landing Xeon Phi
+     BGQ             # (HOST) IBM Blue Gene Q
+     Power7          # (HOST) IBM POWER7 CPUs
+     Power8          # (HOST) IBM POWER8 CPUs
+     Power9          # (HOST) IBM POWER9 CPUs
+     Kepler          # (GPU) NVIDIA Kepler default (generation CC 3.5)
+     Kepler30        # (GPU) NVIDIA Kepler generation CC 3.0
+     Kepler32        # (GPU) NVIDIA Kepler generation CC 3.2
+     Kepler35        # (GPU) NVIDIA Kepler generation CC 3.5
+     Kepler37        # (GPU) NVIDIA Kepler generation CC 3.7
+     Maxwell         # (GPU) NVIDIA Maxwell default (generation CC 5.0)
+     Maxwell50       # (GPU) NVIDIA Maxwell generation CC 5.0
+     Maxwell52       # (GPU) NVIDIA Maxwell generation CC 5.2
+     Maxwell53       # (GPU) NVIDIA Maxwell generation CC 5.3
+     Pascal60        # (GPU) NVIDIA Pascal generation CC 6.0
+     Pascal61        # (GPU) NVIDIA Pascal generation CC 6.1
+    )
+
+# List of possible device architectures.
+# The case and spelling here needs to match Makefile.kokkos
+set(KOKKOS_DEVICES_LIST)
+# Options: Cuda,ROCm,OpenMP,Pthread,Qthreads,Serial
+list(APPEND KOKKOS_DEVICES_LIST
+    Cuda          # NVIDIA GPU -- see below
+    OpenMP        # OpenMP
+    Pthread       # pthread
+    Qthreads      # qthreads
+    Serial        # serial
+    ROCm          # Relocatable device code
+    )
+
+# List of possible TPLs for Kokkos
+# From Makefile.kokkos: Options: hwloc,librt,experimental_memkind
+set(KOKKOS_USE_TPLS_LIST)
+list(APPEND KOKKOS_USE_TPLS_LIST
+    HWLOC          # hwloc
+    LIBRT          # librt
+    MEMKIND        # experimental_memkind
+    )
+# Map of cmake variables to Makefile variables
+set(KOKKOS_INTERNAL_HWLOC hwloc)
+set(KOKKOS_INTERNAL_LIBRT librt)
+set(KOKKOS_INTERNAL_MEMKIND experimental_memkind)
+
+# List of possible Advanced options
+set(KOKKOS_OPTIONS_LIST)
+list(APPEND KOKKOS_OPTIONS_LIST
+       AGGRESSIVE_VECTORIZATION    
+       DISABLE_PROFILING          
+       DISABLE_DUALVIEW_MODIFY_CHECK
+       ENABLE_PROFILE_LOAD_PRINT   
+    )
+# Map of cmake variables to Makefile variables
+set(KOKKOS_INTERNAL_LDG_INTRINSIC use_ldg)
+set(KOKKOS_INTERNAL_UVM librt)
+set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc)
+
+
+#-------------------------------------------------------------------------------
+# List of possible Options for CUDA
+#-------------------------------------------------------------------------------
+# From Makefile.kokkos: Options: use_ldg,force_uvm,rdc
+set(KOKKOS_CUDA_OPTIONS_LIST)
+list(APPEND KOKKOS_CUDA_OPTIONS_LIST
+    LDG_INTRINSIC              # use_ldg
+    UVM                        # force_uvm
+    RELOCATABLE_DEVICE_CODE    # rdc
+    LAMBDA                     # enable_lambda
+    )
+    
+# Map of cmake variables to Makefile variables
+set(KOKKOS_INTERNAL_LDG_INTRINSIC use_ldg)
+set(KOKKOS_INTERNAL_UVM force_uvm)
+set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc)
+set(KOKKOS_INTERNAL_LAMBDA enable_lambda)
+
+
+#-------------------------------------------------------------------------------
+#------------------------------- Create doc strings ----------------------------
+#-------------------------------------------------------------------------------
+
+set(tmpr "\n       ")
+string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_ARCH_DOCSTR "${KOKKOS_ARCH_LIST}")
+# This would be useful, but we use Foo_ENABLE mechanisms
+#string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_DEVICES_DOCSTR "${KOKKOS_DEVICES_LIST}")
+#string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_USE_TPLS_DOCSTR "${KOKKOS_USE_TPLS_LIST}")
+#string(REPLACE ";" ${tmpr} KOKKOS_INTERNAL_CUDA_OPTIONS_DOCSTR "${KOKKOS_CUDA_OPTIONS_LIST}")
+
+#-------------------------------------------------------------------------------
+#------------------------------- GENERAL OPTIONS -------------------------------
+#-------------------------------------------------------------------------------
+
+# Setting this variable to a value other than "None" can improve host
+# performance by turning on architecture specific code.
+# NOT SET is used to determine if the option is passed in.  It is reset to
+# default "None" down below.
+set(KOKKOS_ARCH "NOT_SET" CACHE STRING 
+      "Optimize for specific host architecture. Options are: ${KOKKOS_INTERNAL_ARCH_DOCSTR}")
+
+# Whether to build separate libraries or now
+set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos.  ON = kokkoscore, kokkoscontainers, and kokkosalgorithms.")
+
+# Qthreads options.
+set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.")
+
+
+#-------------------------------------------------------------------------------
+#------------------------------- KOKKOS_DEVICES --------------------------------
+#-------------------------------------------------------------------------------
+# Figure out default settings
+IF(Trilinos_ENABLE_Kokkos)             
+  set_kokkos_default_default(SERIAL ON)
+  set_kokkos_default_default(PTHREAD OFF)
+  IF(TPL_ENABLE_QTHREAD)
+    set_kokkos_default_default(QTHREADS ${TPL_ENABLE_QTHREAD})
+  ELSE()
+    set_kokkos_default_default(QTHREADS OFF)
+  ENDIF()
+  IF(Trilinos_ENABLE_OpenMP)
+    set_kokkos_default_default(OPENMP ${Trilinos_ENABLE_OpenMP})
+  ELSE()
+    set_kokkos_default_default(OPENMP OFF)
+  ENDIF()
+  IF(TPL_ENABLE_CUDA)
+    set_kokkos_default_default(CUDA ${TPL_ENABLE_CUDA})
+  ELSE()
+    set_kokkos_default_default(CUDA OFF)
+  ENDIF()
+  set_kokkos_default_default(ROCM OFF)
+ELSE()
+  set_kokkos_default_default(SERIAL ON)
+  set_kokkos_default_default(OPENMP OFF)
+  set_kokkos_default_default(PTHREAD OFF)
+  set_kokkos_default_default(QTHREAD OFF)
+  set_kokkos_default_default(CUDA OFF)
+  set_kokkos_default_default(ROCM OFF)
+ENDIF()
+
+# Set which Kokkos backend to use.
+# These are the actual options that define the settings.
+set(KOKKOS_ENABLE_SERIAL ${KOKKOS_INTERNAL_ENABLE_SERIAL_DEFAULT} CACHE BOOL "Whether to enable the Kokkos::Serial device.  This device executes \"parallel\" kernels sequentially on a single CPU thread.  It is enabled by default.  If you disable this device, please enable at least one other CPU device, such as Kokkos::OpenMP or Kokkos::Threads.")
+set(KOKKOS_ENABLE_OPENMP ${KOKKOS_INTERNAL_ENABLE_OPENMP_DEFAULT} CACHE BOOL "Enable OpenMP support in Kokkos." FORCE)
+set(KOKKOS_ENABLE_PTHREAD ${KOKKOS_INTERNAL_ENABLE_PTHREAD_DEFAULT} CACHE BOOL "Enable Pthread support in Kokkos.")
+set(KOKKOS_ENABLE_QTHREADS ${KOKKOS_INTERNAL_ENABLE_QTHREADS_DEFAULT} CACHE BOOL "Enable Qthreads support in Kokkos.")
+set(KOKKOS_ENABLE_CUDA ${KOKKOS_INTERNAL_ENABLE_CUDA_DEFAULT} CACHE BOOL "Enable CUDA support in Kokkos.")
+set(KOKKOS_ENABLE_ROCM ${KOKKOS_INTERNAL_ENABLE_ROCM_DEFAULT} CACHE BOOL "Enable ROCm support in Kokkos.")
+
+
+
+#-------------------------------------------------------------------------------
+#------------------------------- KOKKOS DEBUG and PROFILING --------------------
+#-------------------------------------------------------------------------------
+
+# Debug related options enable compiler warnings
+
+set_kokkos_default_default(DEBUG OFF)
+set(KOKKOS_ENABLE_DEBUG ${KOKKOS_INTERNAL_ENABLE_DEBUG_DEFAULT} CACHE BOOL "Enable Kokkos Debug.")
+
+# From Makefile.kokkos: Advanced Options: 
+#compiler_warnings, aggressive_vectorization, disable_profiling, disable_dualview_modify_check, enable_profile_load_print
+set_kokkos_default_default(COMPILER_WARNINGS OFF)
+set(KOKKOS_ENABLE_COMPILER_WARNINGS ${KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS_DEFAULT} CACHE BOOL "Enable compiler warnings.")
+
+set_kokkos_default_default(DEBUG_DUALVIEW_MODIFY_CHECK OFF)
+set(KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK ${KOKKOS_INTERNAL_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK_DEFAULT} CACHE BOOL "Enable dualview modify check.")
+
+# Enable aggressive vectorization.
+set_kokkos_default_default(AGGRESSIVE_VECTORIZATION OFF)
+set(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ${KOKKOS_INTERNAL_ENABLE_AGGRESSIVE_VECTORIZATION_DEFAULT} CACHE BOOL "Enable aggressive vectorization.")
+
+# Enable profiling.
+set_kokkos_default_default(PROFILING ON)
+set(KOKKOS_ENABLE_PROFILING ${KOKKOS_INTERNAL_ENABLE_PROFILING_DEFAULT} CACHE BOOL "Enable profiling.")
+
+set_kokkos_default_default(PROFILING_LOAD_PRINT OFF)
+set(KOKKOS_ENABLE_PROFILING_LOAD_PRINT ${KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT_DEFAULT} CACHE BOOL "Enable profile load print.")
+
+
+
+
+#-------------------------------------------------------------------------------
+#------------------------------- KOKKOS_USE_TPLS -------------------------------
+#-------------------------------------------------------------------------------
+# Enable hwloc library.
+# Figure out default:
+IF(Trilinos_ENABLE_Kokkos AND TPL_ENABLE_HWLOC)
+  set_kokkos_default_default(HWLOC ON)
+ELSE()
+  set_kokkos_default_default(HWLOC OFF)
+ENDIF()
+set(KOKKOS_ENABLE_HWLOC ${KOKKOS_INTERNAL_ENABLE_HWLOC_DEFAULT} CACHE BOOL "Enable hwloc for better process placement.")
+set(KOKKOS_HWLOC_DIR "" CACHE PATH "Location of hwloc library. (kokkos tpl)")
+
+# Enable memkind library.
+set_kokkos_default_default(MEMKIND OFF)
+set(KOKKOS_ENABLE_MEMKIND ${KOKKOS_INTERNAL_ENABLE_MEMKIND_DEFAULT} CACHE BOOL "Enable memkind. (kokkos tpl)")
+set(KOKKOS_MEMKIND_DIR "" CACHE PATH "Location of memkind library. (kokkos tpl)")
+
+# Enable rt library.
+IF(Trilinos_ENABLE_Kokkos)
+  IF(DEFINED TPL_ENABLE_LIBRT)
+    set_kokkos_default_default(LIBRT ${TPL_ENABLE_LIBRT})
+  ELSE()
+    set_kokkos_default_default(LIBRT OFF)
+  ENDIF()
+ELSE()
+  set_kokkos_default_default(LIBRT ON)
+ENDIF()
+set(KOKKOS_ENABLE_LIBRT ${KOKKOS_INTERNAL_ENABLE_LIBRT_DEFAULT} CACHE BOOL "Enable librt for more precise timer.  (kokkos tpl)")
+
+
+#-------------------------------------------------------------------------------
+#------------------------------- KOKKOS_CUDA_OPTIONS ---------------------------
+#-------------------------------------------------------------------------------
+
+# CUDA options.
+# Set Defaults
+set_kokkos_default_default(CUDA_LDG_INTRINSIC_DEFAULT OFF)
+set_kokkos_default_default(CUDA_UVM_DEFAULT OFF)
+set_kokkos_default_default(CUDA_RELOCATABLE_DEVICE_CODE OFF)
+IF(Trilinos_ENABLE_Kokkos)
+  IF(KOKKOS_ENABLE_CUDA)
+    find_package(CUDA)
+  ENDIF()
+  IF (DEFINED CUDA_VERSION)
+    IF (CUDA_VERSION VERSION_GREATER "7.0")
+      set_kokkos_default_default(CUDA_LAMBDA ON)
+    ELSE()
+      set_kokkos_default_default(CUDA_LAMBDA OFF)
+    ENDIF()
+  ENDIF()
+ELSE()
+  set_kokkos_default_default(CUDA_LAMBDA OFF)
+ENDIF()
+
+# Set actual options
+set(KOKKOS_CUDA_DIR "" CACHE PATH "Location of CUDA library.  Defaults to where nvcc installed.")
+set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC ${KOKKOS_INTERNAL_ENABLE_CUDA_LDG_INTRINSIC_DEFAULT} CACHE BOOL "Enable CUDA LDG. (cuda option)") 
+set(KOKKOS_ENABLE_CUDA_UVM ${KOKKOS_INTERNAL_ENABLE_CUDA_UVM_DEFAULT} CACHE BOOL "Enable CUDA unified virtual memory.")
+set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE ${KOKKOS_INTERNAL_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE_DEFAULT} CACHE BOOL "Enable relocatable device code for CUDA. (cuda option)")
+set(KOKKOS_ENABLE_CUDA_LAMBDA ${KOKKOS_INTERNAL_ENABLE_CUDA_LAMBDA_DEFAULT} CACHE BOOL "Enable lambdas for CUDA. (cuda option)")
+
+
+#-------------------------------------------------------------------------------
+#----------------------- HOST ARCH AND LEGACY TRIBITS --------------------------
+#-------------------------------------------------------------------------------
+
+# This defines the previous legacy TriBITS builds. 
+set(KOKKOS_LEGACY_TRIBITS False)
+IF ("${KOKKOS_ARCH}" STREQUAL "NOT_SET")
+  set(KOKKOS_ARCH "None")
+  IF(KOKKOS_HAS_TRILINOS)
+    set(KOKKOS_LEGACY_TRIBITS True)
+  ENDIF()
+ENDIF()
+IF (KOKKOS_HAS_TRILINOS)
+  IF (KOKKOS_LEGACY_TRIBITS)
+    message(STATUS "Using the legacy tribits build because KOKKOS_ARCH not set")
+  ELSE()
+    message(STATUS "NOT using the legacy tribits build because KOKKOS_ARCH *is* set")
+  ENDIF()
+ENDIF()
+
+#-------------------------------------------------------------------------------
+#----------------------- Set CamelCase Options if they are not yet set ---------
+#-------------------------------------------------------------------------------
+
+foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST})
+  string(TOUPPER ${opt} OPT )
+  UNSET(KOKKOS_ENABLE_${OPT}_INTERNAL CACHE)
+  SET(KOKKOS_ENABLE_${OPT}_INTERNAL ${KOKKOS_ENABLE_${OPT}} CACHE BOOL INTERNAL)
+  IF(DEFINED KOKKOS_ENABLE_${OPT})
+    UNSET(Kokkos_ENABLE_${opt} CACHE)
+    SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}} CACHE BOOL "CamelCase Compatibility setting for KOKKOS_ENABLE_${OPT}")
+  ENDIF()
+endforeach()
+
diff --git a/lib/kokkos/cmake/kokkos_settings.cmake b/lib/kokkos/cmake/kokkos_settings.cmake
new file mode 100644
index 0000000000..850a74a670
--- /dev/null
+++ b/lib/kokkos/cmake/kokkos_settings.cmake
@@ -0,0 +1,257 @@
+########################## NOTES ###############################################
+# This files goal is to take CMake options found in kokkos_options.cmake but 
+# possibly set from elsewhere 
+#   (see: trilinos/cmake/ProjectCOmpilerPostConfig.cmake) 
+# using CMake idioms and map them onto the KOKKOS_SETTINGS variables that gets 
+# passed to the kokkos makefile configuration:
+#  make -f ${CMAKE_SOURCE_DIR}/core/src/Makefile ${KOKKOS_SETTINGS} build-makefile-cmake-kokkos
+# that generates KokkosCore_config.h and kokkos_generated_settings.cmake
+# To understand how to form KOKKOS_SETTINGS, see
+#     /Makefile.kokkos
+
+#-------------------------------------------------------------------------------
+#------------------------------- GENERAL OPTIONS -------------------------------
+#-------------------------------------------------------------------------------
+
+# Ensure that KOKKOS_ARCH is in the ARCH_LIST
+foreach(arch ${KOKKOS_ARCH})
+  list(FIND KOKKOS_ARCH_LIST ${arch} indx)
+  if (indx EQUAL -1)
+    message(FATAL_ERROR "${arch} is not an accepted value for KOKKOS_ARCH."
+      "  Please pick from these choices: ${KOKKOS_INTERNAL_ARCH_DOCSTR}")
+  endif ()
+endforeach()
+
+# KOKKOS_SETTINGS uses KOKKOS_ARCH
+string(REPLACE ";" "," KOKKOS_ARCH "${KOKKOS_ARCH}")
+set(KOKKOS_ARCH ${KOKKOS_ARCH})
+
+# From Makefile.kokkos: Options: yes,no
+if(${KOKKOS_ENABLE_DEBUG})
+  set(KOKKOS_DEBUG yes)
+else()
+  set(KOKKOS_DEBUG no)
+endif()
+
+#------------------------------- KOKKOS_DEVICES --------------------------------
+# Can have multiple devices 
+set(KOKKOS_DEVICESl)
+foreach(devopt ${KOKKOS_DEVICES_LIST})
+  string(TOUPPER ${devopt} devoptuc)
+  if (${KOKKOS_ENABLE_${devoptuc}}) 
+    list(APPEND KOKKOS_DEVICESl ${devopt})
+  endif ()
+endforeach()
+# List needs to be comma-delmitted
+string(REPLACE ";" "," KOKKOS_DEVICES "${KOKKOS_DEVICESl}")
+
+#------------------------------- KOKKOS_OPTIONS --------------------------------
+# From Makefile.kokkos: Options: aggressive_vectorization,disable_profiling
+#compiler_warnings, aggressive_vectorization, disable_profiling, disable_dualview_modify_check, enable_profile_load_print
+
+set(KOKKOS_OPTIONSl)
+if(${KOKKOS_ENABLE_COMPILER_WARNINGS})
+      list(APPEND KOKKOS_OPTIONSl compiler_warnings)
+endif()
+if(${KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION})
+      list(APPEND KOKKOS_OPTIONSl aggressive_vectorization)
+endif()
+if(NOT ${KOKKOS_ENABLE_PROFILING})
+      list(APPEND KOKKOS_OPTIONSl disable_vectorization)
+endif()
+if(NOT ${KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK})
+      list(APPEND KOKKOS_OPTIONSl disable_dualview_modify_check)
+endif()
+if(${KOKKOS_ENABLE_PROFILING_LOAD_PRINT})
+      list(APPEND KOKKOS_OPTIONSl enable_profile_load_print)
+endif()
+# List needs to be comma-delimitted
+string(REPLACE ";" "," KOKKOS_OPTIONS "${KOKKOS_OPTIONSl}")
+
+
+#------------------------------- KOKKOS_USE_TPLS -------------------------------
+# Construct the Makefile options
+set(KOKKOS_USE_TPLSl)
+foreach(tplopt ${KOKKOS_USE_TPLS_LIST})
+  if (${KOKKOS_ENABLE_${tplopt}}) 
+    list(APPEND KOKKOS_USE_TPLSl ${KOKKOS_INTERNAL_${tplopt}})
+  endif ()
+endforeach()
+# List needs to be comma-delimitted
+string(REPLACE ";" "," KOKKOS_USE_TPLS "${KOKKOS_USE_TPLSl}")
+
+
+#------------------------------- KOKKOS_CUDA_OPTIONS ---------------------------
+# Construct the Makefile options
+set(KOKKOS_CUDA_OPTIONS)
+foreach(cudaopt ${KOKKOS_CUDA_OPTIONS_LIST})
+  if (${KOKKOS_ENABLE_CUDA_${cudaopt}})
+    list(APPEND KOKKOS_CUDA_OPTIONSl ${KOKKOS_INTERNAL_${cudaopt}})
+  endif ()
+endforeach()
+# List needs to be comma-delmitted
+string(REPLACE ";" "," KOKKOS_CUDA_OPTIONS "${KOKKOS_CUDA_OPTIONSl}")
+
+#------------------------------- PATH VARIABLES --------------------------------
+#  Want makefile to use same executables specified which means modifying
+#  the path so the $(shell ...) commands in the makefile see the right exec
+#  Also, the Makefile's use FOO_PATH naming scheme for -I/-L construction
+#TODO:  Makefile.kokkos allows this to be overwritten? ROCM_HCC_PATH
+
+set(KOKKOS_INTERNAL_PATHS)
+set(addpathl)
+foreach(kvar "CUDA;QTHREADS;${KOKKOS_USE_TPLS_LIST}")
+  if(${KOKKOS_ENABLE_${kvar}})
+    if(DEFINED KOKKOS_${kvar}_DIR)
+      set(KOKKOS_INTERNAL_PATHS "${KOKKOS_INTERNAL_PATHS} ${kvar}_PATH=${KOKKOS_${kvar}_DIR}")
+      if(IS_DIRECTORY ${KOKKOS_${kvar}_DIR}/bin)
+        list(APPEND addpathl ${KOKKOS_${kvar}_DIR}/bin)
+      endif()
+    endif()
+  endif()
+endforeach()
+# Path env is : delimitted
+string(REPLACE ";" ":" KOKKOS_INTERNAL_ADDTOPATH "${addpathl}")
+
+
+######################### SET KOKKOS_SETTINGS ##################################
+# Set the KOKKOS_SETTINGS String -- this is the primary communication with the
+# makefile configuration.  See Makefile.kokkos
+
+set(KOKKOS_SETTINGS KOKKOS_SRC_PATH=${KOKKOS_SRC_PATH})
+set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_PATH=${KOKKOS_PATH})
+set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} KOKKOS_INSTALL_PATH=${CMAKE_INSTALL_PREFIX})
+
+# Form of KOKKOS_foo=$KOKKOS_foo
+foreach(kvar ARCH;DEVICES;DEBUG;OPTIONS;CUDA_OPTIONS;USE_TPLS)
+  set(KOKKOS_VAR KOKKOS_${kvar})
+  if(DEFINED KOKKOS_${kvar})
+    if (NOT "${${KOKKOS_VAR}}" STREQUAL "")
+      set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${KOKKOS_VAR}=${${KOKKOS_VAR}})
+    endif()
+  endif()
+endforeach()
+
+# Form of VAR=VAL
+#TODO:  Makefile supports MPICH_CXX, OMPI_CXX as well
+foreach(ovar CXX;CXXFLAGS;LDFLAGS)
+  if(DEFINED ${ovar})
+    if (NOT "${${ovar}}" STREQUAL "")
+      set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${ovar}=${${ovar}})
+    endif()
+  endif()
+endforeach()
+
+# Finally, do the paths
+if (NOT "${KOKKOS_INTERNAL_PATHS}" STREQUAL "")
+  set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ${KOKKOS_INTERNAL_PATHS})
+endif()
+if (NOT "${KOKKOS_INTERNAL_ADDTOPATH}" STREQUAL "")
+  set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} PATH=${KOKKOS_INTERNAL_ADDTOPATH}:\${PATH})
+endif()
+
+# Final form that gets passed to make
+set(KOKKOS_SETTINGS env ${KOKKOS_SETTINGS})
+
+
+############################ PRINT CONFIGURE STATUS ############################
+
+if(KOKKOS_CMAKE_VERBOSE)
+  message(STATUS "")
+  message(STATUS "****************** Kokkos Settings ******************")
+  message(STATUS "Execution Spaces")
+
+  if(KOKKOS_ENABLE_CUDA)
+    message(STATUS "  Device Parallel: Cuda")
+  else()
+    message(STATUS "  Device Parallel: None")
+  endif()
+
+  if(KOKKOS_ENABLE_OPENMP)
+    message(STATUS "    Host Parallel: OpenMP")
+  elseif(KOKKOS_ENABLE_PTHREAD)
+    message(STATUS "    Host Parallel: Pthread")
+  elseif(KOKKOS_ENABLE_QTHREADS)
+    message(STATUS "    Host Parallel: Qthreads")
+  else()
+    message(STATUS "    Host Parallel: None")
+  endif()
+
+  if(KOKKOS_ENABLE_SERIAL)
+    message(STATUS "      Host Serial: Serial")
+  else()
+    message(STATUS "      Host Serial: None")
+  endif()
+
+  message(STATUS "")
+  message(STATUS "Architectures:")
+  message(STATUS "    ${KOKKOS_ARCH}")
+
+  message(STATUS "")
+  message(STATUS "Enabled options")
+
+  if(KOKKOS_SEPARATE_LIBS)
+    message(STATUS "  KOKKOS_SEPARATE_LIBS")
+  endif()
+
+  if(KOKKOS_ENABLE_HWLOC)
+    message(STATUS "  KOKKOS_ENABLE_HWLOC")
+  endif()
+
+  if(KOKKOS_ENABLE_MEMKIND)
+    message(STATUS "  KOKKOS_ENABLE_MEMKIND")
+  endif()
+
+  if(KOKKOS_ENABLE_DEBUG)
+    message(STATUS "  KOKKOS_ENABLE_DEBUG")
+  endif()
+
+  if(KOKKOS_ENABLE_PROFILING)
+    message(STATUS "  KOKKOS_ENABLE_PROFILING")
+  endif()
+
+  if(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION)
+    message(STATUS "  KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION")
+  endif()
+
+  if(KOKKOS_ENABLE_CUDA)
+    if(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC)
+      message(STATUS "  KOKKOS_ENABLE_CUDA_LDG_INTRINSIC")
+    endif()
+
+    if(KOKKOS_ENABLE_CUDA_UVM)
+      message(STATUS "  KOKKOS_ENABLE_CUDA_UVM")
+    endif()
+
+    if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
+      message(STATUS "  KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE")
+    endif()
+
+    if(KOKKOS_ENABLE_CUDA_LAMBDA)
+      message(STATUS "  KOKKOS_ENABLE_CUDA_LAMBDA")
+    endif()
+
+    if(KOKKOS_CUDA_DIR)
+      message(STATUS "  KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}")
+    endif()
+  endif()
+
+  if(KOKKOS_QTHREADS_DIR)
+    message(STATUS "  KOKKOS_QTHREADS_DIR: ${KOKKOS_QTHREADS_DIR}")
+  endif()
+
+  if(KOKKOS_HWLOC_DIR)
+    message(STATUS "  KOKKOS_HWLOC_DIR: ${KOKKOS_HWLOC_DIR}")
+  endif()
+
+  if(KOKKOS_MEMKIND_DIR)
+    message(STATUS "  KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}")
+  endif()
+
+  message(STATUS "")
+  message(STATUS "Final kokkos settings variable:")
+  message(STATUS "  ${KOKKOS_SETTINGS}")
+
+  message(STATUS "*****************************************************")
+  message(STATUS "")
+endif()
diff --git a/lib/kokkos/cmake/tribits.cmake b/lib/kokkos/cmake/tribits.cmake
index 0f00f1dd2e..321704a1c8 100644
--- a/lib/kokkos/cmake/tribits.cmake
+++ b/lib/kokkos/cmake/tribits.cmake
@@ -3,10 +3,6 @@ INCLUDE(CTest)
 
 cmake_policy(SET CMP0054 NEW)
 
-IF(NOT DEFINED ${PROJECT_NAME})
-  project(KokkosCMake) 
-ENDIF()
-
 MESSAGE(WARNING "The project name is: ${PROJECT_NAME}")
 
 IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_OpenMP)
@@ -46,26 +42,26 @@ MACRO(PREPEND_GLOBAL_SET VARNAME)
   GLOBAL_SET(${VARNAME} ${ARGN} ${${VARNAME}})
 ENDMACRO()
 
-FUNCTION(REMOVE_GLOBAL_DUPLICATES VARNAME)
-  ASSERT_DEFINED(${VARNAME})
-  IF (${VARNAME})
-    SET(TMP ${${VARNAME}})
-    LIST(REMOVE_DUPLICATES TMP)
-    GLOBAL_SET(${VARNAME} ${TMP})
-  ENDIF()
-ENDFUNCTION()
+#FUNCTION(REMOVE_GLOBAL_DUPLICATES VARNAME)
+#  ASSERT_DEFINED(${VARNAME})
+#  IF (${VARNAME})
+#    SET(TMP ${${VARNAME}})
+#    LIST(REMOVE_DUPLICATES TMP)
+#    GLOBAL_SET(${VARNAME} ${TMP})
+#  ENDIF()
+#ENDFUNCTION()
 
-MACRO(TRIBITS_ADD_OPTION_AND_DEFINE  USER_OPTION_NAME  MACRO_DEFINE_NAME DOCSTRING  DEFAULT_VALUE)
-  MESSAGE(STATUS "TRIBITS_ADD_OPTION_AND_DEFINE: '${USER_OPTION_NAME}' '${MACRO_DEFINE_NAME}' '${DEFAULT_VALUE}'")
-  SET( ${USER_OPTION_NAME} "${DEFAULT_VALUE}" CACHE BOOL "${DOCSTRING}" )
-  IF(NOT ${MACRO_DEFINE_NAME} STREQUAL "")
-    IF(${USER_OPTION_NAME})
-      GLOBAL_SET(${MACRO_DEFINE_NAME} ON)
-    ELSE()
-      GLOBAL_SET(${MACRO_DEFINE_NAME} OFF)
-    ENDIF()
-  ENDIF()
-ENDMACRO()
+#MACRO(TRIBITS_ADD_OPTION_AND_DEFINE  USER_OPTION_NAME  MACRO_DEFINE_NAME DOCSTRING  DEFAULT_VALUE)
+#  MESSAGE(STATUS "TRIBITS_ADD_OPTION_AND_DEFINE: '${USER_OPTION_NAME}' '${MACRO_DEFINE_NAME}' '${DEFAULT_VALUE}'")
+#  SET( ${USER_OPTION_NAME} "${DEFAULT_VALUE}" CACHE BOOL "${DOCSTRING}" )
+#  IF(NOT ${MACRO_DEFINE_NAME} STREQUAL "")
+#    IF(${USER_OPTION_NAME})
+#      GLOBAL_SET(${MACRO_DEFINE_NAME} ON)
+#    ELSE()
+#      GLOBAL_SET(${MACRO_DEFINE_NAME} OFF)
+#    ENDIF()
+#  ENDIF()
+#ENDMACRO()
 
 FUNCTION(TRIBITS_CONFIGURE_FILE  PACKAGE_NAME_CONFIG_FILE)
 
@@ -77,17 +73,20 @@ FUNCTION(TRIBITS_CONFIGURE_FILE  PACKAGE_NAME_CONFIG_FILE)
 
 ENDFUNCTION()
 
-MACRO(TRIBITS_ADD_DEBUG_OPTION)
-  TRIBITS_ADD_OPTION_AND_DEFINE(
-    ${PROJECT_NAME}_ENABLE_DEBUG
-    HAVE_${PROJECT_NAME_UC}_DEBUG
-    "Enable a host of runtime debug checking."
-    OFF
-    )
-ENDMACRO()
+#MACRO(TRIBITS_ADD_DEBUG_OPTION)
+#  TRIBITS_ADD_OPTION_AND_DEFINE(
+#    ${PROJECT_NAME}_ENABLE_DEBUG
+#    HAVE_${PROJECT_NAME_UC}_DEBUG
+#    "Enable a host of runtime debug checking."
+#    OFF
+#    )
+#ENDMACRO()
 
 
 MACRO(TRIBITS_ADD_TEST_DIRECTORIES)
+  message(STATUS "ProjectName: " ${PROJECT_NAME})
+  message(STATUS "Tests: " ${${PROJECT_NAME}_ENABLE_TESTS})
+  
   IF(${${PROJECT_NAME}_ENABLE_TESTS})
     FOREACH(TEST_DIR ${ARGN})
       ADD_SUBDIRECTORY(${TEST_DIR})
@@ -387,17 +386,17 @@ FUNCTION(TRIBITS_TPL_FIND_INCLUDE_DIRS_AND_LIBRARIES TPL_NAME)
 
 ENDFUNCTION()
 
-MACRO(TRIBITS_PROCESS_TPL_DEP_FILE TPL_FILE)
-  GET_FILENAME_COMPONENT(TPL_NAME ${TPL_FILE} NAME_WE)
-  INCLUDE("${TPL_FILE}")
-  IF(TARGET TPL_LIB_${TPL_NAME})
-    MESSAGE(STATUS "Found tpl library: ${TPL_NAME}")
-    SET(TPL_ENABLE_${TPL_NAME} TRUE)
-  ELSE()
-    MESSAGE(STATUS "Tpl library not found: ${TPL_NAME}")
-    SET(TPL_ENABLE_${TPL_NAME} FALSE)
-  ENDIF()
-ENDMACRO()
+#MACRO(TRIBITS_PROCESS_TPL_DEP_FILE TPL_FILE)
+#  GET_FILENAME_COMPONENT(TPL_NAME ${TPL_FILE} NAME_WE)
+#  INCLUDE("${TPL_FILE}")
+#  IF(TARGET TPL_LIB_${TPL_NAME})
+#    MESSAGE(STATUS "Found tpl library: ${TPL_NAME}")
+#    SET(TPL_ENABLE_${TPL_NAME} TRUE)
+#  ELSE()
+#    MESSAGE(STATUS "Tpl library not found: ${TPL_NAME}")
+#    SET(TPL_ENABLE_${TPL_NAME} FALSE)
+#  ENDIF()
+#ENDMACRO()
 
 MACRO(PREPEND_TARGET_SET VARNAME TARGET_NAME TYPE)
   IF(TYPE STREQUAL "REQUIRED")
@@ -475,6 +474,7 @@ MACRO(TRIBITS_SUBPACKAGE NAME)
   SET(PARENT_PACKAGE_NAME ${PACKAGE_NAME})
   SET(PACKAGE_NAME ${PACKAGE_NAME}${NAME})
   STRING(TOUPPER ${PACKAGE_NAME} PACKAGE_NAME_UC)
+  SET(${PACKAGE_NAME}_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR})
 
   ADD_INTERFACE_LIBRARY(PACKAGE_${PACKAGE_NAME})
 
@@ -494,11 +494,11 @@ MACRO(TRIBITS_PACKAGE_DECL NAME)
   SET(${PACKAGE_NAME}_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR})
   STRING(TOUPPER ${PACKAGE_NAME} PACKAGE_NAME_UC)
 
-  SET(TRIBITS_DEPS_DIR "${CMAKE_SOURCE_DIR}/cmake/deps")
-  FILE(GLOB TPLS_FILES "${TRIBITS_DEPS_DIR}/*.cmake")
-  FOREACH(TPL_FILE ${TPLS_FILES})
-    TRIBITS_PROCESS_TPL_DEP_FILE(${TPL_FILE})
-  ENDFOREACH()
+  #SET(TRIBITS_DEPS_DIR "${CMAKE_SOURCE_DIR}/cmake/deps")
+  #FILE(GLOB TPLS_FILES "${TRIBITS_DEPS_DIR}/*.cmake")
+  #FOREACH(TPL_FILE ${TPLS_FILES})
+  #  TRIBITS_PROCESS_TPL_DEP_FILE(${TPL_FILE})
+  #ENDFOREACH()
 
 ENDMACRO()
 
diff --git a/lib/kokkos/config/kokkos-promotion.txt b/lib/kokkos/config/kokkos-promotion.txt
new file mode 100644
index 0000000000..d56298b416
--- /dev/null
+++ b/lib/kokkos/config/kokkos-promotion.txt
@@ -0,0 +1,140 @@
+Summary:
+
+- Step 1: Testing Kokkos itself using test_all_sandia
+
+- Step 2: Testing of Kokkos integrated into Trilinos (config/trilinos-integration/*.sh)
+
+- Step 3: Locally update CHANGELOG, merge into master, edit config/master_history.txt
+
+- Step 4: Locally snapshot new master into corresponding Trilinos branch (develop or temporary), push with checking-test-sems.sh
+
+- Step 5: Push local Kokkos master to GitHub (need Owner approval)
+
+Steps 1, 2, and 4 include testing that may fail. These failures must be fixed either by pull requests to Kokkos develop, or by creating a new Trilinos branch for parts of Trilinos that must be updated. This is what usually takes the most time.
+
+
+// -------------------------------------------------------------------------------- //
+
+
+Step 1: The following should be repeated on enough machines to cover all
+supported compilers. Those machines are:
+
+    kokkos-dev
+    ??? <- TODO: identify other machines
+
+  1.1. Clone kokkos develop branch (or just switch to it)
+
+         git clone -b develop git@github.com:kokkos/kokkos.git
+         cd kokkos
+
+  1.2. Create a testing directory
+
+         mkdir testing
+         cd testing
+
+  1.3. Run the test_all_sandia script with no options to test all compilers
+
+         nohup ../config/test_all_sandia &
+         tail -f nohup.out                   # to watch progress
+
+// -------------------------------------------------------------------------------- //
+
+Step 2:
+  2.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard that are provided in kokkos/config/trilinos-integration. These scripts load their own modules/environment, so don't require preparation. You can run all four at the same time, use separate directories for each.
+
+         mkdir serial
+         cd serial
+         nohup KOKKOS_PATH/config/trilinos-integration/shepard_jenkins_run_script_serial_intel &
+
+  2.2. Compare the compile errors and test failures between updated and pristine versions. There may be compile failures that happen in both, tests that fail in both, and there may be tests that only fail some times (thus, rerun tests manually as needed).
+
+// -------------------------------------------------------------------------------- //
+
+Step 3: This step should be run on kokkos-dev
+
+  3.1. If you don't have a GitHub token already, generate one for yourself (this will give you TOKEN):
+
+       https://github.com/settings/tokens
+
+  3.2. Get a clean copy of the Kokkos develop branch
+
+       git clone -b develop git@github.com:kokkos/kokkos.git
+       cd kokkos
+
+  3.3. Generate the initial changelog. Use the most recent tag as OLDTAG (`git tag -l` can show you all tags). The NEWTAG is the new version number, e.g. "2.04.00". RUN THIS OUTSIDE THE KOKKOS SOURCE TREE!
+
+       module load ruby/2.3.1/gcc/5.3.0
+       gitthub_changelog_generator kokkos/kokkos --token TOKEN --no-pull-requests --include-labels 'InDevelop' --enhancement-labels 'enhancement,Feature Request' --future-release 'NEWTAG' --between-tags 'NEWTAG,OLDTAG'
+       cat CHANGELOG.md
+
+  3.4. Manually cleanup and commit the change log. Pushing to develop requires Owner permission.
+       (Copy the new section from the generated CHANGELOG.md to KOKKOS_PATH/CHANGELOG.md)
+       (Make desired changes to CHANGELOG.md to enhance clarity (remove issues not noteworthy))
+       (Commit and push the CHANGELOG.md to develop)
+
+  3.5. Merge develop into master. DO NOT FAST-FORWARD THE MERGE!!!!
+
+       (From kokkos directory):
+       git checkout master
+       git merge --no-ff origin/develop
+
+  3.6. Update the tag in kokkos/config/master_history.txt
+
+       Tag description: MajorNumber.MinorNumber.WeeksSinceMinorNumberUpdate
+       Tag field widths: #.#.##
+       date description: month:day:year
+       date field widths: ##:##:####
+       master description: SHA1 of previous master commit (use `git log`?)
+       develop description: SHA1 of merged develop branch
+       SHA1 field width: ######## (8 chars)
+
+       # Append to config/master_history.txt:
+
+       tag:  2.03.13    date: 07:27:2017    master: da314444    develop: 29ccb58a
+       
+       git commit --amend -a
+
+
+  3.7. Create the new tag:
+
+       git tag -a #.#.##
+
+         (type the following into the tag message (same as for step 4.3))
+         tag: #.#.##
+         date: mm/dd/yyyy
+         master: sha1
+         develop: sha1
+
+  3.8. DO NOT PUSH YET !!!
+
+
+// -------------------------------------------------------------------------------- //
+
+Step 4: This step can be done on any SEMS machine (e.g. kokkos-dev). Actually, the checkin step requires lots of disk space and RAM. Use ceerws1113 if you have access to it.
+
+  4.1 Clone the Trilinos corresponding branch (or just switch to it)
+
+        git clone -b develop git@github.com:trilinos/Trilinos.git
+        TRILINOS_PATH=$PWD/Trilinos
+
+  4.2 Snapshot Kokkos into Trilinos - this requires python/2.7.9 and that both Trilinos and Kokkos be clean - no untracked or modified files. Run the following outside of the Kokkos and Trilinos source trees.
+
+        module load sems-python/2.7.9
+        python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages
+
+  4.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3)
+
+       cd TRILINOS_PATH
+       mkdir CHECKIN
+       cd CHECKIN
+       nohup ../cmake/std/sems/checkin-test-sems.sh --do-all --push &
+
+  4.4. If there are failures, fix and backtrack. Otherwise, go to next step
+
+// -------------------------------------------------------------------------------- //
+
+Step 5: Push Kokkos master to GitHub (requires Owner permission).
+      
+       cd KOKKOS_PATH
+       git push --follow-tags origin master 
+
diff --git a/lib/kokkos/config/master_history.txt b/lib/kokkos/config/master_history.txt
index cc6f4c97d7..06c3f95a80 100644
--- a/lib/kokkos/config/master_history.txt
+++ b/lib/kokkos/config/master_history.txt
@@ -7,3 +7,8 @@ tag:  2.02.07    date: 12:16:2016    master: 4b4cc4ba    develop: 382c0966
 tag:  2.02.15    date: 02:10:2017    master: 8c64cd93    develop: 28dea8b6
 tag:  2.03.00    date: 04:25:2017    master: 120d9ce7    develop: 015ba641
 tag:  2.03.05    date: 05:27:2017    master: 36b92f43    develop: 79073186
+tag:  2.03.13    date: 07:27:2017    master: da314444    develop: 29ccb58a
+tag:  2.04.00    date: 08:16:2017    master: 54eb75c0    develop: 32fb8ee1
+tag:  2.04.04    date: 09:11:2017    master: 2b7e9c20    develop: 51e7b25a
+tag:  2.04.11    date: 10:28:2017    master: 54a1330a    develop: ed36c017
+tag:  2.5.11     date: 12:15:2017    master: dfe685f4    develop: ec7ad6d8
diff --git a/lib/kokkos/config/nvcc_wrapper b/lib/kokkos/config/nvcc_wrapper
index cb206cf88b..d339da4fcd 100755
--- a/lib/kokkos/config/nvcc_wrapper
+++ b/lib/kokkos/config/nvcc_wrapper
@@ -39,6 +39,12 @@ cuda_args=""
 # Arguments for both NVCC and Host compiler
 shared_args=""
 
+# Argument -c
+compile_arg=""
+
+# Argument -o 
+output_arg=""
+
 # Linker arguments
 xlinker_args=""
 
@@ -66,6 +72,7 @@ dry_run=0
 
 # Skip NVCC compilation and use host compiler directly
 host_only=0
+host_only_args=""
 
 # Enable workaround for CUDA 6.5 for pragma ident 
 replace_pragma_ident=0
@@ -78,6 +85,14 @@ temp_dir=${TMPDIR:-/tmp}
 # Check if we have an optimization argument already
 optimization_applied=0
 
+# Check if we have -std=c++X  or --std=c++X already
+stdcxx_applied=0
+
+# Run nvcc a second time to generate dependencies if needed
+depfile_separate=0
+depfile_output_arg=""
+depfile_target_arg=""
+
 #echo "Arguments: $# $@"
 
 while [ $# -gt 0 ]
@@ -109,12 +124,31 @@ do
     fi
     ;;
   #Handle shared args (valid for both nvcc and the host compiler)
-  -D*|-c|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared)
+  -D*|-I*|-L*|-l*|-g|--help|--version|-E|-M|-shared)
     shared_args="$shared_args $1"
     ;;
-  #Handle shared args that have an argument
-  -o|-MT)
-    shared_args="$shared_args $1 $2"
+  #Handle compilation argument
+  -c)
+    compile_arg="$1"
+    ;;
+  #Handle output argument
+  -o)
+    output_arg="$output_arg $1 $2"
+    shift
+    ;;
+  # Handle depfile arguments.  We map them to a separate call to nvcc.
+  -MD|-MMD)
+    depfile_separate=1
+    host_only_args="$host_only_args $1"
+    ;;
+  -MF)
+    depfile_output_arg="-o $2"
+    host_only_args="$host_only_args $1 $2"
+    shift
+    ;;
+  -MT)
+    depfile_target_arg="$1 $2"
+    host_only_args="$host_only_args $1 $2"
     shift
     ;;
   #Handle known nvcc args
@@ -130,16 +164,25 @@ do
     cuda_args="$cuda_args $1 $2"
     shift
     ;;
-  #Handle c++11 setting
-  --std=c++11|-std=c++11)
-    shared_args="$shared_args $1"
+  #Handle c++11
+  --std=c++11|-std=c++11|--std=c++14|-std=c++14|--std=c++1z|-std=c++1z)
+    if [ $stdcxx_applied -eq 1 ]; then
+       echo "nvcc_wrapper - *warning* you have set multiple optimization flags (-std=c++1* or --std=c++1*), only the first is used because nvcc can only accept a single std setting"
+    else
+       shared_args="$shared_args $1"
+       stdcxx_applied=1
+    fi
     ;;
+
   #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98
   -std=c++98|--std=c++98)
     ;;
   #strip of pedantic because it produces endless warnings about #LINE added by the preprocessor
   -pedantic|-Wpedantic|-ansi)
     ;;
+  #strip of -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C"
+  -Woverloaded-virtual)
+    ;;
   #strip -Xcompiler because we add it
   -Xcompiler)
     if [ $first_xcompiler_arg -eq 1 ]; then
@@ -190,7 +233,7 @@ do
     object_files_xlinker="$object_files_xlinker -Xlinker $1"
     ;;
   #Handle object files which always need to use "-Xlinker": -x cu applies to all input files, so give them to linker, except if only linking
-  *.dylib)
+  @*|*.dylib)
     object_files="$object_files -Xlinker $1"
     object_files_xlinker="$object_files_xlinker -Xlinker $1"
     ;;
@@ -230,7 +273,7 @@ if [ $first_xcompiler_arg -eq 0 ]; then
 fi
 
 #Compose host only command
-host_command="$host_compiler $shared_args $xcompiler_args $host_linker_args $shared_versioned_libraries_host"
+host_command="$host_compiler $shared_args $host_only_args $compile_arg $output_arg $xcompiler_args $host_linker_args $shared_versioned_libraries_host"
 
 #nvcc does not accept '#pragma ident SOME_MACRO_STRING' but it does accept '#ident SOME_MACRO_STRING'
 if [ $replace_pragma_ident -eq 1 ]; then
@@ -262,10 +305,21 @@ else
   host_command="$host_command $object_files"
 fi
 
+if [ $depfile_separate -eq 1 ]; then
+  # run nvcc a second time to generate dependencies (without compiling)
+  nvcc_depfile_command="$nvcc_command -M $depfile_target_arg $depfile_output_arg"
+else
+  nvcc_depfile_command=""
+fi
+
+nvcc_command="$nvcc_command $compile_arg $output_arg"
+
 #Print command for dryrun
 if [ $dry_run -eq 1 ]; then
   if [ $host_only -eq 1 ]; then
     echo $host_command
+  elif [ -n "$nvcc_depfile_command" ]; then
+    echo $nvcc_command "&&" $nvcc_depfile_command
   else
     echo $nvcc_command
   fi
@@ -275,6 +329,8 @@ fi
 #Run compilation command
 if [ $host_only -eq 1 ]; then
   $host_command
+elif [ -n "$nvcc_depfile_command" ]; then
+  $nvcc_command && $nvcc_depfile_command
 else
   $nvcc_command
 fi
diff --git a/lib/kokkos/config/query_cuda_arch.cpp b/lib/kokkos/config/query_cuda_arch.cpp
new file mode 100644
index 0000000000..383f04e34e
--- /dev/null
+++ b/lib/kokkos/config/query_cuda_arch.cpp
@@ -0,0 +1,24 @@
+#include 
+#include 
+int main()
+{
+	cudaDeviceProp prop;
+  const cudaError_t err_code = cudaGetDeviceProperties(&prop, 0);
+  if (cudaSuccess != err_code) {
+		fprintf(stderr,"cudaGetDeviceProperties failed: %s\n", cudaGetErrorString(err_code));
+		return -1;
+	}
+  switch (prop.major) {
+    case 3:
+      printf("Kepler"); break;
+    case 5:
+      printf("Maxwell"); break;
+    case 6:
+      printf("Pascal"); break;
+    default:
+      fprintf(stderr, "Unspported Device %d%d\n", (int)prop.major, (int)prop.minor);
+      return -1;
+  }
+  printf("%d%d\n", (int)prop.major, (int)prop.minor);
+  return 0;
+}
diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia
index 8e1246bf8b..660ab91ff5 100755
--- a/lib/kokkos/config/test_all_sandia
+++ b/lib/kokkos/config/test_all_sandia
@@ -16,12 +16,12 @@ if [[ "$HOSTNAME" =~ (white|ride).* ]]; then
   MACHINE=white
 elif [[ "$HOSTNAME" =~ .*bowman.* ]]; then
   MACHINE=bowman
-elif [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name
+elif [[ "$HOSTNAME" =~ n.* ]]; then # Warning: very generic name
   if [[ "$PROCESSOR" = "aarch64" ]]; then
     MACHINE=sullivan
-  else
-    MACHINE=shepard
   fi
+elif [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name
+    MACHINE=shepard
 elif [[ "$HOSTNAME" =~ apollo ]]; then
   MACHINE=apollo
 elif [[ "$HOSTNAME" =~ sullivan ]]; then
@@ -45,7 +45,8 @@ GCC_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits
 IBM_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
 CLANG_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
 INTEL_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
-CUDA_WARNING_FLAGS=""
+CUDA_WARNING_FLAGS="-Wall,-Wshadow,-pedantic,-Werror,-Wsign-compare,-Wtype-limits,-Wuninitialized"
+PGI_WARNING_FLAGS=""
 
 # Default. Machine specific can override.
 DEBUG=False
@@ -61,6 +62,8 @@ SPOT_CHECK=False
 
 PRINT_HELP=False
 OPT_FLAG=""
+CXX_FLAGS_EXTRA=""
+LD_FLAGS_EXTRA=""
 KOKKOS_OPTIONS=""
 
 #
@@ -111,6 +114,12 @@ do
     --with-cuda-options*)
       KOKKOS_CUDA_OPTIONS="--with-cuda-options=${key#*=}"
       ;;
+    --cxxflags-extra*)
+      CXX_FLAGS_EXTRA="${key#*=}"
+      ;;
+    --ldflags-extra*)
+      LD_FLAGS_EXTRA="${key#*=}"
+      ;;
     --help*)
       PRINT_HELP=True
       ;;
@@ -150,19 +159,21 @@ if [ "$MACHINE" = "sems" ]; then
 
   if [ "$SPOT_CHECK" = "True" ]; then
     # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS"
-               "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
-               "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
+    COMPILERS=("gcc/5.3.0 $BASE_MODULE_LIST "OpenMP" g++ $GCC_WARNING_FLAGS"
+               "gcc/6.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
+               "intel/17.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
                "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
                "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
     )
   else
     # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "intel/14.0.4 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+    COMPILERS=("gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+               "intel/16.0.3 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
@@ -180,6 +191,7 @@ elif [ "$MACHINE" = "white" ]; then
   BASE_MODULE_LIST="/"
   IBM_MODULE_LIST="/xl/"
   CUDA_MODULE_LIST="/,gcc/5.4.0"
+  CUDA_MODULE_LIST2="/,gcc/6.3.0,ibm/xl/13.1.6-BETA"
 
   # Don't do pthread on white.
   GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial"
@@ -188,6 +200,7 @@ elif [ "$MACHINE" = "white" ]; then
   COMPILERS=("gcc/5.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
              "ibm/13.1.3 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
              "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+             "cuda/9.0.103 $CUDA_MODULE_LIST2 $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
   )
 
   if [ -z "$ARCH_FLAG" ]; then
@@ -206,8 +219,9 @@ elif [ "$MACHINE" = "bowman" ]; then
   OLD_INTEL_BUILD_LIST="Pthread,Serial,Pthread_Serial"
 
   # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("intel/16.2.181 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-             "intel/17.0.098 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+  COMPILERS=("intel/16.4.258 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+             "intel/17.2.174 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+             "intel/18.0.128 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
   )
 
   if [ -z "$ARCH_FLAG" ]; then
@@ -237,13 +251,13 @@ elif [ "$MACHINE" = "shepard" ]; then
   SKIP_HWLOC=True
   export SLURM_TASKS_PER_NODE=32
 
-  BASE_MODULE_LIST="/compilers/"
-
-  OLD_INTEL_BUILD_LIST="Pthread,Serial,Pthread_Serial"
+  BASE_MODULE_LIST="/"
+  BASE_MODULE_LIST_INTEL="/compilers/"
 
   # Format: (compiler module-list build-list exe-name warning-flag)
-  COMPILERS=("intel/16.2.181 $BASE_MODULE_LIST $OLD_INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-             "intel/17.0.098 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+  COMPILERS=("intel/17.4.196 $BASE_MODULE_LIST_INTEL $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+             "intel/18.0.128 $BASE_MODULE_LIST_INTEL $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+             "pgi/17.10.0 $BASE_MODULE_LIST $GCC_BUILD_LIST pgc++ $PGI_WARNING_FLAGS"
   )
 
   if [ -z "$ARCH_FLAG" ]; then
@@ -276,26 +290,25 @@ elif [ "$MACHINE" = "apollo" ]; then
 
   if [ "$SPOT_CHECK" = "True" ]; then
     # Format: (compiler module-list build-list exe-name warning-flag)
-    COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS"
+    COMPILERS=("gcc/4.8.4 $BASE_MODULE_LIST "OpenMP,Pthread" g++ $GCC_WARNING_FLAGS"
                "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
                "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
-               "clang/head $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS"
+               "clang/4.0.0 $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS"
                "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
     )
   else
     # Format: (compiler module-list build-list exe-name warning-flag)
     COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "clang/head $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
+               "clang/4.0.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
                "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS"
-               "gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "gcc/4.9.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
-               "intel/14.0.4 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+               "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "clang/3.5.2 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
@@ -332,6 +345,8 @@ if [ "$PRINT_HELP" = "True" ]; then
   echo "--dry-run: Just print what would be executed"
   echo "--build-only: Just do builds, don't run anything"
   echo "--opt-flag=FLAG: Optimization flag (default: -O3)"
+  echo "--cxxflags-extra=FLAGS: Extra flags to be added to CXX_FLAGS"
+  echo "--ldflags-extra=FLAGS: Extra flags to be added to LD_FLAGS"
   echo "--arch=ARCHITECTURE: overwrite architecture flags"
   echo "--with-cuda-options=OPT: set KOKKOS_CUDA_OPTIONS"
   echo "--build-list=BUILD,BUILD,BUILD..."
@@ -357,14 +372,14 @@ if [ "$PRINT_HELP" = "True" ]; then
   echo "  Run all gcc tests"
   echo "  % test_all_sandia gcc"
   echo ""
-  echo "  Run all gcc/4.7.2 and all intel tests"
-  echo "  % test_all_sandia gcc/4.7.2 intel"
+  echo "  Run all gcc/4.8.4 and all intel tests"
+  echo "  % test_all_sandia gcc/4.8.4 intel"
   echo ""
   echo "  Run all tests in debug"
   echo "  % test_all_sandia --debug"
   echo ""
-  echo "  Run gcc/4.7.2 and only do OpenMP and OpenMP_Serial builds"
-  echo "  % test_all_sandia gcc/4.7.2 --build-list=OpenMP,OpenMP_Serial"
+  echo "  Run gcc/4.8.4 and only do OpenMP and OpenMP_Serial builds"
+  echo "  % test_all_sandia gcc/4.8.4 --build-list=OpenMP,OpenMP_Serial"
   echo ""
   echo "If you want to kill the tests, do:"
   echo "  hit ctrl-z"
@@ -562,10 +577,15 @@ single_build_and_test() {
   if [[ "$build_type" = *debug* ]]; then
     local extra_args="$extra_args --debug"
     local cxxflags="-g $compiler_warning_flags"
+    local ldflags="-g"
   else
     local cxxflags="$OPT_FLAG $compiler_warning_flags"
+    local ldflags="${OPT_FLAG}"
   fi
 
+  local cxxflags="${cxxflags} ${CXX_FLAGS_EXTRA}"
+  local ldflags="${ldflags} ${LD_FLAGS_EXTRA}"
+
   if [[ "$KOKKOS_CUDA_OPTIONS" != "" ]]; then
     local extra_args="$extra_args $KOKKOS_CUDA_OPTIONS"
   fi
@@ -582,9 +602,9 @@ single_build_and_test() {
       run_cmd ls fake_problem >& ${desc}.configure.log || { report_and_log_test_result 1 $desc configure && return 0; }
     fi
   else
-    run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
+    run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
     local -i build_start_time=$(date +%s)
-    run_cmd make build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; }
+    run_cmd make -j 32 build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; }
     local -i build_end_time=$(date +%s)
     comment="build_time=$(($build_end_time-$build_start_time))"
 
diff --git a/lib/kokkos/config/trilinos-integration/checkin-test b/lib/kokkos/config/trilinos-integration/checkin-test
index 92a1b1c068..ffb565fcbb 100644
--- a/lib/kokkos/config/trilinos-integration/checkin-test
+++ b/lib/kokkos/config/trilinos-integration/checkin-test
@@ -1,4 +1,4 @@
 module purge
-module load sems-env sems-gcc/4.9.3 sems-openmpi/1.10.1 sems-hdf5/1.8.12/parallel sems-netcdf/4.3.2/parallel sems-python/2.7.9 sems-zlib/1.2.8/base sems-cmake/3.5.2 sems-parmetis/4.0.3/64bit_parallel sems-scotch/6.0.3/nopthread_64bit_parallel sems-boost/1.59.0/base
+module load sems-env sems-gcc/4.9.3 sems-openmpi/1.10.1 sems-hdf5/1.8.12/parallel sems-netcdf/4.3.2/parallel sems-python/2.7.9 sems-zlib/1.2.8/base sems-cmake/3.5.2 sems-parmetis/4.0.3/64bit_parallel sems-scotch/6.0.3/nopthread_64bit_parallel sems-boost/1.63.0/base sems-yaml_cpp sems-superlu
 
 #Run Trilinos CheckinTest
diff --git a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
index 23968e8c0f..f122a1b36f 100755
--- a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
+++ b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
@@ -1,6 +1,6 @@
 #!/bin/bash -el
 ulimit -c 0
-module load devpack/openmpi/1.10.0/intel/16.1.056/cuda/none 
+module load devpack/openmpi/2.1.1/intel/17.4.196/cuda/none
 
 KOKKOS_BRANCH=$1
 TRILINOS_UPDATE_BRANCH=$2
@@ -28,14 +28,14 @@ export JENKINS_DO_PTHREAD=ON
 export JENKINS_DO_SERIAL=OFF
 export JENKINS_DO_COMPLEX=OFF
 
-export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
-export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_C_FLAG="-xCORE-AVX2 -mkl"
 export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
 export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
 
 export JENKINS_DO_TESTS=ON
 export JENKINS_DO_EXAMPLES=ON
-export JENKINS_DO_SHARED=OFF
+export JENKINS_DO_SHARED=ON
 
 export QUEUE=haswell
 
diff --git a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
index 964de3a002..f9b2200a43 100755
--- a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
+++ b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
@@ -1,6 +1,6 @@
 #!/bin/bash -el
 ulimit -c 0
-module load devpack/openmpi/1.10.0/intel/16.1.056/cuda/none 
+module load devpack/openmpi/2.1.1/intel/17.4.196/cuda/none
 
 KOKKOS_BRANCH=$1
 TRILINOS_UPDATE_BRANCH=$2
@@ -28,14 +28,14 @@ export JENKINS_DO_PTHREAD=OFF
 export JENKINS_DO_SERIAL=ON
 export JENKINS_DO_COMPLEX=ON
 
-export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
-export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_C_FLAG="-xCORE-AVX2 -mkl"
 export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
 export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
 
 export JENKINS_DO_TESTS=ON
 export JENKINS_DO_EXAMPLES=ON
-export JENKINS_DO_SHARED=OFF
+export JENKINS_DO_SHARED=ON
 
 export QUEUE=haswell
 
diff --git a/lib/kokkos/containers/CMakeLists.txt b/lib/kokkos/containers/CMakeLists.txt
index 894935fa01..c37aa3e3e2 100644
--- a/lib/kokkos/containers/CMakeLists.txt
+++ b/lib/kokkos/containers/CMakeLists.txt
@@ -2,7 +2,10 @@
 
 TRIBITS_SUBPACKAGE(Containers)
 
-ADD_SUBDIRECTORY(src)
+
+IF(KOKKOS_HAS_TRILINOS)
+  ADD_SUBDIRECTORY(src)
+ENDIF()
 
 TRIBITS_ADD_TEST_DIRECTORIES(unit_tests)
 TRIBITS_ADD_TEST_DIRECTORIES(performance_tests)
diff --git a/lib/kokkos/containers/performance_tests/CMakeLists.txt b/lib/kokkos/containers/performance_tests/CMakeLists.txt
index 403ac746f6..1203a8bd81 100644
--- a/lib/kokkos/containers/performance_tests/CMakeLists.txt
+++ b/lib/kokkos/containers/performance_tests/CMakeLists.txt
@@ -3,6 +3,14 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
 INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR})
 INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src )
 
+IF(NOT KOKKOS_HAS_TRILINOS)
+  IF(KOKKOS_SEPARATE_LIBS)
+    set(TEST_LINK_TARGETS kokkoscore)
+  ELSE()
+    set(TEST_LINK_TARGETS kokkos)
+  ENDIF()
+ENDIF()
+
 SET(SOURCES
   TestMain.cpp 
   TestCuda.cpp
@@ -24,7 +32,7 @@ TRIBITS_ADD_EXECUTABLE(
   PerfTestExec
   SOURCES ${SOURCES}
   COMM serial mpi
-  TESTONLYLIBS kokkos_gtest
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 
 TRIBITS_ADD_TEST(
diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile
index edaaf1ee51..ebed75ccd6 100644
--- a/lib/kokkos/containers/performance_tests/Makefile
+++ b/lib/kokkos/containers/performance_tests/Makefile
@@ -15,7 +15,8 @@ endif
 
 CXXFLAGS = -O3
 LINK ?= $(CXX)
-LDFLAGS ?= -lpthread
+LDFLAGS ?=
+override LDFLAGS += -lpthread
 
 include $(KOKKOS_PATH)/Makefile.kokkos
 
@@ -30,6 +31,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 	TEST_TARGETS += test-cuda
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+	OBJ_ROCM = TestROCm.o TestMain.o gtest-all.o
+	TARGETS += KokkosContainers_PerformanceTest_ROCm
+	TEST_TARGETS += test-rocm
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
 	OBJ_THREADS = TestThreads.o TestMain.o gtest-all.o
 	TARGETS += KokkosContainers_PerformanceTest_Threads
@@ -45,6 +52,9 @@ endif
 KokkosContainers_PerformanceTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Cuda
 
+KokkosContainers_PerformanceTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_ROCm
+
 KokkosContainers_PerformanceTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Threads
 
@@ -54,13 +64,15 @@ KokkosContainers_PerformanceTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
 test-cuda: KokkosContainers_PerformanceTest_Cuda
 	./KokkosContainers_PerformanceTest_Cuda
 
+test-rocm: KokkosContainers_PerformanceTest_ROCm
+	./KokkosContainers_PerformanceTest_ROCm
+
 test-threads: KokkosContainers_PerformanceTest_Threads
 	./KokkosContainers_PerformanceTest_Threads
 
 test-openmp: KokkosContainers_PerformanceTest_OpenMP
 	./KokkosContainers_PerformanceTest_OpenMP
 
-
 build_all: $(TARGETS)
 
 test: $(TEST_TARGETS)
diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
index 4c0ccb6b88..ced74c6f51 100644
--- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
+++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
@@ -180,8 +180,8 @@ void test_dynrankview_op_perf( const int par_size )
 
   typedef DeviceType execution_space;
   typedef typename execution_space::size_type size_type;
-  const size_type dim2 = 90;
-  const size_type dim3 = 30;
+  const size_type dim_2 = 90;
+  const size_type dim_3 = 30;
 
   double elapsed_time_view = 0;
   double elapsed_time_compview = 0;
@@ -191,7 +191,7 @@ void test_dynrankview_op_perf( const int par_size )
   double elapsed_time_compdrview = 0;
   Kokkos::Timer timer;
   {
-    Kokkos::View testview("testview",par_size,dim2,dim3);
+    Kokkos::View testview("testview",par_size,dim_2,dim_3);
     typedef InitViewFunctor FunctorType;
 
     timer.reset();
@@ -220,7 +220,7 @@ void test_dynrankview_op_perf( const int par_size )
     std::cout << " Strided View time (init only): " << elapsed_time_strideview << std::endl;
   }
   {
-    Kokkos::View testview("testview",par_size,dim2,dim3,1,1,1,1);
+    Kokkos::View testview("testview",par_size,dim_2,dim_3,1,1,1,1);
     typedef InitViewRank7Functor FunctorType;
 
     timer.reset();
@@ -231,7 +231,7 @@ void test_dynrankview_op_perf( const int par_size )
     std::cout << " View Rank7 time (init only): " << elapsed_time_view_rank7 << std::endl;
   }
   {
-    Kokkos::DynRankView testdrview("testdrview",par_size,dim2,dim3);
+    Kokkos::DynRankView testdrview("testdrview",par_size,dim_2,dim_3);
     typedef InitDynRankViewFunctor FunctorType;
 
     timer.reset();
diff --git a/lib/kokkos/containers/performance_tests/TestMain.cpp b/lib/kokkos/containers/performance_tests/TestMain.cpp
index f952ab3db5..1224af7cdb 100644
--- a/lib/kokkos/containers/performance_tests/TestMain.cpp
+++ b/lib/kokkos/containers/performance_tests/TestMain.cpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include 
+#include 
+
+#include 
 
 int main(int argc, char *argv[]) {
   ::testing::InitGoogleTest(&argc,argv);
diff --git a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
index b674ec4a74..012f45bab7 100644
--- a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
@@ -54,6 +54,7 @@
 #include 
 
 #include 
+#include 
 
 #include 
 #include 
@@ -69,30 +70,13 @@ protected:
   {
     std::cout << std::setprecision(5) << std::scientific;
 
-    unsigned num_threads = 4;
-
-    if (Kokkos::hwloc::available()) {
-      num_threads = Kokkos::hwloc::get_available_numa_count()
-                    * Kokkos::hwloc::get_available_cores_per_numa()
-                    * Kokkos::hwloc::get_available_threads_per_core()
-                    ;
-
-    }
-
-    std::cout << "OpenMP: " << num_threads << std::endl;
-
-    Kokkos::OpenMP::initialize( num_threads );
-
-    std::cout << "available threads: " << omp_get_max_threads() << std::endl;
+    Kokkos::OpenMP::initialize();
+    Kokkos::OpenMP::print_configuration( std::cout );
   }
 
   static void TearDownTestCase()
   {
     Kokkos::OpenMP::finalize();
-
-    omp_set_num_threads(1);
-
-    ASSERT_EQ( 1 , omp_get_max_threads() );
   }
 };
 
@@ -139,6 +123,18 @@ TEST_F( openmp, unordered_map_performance_far)
   Perf::run_performance_tests(base_file_name.str());
 }
 
+TEST_F( openmp, scatter_view)
+{
+  std::cout << "ScatterView data-duplicated test:\n";
+  Perf::test_scatter_view(10, 1000 * 1000);
+//std::cout << "ScatterView atomics test:\n";
+//Perf::test_scatter_view(10, 1000 * 1000);
+}
+
 } // namespace test
 #else
 void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTOPENMP_PREVENT_EMPTY_LINK_ERROR() {}
diff --git a/lib/kokkos/containers/performance_tests/TestROCm.cpp b/lib/kokkos/containers/performance_tests/TestROCm.cpp
new file mode 100644
index 0000000000..6647d23065
--- /dev/null
+++ b/lib/kokkos/containers/performance_tests/TestROCm.cpp
@@ -0,0 +1,113 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#if defined( KOKKOS_ENABLE_ROCM )
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+#include 
+
+#include 
+
+#include 
+
+#include 
+
+#include 
+
+#include 
+
+namespace Performance {
+
+class rocm : public ::testing::Test {
+protected:
+  static void SetUpTestCase()
+  {
+    std::cout << std::setprecision(5) << std::scientific;
+    Kokkos::HostSpace::execution_space::initialize();
+    Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) );
+  }
+  static void TearDownTestCase()
+  {
+    Kokkos::Experimental::ROCm::finalize();
+    Kokkos::HostSpace::execution_space::finalize();
+  }
+};
+#if 0
+// issue 1089
+TEST_F( rocm, dynrankview_perf )
+{
+  std::cout << "ROCm" << std::endl;
+  std::cout << " DynRankView vs View: Initialization Only " << std::endl;
+  test_dynrankview_op_perf( 40960 );
+}
+
+TEST_F( rocm, global_2_local)
+{
+  std::cout << "ROCm" << std::endl;
+  std::cout << "size, create, generate, fill, find" << std::endl;
+  for (unsigned i=Performance::begin_id_size; i<=Performance::end_id_size; i *= Performance::id_step)
+    test_global_to_local_ids(i);
+}
+
+#endif
+TEST_F( rocm, unordered_map_performance_near)
+{
+  Perf::run_performance_tests("rocm-near");
+}
+
+TEST_F( rocm, unordered_map_performance_far)
+{
+  Perf::run_performance_tests("rocm-far");
+}
+
+}
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTROCM_PREVENT_EMPTY_LINK_ERROR() {}
+#endif  /* #if defined( KOKKOS_ENABLE_ROCM ) */
diff --git a/lib/kokkos/containers/performance_tests/TestScatterView.hpp b/lib/kokkos/containers/performance_tests/TestScatterView.hpp
new file mode 100644
index 0000000000..4fd69173c0
--- /dev/null
+++ b/lib/kokkos/containers/performance_tests/TestScatterView.hpp
@@ -0,0 +1,113 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_SCATTER_VIEW_HPP
+#define KOKKOS_TEST_SCATTER_VIEW_HPP
+
+#include 
+#include 
+
+namespace Perf {
+
+template 
+void test_scatter_view(int m, int n)
+{
+  Kokkos::View original_view("original_view", n);
+  {
+    auto scatter_view = Kokkos::Experimental::create_scatter_view
+      < Kokkos::Experimental::ScatterSum
+      , duplication
+      , contribution
+      > (original_view);
+    Kokkos::Experimental::UniqueToken<
+      ExecSpace, Kokkos::Experimental::UniqueTokenScope::Global>
+      unique_token{ExecSpace()};
+  //auto internal_view = scatter_view.internal_view;
+    auto policy = Kokkos::RangePolicy(0, n);
+    for (int foo = 0; foo < 5; ++foo) {
+    {
+      auto num_threads = unique_token.size();
+      std::cout << "num_threads " << num_threads << '\n';
+      Kokkos::View hand_coded_duplicate_view("hand_coded_duplicate", num_threads, n);
+      auto f2 = KOKKOS_LAMBDA(int i) {
+        auto thread_id = unique_token.acquire();
+        for (int j = 0; j < 10; ++j) {
+          auto k = (i + j) % n;
+          hand_coded_duplicate_view(thread_id, k, 0) += 4.2;
+          hand_coded_duplicate_view(thread_id, k, 1) += 2.0;
+          hand_coded_duplicate_view(thread_id, k, 2) += 1.0;
+        }
+      };
+      Kokkos::Timer timer;
+      timer.reset();
+      for (int k = 0; k < m; ++k) {
+        Kokkos::parallel_for(policy, f2, "hand_coded_duplicate_scatter_view_test");
+      }
+      auto t = timer.seconds();
+      std::cout << "hand-coded test took " << t << " seconds\n";
+    }
+    {
+      auto f = KOKKOS_LAMBDA(int i) {
+        auto scatter_access = scatter_view.access();
+        for (int j = 0; j < 10; ++j) {
+          auto k = (i + j) % n;
+          scatter_access(k, 0) += 4.2;
+          scatter_access(k, 1) += 2.0;
+          scatter_access(k, 2) += 1.0;
+        }
+      };
+      Kokkos::Timer timer;
+      timer.reset();
+      for (int k = 0; k < m; ++k) {
+        Kokkos::parallel_for(policy, f, "scatter_view_test");
+      }
+      auto t = timer.seconds();
+      std::cout << "test took " << t << " seconds\n";
+    }
+  }
+  }
+}
+
+}
+
+#endif
diff --git a/lib/kokkos/containers/src/CMakeLists.txt b/lib/kokkos/containers/src/CMakeLists.txt
index da5a791530..e68fcad5e9 100644
--- a/lib/kokkos/containers/src/CMakeLists.txt
+++ b/lib/kokkos/containers/src/CMakeLists.txt
@@ -6,26 +6,42 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
 
 #-----------------------------------------------------------------------------
 
-SET(HEADERS "")
-SET(SOURCES "")
-
-SET(HEADERS_IMPL "")
-
-FILE(GLOB HEADERS *.hpp)
-FILE(GLOB HEADERS_IMPL impl/*.hpp)
-FILE(GLOB SOURCES impl/*.cpp)
-
 SET(TRILINOS_INCDIR ${CMAKE_INSTALL_PREFIX}/${${PROJECT_NAME}_INSTALL_INCLUDE_DIR})
 
-INSTALL(FILES ${HEADERS_IMPL} DESTINATION ${TRILINOS_INCDIR}/impl/)
+if(KOKKOS_LEGACY_TRIBITS)
 
-TRIBITS_ADD_LIBRARY(
-    kokkoscontainers
-    HEADERS ${HEADERS}
-    NOINSTALLHEADERS ${HEADERS_IMPL}
-    SOURCES ${SOURCES}
-    DEPLIBS
-    )
+  SET(HEADERS "")
+  SET(SOURCES "")
 
+  SET(HEADERS_IMPL "")
+
+  FILE(GLOB HEADERS *.hpp)
+  FILE(GLOB HEADERS_IMPL impl/*.hpp)
+  FILE(GLOB SOURCES impl/*.cpp)
+
+  INSTALL(FILES ${HEADERS_IMPL} DESTINATION ${TRILINOS_INCDIR}/impl/)
+
+  TRIBITS_ADD_LIBRARY(
+      kokkoscontainers
+      HEADERS ${HEADERS}
+      NOINSTALLHEADERS ${HEADERS_IMPL}
+      SOURCES ${SOURCES}
+      DEPLIBS
+      )
+
+else()
+
+  INSTALL (
+      DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}/"
+      DESTINATION ${TRILINOS_INCDIR}
+      FILES_MATCHING PATTERN "*.hpp"
+      )
+
+  TRIBITS_ADD_LIBRARY(
+      kokkoscontainers
+      SOURCES ${KOKKOS_CONTAINERS_SRCS}
+      DEPLIBS
+      )
+
+endif()
 #-----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
index 937eab0d88..35cc8ec753 100644
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -564,7 +564,7 @@ namespace Impl {
 template< class D, class A1, class A2, class A3, class ... Args >
 struct DualViewSubview {
 
-  typedef typename Kokkos::Experimental::Impl::ViewMapping
+  typedef typename Kokkos::Impl::ViewMapping
     < void
     , Kokkos::ViewTraits< D, A1, A2, A3 >
     , Args ...
diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
index 8e464506f9..d22d6b865d 100644
--- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
@@ -46,19 +46,6 @@
 ///
 /// This header file declares and defines Kokkos::Experimental::DynRankView and its
 /// related nonmember functions.
-/*
- *   Changes from View
- *   1. The rank of the DynRankView is returned by the method rank()
- *   2. Max rank of a DynRankView is 7
- *   3. subview name is subdynrankview
- *   4. Every subdynrankview is returned with LayoutStride
- *
- *   NEW: Redesigned DynRankView
- *   5. subview function name now available
- *   6. Copy and Copy-Assign View to DynRankView
- *   7. deep_copy between Views and DynRankViews
- *   8. rank( view ); returns the rank of View or DynRankView
- */
 
 #ifndef KOKKOS_DYNRANKVIEW_HPP
 #define KOKKOS_DYNRANKVIEW_HPP
@@ -117,6 +104,14 @@ struct DynRankDimTraits {
                       , layout.dimension[7] );
   }
 
+  // Extra overload to match that for specialize types v2
+  template 
+  KOKKOS_INLINE_FUNCTION
+  static size_t computeRank( const Kokkos::Impl::ViewCtorProp& prop, const Layout& layout )
+  {
+    return computeRank(layout);
+  }
+
   // Create the layout for the rank-7 view.
   // Non-strided Layout
   template 
@@ -158,8 +153,17 @@ struct DynRankDimTraits {
                  );
   }
 
+  // Extra overload to match that for specialize types
+  template 
+  KOKKOS_INLINE_FUNCTION
+  static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const ViewCtorProp& prop, const typename Traits::array_layout& layout )
+  {
+    return createLayout( layout );
+  }
+
   // Create a view from the given dimension arguments.
   // This is only necessary because the shmem constructor doesn't take a layout.
+  //   NDE shmem View's are not compatible with the added view_alloc value_type / fad_dim deduction functionality
   template 
   static ViewType createView( const ViewArg& arg
                             , const size_t N0
@@ -186,7 +190,8 @@ struct DynRankDimTraits {
   // Non-strided Layout
   template 
   KOKKOS_INLINE_FUNCTION
-  static typename std::enable_if< (std::is_same::value || std::is_same::value) && std::is_integral::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
+  static typename std::enable_if< (std::is_same::value || std::is_same::value) && std::is_integral::value , Layout >::type
+  reconstructLayout( const Layout& layout , iType dynrank )
   {
     return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
                  , dynrank > 1 ? layout.dimension[1] : ~size_t(0)
@@ -202,7 +207,8 @@ struct DynRankDimTraits {
   // LayoutStride
   template 
   KOKKOS_INLINE_FUNCTION
-  static typename std::enable_if< (std::is_same::value) && std::is_integral::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
+  static typename std::enable_if< (std::is_same::value) && std::is_integral::value , Layout >::type
+  reconstructLayout( const Layout& layout , iType dynrank )
   {
     return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
                  , dynrank > 0 ? layout.stride[0] : (0)
@@ -311,6 +317,11 @@ void dyn_rank_view_verify_operator_bounds
 /** \brief  Assign compatible default mappings */
 struct ViewToDynRankViewTag {};
 
+} // namespace Impl
+} // namespace Experimental
+
+namespace Impl {
+
 template< class DstTraits , class SrcTraits >
 class ViewMapping< DstTraits , SrcTraits ,
   typename std::enable_if<(
@@ -337,7 +348,7 @@ class ViewMapping< DstTraits , SrcTraits ,
         )
       )
     )
-  ) , ViewToDynRankViewTag >::type >
+  ) , Kokkos::Experimental::Impl::ViewToDynRankViewTag >::type >
 {
 private:
 
@@ -376,7 +387,7 @@ public:
 
       typedef typename DstType::offset_type  dst_offset_type ;
       dst.m_map.m_offset = dst_offset_type(std::integral_constant() , src.layout() ); //Check this for integer input1 for padding, etc
-      dst.m_map.m_handle = Kokkos::Experimental::Impl::ViewDataHandle< DstTraits >::assign( src.m_map.m_handle , src.m_track );
+      dst.m_map.m_handle = Kokkos::Impl::ViewDataHandle< DstTraits >::assign( src.m_map.m_handle , src.m_track );
       dst.m_track.assign( src.m_track , DstTraits::is_managed );
       dst.m_rank = src.Rank ;
     }
@@ -384,22 +395,20 @@ public:
 
 } //end Impl
 
+namespace Experimental {
+
 /* \class DynRankView
  * \brief Container that creates a Kokkos view with rank determined at runtime.
- *   Essentially this is a rank 7 view that wraps the access operators
- *   to yield the functionality of a view
+ *   Essentially this is a rank 7 view
  *
  *   Changes from View
  *   1. The rank of the DynRankView is returned by the method rank()
  *   2. Max rank of a DynRankView is 7
- *   3. subview name is subdynrankview
- *   4. Every subdynrankview is returned with LayoutStride
- *
- *   NEW: Redesigned DynRankView
- *   5. subview function name now available
- *   6. Copy and Copy-Assign View to DynRankView
- *   7. deep_copy between Views and DynRankViews
- *   8. rank( view ); returns the rank of View or DynRankView
+ *   3. subview called with 'subview(...)' or 'subdynrankview(...)' (backward compatibility) 
+ *   4. Every subview is returned with LayoutStride
+ *   5. Copy and Copy-Assign View to DynRankView
+ *   6. deep_copy between Views and DynRankViews
+ *   7. rank( view ); returns the rank of View or DynRankView
  *
  */
 
@@ -427,7 +436,7 @@ public:
 
 
 private:
-  typedef Kokkos::Experimental::Impl::ViewMapping< traits , void > map_type ;
+  typedef Kokkos::Impl::ViewMapping< traits , void > map_type ;
   typedef Kokkos::Experimental::Impl::SharedAllocationTracker      track_type ;
 
   track_type  m_track ;
@@ -556,7 +565,7 @@ public:
   // Allow specializations to query their specialized map
 
   KOKKOS_INLINE_FUNCTION
-  const Kokkos::Experimental::Impl::ViewMapping< traits , void > &
+  const Kokkos::Impl::ViewMapping< traits , void > &
   implementation_map() const { return m_map ; }
 
   //----------------------------------------
@@ -803,7 +812,7 @@ public:
     , m_rank(rhs.m_rank)
     {
       typedef typename DynRankView ::traits SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
     }
@@ -813,7 +822,7 @@ public:
   DynRankView & operator = (const DynRankView & rhs )
     {
       typedef typename DynRankView ::traits SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
       m_track.assign( rhs.m_track , traits::is_managed );
@@ -831,7 +840,7 @@ public:
     , m_rank( rhs.Rank )
     {
       typedef typename View::traits  SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( *this , rhs );
     }
@@ -841,7 +850,7 @@ public:
   DynRankView & operator = ( const View & rhs )
     {
       typedef typename View::traits  SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible View to DynRankView copy assignment" );
       Mapping::assign( *this , rhs );
       return *this ;
@@ -870,7 +879,7 @@ public:
       )
       : m_track()
       , m_map()
-      , m_rank( Impl::DynRankDimTraits::computeRank(arg_layout) )
+      , m_rank( Impl::DynRankDimTraits::template computeRank< typename traits::array_layout, P...>(arg_prop, arg_layout) )
     {
       // Append layout and spaces if not input
       typedef Impl::ViewCtorProp< P ... > alloc_prop_input ;
@@ -923,7 +932,7 @@ public:
 //------------------------------------------------------------
 
       Kokkos::Experimental::Impl::SharedAllocationRecord<> *
-        record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::createLayout(arg_layout) );
+        record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) );
 
 //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
@@ -947,8 +956,8 @@ public:
                                >::type const & arg_layout
       )
       : m_track() // No memory tracking
-      , m_map( arg_prop , Impl::DynRankDimTraits::createLayout(arg_layout) )
-      , m_rank( Impl::DynRankDimTraits::computeRank(arg_layout) )
+      , m_map( arg_prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) )
+      , m_rank( Impl::DynRankDimTraits::template computeRank< typename traits::array_layout, P...>(arg_prop, arg_layout) )
     {
       static_assert(
         std::is_same< pointer_type
@@ -1034,6 +1043,7 @@ public:
     {}
 
   // For backward compatibility
+  // NDE This ctor does not take ViewCtorProp argument - should not use alternative createLayout call
   explicit inline
   DynRankView( const ViewAllocateWithoutInitializing & arg_prop
       , const typename traits::array_layout & arg_layout
@@ -1179,6 +1189,11 @@ namespace Impl {
 
 struct DynRankSubviewTag {};
 
+} // namespace Impl
+} // namespace Experimental
+
+namespace Impl {
+
 template< class SrcTraits , class ... Args >
 struct ViewMapping
   < typename std::enable_if<(
@@ -1192,7 +1207,7 @@ struct ViewMapping
         std::is_same< typename SrcTraits::array_layout
                     , Kokkos::LayoutStride >::value
       )
-    ), DynRankSubviewTag >::type
+    ), Kokkos::Experimental::Impl::DynRankSubviewTag >::type
   , SrcTraits
   , Args ... >
 {
@@ -1264,7 +1279,7 @@ public:
   };
 
 
-  typedef DynRankView< value_type , array_layout , typename SrcTraits::device_type , typename SrcTraits::memory_traits >  ret_type;
+  typedef Kokkos::Experimental::DynRankView< value_type , array_layout , typename SrcTraits::device_type , typename SrcTraits::memory_traits >  ret_type;
 
   template < typename T , class ... P >
   KOKKOS_INLINE_FUNCTION
@@ -1336,9 +1351,10 @@ public:
 
 } // end Impl
 
+namespace Experimental {
 
 template< class V , class ... Args >
-using Subdynrankview = typename Kokkos::Experimental::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , V , Args... >::ret_type ;
+using Subdynrankview = typename Kokkos::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , V , Args... >::ret_type ;
 
 template< class D , class ... P , class ...Args >
 KOKKOS_INLINE_FUNCTION
@@ -1348,7 +1364,7 @@ subdynrankview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args.
     if ( src.rank() > sizeof...(Args) ) //allow sizeof...(Args) >= src.rank(), ignore the remaining args
       { Kokkos::abort("subdynrankview: num of args must be >= rank of the source DynRankView"); }
 
-    typedef Kokkos::Experimental::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , Kokkos::ViewTraits< D*******, P... > , Args... > metafcn ;
+    typedef Kokkos::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , Kokkos::ViewTraits< D*******, P... > , Args... > metafcn ;
 
     return metafcn::subview( src.rank() , src , args... );
   }
diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
index da96db2d6b..86275ce7c9 100644
--- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -57,7 +57,7 @@ namespace Experimental {
  */
 template< typename DataType , typename ... P >
 class DynamicView : public Kokkos::ViewTraits< DataType , P ... >
-{ 
+{
 public:
 
   typedef Kokkos::ViewTraits< DataType , P ... >  traits ;
@@ -68,12 +68,14 @@ private:
 
   typedef Kokkos::Experimental::Impl::SharedAllocationTracker   track_type ;
 
-  static_assert( traits::rank == 1 && traits::rank_dynamic == 1 
+  static_assert( traits::rank == 1 && traits::rank_dynamic == 1
                , "DynamicView must be rank-one" );
 
   static_assert( std::is_trivial< typename traits::value_type >::value &&
-                 std::is_same< typename traits::specialize , void >::value
-               , "DynamicView must have trivial data type" );
+                 std::is_same< typename traits::specialize , void >::value &&
+                 Kokkos::Impl::is_power_of_two
+                   ::value
+               , "DynamicView must have trivial value_type and sizeof(value_type) is a power-of-two");
 
 
   template< class Space , bool = Kokkos::Impl::MemorySpaceAccess< Space , typename traits::memory_space >::accessible > struct verify_space
@@ -216,14 +218,14 @@ public:
         // Verify that allocation of the requested chunk in in progress.
 
         // The allocated chunk counter is m_chunks[ m_chunk_max ]
-        const uintptr_t n = 
+        const uintptr_t n =
           *reinterpret_cast( m_chunks + m_chunk_max );
 
         if ( n <= ic ) {
           Kokkos::abort("Kokkos::DynamicView array bounds error");
         }
 
-        // Allocation of this chunk is in progress 
+        // Allocation of this chunk is in progress
         // so wait for allocation to complete.
         while ( 0 == *ch );
       }
@@ -267,7 +269,7 @@ public:
         const uintptr_t jc_try = jc ;
 
         // Jump iteration to the chunk counter.
-        
+
         jc = atomic_compare_exchange( pc , jc_try , jc_try + 1 );
 
         if ( jc_try == jc ) {
@@ -316,7 +318,7 @@ public:
       }
       else {
         while ( NC + 1 <= *pc ) {
-          --*pc ;        
+          --*pc ;
           m_pool.deallocate( m_chunks[*pc]
                            , sizeof(value_type) << m_chunk_shift );
           m_chunks[*pc] = 0 ;
@@ -331,7 +333,7 @@ public:
     typename traits::value_type ** m_chunks ;
     uintptr_t                    * m_pc ;
     uintptr_t                      m_nc ;
-    unsigned                       m_chunk_shift ;  
+    unsigned                       m_chunk_shift ;
 
     KOKKOS_INLINE_FUNCTION
     void operator()( int ) const
@@ -348,7 +350,7 @@ public:
         }
         else {
           while ( m_nc + 1 <= *m_pc ) {
-            --*m_pc ;        
+            --*m_pc ;
             m_pool.deallocate( m_chunks[*m_pc]
                              , sizeof(value_type) << m_chunk_shift );
             m_chunks[*m_pc] = 0 ;
@@ -482,7 +484,7 @@ public:
   };
 
 
-  /**\brief  Allocation constructor 
+  /**\brief  Allocation constructor
    *
    *  Memory is allocated in chunks from the memory pool.
    *  The chunk size conforms to the memory pool's chunk size.
@@ -557,7 +559,7 @@ void deep_copy( const View & dst
 
   if ( DstExecCanAccessSrc ) {
     // Copying data between views in accessible memory spaces and either non-contiguous or incompatible shape.
-    Kokkos::Experimental::Impl::ViewRemap< dst_type , src_type >( dst , src );
+    Kokkos::Impl::ViewRemap< dst_type , src_type >( dst , src );
   }
   else {
     Kokkos::Impl::throw_runtime_exception("deep_copy given views that would require a temporary allocation");
@@ -581,7 +583,7 @@ void deep_copy( const DynamicView & dst
 
   if ( DstExecCanAccessSrc ) {
     // Copying data between views in accessible memory spaces and either non-contiguous or incompatible shape.
-    Kokkos::Experimental::Impl::ViewRemap< dst_type , src_type >( dst , src );
+    Kokkos::Impl::ViewRemap< dst_type , src_type >( dst , src );
   }
   else {
     Kokkos::Impl::throw_runtime_exception("deep_copy given views that would require a temporary allocation");
diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
new file mode 100644
index 0000000000..48c4709480
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
@@ -0,0 +1,999 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+/// \file Kokkos_ScatterView.hpp
+/// \brief Declaration and definition of Kokkos::ScatterView.
+///
+/// This header file declares and defines Kokkos::ScatterView and its
+/// related nonmember functions.
+
+#ifndef KOKKOS_SCATTER_VIEW_HPP
+#define KOKKOS_SCATTER_VIEW_HPP
+
+#include 
+#include 
+
+namespace Kokkos {
+namespace Experimental {
+
+//TODO: replace this enum with the Kokkos::Sum, etc reducers for parallel_reduce
+enum : int {
+  ScatterSum,
+};
+
+enum : int {
+  ScatterNonDuplicated = 0,
+  ScatterDuplicated    = 1
+};
+
+enum : int {
+  ScatterNonAtomic = 0,
+  ScatterAtomic    = 1
+};
+
+}} // Kokkos::Experimental
+
+namespace Kokkos {
+namespace Impl {
+namespace Experimental {
+
+template 
+struct DefaultDuplication;
+
+template 
+struct DefaultContribution;
+
+#ifdef KOKKOS_ENABLE_SERIAL
+template <>
+struct DefaultDuplication {
+  enum : int { value = Kokkos::Experimental::ScatterNonDuplicated };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterNonAtomic };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterNonAtomic };
+};
+#endif
+
+#ifdef KOKKOS_ENABLE_OPENMP
+template <>
+struct DefaultDuplication {
+  enum : int { value = Kokkos::Experimental::ScatterDuplicated };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterAtomic };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterNonAtomic };
+};
+#endif
+
+#ifdef KOKKOS_ENABLE_THREADS
+template <>
+struct DefaultDuplication {
+  enum : int { value = Kokkos::Experimental::ScatterDuplicated };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterAtomic };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterNonAtomic };
+};
+#endif
+
+#ifdef KOKKOS_ENABLE_CUDA
+template <>
+struct DefaultDuplication {
+  enum : int { value = Kokkos::Experimental::ScatterNonDuplicated };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterAtomic };
+};
+template <>
+struct DefaultContribution {
+  enum : int { value = Kokkos::Experimental::ScatterAtomic };
+};
+#endif
+
+/* ScatterValue is the object returned by the access operator() of ScatterAccess,
+   similar to that returned by an Atomic View, it wraps Kokkos::atomic_add with convenient
+   operator+=, etc. */
+template 
+struct ScatterValue;
+
+template 
+struct ScatterValue {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {}
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : value( other.value ) {}
+    KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) {
+      value += rhs;
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) {
+      value -= rhs;
+    }
+  private:
+    ValueType& value;
+};
+
+template 
+struct ScatterValue {
+  public:
+    KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {}
+    KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) {
+      Kokkos::atomic_add(&value, rhs);
+    }
+    KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) {
+      Kokkos::atomic_add(&value, -rhs);
+    }
+  private:
+    ValueType& value;
+};
+
+/* DuplicatedDataType, given a View DataType, will create a new DataType
+   that has a new runtime dimension which becomes the largest-stride dimension.
+   In the case of LayoutLeft, due to the limitation induced by the design of DataType
+   itself, it must convert any existing compile-time dimensions into runtime dimensions. */
+template 
+struct DuplicatedDataType;
+
+template 
+struct DuplicatedDataType {
+  typedef T* value_type; // For LayoutRight, add a star all the way on the left
+};
+
+template 
+struct DuplicatedDataType {
+  typedef typename DuplicatedDataType::value_type value_type[N];
+};
+
+template 
+struct DuplicatedDataType {
+  typedef typename DuplicatedDataType::value_type value_type[];
+};
+
+template 
+struct DuplicatedDataType {
+  typedef typename DuplicatedDataType::value_type* value_type;
+};
+
+template 
+struct DuplicatedDataType {
+  typedef T* value_type;
+};
+
+template 
+struct DuplicatedDataType {
+  typedef typename DuplicatedDataType::value_type* value_type;
+};
+
+template 
+struct DuplicatedDataType {
+  typedef typename DuplicatedDataType::value_type* value_type;
+};
+
+template 
+struct DuplicatedDataType {
+  typedef typename DuplicatedDataType::value_type* value_type;
+};
+
+/* Slice is just responsible for stuffing the correct number of Kokkos::ALL
+   arguments on the correct side of the index in a call to subview() to get a
+   subview where the index specified is the largest-stride one. */
+template 
+struct Slice {
+  typedef Slice next;
+  typedef typename next::value_type value_type;
+
+  static
+  value_type get(V const& src, const size_t i, Args ... args) {
+    return next::get(src, i, Kokkos::ALL, args...);
+  }
+};
+
+template 
+struct Slice {
+  typedef typename Kokkos::Impl::ViewMapping
+                          < void
+                          , V
+                          , const size_t
+                          , Args ...
+                          >::type value_type;
+  static
+  value_type get(V const& src, const size_t i, Args ... args) {
+    return Kokkos::subview(src, i, args...);
+  }
+};
+
+template 
+struct Slice {
+  typedef typename Kokkos::Impl::ViewMapping
+                          < void
+                          , V
+                          , Args ...
+                          , const size_t
+                          >::type value_type;
+  static
+  value_type get(V const& src, const size_t i, Args ... args) {
+    return Kokkos::subview(src, args..., i);
+  }
+};
+
+template 
+struct ReduceDuplicates;
+
+template 
+struct ReduceDuplicatesBase {
+  typedef ReduceDuplicates Derived;
+  ValueType const* src;
+  ValueType* dst;
+  size_t stride;
+  size_t start;
+  size_t n;
+  ReduceDuplicatesBase(ValueType const* src_in, ValueType* dest_in, size_t stride_in, size_t start_in, size_t n_in, std::string const& name)
+    : src(src_in)
+    , dst(dest_in)
+    , stride(stride_in)
+    , start(start_in)
+    , n(n_in)
+  {
+#if defined(KOKKOS_ENABLE_PROFILING)
+    uint64_t kpID = 0;
+    if(Kokkos::Profiling::profileLibraryLoaded()) {
+      Kokkos::Profiling::beginParallelFor(std::string("reduce_") + name, 0, &kpID);
+    }
+#endif
+    typedef RangePolicy policy_type;
+    typedef Kokkos::Impl::ParallelFor closure_type;
+    const closure_type closure(*(static_cast(this)), policy_type(0, stride));
+    closure.execute();
+#if defined(KOKKOS_ENABLE_PROFILING)
+    if(Kokkos::Profiling::profileLibraryLoaded()) {
+      Kokkos::Profiling::endParallelFor(kpID);
+    }
+#endif
+  }
+};
+
+template 
+struct ReduceDuplicates :
+  public ReduceDuplicatesBase
+{
+  typedef ReduceDuplicatesBase Base;
+  ReduceDuplicates(ValueType const* src_in, ValueType* dst_in, size_t stride_in, size_t start_in, size_t n_in, std::string const& name):
+    Base(src_in, dst_in, stride_in, start_in, n_in, name)
+  {}
+  KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const {
+    for (size_t j = Base::start; j < Base::n; ++j) {
+      Base::dst[i] += Base::src[i + Base::stride * j];
+    }
+  }
+};
+
+template 
+struct ResetDuplicates;
+
+template 
+struct ResetDuplicatesBase {
+  typedef ResetDuplicates Derived;
+  ValueType* data;
+  ResetDuplicatesBase(ValueType* data_in, size_t size_in, std::string const& name)
+    : data(data_in)
+  {
+#if defined(KOKKOS_ENABLE_PROFILING)
+    uint64_t kpID = 0;
+    if(Kokkos::Profiling::profileLibraryLoaded()) {
+      Kokkos::Profiling::beginParallelFor(std::string("reduce_") + name, 0, &kpID);
+    }
+#endif
+    typedef RangePolicy policy_type;
+    typedef Kokkos::Impl::ParallelFor closure_type;
+    const closure_type closure(*(static_cast(this)), policy_type(0, size_in));
+    closure.execute();
+#if defined(KOKKOS_ENABLE_PROFILING)
+    if(Kokkos::Profiling::profileLibraryLoaded()) {
+      Kokkos::Profiling::endParallelFor(kpID);
+    }
+#endif
+  }
+};
+
+template 
+struct ResetDuplicates :
+  public ResetDuplicatesBase
+{
+  typedef ResetDuplicatesBase Base;
+  ResetDuplicates(ValueType* data_in, size_t size_in, std::string const& name):
+    Base(data_in, size_in, name)
+  {}
+  KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const {
+    Base::data[i] = Kokkos::reduction_identity::sum();
+  }
+};
+
+}}} // Kokkos::Impl::Experimental
+
+namespace Kokkos {
+namespace Experimental {
+
+template ::value
+         ,int contribution = Kokkos::Impl::Experimental::DefaultContribution::value
+         >
+class ScatterView;
+
+template 
+class ScatterAccess;
+
+// non-duplicated implementation
+template 
+class ScatterView
+{
+public:
+  typedef Kokkos::View original_view_type;
+  typedef typename original_view_type::value_type original_value_type;
+  typedef typename original_view_type::reference_type original_reference_type;
+  friend class ScatterAccess;
+  friend class ScatterAccess;
+
+  ScatterView()
+  {
+  }
+
+  template 
+  ScatterView(View const& original_view)
+  : internal_view(original_view)
+  {
+  }
+
+  template 
+  ScatterView(std::string const& name, Dims ... dims)
+  : internal_view(name, dims ...)
+  {
+  }
+
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  ScatterAccess
+  access() const {
+    return ScatterAccess{*this};
+  }
+
+  original_view_type subview() const {
+    return internal_view;
+  }
+
+  template 
+  void contribute_into(View const& dest) const
+  {
+    typedef View dest_type;
+    static_assert(std::is_same<
+        typename dest_type::array_layout,
+        Layout>::value,
+        "ScatterView contribute destination has different layout");
+    static_assert(Kokkos::Impl::VerifyExecutionCanAccessMemorySpace<
+        typename ExecSpace::memory_space,
+        typename dest_type::memory_space>::value,
+        "ScatterView contribute destination memory space not accessible");
+    if (dest.data() == internal_view.data()) return;
+    Kokkos::Impl::Experimental::ReduceDuplicates(
+        internal_view.data(),
+        dest.data(),
+        0,
+        0,
+        1,
+        internal_view.label());
+  }
+
+  void reset() {
+    Kokkos::Impl::Experimental::ResetDuplicates(
+        internal_view.data(),
+        internal_view.size(),
+        internal_view.label());
+  }
+  template 
+  void reset_except(View const& view) {
+    if (view.data() != internal_view.data()) reset();
+  }
+
+  void resize(const size_t n0 = 0,
+           const size_t n1 = 0,
+           const size_t n2 = 0,
+           const size_t n3 = 0,
+           const size_t n4 = 0,
+           const size_t n5 = 0,
+           const size_t n6 = 0,
+           const size_t n7 = 0) {
+    ::Kokkos::resize(internal_view,n0,n1,n2,n3,n4,n5,n6,n7);
+  }
+
+  void realloc(const size_t n0 = 0,
+           const size_t n1 = 0,
+           const size_t n2 = 0,
+           const size_t n3 = 0,
+           const size_t n4 = 0,
+           const size_t n5 = 0,
+           const size_t n6 = 0,
+           const size_t n7 = 0) {
+    ::Kokkos::realloc(internal_view,n0,n1,n2,n3,n4,n5,n6,n7);
+  }
+
+protected:
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  original_reference_type at(Args ... args) const {
+    return internal_view(args...);
+  }
+private:
+  typedef original_view_type internal_view_type;
+  internal_view_type internal_view;
+};
+
+template 
+class ScatterAccess
+{
+public:
+  typedef ScatterView view_type;
+  typedef typename view_type::original_value_type original_value_type;
+  typedef Kokkos::Impl::Experimental::ScatterValue<
+      original_value_type, Op, override_contribution> value_type;
+
+  KOKKOS_INLINE_FUNCTION
+  ScatterAccess(view_type const& view_in)
+    : view(view_in)
+  {
+  }
+
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  value_type operator()(Args ... args) const {
+    return view.at(args...);
+  }
+
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename std::enable_if::value, value_type>::type
+  operator[](Arg arg) const {
+    return view.at(arg);
+  }
+
+private:
+  view_type const& view;
+};
+
+// duplicated implementation
+// LayoutLeft and LayoutRight are different enough that we'll just specialize each
+
+template 
+class ScatterView
+{
+public:
+  typedef Kokkos::View original_view_type;
+  typedef typename original_view_type::value_type original_value_type;
+  typedef typename original_view_type::reference_type original_reference_type;
+  friend class ScatterAccess;
+  friend class ScatterAccess;
+  typedef typename Kokkos::Impl::Experimental::DuplicatedDataType data_type_info;
+  typedef typename data_type_info::value_type internal_data_type;
+  typedef Kokkos::View internal_view_type;
+
+  ScatterView()
+  {
+  }
+
+  template 
+  ScatterView(View const& original_view)
+  : unique_token()
+  , internal_view(Kokkos::ViewAllocateWithoutInitializing(
+                    std::string("duplicated_") + original_view.label()),
+                  unique_token.size(),
+                  original_view.extent(0),
+                  original_view.extent(1),
+                  original_view.extent(2),
+                  original_view.extent(3),
+                  original_view.extent(4),
+                  original_view.extent(5),
+                  original_view.extent(6))
+  {
+    reset();
+  }
+
+  template 
+  ScatterView(std::string const& name, Dims ... dims)
+  : internal_view(Kokkos::ViewAllocateWithoutInitializing(name), unique_token.size(), dims ...)
+  {
+    reset();
+  }
+
+  template 
+  inline
+  ScatterAccess
+  access() const {
+    return ScatterAccess{*this};
+  }
+
+  typename Kokkos::Impl::Experimental::Slice<
+    Kokkos::LayoutRight, internal_view_type::rank, internal_view_type>::value_type
+  subview() const
+  {
+    return Kokkos::Impl::Experimental::Slice<
+      Kokkos::LayoutRight, internal_view_type::Rank, internal_view_type>::get(internal_view, 0);
+  }
+
+  template 
+  void contribute_into(View const& dest) const
+  {
+    typedef View dest_type;
+    static_assert(std::is_same<
+        typename dest_type::array_layout,
+        Kokkos::LayoutRight>::value,
+        "ScatterView deep_copy destination has different layout");
+    static_assert(Kokkos::Impl::VerifyExecutionCanAccessMemorySpace<
+        typename ExecSpace::memory_space,
+        typename dest_type::memory_space>::value,
+        "ScatterView deep_copy destination memory space not accessible");
+    size_t strides[8];
+    internal_view.stride(strides);
+    bool is_equal = (dest.data() == internal_view.data());
+    size_t start = is_equal ? 1 : 0;
+    Kokkos::Impl::Experimental::ReduceDuplicates(
+        internal_view.data(),
+        dest.data(),
+        strides[0],
+        start,
+        internal_view.extent(0),
+        internal_view.label());
+  }
+
+  void reset() {
+    Kokkos::Impl::Experimental::ResetDuplicates(
+        internal_view.data(),
+        internal_view.size(),
+        internal_view.label());
+  }
+  template 
+  void reset_except(View const& view) {
+    if (view.data() != internal_view.data()) {
+      reset();
+      return;
+    }
+    Kokkos::Impl::Experimental::ResetDuplicates(
+        internal_view.data() + view.size(),
+        internal_view.size() - view.size(),
+        internal_view.label());
+  }
+
+  void resize(const size_t n0 = 0,
+           const size_t n1 = 0,
+           const size_t n2 = 0,
+           const size_t n3 = 0,
+           const size_t n4 = 0,
+           const size_t n5 = 0,
+           const size_t n6 = 0) {
+    ::Kokkos::resize(internal_view,unique_token.size(),n0,n1,n2,n3,n4,n5,n6);
+  }
+
+  void realloc(const size_t n0 = 0,
+           const size_t n1 = 0,
+           const size_t n2 = 0,
+           const size_t n3 = 0,
+           const size_t n4 = 0,
+           const size_t n5 = 0,
+           const size_t n6 = 0) {
+    ::Kokkos::realloc(internal_view,unique_token.size(),n0,n1,n2,n3,n4,n5,n6);
+  }
+
+protected:
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  original_reference_type at(int rank, Args ... args) const {
+    return internal_view(rank, args...);
+  }
+
+protected:
+  typedef Kokkos::Experimental::UniqueToken<
+      ExecSpace, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
+
+  unique_token_type unique_token;
+  internal_view_type internal_view;
+};
+
+template 
+class ScatterView
+{
+public:
+  typedef Kokkos::View original_view_type;
+  typedef typename original_view_type::value_type original_value_type;
+  typedef typename original_view_type::reference_type original_reference_type;
+  friend class ScatterAccess;
+  friend class ScatterAccess;
+  typedef typename Kokkos::Impl::Experimental::DuplicatedDataType data_type_info;
+  typedef typename data_type_info::value_type internal_data_type;
+  typedef Kokkos::View internal_view_type;
+
+  ScatterView()
+  {
+  }
+
+  template 
+  ScatterView(View const& original_view)
+  : unique_token()
+  {
+    size_t arg_N[8] = {
+      original_view.extent(0),
+      original_view.extent(1),
+      original_view.extent(2),
+      original_view.extent(3),
+      original_view.extent(4),
+      original_view.extent(5),
+      original_view.extent(6),
+      0
+    };
+    arg_N[internal_view_type::rank - 1] = unique_token.size();
+    internal_view = internal_view_type(
+        Kokkos::ViewAllocateWithoutInitializing(
+          std::string("duplicated_") + original_view.label()),
+        arg_N[0], arg_N[1], arg_N[2], arg_N[3],
+        arg_N[4], arg_N[5], arg_N[6], arg_N[7]);
+    reset();
+  }
+
+  template 
+  ScatterView(std::string const& name, Dims ... dims)
+  : internal_view(Kokkos::ViewAllocateWithoutInitializing(name), dims ..., unique_token.size())
+  {
+    reset();
+  }
+
+  template 
+  inline
+  ScatterAccess
+  access() const {
+    return ScatterAccess{*this};
+  }
+
+  typename Kokkos::Impl::Experimental::Slice<
+    Kokkos::LayoutLeft, internal_view_type::rank, internal_view_type>::value_type
+  subview() const
+  {
+    return Kokkos::Impl::Experimental::Slice<
+      Kokkos::LayoutLeft, internal_view_type::rank, internal_view_type>::get(internal_view, 0);
+  }
+
+  template 
+  void contribute_into(View const& dest) const
+  {
+    typedef View dest_type;
+    static_assert(std::is_same<
+        typename dest_type::array_layout,
+        Kokkos::LayoutLeft>::value,
+        "ScatterView deep_copy destination has different layout");
+    static_assert(Kokkos::Impl::VerifyExecutionCanAccessMemorySpace<
+        typename ExecSpace::memory_space,
+        typename dest_type::memory_space>::value,
+        "ScatterView deep_copy destination memory space not accessible");
+    size_t strides[8];
+    internal_view.stride(strides);
+    size_t stride = strides[internal_view_type::rank - 1];
+    auto extent = internal_view.extent(
+        internal_view_type::rank - 1);
+    bool is_equal = (dest.data() == internal_view.data());
+    size_t start = is_equal ? 1 : 0;
+    Kokkos::Impl::Experimental::ReduceDuplicates(
+        internal_view.data(),
+        dest.data(),
+        stride,
+        start,
+        extent,
+        internal_view.label());
+  }
+
+  void reset() {
+    Kokkos::Impl::Experimental::ResetDuplicates(
+        internal_view.data(),
+        internal_view.size(),
+        internal_view.label());
+  }
+  template 
+  void reset_except(View const& view) {
+    if (view.data() != internal_view.data()) {
+      reset();
+      return;
+    }
+    Kokkos::Impl::Experimental::ResetDuplicates(
+        internal_view.data() + view.size(),
+        internal_view.size() - view.size(),
+        internal_view.label());
+  }
+
+  void resize(const size_t n0 = 0,
+           const size_t n1 = 0,
+           const size_t n2 = 0,
+           const size_t n3 = 0,
+           const size_t n4 = 0,
+           const size_t n5 = 0,
+           const size_t n6 = 0) {
+
+    size_t arg_N[8] = {n0,n1,n2,n3,n4,n5,n6,0};
+    const int i = internal_view.rank-1;
+    arg_N[i] = unique_token.size();
+
+    ::Kokkos::resize(internal_view,
+        arg_N[0], arg_N[1], arg_N[2], arg_N[3],
+        arg_N[4], arg_N[5], arg_N[6], arg_N[7]);
+  }
+
+  void realloc(const size_t n0 = 0,
+           const size_t n1 = 0,
+           const size_t n2 = 0,
+           const size_t n3 = 0,
+           const size_t n4 = 0,
+           const size_t n5 = 0,
+           const size_t n6 = 0) {
+
+    size_t arg_N[8] = {n0,n1,n2,n3,n4,n5,n6,0};
+    const int i = internal_view.rank-1;
+    arg_N[i] = unique_token.size();
+
+    ::Kokkos::realloc(internal_view,
+        arg_N[0], arg_N[1], arg_N[2], arg_N[3],
+        arg_N[4], arg_N[5], arg_N[6], arg_N[7]);
+  }
+
+protected:
+  template 
+  inline original_reference_type at(int thread_id, Args ... args) const {
+    return internal_view(args..., thread_id);
+  }
+
+protected:
+  typedef Kokkos::Experimental::UniqueToken<
+      ExecSpace, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
+
+  unique_token_type unique_token;
+  internal_view_type internal_view;
+};
+
+
+/* This object has to be separate in order to store the thread ID, which cannot
+   be obtained until one is inside a parallel construct, and may be relatively
+   expensive to obtain at every contribution
+   (calls a non-inlined function, looks up a thread-local variable).
+   Due to the expense, it is sensible to query it at most once per parallel iterate
+   (ideally once per thread, but parallel_for doesn't expose that)
+   and then store it in a stack variable.
+   ScatterAccess serves as a non-const object on the stack which can store the thread ID */
+
+template 
+class ScatterAccess
+{
+public:
+  typedef ScatterView view_type;
+  typedef typename view_type::original_value_type original_value_type;
+  typedef Kokkos::Impl::Experimental::ScatterValue<
+      original_value_type, Op, override_contribution> value_type;
+
+  inline ScatterAccess(view_type const& view_in)
+    : view(view_in)
+    , thread_id(view_in.unique_token.acquire()) {
+  }
+
+  inline ~ScatterAccess() {
+    if (thread_id != ~thread_id_type(0)) view.unique_token.release(thread_id);
+  }
+
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  value_type operator()(Args ... args) const {
+    return view.at(thread_id, args...);
+  }
+
+  template 
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename std::enable_if::value, value_type>::type
+  operator[](Arg arg) const {
+    return view.at(thread_id, arg);
+  }
+
+private:
+
+  view_type const& view;
+
+  // simplify RAII by disallowing copies
+  ScatterAccess(ScatterAccess const& other) = delete;
+  ScatterAccess& operator=(ScatterAccess const& other) = delete;
+  ScatterAccess& operator=(ScatterAccess&& other) = delete;
+
+public:
+  // do need to allow moves though, for the common
+  // auto b = a.access();
+  // that assignments turns into a move constructor call 
+  inline ScatterAccess(ScatterAccess&& other)
+    : view(other.view)
+    , thread_id(other.thread_id)
+  {
+    other.thread_id = ~thread_id_type(0);
+  }
+
+private:
+
+  typedef typename view_type::unique_token_type unique_token_type;
+  typedef typename unique_token_type::size_type thread_id_type;
+  thread_id_type thread_id;
+};
+
+template 
+ScatterView
+  < RT
+  , typename ViewTraits::array_layout
+  , typename ViewTraits::execution_space
+  , Op
+  /* just setting defaults if not specified... things got messy because the view type
+     does not come before the duplication/contribution settings in the
+     template parameter list */
+  , duplication == -1 ? Kokkos::Impl::Experimental::DefaultDuplication::execution_space>::value : duplication
+  , contribution == -1 ?
+      Kokkos::Impl::Experimental::DefaultContribution<
+                        typename ViewTraits::execution_space,
+                        (duplication == -1 ?
+                           Kokkos::Impl::Experimental::DefaultDuplication<
+                             typename ViewTraits::execution_space
+                             >::value
+                                           : duplication
+                        )
+                        >::value
+                       : contribution
+  >
+create_scatter_view(View const& original_view) {
+  return original_view; // implicit ScatterView constructor call
+}
+
+}} // namespace Kokkos::Experimental
+
+namespace Kokkos {
+namespace Experimental {
+
+template 
+void
+contribute(View& dest, Kokkos::Experimental::ScatterView const& src)
+{
+  src.contribute_into(dest);
+}
+
+}} // namespace Kokkos::Experimental
+
+namespace Kokkos {
+
+template 
+void
+realloc(Kokkos::Experimental::ScatterView& scatter_view, IS ... is)
+{
+  scatter_view.realloc(is ...);
+}
+
+template 
+void
+resize(Kokkos::Experimental::ScatterView& scatter_view, IS ... is)
+{
+  scatter_view.resize(is ...);
+}
+
+} // namespace Kokkos
+
+#endif
diff --git a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
index 0408472c68..996b6b5610 100644
--- a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
+++ b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
@@ -125,6 +125,123 @@ namespace Impl {
   };
 }
 
+/// \class GraphRowViewConst
+/// \brief View of a row of a sparse graph.
+/// \tparam GraphType Sparse graph type, such as (but not limited to) StaticCrsGraph.
+///
+/// This class provides a generic view of a row of a sparse graph.
+/// We intended this class to view a row of a StaticCrsGraph, but
+/// GraphType need not necessarily be CrsMatrix.
+///
+/// The row view is suited for computational kernels like sparse
+/// matrix-vector multiply, as well as for modifying entries in the
+/// sparse matrix.  The view is always const as it does not allow graph modification.
+///
+/// Here is an example loop over the entries in the row:
+/// \code
+/// typedef typename GraphRowViewConst::ordinal_type ordinal_type;
+///
+/// GraphRowView G_i = ...;
+/// const ordinal_type numEntries = G_i.length;
+/// for (ordinal_type k = 0; k < numEntries; ++k) {
+///   ordinal_type j = G_i.colidx (k);
+///   // ... do something with A_ij and j ...
+/// }
+/// \endcode
+///
+/// GraphType must provide the \c data_type
+/// typedefs. In addition, it must make sense to use GraphRowViewConst to
+/// view a row of GraphType. In particular, column
+/// indices of a row must be accessible using the entries
+/// resp. colidx arrays given to the constructor of this
+/// class, with a constant stride between successive entries.
+/// The stride is one for the compressed sparse row storage format (as
+/// is used by CrsMatrix), but may be greater than one for other
+/// sparse matrix storage formats (e.g., ELLPACK or jagged diagonal).
+template
+struct GraphRowViewConst {
+  //! The type of the column indices in the row.
+  typedef const typename GraphType::data_type ordinal_type;
+
+private:
+  //! Array of (local) column indices in the row.
+  ordinal_type* colidx_;
+  /// \brief Stride between successive entries in the row.
+  ///
+  /// For compressed sparse row (CSR) storage, this is always one.
+  /// This might be greater than one for storage formats like ELLPACK
+  /// or Jagged Diagonal.  Nevertheless, the stride can never be
+  /// greater than the number of rows or columns in the matrix.  Thus,
+  /// \c ordinal_type is the correct type.
+  const ordinal_type stride_;
+
+public:
+  /// \brief Constructor
+  ///
+  /// \param values [in] Array of the row's values.
+  /// \param colidx [in] Array of the row's column indices.
+  /// \param stride [in] (Constant) stride between matrix entries in
+  ///   each of the above arrays.
+  /// \param count [in] Number of entries in the row.
+  KOKKOS_INLINE_FUNCTION
+  GraphRowViewConst ( ordinal_type* const colidx_in,
+                      const ordinal_type& stride,
+                      const ordinal_type& count) :
+    colidx_ (colidx_in), stride_ (stride), length (count)
+  {}
+
+  /// \brief Constructor with offset into \c colidx array
+  ///
+  /// \param colidx [in] Array of the row's column indices.
+  /// \param stride [in] (Constant) stride between matrix entries in
+  ///   each of the above arrays.
+  /// \param count [in] Number of entries in the row.
+  /// \param idx [in] Start offset into \c colidx array
+  ///
+  /// \tparam OffsetType The type of \c idx (see above).  Must be a
+  ///   built-in integer type.  This may differ from ordinal_type.
+  ///   For example, the matrix may have dimensions that fit in int,
+  ///   but a number of entries that does not fit in int.
+  template
+  KOKKOS_INLINE_FUNCTION
+  GraphRowViewConst ( const typename GraphType::entries_type& colidx_in,
+                      const ordinal_type& stride,
+                      const ordinal_type& count,
+                      const OffsetType& idx,
+                      const typename std::enable_if::value, int>::type& = 0) :
+    colidx_ (&colidx_in(idx)), stride_ (stride), length (count)
+  {}
+
+  /// \brief Number of entries in the row.
+  ///
+  /// This is a public const field rather than a public const method,
+  /// in order to avoid possible overhead of a method call if the
+  /// compiler is unable to inline that method call.
+  ///
+  /// We assume that rows contain no duplicate entries (i.e., entries
+  /// with the same column index).  Thus, a row may have up to
+  /// A.numCols() entries.  This means that the correct type of
+  /// 'length' is ordinal_type.
+  const ordinal_type length;
+
+  /// \brief (Const) reference to the column index of entry i in this
+  ///   row of the sparse matrix.
+  ///
+  /// "Entry i" is not necessarily the entry with column index i, nor
+  /// does i necessarily correspond to the (local) row index.
+  KOKKOS_INLINE_FUNCTION
+  ordinal_type& colidx (const ordinal_type& i) const {
+    return colidx_[i*stride_];
+  }
+
+  /// \brief An alias for colidx
+  KOKKOS_INLINE_FUNCTION
+  ordinal_type& operator()(const ordinal_type& i) const {
+    return colidx(i);
+  }
+};
+
+
 /// \class StaticCrsGraph
 /// \brief Compressed row storage array.
 ///
@@ -218,6 +335,38 @@ public:
       static_cast (0);
   }
 
+  /// \brief Return a const view of row i of the graph.
+  ///
+  /// If row i does not belong to the graph, return an empty view.
+  ///
+  /// The returned object \c view implements the following interface:
+  /// 
      
+  /// 
    •  \c view.length is the number of entries in the row 
      • 
+  /// 
    •  \c view.colidx(k) returns a const reference to the
+  ///      column index of the k-th entry in the row 
      • 
+  /// 
    
+  /// k is not a column index; it just counts from 0 to
+  /// view.length - 1.
+  ///
+  /// Users should not rely on the return type of this method.  They
+  /// should instead assign to 'auto'.  That allows compile-time
+  /// polymorphism for different kinds of sparse matrix formats (e.g.,
+  /// ELLPACK or Jagged Diagonal) that we may wish to support in the
+  /// future.
+  KOKKOS_INLINE_FUNCTION
+  GraphRowViewConst rowConst (const data_type i) const {
+    const size_type start = row_map(i);
+    // count is guaranteed to fit in ordinal_type, as long as no row
+    // has duplicate entries.
+    const data_type count = static_cast (row_map(i+1) - start);
+
+    if (count == 0) {
+      return GraphRowViewConst (NULL, 1, 0);
+    } else {
+      return GraphRowViewConst (entries, 1, count, start);
+    }
+  }
+
   /**  \brief  Create a row partitioning into a given number of blocks
    *           balancing non-zeros + a fixed cost per row.
    */
diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
index 63520daa6b..059587a67c 100644
--- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
+++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
@@ -517,7 +517,7 @@ public:
 
     size_type find_attempts = 0;
 
-    enum { bounded_find_attempts = 32u };
+    enum : unsigned { bounded_find_attempts = 32u };
     const size_type max_attempts = (m_bounded_insert && (bounded_find_attempts < m_available_indexes.max_hint()) ) ?
                                     bounded_find_attempts :
                                     m_available_indexes.max_hint();
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
index 91fecd6151..03bbefab10 100644
--- a/lib/kokkos/containers/src/Kokkos_Vector.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp
@@ -56,11 +56,12 @@
 template< class Scalar, class Arg1Type = void>
 class vector : public DualView {
 
+public:
   typedef Scalar value_type;
   typedef Scalar* pointer;
   typedef const Scalar* const_pointer;
-  typedef Scalar* reference;
-  typedef const Scalar* const_reference;
+  typedef Scalar& reference;
+  typedef const Scalar& const_reference;
   typedef Scalar* iterator;
   typedef const Scalar* const_iterator;
 
@@ -73,11 +74,11 @@ private:
 
 public:
 #ifdef KOKKOS_ENABLE_CUDA_UVM
-  KOKKOS_INLINE_FUNCTION Scalar& operator() (int i) const {return DV::h_view(i);};
-  KOKKOS_INLINE_FUNCTION Scalar& operator[] (int i) const {return DV::h_view(i);};
+  KOKKOS_INLINE_FUNCTION reference operator() (int i) const {return DV::h_view(i);};
+  KOKKOS_INLINE_FUNCTION reference operator[] (int i) const {return DV::h_view(i);};
 #else
-  inline Scalar& operator() (int i) const {return DV::h_view(i);};
-  inline Scalar& operator[] (int i) const {return DV::h_view(i);};
+  inline reference operator() (int i) const {return DV::h_view(i);};
+  inline reference operator[] (int i) const {return DV::h_view(i);};
 #endif
 
   /* Member functions which behave like std::vector functions */
@@ -86,7 +87,7 @@ public:
     _size = 0;
     _extra_storage = 1.1;
     DV::modified_host() = 1;
-  };
+  }
 
 
   vector(int n, Scalar val=Scalar()):DualView("Vector",size_t(n*(1.1))) {
@@ -146,25 +147,32 @@ public:
     DV::h_view(_size) = val;
     _size++;
 
-  };
+  }
 
   void pop_back() {
     _size--;
-  };
+  }
 
   void clear() {
     _size = 0;
   }
 
-  size_type size() const {return _size;};
+  size_type size() const {return _size;}
   size_type max_size() const {return 2000000000;}
-  size_type capacity() const {return DV::capacity();};
-  bool empty() const {return _size==0;};
+  size_type capacity() const {return DV::capacity();}
+  bool empty() const {return _size==0;}
 
-  iterator begin() const {return &DV::h_view(0);};
+  iterator begin() const {return &DV::h_view(0);}
 
-  iterator end() const {return &DV::h_view(_size);};
+  iterator end() const {return &DV::h_view(_size);}
 
+  reference front() {return DV::h_view(0);}
+
+  reference back() {return DV::h_view(_size - 1);}
+
+  const_reference front() const {return DV::h_view(0);}
+
+  const_reference back() const {return DV::h_view(_size - 1);}
 
   /* std::algorithms wich work originally with iterators, here they are implemented as member functions */
 
diff --git a/lib/kokkos/containers/unit_tests/CMakeLists.txt b/lib/kokkos/containers/unit_tests/CMakeLists.txt
index 0c59c616d6..1162d2a6ba 100644
--- a/lib/kokkos/containers/unit_tests/CMakeLists.txt
+++ b/lib/kokkos/containers/unit_tests/CMakeLists.txt
@@ -3,7 +3,13 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
 INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR})
 INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}/../src )
 
-SET(LIBRARIES kokkoscore)
+IF(NOT KOKKOS_HAS_TRILINOS)
+  IF(KOKKOS_SEPARATE_LIBS)
+    set(TEST_LINK_TARGETS kokkoscore)
+  ELSE()
+    set(TEST_LINK_TARGETS kokkos)
+  ENDIF()
+ENDIF()
 
 IF(Kokkos_ENABLE_Pthread)
 TRIBITS_ADD_EXECUTABLE_AND_TEST(
@@ -12,7 +18,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-  TESTONLYLIBS kokkos_gtest
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -23,7 +29,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-  TESTONLYLIBS kokkos_gtest
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -34,7 +40,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-  TESTONLYLIBS kokkos_gtest
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -45,7 +51,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-  TESTONLYLIBS kokkos_gtest
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
diff --git a/lib/kokkos/containers/unit_tests/Makefile b/lib/kokkos/containers/unit_tests/Makefile
index 52559935d4..2b6861f6d7 100644
--- a/lib/kokkos/containers/unit_tests/Makefile
+++ b/lib/kokkos/containers/unit_tests/Makefile
@@ -15,7 +15,8 @@ endif
 
 CXXFLAGS = -O3
 LINK ?= $(CXX)
-LDFLAGS ?= -lpthread
+LDFLAGS ?=
+override LDFLAGS += -lpthread
 
 include $(KOKKOS_PATH)/Makefile.kokkos
 
@@ -30,6 +31,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
 	TEST_TARGETS += test-cuda
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+	OBJ_ROCM = TestROCm.o UnitTestMain.o gtest-all.o
+	TARGETS += KokkosContainers_UnitTest_ROCm
+	TEST_TARGETS += test-rocm
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
 	OBJ_THREADS = TestThreads.o UnitTestMain.o gtest-all.o
 	TARGETS += KokkosContainers_UnitTest_Threads
@@ -51,6 +58,9 @@ endif
 KokkosContainers_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Cuda
 
+KokkosContainers_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_ROCm
+
 KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Threads
 
@@ -63,6 +73,9 @@ KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
 test-cuda: KokkosContainers_UnitTest_Cuda
 	./KokkosContainers_UnitTest_Cuda
 
+test-rocm: KokkosContainers_UnitTest_ROCm
+	./KokkosContainers_UnitTest_ROCm
+
 test-threads: KokkosContainers_UnitTest_Threads
 	./KokkosContainers_UnitTest_Threads
 
diff --git a/lib/kokkos/containers/unit_tests/TestCuda.cpp b/lib/kokkos/containers/unit_tests/TestCuda.cpp
index 5a78a5de9e..ddd6bdae6d 100644
--- a/lib/kokkos/containers/unit_tests/TestCuda.cpp
+++ b/lib/kokkos/containers/unit_tests/TestCuda.cpp
@@ -62,6 +62,7 @@
 #include 
 #include 
 #include 
+#include 
 
 #include 
 #include 
@@ -69,6 +70,8 @@
 #include 
 #include 
 
+#include 
+
 //----------------------------------------------------------------------------
 
 
@@ -94,6 +97,10 @@ TEST_F( cuda , dyn_view_api) {
   TestDynViewAPI< double , Kokkos::Cuda >();
 }
 
+TEST_F( cuda, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Cuda >::test_vcpt( 2, 3 );
+}
+
 TEST_F( cuda , staticcrsgraph )
 {
   TestStaticCrsGraph::run_test_graph< Kokkos::Cuda >();
@@ -195,10 +202,18 @@ void cuda_test_bitset()
       cuda_test_dualview_combinations(size);                     \
   }
 
+#define CUDA_SCATTERVIEW_TEST( size )             \
+  TEST_F( cuda, scatterview_##size##x) {                      \
+    test_scatter_view(size);               \
+  }
+
 CUDA_DUALVIEW_COMBINE_TEST( 10 )
 CUDA_VECTOR_COMBINE_TEST( 10 )
 CUDA_VECTOR_COMBINE_TEST( 3057 )
 
+CUDA_SCATTERVIEW_TEST( 10 )
+
+CUDA_SCATTERVIEW_TEST( 1000000 )
 
 CUDA_INSERT_TEST(close,               100000, 90000, 100, 500)
 CUDA_INSERT_TEST(far,                 100000, 90000, 100, 500)
diff --git a/lib/kokkos/containers/unit_tests/TestDynamicView.hpp b/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
index a7ae15921f..860c75b1ac 100644
--- a/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
@@ -131,11 +131,14 @@ struct TestDynamicView
 
 // printf("TestDynamicView::run(%d) construct memory pool\n",arg_total_size);
 
+    const size_t total_alloc_size = arg_total_size * sizeof(Scalar) * 1.2 ;
+    const size_t superblock = std::min( total_alloc_size , size_t(1000000) );
+
     memory_pool_type pool( memory_space()
-                         , arg_total_size * sizeof(Scalar) * 1.2
+                         , total_alloc_size
                          ,     500 /* min block size in bytes */
                          ,   30000 /* max block size in bytes */
-                         , 1000000 /* min superblock size in bytes */
+                         , superblock
                          );
 
 // printf("TestDynamicView::run(%d) construct dynamic view\n",arg_total_size);
diff --git a/lib/kokkos/containers/unit_tests/TestOpenMP.cpp b/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
index 2448bd077b..6b2223f418 100644
--- a/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
@@ -63,9 +63,13 @@
 #include 
 #include 
 
+#include 
+
 #include 
 #include 
 
+#include 
+
 #include 
 
 namespace Test {
@@ -76,14 +80,7 @@ protected:
   {
     std::cout << std::setprecision(5) << std::scientific;
 
-    unsigned threads_count = 4 ;
-
-    if ( Kokkos::hwloc::available() ) {
-      threads_count = Kokkos::hwloc::get_available_numa_count() *
-                      Kokkos::hwloc::get_available_cores_per_numa();
-    }
-
-    Kokkos::OpenMP::initialize( threads_count );
+    Kokkos::OpenMP::initialize();
   }
 
   static void TearDownTestCase()
@@ -96,6 +93,10 @@ TEST_F( openmp, dyn_view_api) {
   TestDynViewAPI< double , Kokkos::OpenMP >();
 }
 
+TEST_F( openmp, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::OpenMP >::test_vcpt( 2, 3 );
+}
+
 TEST_F( openmp, bitset )
 {
   test_bitset();
@@ -153,6 +154,11 @@ TEST_F( openmp , staticcrsgraph )
       test_dualview_combinations(size);                     \
   }
 
+#define OPENMP_SCATTERVIEW_TEST( size )             \
+  TEST_F( openmp, scatterview_##size##x) {                      \
+    test_scatter_view(size);               \
+  }
+
 OPENMP_INSERT_TEST(close, 100000, 90000, 100, 500, true)
 OPENMP_INSERT_TEST(far, 100000, 90000, 100, 500, false)
 OPENMP_FAILED_INSERT_TEST( 10000, 1000 )
@@ -162,6 +168,10 @@ OPENMP_VECTOR_COMBINE_TEST( 10 )
 OPENMP_VECTOR_COMBINE_TEST( 3057 )
 OPENMP_DUALVIEW_COMBINE_TEST( 10 )
 
+OPENMP_SCATTERVIEW_TEST( 10 )
+
+OPENMP_SCATTERVIEW_TEST( 1000000 )
+
 #undef OPENMP_INSERT_TEST
 #undef OPENMP_FAILED_INSERT_TEST
 #undef OPENMP_ASSIGNEMENT_TEST
diff --git a/lib/kokkos/containers/unit_tests/TestROCm.cpp b/lib/kokkos/containers/unit_tests/TestROCm.cpp
new file mode 100644
index 0000000000..b910e881e8
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/TestROCm.cpp
@@ -0,0 +1,263 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#ifdef KOKKOS_ENABLE_ROCM
+
+#include 
+#include 
+#include 
+
+#include 
+
+#include 
+
+#include 
+#include 
+#include 
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+#include 
+#include 
+
+#include 
+#include 
+
+#include 
+
+//----------------------------------------------------------------------------
+
+
+
+namespace Test {
+
+class rocm : public ::testing::Test {
+protected:
+  static void SetUpTestCase()
+  {
+    std::cout << std::setprecision(5) << std::scientific;
+    Kokkos::HostSpace::execution_space::initialize();
+    Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) );
+  }
+  static void TearDownTestCase()
+  {
+    Kokkos::Experimental::ROCm::finalize();
+    Kokkos::HostSpace::execution_space::finalize();
+  }
+};
+
+#if !defined(KOKKOS_ENABLE_ROCM)
+//issue 964
+TEST_F( rocm , dyn_view_api) {
+  TestDynViewAPI< double , Kokkos::Experimental::ROCm >();
+}
+#endif 
+
+TEST_F( rocm, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Experimental::ROCm >::test_vcpt( 2, 3 );
+}
+
+TEST_F( rocm , staticcrsgraph )
+{
+  TestStaticCrsGraph::run_test_graph< Kokkos::Experimental::ROCm >();
+  TestStaticCrsGraph::run_test_graph2< Kokkos::Experimental::ROCm >();
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(1, 0);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(1, 1000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(1, 10000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(1, 100000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(3, 0);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(3, 1000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(3, 10000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(3, 100000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(75, 0);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(75, 1000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(75, 10000);
+  TestStaticCrsGraph::run_test_graph3< Kokkos::Experimental::ROCm >(75, 100000);
+}
+
+
+#if !defined(KOKKOS_ENABLE_ROCM)
+// issue 1089
+// same as 130203 (MemPool, static member function link issue
+void rocm_test_insert_close(  uint32_t num_nodes
+                            , uint32_t num_inserts
+                            , uint32_t num_duplicates
+                           )
+{
+  test_insert< Kokkos::Experimental::ROCm >( num_nodes, num_inserts, num_duplicates, true);
+}
+
+// hcc link error , Referencing function in another module!
+void rocm_test_insert_far(  uint32_t num_nodes
+                          , uint32_t num_inserts
+                          , uint32_t num_duplicates
+                         )
+{
+  test_insert< Kokkos::Experimental::ROCm >( num_nodes, num_inserts, num_duplicates, false);
+}
+
+void rocm_test_failed_insert(  uint32_t num_nodes )
+{
+  test_failed_insert< Kokkos::Experimental::ROCm >( num_nodes );
+}
+
+void rocm_test_deep_copy(  uint32_t num_nodes )
+{
+  test_deep_copy< Kokkos::Experimental::ROCm >( num_nodes );
+}
+
+void rocm_test_vector_combinations(unsigned int size)
+{
+  test_vector_combinations(size);
+}
+
+void rocm_test_dualview_combinations(unsigned int size)
+{
+  test_dualview_combinations(size);
+}
+
+void rocm_test_bitset()
+{
+  test_bitset();
+}
+
+
+
+/*TEST_F( rocm, bitset )
+{
+  rocm_test_bitset();
+}*/
+
+#define ROCM_INSERT_TEST( name, num_nodes, num_inserts, num_duplicates, repeat )                                \
+  TEST_F( rocm, UnorderedMap_insert_##name##_##num_nodes##_##num_inserts##_##num_duplicates##_##repeat##x) {   \
+    for (int i=0; i
+  typedef TestDynamicView< double , Kokkos::Experimental::ROCmSpace >
+    TestDynView ;
+
+  for ( int i = 0 ; i < 10 ; ++i ) {
+    TestDynView::run( 100000 + 100 * i );
+  }
+}
+#endif
+
+
+#if defined(KOKKOS_CLASS_LAMBDA)
+TEST_F(rocm, ErrorReporterViaLambda)
+{
+  TestErrorReporter>();
+}
+#endif
+
+TEST_F(rocm, ErrorReporter)
+{
+  TestErrorReporter>();
+}
+
+}
+
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTROCM_PREVENT_EMPTY_LINK_ERROR() {}
+#endif  /* #ifdef KOKKOS_ENABLE_ROCM */
+
diff --git a/lib/kokkos/containers/unit_tests/TestScatterView.hpp b/lib/kokkos/containers/unit_tests/TestScatterView.hpp
new file mode 100644
index 0000000000..42e6c09307
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/TestScatterView.hpp
@@ -0,0 +1,156 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_SCATTER_VIEW_HPP
+#define KOKKOS_TEST_SCATTER_VIEW_HPP
+
+#include 
+
+namespace Test {
+
+template 
+void test_scatter_view_config(int n)
+{
+  Kokkos::View original_view("original_view", n);
+  {
+    auto scatter_view = Kokkos::Experimental::create_scatter_view
+      < Kokkos::Experimental::ScatterSum
+      , duplication
+      , contribution
+      > (original_view);
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+    auto policy = Kokkos::RangePolicy(0, n);
+    auto f = KOKKOS_LAMBDA(int i) {
+      auto scatter_access = scatter_view.access();
+      auto scatter_access_atomic = scatter_view.template access();
+      for (int j = 0; j < 10; ++j) {
+        auto k = (i + j) % n;
+        scatter_access(k, 0) += 4.2;
+        scatter_access_atomic(k, 1) += 2.0;
+        scatter_access(k, 2) += 1.0;
+      }
+    };
+    Kokkos::parallel_for(policy, f, "scatter_view_test");
+#endif
+    Kokkos::Experimental::contribute(original_view, scatter_view);
+    scatter_view.reset_except(original_view);
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+    Kokkos::parallel_for(policy, f, "scatter_view_test");
+#endif
+    Kokkos::Experimental::contribute(original_view, scatter_view);
+  }
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+  auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), original_view);
+  for (typename decltype(host_view)::size_type i = 0; i < host_view.dimension_0(); ++i) {
+    auto val0 = host_view(i, 0);
+    auto val1 = host_view(i, 1);
+    auto val2 = host_view(i, 2);
+    EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-15);
+    EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-15);
+    EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-15);
+  }
+#endif
+  {
+    Kokkos::Experimental::ScatterView
+      < double*[3]
+      , Layout
+      , ExecSpace
+      , Kokkos::Experimental::ScatterSum
+      , duplication
+      , contribution
+      >
+      persistent_view("persistent", n);
+    auto result_view = persistent_view.subview();
+    contribute(result_view, persistent_view);
+  }
+}
+
+template 
+struct TestDuplicatedScatterView {
+  TestDuplicatedScatterView(int n) {
+    test_scatter_view_config(n);
+    test_scatter_view_config(n);
+  }
+};
+
+#ifdef KOKKOS_ENABLE_CUDA
+// disable duplicated instantiation with CUDA until
+// UniqueToken can support it
+template <>
+struct TestDuplicatedScatterView {
+  TestDuplicatedScatterView(int) {
+  }
+};
+#endif
+
+template 
+void test_scatter_view(int n)
+{
+  // all of these configurations should compile okay, but only some of them are
+  // correct and/or sensible in terms of memory use
+  Kokkos::Experimental::UniqueToken unique_token{ExecSpace()};
+
+  // no atomics or duplication is only sensible if the execution space
+  // is running essentially in serial (doesn't have to be Serial though,
+  // we also test OpenMP with one thread: LAMMPS cares about that)
+  if (unique_token.size() == 1) {
+    test_scatter_view_config(n);
+  }
+  test_scatter_view_config(n);
+
+  TestDuplicatedScatterView duptest(n);
+}
+
+} // namespace Test
+
+#endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
+
diff --git a/lib/kokkos/containers/unit_tests/TestSerial.cpp b/lib/kokkos/containers/unit_tests/TestSerial.cpp
index 06c4d9f6ed..c9b7392d48 100644
--- a/lib/kokkos/containers/unit_tests/TestSerial.cpp
+++ b/lib/kokkos/containers/unit_tests/TestSerial.cpp
@@ -58,6 +58,7 @@
 #include 
 #include 
 #include 
+#include 
 
 #include 
 
@@ -67,6 +68,8 @@
 #include 
 #include 
 
+#include 
+
 namespace Test {
 
 class serial : public ::testing::Test {
@@ -85,6 +88,10 @@ TEST_F( serial, dyn_view_api) {
   TestDynViewAPI< double , Kokkos::Serial >();
 }
 
+TEST_F( serial, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Serial >::test_vcpt( 2, 3 );
+}
+
 TEST_F( serial , staticcrsgraph )
 {
   TestStaticCrsGraph::run_test_graph< Kokkos::Serial >();
@@ -142,6 +149,11 @@ TEST_F( serial, bitset )
     test_dualview_combinations(size);               \
   }
 
+#define SERIAL_SCATTERVIEW_TEST( size )             \
+  TEST_F( serial, scatterview_##size##x) {                      \
+    test_scatter_view(size);               \
+  }
+
 SERIAL_INSERT_TEST(close, 100000, 90000, 100, 500, true)
 SERIAL_INSERT_TEST(far, 100000, 90000, 100, 500, false)
 SERIAL_FAILED_INSERT_TEST( 10000, 1000 )
@@ -151,6 +163,10 @@ SERIAL_VECTOR_COMBINE_TEST( 10 )
 SERIAL_VECTOR_COMBINE_TEST( 3057 )
 SERIAL_DUALVIEW_COMBINE_TEST( 10 )
 
+SERIAL_SCATTERVIEW_TEST( 10 )
+
+SERIAL_SCATTERVIEW_TEST( 1000000 )
+
 #undef SERIAL_INSERT_TEST
 #undef SERIAL_FAILED_INSERT_TEST
 #undef SERIAL_ASSIGNEMENT_TEST
diff --git a/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp b/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
index cccb304ec0..aee6ef79b6 100644
--- a/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
+++ b/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
@@ -71,7 +71,7 @@ void run_test_graph()
   }
 
   dx = Kokkos::create_staticcrsgraph( "dx" , graph );
-    hx = Kokkos::create_mirror( dx );
+  hx = Kokkos::create_mirror( dx );
 
   ASSERT_EQ( hx.row_map.dimension_0() - 1 , LENGTH );
 
@@ -83,6 +83,16 @@ void run_test_graph()
       ASSERT_EQ( (int) hx.entries( j + begin ) , graph[i][j] );
     }
   }
+
+  // Test row view access
+  for ( size_t i = 0 ; i < LENGTH ; ++i ) {
+    auto rowView = hx.rowConst(i);
+    ASSERT_EQ( rowView.length, graph[i].size() );
+    for ( size_t j = 0 ; j < rowView.length ; ++j ) {
+      ASSERT_EQ( rowView.colidx( j ) , graph[i][j] );
+      ASSERT_EQ( rowView( j )        , graph[i][j] );
+    }
+  }
 }
 
 template< class Space >
@@ -182,5 +192,6 @@ void run_test_graph3(size_t B, size_t N)
     ASSERT_FALSE((ne>2*((hx.row_map(hx.numRows())+C*hx.numRows())/B))&&(hx.row_block_offsets(i+1)>hx.row_block_offsets(i)+1));
   }
 }
+
 } /* namespace TestStaticCrsGraph */
 
diff --git a/lib/kokkos/containers/unit_tests/TestThreads.cpp b/lib/kokkos/containers/unit_tests/TestThreads.cpp
index 938ec88e90..aca0b57d65 100644
--- a/lib/kokkos/containers/unit_tests/TestThreads.cpp
+++ b/lib/kokkos/containers/unit_tests/TestThreads.cpp
@@ -70,6 +70,8 @@
 #include 
 #include 
 
+#include 
+
 namespace Test {
 
 class threads : public ::testing::Test {
@@ -103,6 +105,10 @@ TEST_F( threads , dyn_view_api) {
   TestDynViewAPI< double , Kokkos::Threads >();
 }
 
+TEST_F( threads, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Threads >::test_vcpt( 2, 3 );
+}
+
 TEST_F( threads , staticcrsgraph )
 {
   TestStaticCrsGraph::run_test_graph< Kokkos::Threads >();
diff --git a/lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp b/lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp
new file mode 100644
index 0000000000..1efd1ddc51
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp
@@ -0,0 +1,213 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+#include 
+#include 
+
+#include 
+#include 
+
+namespace Test {
+
+namespace {
+
+template 
+struct TestViewCtorProp_EmbeddedDim {
+
+  using ViewIntType     = typename Kokkos::View< int**, ExecSpace >;
+  using ViewDoubleType     = typename Kokkos::View< double*, ExecSpace >;
+
+  using DynRankViewIntType     = typename Kokkos::DynRankView< int, ExecSpace >;
+  using DynRankViewDoubleType     = typename Kokkos::DynRankView< double, ExecSpace >;
+
+  // Cuda 7.0 has issues with using a lamda in parallel_for to initialize the view - replace with this functor
+  template < class ViewType >
+  struct Functor {
+
+    ViewType v;
+
+    Functor( const ViewType & v_ ) : v(v_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const int i ) const {
+      v(i) = i;
+    }
+
+  };
+
+
+  static void test_vcpt( const int N0, const int N1 )
+  {
+
+    // Create two views to test
+    {
+      using VIT = typename TestViewCtorProp_EmbeddedDim::ViewIntType ;
+      using VDT = typename TestViewCtorProp_EmbeddedDim::ViewDoubleType ;
+
+      VIT vi1("vi1", N0, N1);
+      VDT vd1("vd1", N0);
+
+      // TEST: Test for common type between two views, one with type double, other with type int
+      // Deduce common value_type and construct a view with that type
+      {
+        // Two views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1, vd1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+      #if 0
+      // debug output
+      for ( int i = 0; i < N0*N1; ++i ) {
+        printf(" Output check: hcv1(%d) = %lf\n ", i, hcv1(i) );
+      }
+
+      printf( " Common value type view: %s \n", typeid( CVT() ).name() );
+      printf( " Common value type: %s \n", typeid( CommonViewValueType() ).name() );
+      if ( std::is_same< CommonViewValueType, double >::value == true ) {
+        printf("Proper common value_type\n");
+      }
+      else {
+        printf("WRONG common value_type\n");
+      }
+      // end debug output
+      #endif
+      }
+
+      {
+        // Single view
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, int>::value) , true ) ;
+      }
+
+    }
+
+    // Create two dynamic rank views to test
+    {
+      using VIT = typename TestViewCtorProp_EmbeddedDim::DynRankViewIntType ;
+      using VDT = typename TestViewCtorProp_EmbeddedDim::DynRankViewDoubleType ;
+
+      VIT vi1("vi1", N0, N1);
+      VDT vd1("vd1", N0);
+
+      // TEST: Test for common type between two views, one with type double, other with type int
+      // Deduce common value_type and construct a view with that type
+      {
+        // Two views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop( vi1, vd1 );
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+      }
+
+      {
+        // Single views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop( vi1 );
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, int>::value) , true ) ;
+      }
+    }
+
+
+  } // end test_vcpt
+
+}; // end struct
+
+} // namespace
+
+} // namespace Test
diff --git a/lib/kokkos/containers/unit_tests/UnitTestMain.cpp b/lib/kokkos/containers/unit_tests/UnitTestMain.cpp
index f952ab3db5..2b73535c83 100644
--- a/lib/kokkos/containers/unit_tests/UnitTestMain.cpp
+++ b/lib/kokkos/containers/unit_tests/UnitTestMain.cpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include 
+#include 
+#include 
 
 int main(int argc, char *argv[]) {
   ::testing::InitGoogleTest(&argc,argv);
diff --git a/lib/kokkos/core/CMakeLists.txt b/lib/kokkos/core/CMakeLists.txt
index 42fce6b2f2..93db0d2ecf 100644
--- a/lib/kokkos/core/CMakeLists.txt
+++ b/lib/kokkos/core/CMakeLists.txt
@@ -2,7 +2,9 @@
 
 TRIBITS_SUBPACKAGE(Core)
 
-ADD_SUBDIRECTORY(src)
+IF(KOKKOS_HAS_TRILINOS)
+  ADD_SUBDIRECTORY(src)
+ENDIF()
 
 TRIBITS_ADD_TEST_DIRECTORIES(unit_test)
 TRIBITS_ADD_TEST_DIRECTORIES(perf_test)
diff --git a/lib/kokkos/core/cmake/KokkosCore_config.h.in b/lib/kokkos/core/cmake/KokkosCore_config.h.in
index 621cd54e1c..599c6b0224 100644
--- a/lib/kokkos/core/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/core/cmake/KokkosCore_config.h.in
@@ -1,15 +1,15 @@
-#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
-#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
-#else
-#define KOKKOS_CORE_CONFIG_H
-#endif
-
 /* The trivial 'src/build_common.sh' creates a config
  * that must stay in sync with this file.
  */
 #cmakedefine KOKKOS_FOR_SIERRA
 
-#ifndef KOKKOS_FOR_SIERRA
+#if !defined(KOKKOS_FOR_SIERRA)
+
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
 
 #cmakedefine KOKKOS_HAVE_CUDA
 #cmakedefine KOKKOS_HAVE_OPENMP
@@ -93,12 +93,6 @@
 #cmakedefine KOKKOS_ARCH_PASCAL60 1
 #cmakedefine KOKKOS_ARCH_PASCAL61 1
 
-// Don't forbid users from defining this macro on the command line,
-// but still make sure that CMake logic can control its definition.
-#ifndef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-#cmakedefine KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA 1
-#endif
-
 // TODO: These are currently not used in Kokkos.  Should they be removed?
 #cmakedefine KOKKOS_HAVE_MPI
 #cmakedefine KOKKOS_HAVE_CUSPARSE
@@ -107,4 +101,4 @@
 #cmakedefine KOKKOS_USING_DEPRECATED_VIEW
 #cmakedefine KOKKOS_HAVE_CXX11
 
-#endif // KOKKOS_FOR_SIERRA
+#endif // !defined(KOKKOS_FOR_SIERRA)
diff --git a/lib/kokkos/core/perf_test/CMakeLists.txt b/lib/kokkos/core/perf_test/CMakeLists.txt
index 9f19a2a73e..84c49a7713 100644
--- a/lib/kokkos/core/perf_test/CMakeLists.txt
+++ b/lib/kokkos/core/perf_test/CMakeLists.txt
@@ -2,6 +2,14 @@
 INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
 INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR})
 
+IF(NOT KOKKOS_HAS_TRILINOS)
+  IF(KOKKOS_SEPARATE_LIBS)
+    set(TEST_LINK_TARGETS kokkoscore)
+  ELSE()
+    set(TEST_LINK_TARGETS kokkos)
+  ENDIF()
+ENDIF()
+
 # warning: PerfTest_CustomReduction.cpp uses
 # ../../algorithms/src/Kokkos_Random.hpp
 # we'll just allow it to be included, but note
@@ -23,7 +31,7 @@ TRIBITS_ADD_EXECUTABLE(
   PerfTestExec
   SOURCES ${SOURCES}
   COMM serial mpi
-  TESTONLYLIBS kokkos_gtest
+  TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 
 TRIBITS_ADD_TEST(
diff --git a/lib/kokkos/core/perf_test/Makefile b/lib/kokkos/core/perf_test/Makefile
index f59e7bbe1c..cdb8e03c1e 100644
--- a/lib/kokkos/core/perf_test/Makefile
+++ b/lib/kokkos/core/perf_test/Makefile
@@ -17,7 +17,8 @@ endif
 CXXFLAGS = -O3 
 #CXXFLAGS += -DGENERIC_REDUCER
 LINK ?= $(CXX)
-LDFLAGS ?= -lpthread
+LDFLAGS ?=
+override LDFLAGS += -lpthread
 
 include $(KOKKOS_PATH)/Makefile.kokkos
 
@@ -43,6 +44,7 @@ TEST_TARGETS += test-atomic
 
 #
 
+ifneq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
 OBJ_MEMPOOL = test_mempool.o 
 TARGETS += KokkosCore_PerformanceTest_Mempool
 TEST_TARGETS += test-mempool
@@ -52,6 +54,7 @@ TEST_TARGETS += test-mempool
 OBJ_TASKDAG = test_taskdag.o 
 TARGETS += KokkosCore_PerformanceTest_TaskDAG
 TEST_TARGETS += test-taskdag
+endif
 
 #
 
@@ -79,7 +82,6 @@ test-mempool: KokkosCore_PerformanceTest_Mempool
 test-taskdag: KokkosCore_PerformanceTest_TaskDAG
 	./KokkosCore_PerformanceTest_TaskDAG
 
-
 build_all: $(TARGETS)
 
 test: $(TEST_TARGETS)
diff --git a/lib/kokkos/core/perf_test/PerfTestMain.cpp b/lib/kokkos/core/perf_test/PerfTestMain.cpp
index d80cfab8b5..832f650b9a 100644
--- a/lib/kokkos/core/perf_test/PerfTestMain.cpp
+++ b/lib/kokkos/core/perf_test/PerfTestMain.cpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include 
+#include 
+
 #include 
 
 namespace Test {
diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt
index 492470d05d..1914b6ba96 100644
--- a/lib/kokkos/core/src/CMakeLists.txt
+++ b/lib/kokkos/core/src/CMakeLists.txt
@@ -1,39 +1,4 @@
 
-TRIBITS_ADD_OPTION_AND_DEFINE(
-  Kokkos_ENABLE_Serial
-  KOKKOS_HAVE_SERIAL
-  "Whether to enable the Kokkos::Serial device.  This device executes \"parallel\" kernels sequentially on a single CPU thread.  It is enabled by default.  If you disable this device, please enable at least one other CPU device, such as Kokkos::OpenMP or Kokkos::Threads."
-  ON
-  )
-
-ASSERT_DEFINED(${PROJECT_NAME}_ENABLE_CXX11)
-ASSERT_DEFINED(${PACKAGE_NAME}_ENABLE_CUDA)
-
-# Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA governs whether Kokkos allows
-# use of lambdas at the outer level of parallel dispatch (that is, as
-# the argument to an outer parallel_for, parallel_reduce, or
-# parallel_scan).  This works with non-CUDA execution spaces if C++11
-# is enabled.  It does not currently work with public releases of
-# CUDA.  If that changes, please change the default here to ON if CUDA
-# and C++11 are ON.
-IF (${PROJECT_NAME}_ENABLE_CXX11)
-  IF (${PACKAGE_NAME}_ENABLE_CUDA)
-    SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT OFF)
-  ELSE ()
-    SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT ON)
-  ENDIF ()
-ELSE ()
-  SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT OFF)
-ENDIF ()
-
-TRIBITS_ADD_OPTION_AND_DEFINE(
-  Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA
-  KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-  "Whether Kokkos allows use of lambdas at the outer level of parallel dispatch (that is, as the argument to an outer parallel_for, parallel_reduce, or parallel_scan).  This requires C++11.  It also does not currently work with public releases of CUDA.  As a result, even if C++11 is enabled, this will be OFF by default if CUDA is enabled.  If this option is ON, the macro KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA will be defined.  For compatibility with Kokkos' Makefile build system, it is also possible to define that macro on the command line."
-  ${Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT}
-  )
-
-TRIBITS_CONFIGURE_FILE(${PACKAGE_NAME}_config.h)
 
 INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
 INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
@@ -44,68 +9,90 @@ SET(TRILINOS_INCDIR ${CMAKE_INSTALL_PREFIX}/${${PROJECT_NAME}_INSTALL_INCLUDE_DI
 
 #-----------------------------------------------------------------------------
 
-SET(HEADERS_PUBLIC "")
-SET(HEADERS_PRIVATE "")
-SET(SOURCES "")
+IF(KOKKOS_LEGACY_TRIBITS)
 
-FILE(GLOB HEADERS_PUBLIC Kokkos*.hpp)
-LIST( APPEND HEADERS_PUBLIC ${CMAKE_CURRENT_BINARY_DIR}/${PACKAGE_NAME}_config.h )
+  ASSERT_DEFINED(${PROJECT_NAME}_ENABLE_CXX11)
+  ASSERT_DEFINED(${PACKAGE_NAME}_ENABLE_CUDA)
+
+  SET(HEADERS_PUBLIC "")
+  SET(HEADERS_PRIVATE "")
+  SET(SOURCES "")
+
+  FILE(GLOB HEADERS_PUBLIC Kokkos*.hpp)
+  LIST( APPEND HEADERS_PUBLIC ${CMAKE_BINARY_DIR}/${PACKAGE_NAME}_config.h )
+
+  #-----------------------------------------------------------------------------
+
+  FILE(GLOB HEADERS_IMPL impl/*.hpp)
+  FILE(GLOB SOURCES_IMPL impl/*.cpp)
+
+  LIST(APPEND HEADERS_PRIVATE ${HEADERS_IMPL} )
+  LIST(APPEND SOURCES         ${SOURCES_IMPL} )
+
+  INSTALL(FILES ${HEADERS_IMPL} DESTINATION ${TRILINOS_INCDIR}/impl/)
+
+  #-----------------------------------------------------------------------------
+
+  FILE(GLOB HEADERS_THREADS Threads/*.hpp)
+  FILE(GLOB SOURCES_THREADS Threads/*.cpp)
+
+  LIST(APPEND HEADERS_PRIVATE ${HEADERS_THREADS} )
+  LIST(APPEND SOURCES         ${SOURCES_THREADS} )
+
+  INSTALL(FILES ${HEADERS_THREADS} DESTINATION ${TRILINOS_INCDIR}/Threads/)
+
+  #-----------------------------------------------------------------------------
+
+  FILE(GLOB HEADERS_OPENMP OpenMP/*.hpp)
+  FILE(GLOB SOURCES_OPENMP OpenMP/*.cpp)
+
+  LIST(APPEND HEADERS_PRIVATE ${HEADERS_OPENMP} )
+  LIST(APPEND SOURCES         ${SOURCES_OPENMP} )
+
+  INSTALL(FILES ${HEADERS_OPENMP} DESTINATION ${TRILINOS_INCDIR}/OpenMP/)
+
+  #-----------------------------------------------------------------------------
+
+  FILE(GLOB HEADERS_CUDA Cuda/*.hpp)
+  FILE(GLOB SOURCES_CUDA Cuda/*.cpp)
+
+  LIST(APPEND HEADERS_PRIVATE ${HEADERS_CUDA} )
+  LIST(APPEND SOURCES         ${SOURCES_CUDA} )
+
+  INSTALL(FILES ${HEADERS_CUDA} DESTINATION ${TRILINOS_INCDIR}/Cuda/)
+
+  #-----------------------------------------------------------------------------
+  FILE(GLOB HEADERS_QTHREADS Qthreads/*.hpp)
+  FILE(GLOB SOURCES_QTHREADS Qthreads/*.cpp)
+
+  LIST(APPEND HEADERS_PRIVATE ${HEADERS_QTHREADS} )
+  LIST(APPEND SOURCES         ${SOURCES_QTHREADS} )
+
+  INSTALL(FILES ${HEADERS_QTHREADS} DESTINATION ${TRILINOS_INCDIR}/Qthreads/)
+
+  TRIBITS_ADD_LIBRARY(
+      kokkoscore
+      HEADERS ${HEADERS_PUBLIC}
+      NOINSTALLHEADERS ${HEADERS_PRIVATE}
+      SOURCES ${SOURCES}
+      DEPLIBS
+      )
 
 #-----------------------------------------------------------------------------
+#  In the new build system, sources are calculated by Makefile.kokkos
+else()
 
-FILE(GLOB HEADERS_IMPL impl/*.hpp)
-FILE(GLOB SOURCES_IMPL impl/*.cpp)
+  INSTALL (DIRECTORY
+           "${CMAKE_CURRENT_SOURCE_DIR}/"
+           DESTINATION ${TRILINOS_INCDIR}
+           FILES_MATCHING PATTERN "*.hpp"
+  )
 
-LIST(APPEND HEADERS_PRIVATE ${HEADERS_IMPL} )
-LIST(APPEND SOURCES         ${SOURCES_IMPL} )
-
-INSTALL(FILES ${HEADERS_IMPL} DESTINATION ${TRILINOS_INCDIR}/impl/)
+  TRIBITS_ADD_LIBRARY(
+      kokkoscore
+      SOURCES ${KOKKOS_CORE_SRCS}
+      DEPLIBS
+      )
 
+endif()
 #-----------------------------------------------------------------------------
-
-FILE(GLOB HEADERS_THREADS Threads/*.hpp)
-FILE(GLOB SOURCES_THREADS Threads/*.cpp)
-
-LIST(APPEND HEADERS_PRIVATE ${HEADERS_THREADS} )
-LIST(APPEND SOURCES         ${SOURCES_THREADS} )
-
-INSTALL(FILES ${HEADERS_THREADS} DESTINATION ${TRILINOS_INCDIR}/Threads/)
-
-#-----------------------------------------------------------------------------
-
-FILE(GLOB HEADERS_OPENMP OpenMP/*.hpp)
-FILE(GLOB SOURCES_OPENMP OpenMP/*.cpp)
-
-LIST(APPEND HEADERS_PRIVATE ${HEADERS_OPENMP} )
-LIST(APPEND SOURCES         ${SOURCES_OPENMP} )
-
-INSTALL(FILES ${HEADERS_OPENMP} DESTINATION ${TRILINOS_INCDIR}/OpenMP/)
-
-#-----------------------------------------------------------------------------
-
-FILE(GLOB HEADERS_CUDA Cuda/*.hpp)
-FILE(GLOB SOURCES_CUDA Cuda/*.cpp)
-
-LIST(APPEND HEADERS_PRIVATE ${HEADERS_CUDA} )
-LIST(APPEND SOURCES         ${SOURCES_CUDA} )
-
-INSTALL(FILES ${HEADERS_CUDA} DESTINATION ${TRILINOS_INCDIR}/Cuda/)
-
-#-----------------------------------------------------------------------------
-FILE(GLOB HEADERS_QTHREADS Qthreads/*.hpp)
-FILE(GLOB SOURCES_QTHREADS Qthreads/*.cpp)
-
-LIST(APPEND HEADERS_PRIVATE ${HEADERS_QTHREADS} )
-LIST(APPEND SOURCES         ${SOURCES_QTHREADS} )
-
-INSTALL(FILES ${HEADERS_QTHREADS} DESTINATION ${TRILINOS_INCDIR}/Qthreads/)
-
-#-----------------------------------------------------------------------------
-
-TRIBITS_ADD_LIBRARY(
-    kokkoscore
-    HEADERS ${HEADERS_PUBLIC}
-    NOINSTALLHEADERS ${HEADERS_PRIVATE}
-    SOURCES ${SOURCES}
-    DEPLIBS
-    )
diff --git a/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
index 341404b9c3..1a5626b04e 100644
--- a/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
+++ b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
@@ -63,7 +63,7 @@
 #include 
 #endif
 
-namespace Kokkos { namespace Experimental { namespace Impl {
+namespace Kokkos { namespace Impl {
 
 // ------------------------------------------------------------------ //
 
@@ -110,21 +110,12 @@ struct apply_impl<2,RP,Functor,void >
   {
 // LL
   if (RP::inner_direction == RP::Left) {
- /*
-    index_type offset_1 = blockIdx.y*m_rp.m_tile[1] + threadIdx.y;
-    index_type offset_0 = blockIdx.x*m_rp.m_tile[0] + threadIdx.x;
-
-    for ( index_type j = offset_1; j < m_rp.m_upper[1], threadIdx.y < m_rp.m_tile[1]; j += (gridDim.y*m_rp.m_tile[1]) ) {
-    for ( index_type i = offset_0; i < m_rp.m_upper[0], threadIdx.x < m_rp.m_tile[0]; i += (gridDim.x*m_rp.m_tile[0]) ) {
-            m_func(i, j);
-    } }
-*/
     for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-      const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+      const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
       if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
 
         for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-          const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+          const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
           if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
             m_func(offset_0 , offset_1);
           }
@@ -134,21 +125,12 @@ struct apply_impl<2,RP,Functor,void >
   }
 // LR
   else {
-/*
-    index_type offset_1 = blockIdx.y*m_rp.m_tile[1] + threadIdx.y;
-    index_type offset_0 = blockIdx.x*m_rp.m_tile[0] + threadIdx.x;
-
-    for ( index_type i = offset_0; i < m_rp.m_upper[0], threadIdx.x < m_rp.m_tile[0]; i += (gridDim.x*m_rp.m_tile[0]) ) {
-    for ( index_type j = offset_1; j < m_rp.m_upper[1], threadIdx.y < m_rp.m_tile[1]; j += (gridDim.y*m_rp.m_tile[1]) ) {
-            m_func(i, j);
-    } }
-*/
     for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-      const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+      const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
       if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
 
         for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-          const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+          const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
           if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
             m_func(offset_0 , offset_1);
           }
@@ -182,21 +164,12 @@ struct apply_impl<2,RP,Functor,Tag>
   {
   if (RP::inner_direction == RP::Left) {
     // Loop over size maxnumblocks until full range covered
-/*
-    index_type offset_1 = blockIdx.y*m_rp.m_tile[1] + threadIdx.y;
-    index_type offset_0 = blockIdx.x*m_rp.m_tile[0] + threadIdx.x;
-
-    for ( index_type j = offset_1; j < m_rp.m_upper[1], threadIdx.y < m_rp.m_tile[1]; j += (gridDim.y*m_rp.m_tile[1]) ) {
-    for ( index_type i = offset_0; i < m_rp.m_upper[0], threadIdx.x < m_rp.m_tile[0]; i += (gridDim.x*m_rp.m_tile[0]) ) {
-            m_func(Tag(), i, j);
-    } }
-*/
     for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-      const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+      const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
       if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
 
         for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-          const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+          const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
           if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
             m_func(Tag(), offset_0 , offset_1);
           }
@@ -205,21 +178,12 @@ struct apply_impl<2,RP,Functor,Tag>
     }
   }
   else {
-/*
-    index_type offset_1 = blockIdx.y*m_rp.m_tile[1] + threadIdx.y;
-    index_type offset_0 = blockIdx.x*m_rp.m_tile[0] + threadIdx.x;
-
-    for ( index_type i = offset_0; i < m_rp.m_upper[0], threadIdx.x < m_rp.m_tile[0]; i += (gridDim.x*m_rp.m_tile[0]) ) {
-    for ( index_type j = offset_1; j < m_rp.m_upper[1], threadIdx.y < m_rp.m_tile[1]; j += (gridDim.y*m_rp.m_tile[1]) ) {
-            m_func(Tag(), i, j);
-    } }
-*/
     for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-      const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+      const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
       if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
 
         for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-          const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+          const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
           if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
             m_func(Tag(), offset_0 , offset_1);
           }
@@ -255,15 +219,15 @@ struct apply_impl<3,RP,Functor,void >
 // LL
     if (RP::inner_direction == RP::Left) {
       for ( index_type tile_id2 = blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
-        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.z;
+        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
         if ( offset_2 < m_rp.m_upper[2] && threadIdx.z < m_rp.m_tile[2] ) {
 
           for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
 
               for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
                 if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
                   m_func(offset_0 , offset_1 , offset_2);
                 }
@@ -276,15 +240,15 @@ struct apply_impl<3,RP,Functor,void >
 // LR
   else {
     for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-      const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+      const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
       if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
 
         for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-          const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+          const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
           if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
 
             for ( index_type tile_id2 = blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
-              const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.z;
+              const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
               if ( offset_2 < m_rp.m_upper[2] && threadIdx.z < m_rp.m_tile[2] ) {
                 m_func(offset_0 , offset_1 , offset_2);
               }
@@ -319,15 +283,15 @@ struct apply_impl<3,RP,Functor,Tag>
   {
     if (RP::inner_direction == RP::Left) {
       for ( index_type tile_id2 = blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
-        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.z;
+        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
         if ( offset_2 < m_rp.m_upper[2] && threadIdx.z < m_rp.m_tile[2] ) {
 
           for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
 
               for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
                 if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
                   m_func(Tag(), offset_0 , offset_1 , offset_2);
                 }
@@ -339,15 +303,15 @@ struct apply_impl<3,RP,Functor,Tag>
     }
     else {
       for ( index_type tile_id0 = blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
-        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + threadIdx.x;
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && threadIdx.x < m_rp.m_tile[0] ) {
 
           for ( index_type tile_id1 = blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
-            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + threadIdx.y;
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && threadIdx.y < m_rp.m_tile[1] ) {
 
               for ( index_type tile_id2 = blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
-                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.z;
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && threadIdx.z < m_rp.m_tile[2] ) {
                   m_func(Tag(), offset_0 , offset_1 , offset_2);
                 }
@@ -398,19 +362,19 @@ struct apply_impl<4,RP,Functor,void >
       const index_type thr_id1 = threadIdx.x / m_rp.m_tile[0];
 
       for ( index_type tile_id3 = blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
-        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + threadIdx.z;
+        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
         if ( offset_3 < m_rp.m_upper[3] && threadIdx.z < m_rp.m_tile[3] ) {
 
           for ( index_type tile_id2 = blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
-            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.y;
+            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
             if ( offset_2 < m_rp.m_upper[2] && threadIdx.y < m_rp.m_tile[2] ) {
 
               for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
                 if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
                   for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
                     if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
                       m_func(offset_0 , offset_1 , offset_2 , offset_3);
                     }
@@ -436,19 +400,19 @@ struct apply_impl<4,RP,Functor,void >
       const index_type thr_id1 = threadIdx.x % m_rp.m_tile[1];
 
       for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
 
           for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
               for ( index_type tile_id2 = blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
-                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.y;
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && threadIdx.y < m_rp.m_tile[2] ) {
 
                   for ( index_type tile_id3 = blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
-                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + threadIdx.z;
+                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
                     if ( offset_3 < m_rp.m_upper[3] && threadIdx.z < m_rp.m_tile[3] ) {
                       m_func(offset_0 , offset_1 , offset_2 , offset_3);
                     }
@@ -498,19 +462,19 @@ struct apply_impl<4,RP,Functor,Tag>
       const index_type thr_id1 = threadIdx.x / m_rp.m_tile[0];
 
       for ( index_type tile_id3 = blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
-        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + threadIdx.z;
+        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
         if ( offset_3 < m_rp.m_upper[3] && threadIdx.z < m_rp.m_tile[3] ) {
 
           for ( index_type tile_id2 = blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
-            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.y;
+            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
             if ( offset_2 < m_rp.m_upper[2] && threadIdx.y < m_rp.m_tile[2] ) {
 
               for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
                 if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
                   for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
                     if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
                       m_func(Tag(), offset_0 , offset_1 , offset_2 , offset_3);
                     }
@@ -535,19 +499,19 @@ struct apply_impl<4,RP,Functor,Tag>
       const index_type thr_id1 = threadIdx.x % m_rp.m_tile[1];
 
       for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
 
           for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + thr_id1;
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
               for ( index_type tile_id2 = blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
-                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + threadIdx.y;
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && threadIdx.y < m_rp.m_tile[2] ) {
 
                   for ( index_type tile_id3 = blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
-                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + threadIdx.z;
+                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
                     if ( offset_3 < m_rp.m_upper[3] && threadIdx.z < m_rp.m_tile[3] ) {
                       m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3);
                     }
@@ -612,23 +576,23 @@ struct apply_impl<5,RP,Functor,void >
       const index_type thr_id3 = threadIdx.y / m_rp.m_tile[2];
 
       for ( index_type tile_id4 = blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
-        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + threadIdx.z;
+        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
         if ( offset_4 < m_rp.m_upper[4] && threadIdx.z < m_rp.m_tile[4] ) {
 
           for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
             if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
               for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                   for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
                     if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
                       for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
                         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
                           m_func(offset_0 , offset_1 , offset_2 , offset_3, offset_4);
                         }
@@ -667,23 +631,23 @@ struct apply_impl<5,RP,Functor,void >
       const index_type thr_id3 = threadIdx.y % m_rp.m_tile[3];
 
       for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
 
           for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
               for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                   for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
                     if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
                       for ( index_type tile_id4 = blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
-                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + threadIdx.z;
+                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
                         if ( offset_4 < m_rp.m_upper[4] && threadIdx.z < m_rp.m_tile[4] ) {
                           m_func(offset_0 , offset_1 , offset_2 , offset_3 , offset_4);
                         }
@@ -747,23 +711,23 @@ struct apply_impl<5,RP,Functor,Tag>
       const index_type thr_id3 = threadIdx.y / m_rp.m_tile[2];
 
       for ( index_type tile_id4 = blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
-        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + threadIdx.z;
+        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
         if ( offset_4 < m_rp.m_upper[4] && threadIdx.z < m_rp.m_tile[4] ) {
 
           for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
             if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
               for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                   for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
                     if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
                       for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
                         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
                           m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3, offset_4);
                         }
@@ -802,23 +766,23 @@ struct apply_impl<5,RP,Functor,Tag>
       const index_type thr_id3 = threadIdx.y % m_rp.m_tile[3];
 
       for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
 
           for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
               for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                   for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
                     if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
                       for ( index_type tile_id4 = blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
-                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + threadIdx.z;
+                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
                         if ( offset_4 < m_rp.m_upper[4] && threadIdx.z < m_rp.m_tile[4] ) {
                           m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3 , offset_4);
                         }
@@ -895,27 +859,27 @@ struct apply_impl<6,RP,Functor,void >
       const index_type thr_id5 = threadIdx.z / m_rp.m_tile[4];
 
       for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
-        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
         if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
 
           for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
-            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
             if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
 
               for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
                 if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
                   for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                     if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                       for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
                         if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
                           for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
                             if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
                               m_func(offset_0 , offset_1 , offset_2 , offset_3, offset_4, offset_5);
                             }
@@ -967,27 +931,27 @@ struct apply_impl<6,RP,Functor,void >
       const index_type thr_id5 = threadIdx.z % m_rp.m_tile[5];
 
       for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
 
           for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
               for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                   for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
                     if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
                       for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
-                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
                         if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
 
                           for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
-                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
                             if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
                               m_func(offset_0 , offset_1 , offset_2 , offset_3 , offset_4 , offset_5);
                             }
@@ -1064,27 +1028,27 @@ struct apply_impl<6,RP,Functor,Tag>
       const index_type thr_id5 = threadIdx.z / m_rp.m_tile[4];
 
       for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
-        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
         if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
 
           for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
-            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
             if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
 
               for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
                 if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
                   for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                     if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                       for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
                         if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
                           for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
                             if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
                               m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3, offset_4, offset_5);
                             }
@@ -1136,27 +1100,27 @@ struct apply_impl<6,RP,Functor,Tag>
       const index_type thr_id5 = threadIdx.z % m_rp.m_tile[5];
 
       for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
-        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
         if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
 
           for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
-            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
             if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
 
               for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
-                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
                 if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
 
                   for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
-                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
                     if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
 
                       for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
-                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
                         if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
 
                           for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
-                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
                             if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
                               m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3 , offset_4 , offset_5);
                             }
@@ -1292,7 +1256,7 @@ protected:
   const Functor    m_func;
 };
 
-} } } //end namespace Kokkos::Experimental::Impl
+} } //end namespace Kokkos::Impl
 
 #endif
 #endif
diff --git a/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp
new file mode 100644
index 0000000000..d59c5c6726
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp
@@ -0,0 +1,2715 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_EXP_ITERATE_TILE_REFACTOR_HPP
+#define KOKKOS_CUDA_EXP_ITERATE_TILE_REFACTOR_HPP
+
+#include 
+#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
+
+#include 
+#include 
+#include 
+
+#include 
+
+// #include
+// Including the file above leads to following type of errors:
+// /home/ndellin/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp(84): error: incomplete type is not allowed
+// use existing Kokkos functionality, e.g. max blocks, once resolved
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include 
+#include 
+#endif
+
+namespace Kokkos { namespace Impl {
+
+namespace Refactor {
+
+// ------------------------------------------------------------------ //
+// ParallelFor iteration pattern
+template< int N , typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile;
+
+//Rank 2
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<2,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+        const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+        if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+          for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+            const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+            if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+              m_func(offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+              m_func(offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<2,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if (RP::inner_direction == RP::Left) {
+      // Loop over size maxnumblocks until full range covered
+      for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+        const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+        if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+          for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+            const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+            if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+              m_func(Tag(), offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+              m_func(Tag(), offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 3
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<3,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
+        if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+                if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+                  m_func(offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+                  m_func(offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<3,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if (RP::inner_direction == RP::Left) {
+      for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
+        if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+                if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+                  m_func(Tag(), offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+                  m_func(Tag(), offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 4
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<4,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
+        if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+
+          for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
+            if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+              for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+                if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                  for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+                    if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                      m_func(offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+                  for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
+                    if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+                      m_func(offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<4,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if (RP::inner_direction == RP::Left) {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
+        if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+
+          for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
+            if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+              for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+                if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                  for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+                    if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                      m_func(Tag(), offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    else {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+                  for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[3];
+                    if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+                      m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 5
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<5,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
+        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+
+          for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+            if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+                    if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                      for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+                        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                          m_func(offset_0 , offset_1 , offset_2 , offset_3, offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
+                        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+                          m_func(offset_0 , offset_1 , offset_2 , offset_3 , offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<5,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
+        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+
+          for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+            if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+                    if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                      for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+                        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                          m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3, offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z + (index_type)m_rp.m_lower[4];
+                        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+                          m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3 , offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 6
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<6,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl4 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl5 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl4 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z % numbl4;
+      const index_type tile_id5 = (index_type)blockIdx.z / numbl4;
+      const index_type thr_id4 = (index_type)threadIdx.z % m_rp.m_tile[4];
+      const index_type thr_id5 = (index_type)threadIdx.z / m_rp.m_tile[4];
+
+      for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
+        if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+
+          for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
+            if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+              for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+                if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                  for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                    if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                      for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+                        if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                          for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+                            if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                              m_func(offset_0 , offset_1 , offset_2 , offset_3, offset_4, offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl5 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl4 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl5 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z / numbl5;
+      const index_type tile_id5 = (index_type)blockIdx.z % numbl5;
+      const index_type thr_id4 = (index_type)threadIdx.z / m_rp.m_tile[5];
+      const index_type thr_id5 = (index_type)threadIdx.z % m_rp.m_tile[5];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
+                        if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+                          for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
+                            if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+                              m_func(offset_0 , offset_1 , offset_2 , offset_3 , offset_4 , offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<6,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl4 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl5 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl4 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z % numbl4;
+      const index_type tile_id5 = (index_type)blockIdx.z / numbl4;
+      const index_type thr_id4 = (index_type)threadIdx.z % m_rp.m_tile[4];
+      const index_type thr_id5 = (index_type)threadIdx.z / m_rp.m_tile[4];
+
+      for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
+        if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+
+          for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
+            if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+              for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+                if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                  for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                    if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                      for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+                        if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                          for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+                            if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                              m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3, offset_4, offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl5 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl4 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl5 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z / numbl5;
+      const index_type tile_id5 = (index_type)blockIdx.z % numbl5;
+      const index_type thr_id4 = (index_type)threadIdx.z / m_rp.m_tile[5];
+      const index_type thr_id5 = (index_type)threadIdx.z % m_rp.m_tile[5];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0 + (index_type)m_rp.m_lower[0];
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1 + (index_type)m_rp.m_lower[1];
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2 + (index_type)m_rp.m_lower[2];
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3 + (index_type)m_rp.m_lower[3];
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4 + (index_type)m_rp.m_lower[4];
+                        if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+                          for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5 + (index_type)m_rp.m_lower[5];
+                            if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+                              m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3 , offset_4 , offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+} // Refactor
+
+// ----------------------------------------------------------------------------------
+
+namespace Reduce {
+
+template < typename T >
+using is_void = std::is_same< T, void >;
+
+template < typename T >
+struct is_array_type : std::false_type
+{
+  using value_type = T;
+};
+
+template < typename T >
+struct is_array_type< T* > : std::true_type
+{
+  using value_type = T;
+};
+
+template < typename T >
+struct is_array_type< T[] > : std::true_type
+{
+  using value_type = T;
+};
+
+// ------------------------------------------------------------------ //
+template< int N , typename RP , typename Functor , typename Tag , typename ValueType , typename Enable = void >
+struct DeviceIterateTile;
+
+// ParallelReduce iteration pattern
+// Scalar reductions
+
+// num_blocks = min( num_tiles, max_num_blocks ); //i.e. determined by number of tiles and reduction algorithm constraints
+// extract n-dim tile offsets (i.e. tile's global starting mulit-index) from the tileid = blockid using tile dimensions
+// local indices within a tile extracted from (index_type)threadIdx.x using tile dims, constrained by blocksize
+// combine tile and local id info for multi-dim global ids
+
+// Pattern:
+// Each block+thread is responsible for a tile+local_id combo (additional when striding by num_blocks)
+// 1. create offset arrays
+// 2. loop over number of tiles, striding by griddim (equal to num tiles, or max num blocks)
+// 3. temps set for tile_idx and thrd_idx, which will be modified
+// 4. if LL vs LR:
+//      determine tile starting point offsets (multidim)
+//      determine local index offsets (multidim)
+//      concatentate tile offset + local offset for global multi-dim index
+//    if offset withinin range bounds AND local offset within tile bounds, call functor
+
+// ValueType = T
+//Rank 2
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,void,ValueType, typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_v ); }
+        }
+      }
+    }
+
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,Tag, ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 3
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,Tag, ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 4
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,Tag,ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 5
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,Tag,ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 6
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,Tag,ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// ValueType = T[], T*
+//Rank 2
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,void,ValueType, typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,Tag, ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_v ); }
+        }
+      } //end for loop over num_tiles - product of tiles in each direction
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 3
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,Tag, ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 4
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,Tag,ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 5
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,Tag,ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 6
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,Tag,ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+} // Reduce
+
+// ----------------------------------------------------------------------------------
+
+} } //end namespace Kokkos::Impl
+
+#endif
+#endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
index 13abcfd93c..f55191e98c 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
@@ -53,6 +53,7 @@
 #include 
 #include 
 #include 
+#include 
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -125,53 +126,12 @@ unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits:
 
 #endif
 
-
-namespace Kokkos {
-namespace Impl {
-  struct CudaLockArraysStruct {
-    int* atomic;
-    int* scratch;
-    int* threadid;
-    int n;
-  };
-}
-}
-__device__ __constant__
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-extern
-#endif
-Kokkos::Impl::CudaLockArraysStruct kokkos_impl_cuda_lock_arrays ;
-
-#define CUDA_SPACE_ATOMIC_MASK 0x1FFFF
-#define CUDA_SPACE_ATOMIC_XOR_MASK 0x15A39
-
 namespace Kokkos {
 namespace Impl {
   void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false);
 }
 }
 
-namespace Kokkos {
-namespace Impl {
-__device__ inline
-bool lock_address_cuda_space(void* ptr) {
-  size_t offset = size_t(ptr);
-  offset = offset >> 2;
-  offset = offset & CUDA_SPACE_ATOMIC_MASK;
-  return (0 == atomicCAS(&kokkos_impl_cuda_lock_arrays.atomic[offset],0,1));
-}
-
-__device__ inline
-void unlock_address_cuda_space(void* ptr) {
-  size_t offset = size_t(ptr);
-  offset = offset >> 2;
-  offset = offset & CUDA_SPACE_ATOMIC_MASK;
-  atomicExch( &kokkos_impl_cuda_lock_arrays.atomic[ offset ], 0);
-}
-
-}
-}
-
 template< typename T >
 inline
 __device__
@@ -192,7 +152,7 @@ namespace Impl {
 // For 2.0 capability: 48 KB L1 and 16 KB shared
 //----------------------------------------------------------------------------
 
-template< class DriverType >
+template< class DriverType>
 __global__
 static void cuda_parallel_launch_constant_memory()
 {
@@ -202,20 +162,45 @@ static void cuda_parallel_launch_constant_memory()
   driver();
 }
 
-template< class DriverType >
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_constant_memory()
+{
+  const DriverType & driver =
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType>
 __global__
 static void cuda_parallel_launch_local_memory( const DriverType driver )
 {
   driver();
 }
 
-template < class DriverType ,
-           bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_local_memory( const DriverType driver )
+{
+  driver();
+}
+
+template < class DriverType
+         , class LaunchBounds = Kokkos::LaunchBounds<>
+         , bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
 struct CudaParallelLaunch ;
 
-template < class DriverType >
-struct CudaParallelLaunch< DriverType , true > {
-
+template < class DriverType
+         , unsigned int MaxThreadsPerBlock
+         , unsigned int MinBlocksPerSM >
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds< MaxThreadsPerBlock 
+                                               , MinBlocksPerSM >
+                         , true >
+{
   inline
   CudaParallelLaunch( const DriverType & driver
                     , const dim3       & grid
@@ -236,28 +221,28 @@ struct CudaParallelLaunch< DriverType , true > {
       if ( CudaTraits::SharedMemoryCapacity < shmem ) {
         Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
       }
-      #ifndef KOKKOS_ARCH_KEPLER //On Kepler the L1 has no benefit since it doesn't cache reads
-      else if ( shmem ) {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferShared ) );
-      } else {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferL1 ) );
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_constant_memory
+                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
       }
       #endif
 
       // Copy functor to constant memory on the device
-      cudaMemcpyToSymbol( kokkos_impl_cuda_constant_memory_buffer , & driver , sizeof(DriverType) );
+      cudaMemcpyToSymbol(
+        kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) );
 
-      #ifndef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-      Kokkos::Impl::CudaLockArraysStruct locks;
-      locks.atomic = atomic_lock_array_cuda_space_ptr(false);
-      locks.scratch = scratch_lock_array_cuda_space_ptr(false);
-      locks.threadid = threadid_lock_array_cuda_space_ptr(false);
-      locks.n = Kokkos::Cuda::concurrency();
-      cudaMemcpyToSymbol( kokkos_impl_cuda_lock_arrays , & locks , sizeof(CudaLockArraysStruct) );
-      #endif
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
 
       // Invoke the driver function on the device
-      cuda_parallel_launch_constant_memory< DriverType ><<< grid , block , shmem , stream >>>();
+      cuda_parallel_launch_constant_memory
+        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+          <<< grid , block , shmem , stream >>>();
 
 #if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
       CUDA_SAFE_CALL( cudaGetLastError() );
@@ -268,8 +253,10 @@ struct CudaParallelLaunch< DriverType , true > {
 };
 
 template < class DriverType >
-struct CudaParallelLaunch< DriverType , false > {
-
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds<>
+                         , true >
+{
   inline
   CudaParallelLaunch( const DriverType & driver
                     , const dim3       & grid
@@ -279,27 +266,136 @@ struct CudaParallelLaunch< DriverType , false > {
   {
     if ( grid.x && ( block.x * block.y * block.z ) ) {
 
+      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
+           sizeof( DriverType ) ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
+      }
+
+      // Fence before changing settings and copying closure
+      Kokkos::Cuda::fence();
+
       if ( CudaTraits::SharedMemoryCapacity < shmem ) {
         Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
       }
-      #ifndef KOKKOS_ARCH_KEPLER //On Kepler the L1 has no benefit since it doesn't cache reads
-      else if ( shmem ) {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_local_memory< DriverType > , cudaFuncCachePreferShared ) );
-      } else {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_local_memory< DriverType > , cudaFuncCachePreferL1 ) );
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_constant_memory< DriverType >
+            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
       }
       #endif
 
-      #ifndef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-      Kokkos::Impl::CudaLockArraysStruct locks;
-      locks.atomic = atomic_lock_array_cuda_space_ptr(false);
-      locks.scratch = scratch_lock_array_cuda_space_ptr(false);
-      locks.threadid = threadid_lock_array_cuda_space_ptr(false);
-      locks.n = Kokkos::Cuda::concurrency();
-      cudaMemcpyToSymbol( kokkos_impl_cuda_lock_arrays , & locks , sizeof(CudaLockArraysStruct) );
+      // Copy functor to constant memory on the device
+      cudaMemcpyToSymbol(
+        kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) );
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_constant_memory< DriverType >
+          <<< grid , block , shmem , stream >>>();
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda::fence();
+#endif
+    }
+  }
+};
+
+template < class DriverType
+         , unsigned int MaxThreadsPerBlock
+         , unsigned int MinBlocksPerSM >
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds< MaxThreadsPerBlock 
+                                               , MinBlocksPerSM >
+                         , false >
+{
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const cudaStream_t stream = 0 )
+  {
+    if ( grid.x && ( block.x * block.y * block.z ) ) {
+
+      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
+           sizeof( DriverType ) ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
+      }
+
+      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_local_memory
+                < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
       #endif
 
-      cuda_parallel_launch_local_memory< DriverType ><<< grid , block , shmem , stream >>>( driver );
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_local_memory
+        < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >
+          <<< grid , block , shmem , stream >>>( driver );
+
+#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
+      CUDA_SAFE_CALL( cudaGetLastError() );
+      Kokkos::Cuda::fence();
+#endif
+    }
+  }
+};
+
+template < class DriverType >
+struct CudaParallelLaunch< DriverType
+                         , Kokkos::LaunchBounds<>
+                         , false >
+{
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const cudaStream_t stream = 0 )
+  {
+    if ( grid.x && ( block.x * block.y * block.z ) ) {
+
+      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
+           sizeof( DriverType ) ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
+      }
+
+      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      #ifndef KOKKOS_ARCH_KEPLER
+      // On Kepler the L1 has no benefit since it doesn't cache reads
+      else {
+        CUDA_SAFE_CALL(
+          cudaFuncSetCacheConfig
+            ( cuda_parallel_launch_local_memory< DriverType >
+            , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 )
+            ) );
+      }
+      #endif
+
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_local_memory< DriverType >
+          <<< grid , block , shmem , stream >>>( driver );
 
 #if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
       CUDA_SAFE_CALL( cudaGetLastError() );
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
index 406b4f1e22..33f77ea835 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -230,18 +230,6 @@ void CudaHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t
   } catch(...) {}
 }
 
-constexpr const char* CudaSpace::name() {
-  return m_name;
-}
-
-constexpr const char* CudaUVMSpace::name() {
-  return m_name;
-}
-
-constexpr const char* CudaHostPinnedSpace::name() {
-  return m_name;
-}
-
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -378,7 +366,7 @@ SharedAllocationRecord< Kokkos::CudaSpace , void >::
   if(Kokkos::Profiling::profileLibraryLoaded()) {
 
     SharedAllocationHeader header ;
-    Kokkos::Impl::DeepCopy::DeepCopy( & header , RecordBase::m_alloc_ptr , sizeof(SharedAllocationHeader) );
+    Kokkos::Impl::DeepCopy( & header , RecordBase::m_alloc_ptr , sizeof(SharedAllocationHeader) );
 
     Kokkos::Profiling::deallocateData(
       Kokkos::Profiling::SpaceHandle(Kokkos::CudaSpace::name()),header.m_label,
@@ -458,7 +446,7 @@ SharedAllocationRecord( const Kokkos::CudaSpace & arg_space
           );
 
   // Copy to device memory
-  Kokkos::Impl::DeepCopy::DeepCopy( RecordBase::m_alloc_ptr , & header , sizeof(SharedAllocationHeader) );
+  Kokkos::Impl::DeepCopy( RecordBase::m_alloc_ptr , & header , sizeof(SharedAllocationHeader) );
 }
 
 SharedAllocationRecord< Kokkos::CudaUVMSpace , void >::
@@ -655,18 +643,19 @@ reallocate_tracked( void * const arg_alloc_ptr
 SharedAllocationRecord< Kokkos::CudaSpace , void > *
 SharedAllocationRecord< Kokkos::CudaSpace , void >::get_record( void * alloc_ptr )
 {
-  using Header     = SharedAllocationHeader ;
   using RecordBase = SharedAllocationRecord< void , void > ;
   using RecordCuda = SharedAllocationRecord< Kokkos::CudaSpace , void > ;
 
 #if 0
+  using Header     = SharedAllocationHeader ;
+
   // Copy the header from the allocation
   Header head ;
 
   Header const * const head_cuda = alloc_ptr ? Header::get_header( alloc_ptr ) : (Header*) 0 ;
 
   if ( alloc_ptr ) {
-    Kokkos::Impl::DeepCopy::DeepCopy( & head , head_cuda , sizeof(SharedAllocationHeader) );
+    Kokkos::Impl::DeepCopy( & head , head_cuda , sizeof(SharedAllocationHeader) );
   }
 
   RecordCuda * const record = alloc_ptr ? static_cast< RecordCuda * >( head.m_record ) : (RecordCuda *) 0 ;
@@ -724,7 +713,7 @@ SharedAllocationRecord< Kokkos::CudaHostPinnedSpace , void >::get_record( void *
 // Iterate records to print orphaned memory ...
 void
 SharedAllocationRecord< Kokkos::CudaSpace , void >::
-print_records( std::ostream & s , const Kokkos::CudaSpace & space , bool detail )
+print_records( std::ostream & s , const Kokkos::CudaSpace & , bool detail )
 {
   SharedAllocationRecord< void , void > * r = & s_root_record ;
 
@@ -735,7 +724,7 @@ print_records( std::ostream & s , const Kokkos::CudaSpace & space , bool detail
   if ( detail ) {
     do {
       if ( r->m_alloc_ptr ) {
-        Kokkos::Impl::DeepCopy::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
+        Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
       }
       else {
         head.m_label[0] = 0 ;
@@ -762,7 +751,7 @@ print_records( std::ostream & s , const Kokkos::CudaSpace & space , bool detail
               , reinterpret_cast( r->m_dealloc )
               , head.m_label
               );
-      std::cout << buffer ;
+      s << buffer ;
       r = r->m_next ;
     } while ( r != & s_root_record );
   }
@@ -770,7 +759,7 @@ print_records( std::ostream & s , const Kokkos::CudaSpace & space , bool detail
     do {
       if ( r->m_alloc_ptr ) {
 
-        Kokkos::Impl::DeepCopy::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
+        Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
 
         //Formatting dependent on sizeof(uintptr_t)
         const char * format_string;
@@ -792,7 +781,7 @@ print_records( std::ostream & s , const Kokkos::CudaSpace & space , bool detail
       else {
         snprintf( buffer , 256 , "Cuda [ 0 + 0 ]\n" );
       }
-      std::cout << buffer ;
+      s << buffer ;
       r = r->m_next ;
     } while ( r != & s_root_record );
   }
@@ -800,95 +789,18 @@ print_records( std::ostream & s , const Kokkos::CudaSpace & space , bool detail
 
 void
 SharedAllocationRecord< Kokkos::CudaUVMSpace , void >::
-print_records( std::ostream & s , const Kokkos::CudaUVMSpace & space , bool detail )
+print_records( std::ostream & s , const Kokkos::CudaUVMSpace & , bool detail )
 {
   SharedAllocationRecord< void , void >::print_host_accessible_records( s , "CudaUVM" , & s_root_record , detail );
 }
 
 void
 SharedAllocationRecord< Kokkos::CudaHostPinnedSpace , void >::
-print_records( std::ostream & s , const Kokkos::CudaHostPinnedSpace & space , bool detail )
+print_records( std::ostream & s , const Kokkos::CudaHostPinnedSpace & , bool detail )
 {
   SharedAllocationRecord< void , void >::print_host_accessible_records( s , "CudaHostPinned" , & s_root_record , detail );
 }
 
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace {
-  __global__ void init_lock_array_kernel_atomic() {
-    unsigned i = blockIdx.x*blockDim.x + threadIdx.x;
-
-    if(i>>();
-    init_lock_array_kernel_scratch_threadid<<<(Kokkos::Cuda::concurrency()+255)/256,256>>>(Kokkos::Cuda::concurrency());
-  }
-}
-
 void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
   static void* ptr = NULL;
   static std::int64_t current_size = 0;
@@ -908,8 +820,8 @@ void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
   return ptr;
 }
 
-}
-}
+} // namespace Impl
+} // namespace Kokkos
 #else
 void KOKKOS_CORE_SRC_CUDA_CUDASPACE_PREVENT_LINK_ERROR() {}
 #endif // KOKKOS_ENABLE_CUDA
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
index daf55cbd97..a63fb0cda4 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
@@ -51,6 +51,7 @@
 
 #include 
 #include 
+#include 
 #include 
 #include 
 
@@ -69,9 +70,6 @@
 __device__ __constant__
 unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ;
 
-__device__ __constant__
-Kokkos::Impl::CudaLockArraysStruct kokkos_impl_cuda_lock_arrays ;
-
 #endif
 
 /*--------------------------------------------------------------------------*/
@@ -103,6 +101,7 @@ int cuda_kernel_arch()
   return arch ;
 }
 
+#ifdef KOKKOS_ENABLE_CUDA_UVM
 bool cuda_launch_blocking()
 {
   const char * env = getenv("CUDA_LAUNCH_BLOCKING");
@@ -111,16 +110,13 @@ bool cuda_launch_blocking()
 
   return atoi(env);
 }
+#endif
 
 }
 
 void cuda_device_synchronize()
 {
-//  static const bool launch_blocking = cuda_launch_blocking();
-
-//  if (!launch_blocking) {
-    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
-//  }
+  CUDA_SAFE_CALL( cudaDeviceSynchronize() );
 }
 
 void cuda_internal_error_throw( cudaError e , const char * name, const char * file, const int line )
@@ -240,6 +236,7 @@ public:
   unsigned    m_maxWarpCount ;
   unsigned    m_maxBlock ;
   unsigned    m_maxSharedWords ;
+  uint32_t    m_maxConcurrency ;
   size_type   m_scratchSpaceCount ;
   size_type   m_scratchFlagsCount ;
   size_type   m_scratchUnifiedCount ;
@@ -248,6 +245,7 @@ public:
   size_type * m_scratchSpace ;
   size_type * m_scratchFlags ;
   size_type * m_scratchUnified ;
+  uint32_t  * m_scratchConcurrentBitset ;
   cudaStream_t * m_stream ;
 
   static int was_initialized;
@@ -274,6 +272,7 @@ public:
     , m_maxWarpCount( 0 )
     , m_maxBlock( 0 )
     , m_maxSharedWords( 0 )
+    , m_maxConcurrency( 0 )
     , m_scratchSpaceCount( 0 )
     , m_scratchFlagsCount( 0 )
     , m_scratchUnifiedCount( 0 )
@@ -282,6 +281,7 @@ public:
     , m_scratchSpace( 0 )
     , m_scratchFlags( 0 )
     , m_scratchUnified( 0 )
+    , m_scratchConcurrentBitset( 0 )
     , m_stream( 0 )
     {}
 
@@ -327,7 +327,8 @@ CudaInternal::~CudaInternal()
   if ( m_stream ||
        m_scratchSpace ||
        m_scratchFlags ||
-       m_scratchUnified ) {
+       m_scratchUnified ||
+       m_scratchConcurrentBitset ) {
     std::cerr << "Kokkos::Cuda ERROR: Failed to call Kokkos::Cuda::finalize()"
               << std::endl ;
     std::cerr.flush();
@@ -339,6 +340,7 @@ CudaInternal::~CudaInternal()
   m_maxWarpCount            = 0 ;
   m_maxBlock                = 0 ;
   m_maxSharedWords          = 0 ;
+  m_maxConcurrency          = 0 ;
   m_scratchSpaceCount       = 0 ;
   m_scratchFlagsCount       = 0 ;
   m_scratchUnifiedCount     = 0 ;
@@ -347,6 +349,7 @@ CudaInternal::~CudaInternal()
   m_scratchSpace            = 0 ;
   m_scratchFlags            = 0 ;
   m_scratchUnified          = 0 ;
+  m_scratchConcurrentBitset = 0 ;
   m_stream                  = 0 ;
 }
 
@@ -418,7 +421,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
       std::string msg = ss.str();
       Kokkos::abort( msg.c_str() );
     }
-    if ( compiled_major != cudaProp.major || compiled_minor != cudaProp.minor ) {
+    if ( Kokkos::show_warnings() && (compiled_major != cudaProp.major || compiled_minor != cudaProp.minor) ) {
       std::cerr << "Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability "
                 << compiled_major << "." << compiled_minor
                 << " on device with compute capability "
@@ -464,7 +467,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
 
     m_scratchUnifiedSupported = cudaProp.unifiedAddressing ;
 
-    if ( ! m_scratchUnifiedSupported ) {
+    if ( Kokkos::show_warnings() && ! m_scratchUnifiedSupported ) {
       std::cout << "Kokkos::Cuda device "
                 << cudaProp.name << " capability "
                 << cudaProp.major << "." << cudaProp.minor
@@ -485,6 +488,33 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
       (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) );
     }
     //----------------------------------
+    // Concurrent bitset for obtaining unique tokens from within
+    // an executing kernel.
+    {
+      const unsigned max_threads_per_sm = 2048 ; // up to capability 7.0
+
+      m_maxConcurrency =
+        max_threads_per_sm * cudaProp.multiProcessorCount ;
+
+      const int32_t buffer_bound =
+         Kokkos::Impl::concurrent_bitset::buffer_bound( m_maxConcurrency );
+
+      // Allocate and initialize uint32_t[ buffer_bound ]
+
+      typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ;
+
+      Record * const r = Record::allocate( Kokkos::CudaSpace()
+                                         , "InternalScratchBitset"
+                                         , sizeof(uint32_t) * buffer_bound );
+
+      Record::increment( r );
+
+      m_scratchConcurrentBitset = reinterpret_cast( r->data() );
+
+      CUDA_SAFE_CALL( cudaMemset( m_scratchConcurrentBitset , 0 , sizeof(uint32_t) * buffer_bound ) );
+
+    }
+    //----------------------------------
 
     if ( stream_count ) {
       m_stream = (cudaStream_t*) ::malloc( stream_count * sizeof(cudaStream_t) );
@@ -515,7 +545,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
   }
 
   #ifdef KOKKOS_ENABLE_CUDA_UVM
-    if(!cuda_launch_blocking()) {
+    if( Kokkos::show_warnings() && !cuda_launch_blocking() ) {
       std::cout << "Kokkos::Cuda::initialize WARNING: Cuda is allocating into UVMSpace by default" << std::endl;
       std::cout << "                                  without setting CUDA_LAUNCH_BLOCKING=1." << std::endl;
       std::cout << "                                  The code must call Cuda::fence() after each kernel" << std::endl;
@@ -531,7 +561,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
     bool visible_devices_one=true;
     if (env_visible_devices == 0) visible_devices_one=false;
 
-    if(!visible_devices_one && !force_device_alloc) {
+    if( Kokkos::show_warnings() && (!visible_devices_one && !force_device_alloc) ) {
       std::cout << "Kokkos::Cuda::initialize WARNING: Cuda is allocating into UVMSpace by default" << std::endl;
       std::cout << "                                  without setting CUDA_MANAGED_FORCE_DEVICE_ALLOC=1 or " << std::endl;
       std::cout << "                                  setting CUDA_VISIBLE_DEVICES." << std::endl;
@@ -543,16 +573,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
   cudaThreadSetCacheConfig(cudaFuncCachePreferShared);
 
   // Init the array for used for arbitrarily sized atomics
-  Impl::init_lock_arrays_cuda_space();
-
-  #ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-  Kokkos::Impl::CudaLockArraysStruct locks;
-  locks.atomic = atomic_lock_array_cuda_space_ptr(false);
-  locks.scratch = scratch_lock_array_cuda_space_ptr(false);
-  locks.threadid = threadid_lock_array_cuda_space_ptr(false);
-  locks.n = Kokkos::Cuda::concurrency();
-  cudaMemcpyToSymbol( kokkos_impl_cuda_lock_arrays , & locks , sizeof(CudaLockArraysStruct) );
-  #endif
+  Impl::initialize_host_cuda_lock_arrays();
 }
 
 //----------------------------------------------------------------------------
@@ -635,9 +656,7 @@ void CudaInternal::finalize()
   was_finalized = 1;
   if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) {
 
-    atomic_lock_array_cuda_space_ptr(true);
-    scratch_lock_array_cuda_space_ptr(true);
-    threadid_lock_array_cuda_space_ptr(true);
+    Impl::finalize_host_cuda_lock_arrays();
 
     if ( m_stream ) {
       for ( size_type i = 1 ; i < m_streamCount ; ++i ) {
@@ -653,6 +672,7 @@ void CudaInternal::finalize()
     RecordCuda::decrement( RecordCuda::get_record( m_scratchFlags ) );
     RecordCuda::decrement( RecordCuda::get_record( m_scratchSpace ) );
     RecordHost::decrement( RecordHost::get_record( m_scratchUnified ) );
+    RecordCuda::decrement( RecordCuda::get_record( m_scratchConcurrentBitset ) );
 
     m_cudaDev             = -1 ;
     m_multiProcCount      = 0 ;
@@ -666,6 +686,7 @@ void CudaInternal::finalize()
     m_scratchSpace        = 0 ;
     m_scratchFlags        = 0 ;
     m_scratchUnified      = 0 ;
+    m_scratchConcurrentBitset = 0 ;
     m_stream              = 0 ;
   }
 }
@@ -713,9 +734,8 @@ namespace Kokkos {
 Cuda::size_type Cuda::detect_device_count()
 { return Impl::CudaInternalDevices::singleton().m_cudaDevCount ; }
 
-int Cuda::concurrency() {
-  return 131072;
-}
+int Cuda::concurrency()
+{ return Impl::CudaInternal::singleton().m_maxConcurrency ; }
 
 int Cuda::is_initialized()
 { return Impl::CudaInternal::singleton().is_initialized(); }
@@ -798,7 +818,22 @@ void Cuda::fence()
 const char* Cuda::name() { return "Cuda"; }
 
 } // namespace Kokkos
+
+namespace Kokkos {
+namespace Experimental {
+
+UniqueToken< Kokkos::Cuda , Kokkos::Experimental::UniqueTokenScope::Global >::
+UniqueToken( Kokkos::Cuda const & )
+  : m_buffer( Kokkos::Impl::CudaInternal::singleton().m_scratchConcurrentBitset )
+  , m_count(  Kokkos::Impl::CudaInternal::singleton().m_maxConcurrency )
+  {}
+
+} // namespace Experimental
+} // namespace Kokkos
+
 #else
+
 void KOKKOS_CORE_SRC_CUDA_IMPL_PREVENT_LINK_ERROR() {}
+
 #endif // KOKKOS_ENABLE_CUDA
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp
new file mode 100644
index 0000000000..237022ad23
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp
@@ -0,0 +1,119 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include 
+#include 
+#include 
+
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+namespace Kokkos {
+namespace Impl {
+__device__ __constant__
+CudaLockArrays g_device_cuda_lock_arrays = { nullptr, nullptr, 0 };
+}
+}
+#endif
+
+namespace Kokkos {
+
+namespace {
+
+__global__ void init_lock_array_kernel_atomic() {
+  unsigned i = blockIdx.x*blockDim.x + threadIdx.x;
+  if(i>>();
+  init_lock_array_kernel_threadid<<<(Kokkos::Cuda::concurrency()+255)/256,256>>>(Kokkos::Cuda::concurrency());
+  CUDA_SAFE_CALL(cudaDeviceSynchronize());
+}
+
+void finalize_host_cuda_lock_arrays() {
+  if (g_host_cuda_lock_arrays.atomic == nullptr) return;
+  cudaFree(g_host_cuda_lock_arrays.atomic);
+  g_host_cuda_lock_arrays.atomic = nullptr;
+  cudaFree(g_host_cuda_lock_arrays.scratch);
+  g_host_cuda_lock_arrays.scratch = nullptr;
+  g_host_cuda_lock_arrays.n = 0;
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+  KOKKOS_COPY_CUDA_LOCK_ARRAYS_TO_DEVICE();
+#endif
+}
+
+} // namespace Impl
+
+} // namespace Kokkos
+
+#else
+
+void KOKKOS_CORE_SRC_CUDA_CUDA_LOCKS_PREVENT_LINK_ERROR() {}
+
+#endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp
new file mode 100644
index 0000000000..d01f06fb4f
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp
@@ -0,0 +1,166 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_LOCKS_HPP
+#define KOKKOS_CUDA_LOCKS_HPP
+
+#include 
+
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include 
+
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+struct CudaLockArrays {
+  std::int32_t* atomic;
+  std::int32_t* scratch;
+  std::int32_t n;
+};
+
+/// \brief This global variable in Host space is the central definition
+///        of these arrays.
+extern Kokkos::Impl::CudaLockArrays g_host_cuda_lock_arrays ;
+
+/// \brief After this call, the g_host_cuda_lock_arrays variable has
+///        valid, initialized arrays.
+///
+/// This call is idempotent.
+void initialize_host_cuda_lock_arrays();
+
+/// \brief After this call, the g_host_cuda_lock_arrays variable has
+///        all null pointers, and all array memory has been freed.
+///
+/// This call is idempotent.
+void finalize_host_cuda_lock_arrays();
+
+} // namespace Impl
+} // namespace Kokkos
+
+#if defined( __CUDACC__ )
+
+namespace Kokkos {
+namespace Impl {
+
+/// \brief This global variable in CUDA space is what kernels use
+///        to get access to the lock arrays.
+///
+/// When relocatable device code is enabled, there can be one single
+/// instance of this global variable for the entire executable,
+/// whose definition will be in Kokkos_Cuda_Locks.cpp (and whose declaration
+/// here must then be extern.
+/// This one instance will be initialized by initialize_host_cuda_lock_arrays
+/// and need not be modified afterwards.
+///
+/// When relocatable device code is disabled, an instance of this variable
+/// will be created in every translation unit that sees this header file
+/// (we make this clear by marking it static, meaning no other translation
+///  unit can link to it).
+/// Since the Kokkos_Cuda_Locks.cpp translation unit cannot initialize the
+/// instances in other translation units, we must update this CUDA global
+/// variable based on the Host global variable prior to running any kernels
+/// that will use it.
+/// That is the purpose of the KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE macro.
+__device__ __constant__
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+extern
+#endif
+Kokkos::Impl::CudaLockArrays g_device_cuda_lock_arrays ;
+
+#define CUDA_SPACE_ATOMIC_MASK 0x1FFFF
+
+/// \brief Aquire a lock for the address
+///
+/// This function tries to aquire the lock for the hash value derived
+/// from the provided ptr. If the lock is successfully aquired the
+/// function returns true. Otherwise it returns false.
+__device__ inline
+bool lock_address_cuda_space(void* ptr) {
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & CUDA_SPACE_ATOMIC_MASK;
+  return (0 == atomicCAS(&Kokkos::Impl::g_device_cuda_lock_arrays.atomic[offset],0,1));
+}
+
+/// \brief Release lock for the address
+///
+/// This function releases the lock for the hash value derived
+/// from the provided ptr. This function should only be called
+/// after previously successfully aquiring a lock with
+/// lock_address.
+__device__ inline
+void unlock_address_cuda_space(void* ptr) {
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & CUDA_SPACE_ATOMIC_MASK;
+  atomicExch( &Kokkos::Impl::g_device_cuda_lock_arrays.atomic[ offset ], 0);
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/* Dan Ibanez: it is critical that this code be a macro, so that it will
+   capture the right address for Kokkos::Impl::g_device_cuda_lock_arrays!
+   putting this in an inline function will NOT do the right thing! */
+#define KOKKOS_COPY_CUDA_LOCK_ARRAYS_TO_DEVICE() \
+{ \
+  CUDA_SAFE_CALL(cudaMemcpyToSymbol( \
+        Kokkos::Impl::g_device_cuda_lock_arrays , \
+        & Kokkos::Impl::g_host_cuda_lock_arrays , \
+        sizeof(Kokkos::Impl::CudaLockArrays) ) ); \
+}
+
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+#define KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE()
+#else
+#define KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE() KOKKOS_COPY_CUDA_LOCK_ARRAYS_TO_DEVICE()
+#endif
+
+#endif /* defined( __CUDACC__ ) */
+
+#endif /* defined( KOKKOS_ENABLE_CUDA ) */
+
+#endif /* #ifndef KOKKOS_CUDA_LOCKS_HPP */
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
index 0c8c700e8f..5fd442ffc9 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
@@ -58,6 +58,7 @@
 #include 
 #include 
 #include 
+#include 
 #include 
 
 #if defined(KOKKOS_ENABLE_PROFILING)
@@ -65,6 +66,8 @@
 #include 
 #endif
 
+#include 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
@@ -318,6 +321,7 @@ private:
   typedef Kokkos::RangePolicy< Traits ... > Policy;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::launch_bounds LaunchBounds ;
 
   const FunctorType  m_functor ;
   const Policy       m_policy ;
@@ -363,7 +367,7 @@ public:
       const dim3 block(  1 , CudaTraits::WarpSize * cuda_internal_maximum_warp_count(), 1);
       const dim3 grid( std::min( ( nwork + block.y - 1 ) / block.y , cuda_internal_maximum_grid_count() ) , 1 , 1);
 
-      CudaParallelLaunch< ParallelFor >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
     }
 
   ParallelFor( const FunctorType  & arg_functor ,
@@ -373,6 +377,115 @@ public:
     { }
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::MDRangePolicy< Traits ... >
+                 , Kokkos::Cuda
+                 >
+{
+private:
+  typedef Kokkos::MDRangePolicy< Traits ...  > Policy ;
+  using RP = Policy;
+  typedef typename Policy::array_index_type array_index_type;
+  typedef typename Policy::index_type index_type;
+  typedef typename Policy::launch_bounds LaunchBounds;
+
+
+  const FunctorType m_functor ;
+  const Policy      m_rp ;
+
+public:
+
+  inline
+  __device__
+  void operator()(void) const
+    {
+      Kokkos::Impl::Refactor::DeviceIterateTile(m_rp,m_functor).exec_range();
+    }
+
+
+  inline
+  void execute() const
+  {
+    const array_index_type maxblocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+    if ( RP::rank == 2 )
+    {
+      const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , 1);
+      const dim3 grid(
+            std::min( ( m_rp.m_upper[0] - m_rp.m_lower[0] + block.x - 1 ) / block.x , maxblocks )
+          , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks )
+          , 1
+          );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 3 )
+    {
+      const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , m_rp.m_tile[2] );
+      const dim3 grid(
+          std::min( ( m_rp.m_upper[0] - m_rp.m_lower[0] + block.x - 1 ) / block.x , maxblocks )
+        , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks )
+        , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.z - 1 ) / block.z , maxblocks )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 4 )
+    {
+      // id0,id1 encoded within threadIdx.x; id2 to threadIdx.y; id3 to threadIdx.z
+      const dim3 block( m_rp.m_tile[0]*m_rp.m_tile[1] , m_rp.m_tile[2] , m_rp.m_tile[3] );
+      const dim3 grid(
+          std::min( static_cast( m_rp.m_tile_end[0] * m_rp.m_tile_end[1] )
+                  , static_cast(maxblocks) )
+        , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.y - 1 ) / block.y , maxblocks )
+        , std::min( ( m_rp.m_upper[3] - m_rp.m_lower[3] + block.z - 1 ) / block.z , maxblocks )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 5 )
+    {
+      // id0,id1 encoded within threadIdx.x; id2,id3 to threadIdx.y; id4 to threadIdx.z
+      const dim3 block( m_rp.m_tile[0]*m_rp.m_tile[1] , m_rp.m_tile[2]*m_rp.m_tile[3] , m_rp.m_tile[4] );
+      const dim3 grid(
+          std::min( static_cast( m_rp.m_tile_end[0] * m_rp.m_tile_end[1] )
+                  , static_cast(maxblocks) )
+        , std::min( static_cast( m_rp.m_tile_end[2] * m_rp.m_tile_end[3] )
+                  , static_cast(maxblocks) )
+        , std::min( ( m_rp.m_upper[4] - m_rp.m_lower[4] + block.z - 1 ) / block.z , maxblocks )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 6 )
+    {
+      // id0,id1 encoded within threadIdx.x; id2,id3 to threadIdx.y; id4,id5 to threadIdx.z
+      const dim3 block( m_rp.m_tile[0]*m_rp.m_tile[1] , m_rp.m_tile[2]*m_rp.m_tile[3] , m_rp.m_tile[4]*m_rp.m_tile[5] );
+      const dim3 grid(
+          std::min( static_cast( m_rp.m_tile_end[0] * m_rp.m_tile_end[1] )
+                  , static_cast(maxblocks) )
+        ,  std::min( static_cast( m_rp.m_tile_end[2] * m_rp.m_tile_end[3] )
+                  , static_cast(maxblocks) )
+        , std::min( static_cast( m_rp.m_tile_end[4] * m_rp.m_tile_end[5] )
+                  , static_cast(maxblocks) )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else
+    {
+      printf("Kokkos::MDRange Error: Exceeded rank bounds with Cuda\n");
+      Kokkos::abort("Aborting");
+    }
+
+  } //end execute
+
+//  inline
+  ParallelFor( const FunctorType & arg_functor
+             , Policy arg_policy )
+    : m_functor( arg_functor )
+    , m_rp(  arg_policy )
+    {}
+};
+
+
 template< class FunctorType , class ... Properties >
 class ParallelFor< FunctorType
                  , Kokkos::TeamPolicy< Properties ... >
@@ -384,6 +497,7 @@ private:
   typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... >   Policy ;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::launch_bounds  LaunchBounds ;
 
 public:
 
@@ -430,15 +544,15 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __shared__ int base_thread_id;
       if (threadIdx.x==0 && threadIdx.y==0 ) {
-        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % kokkos_impl_cuda_lock_arrays.n;
+        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % Kokkos::Impl::g_device_cuda_lock_arrays.n;
         threadid = ((threadid + blockDim.x * blockDim.y-1)/(blockDim.x * blockDim.y)) * blockDim.x * blockDim.y;
-        if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
+        if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
         int done = 0;
         while (!done) {
-          done = (0 == atomicCAS(&kokkos_impl_cuda_lock_arrays.atomic[threadid],0,1));
+          done = (0 == atomicCAS(&Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid],0,1));
           if(!done) {
             threadid += blockDim.x * blockDim.y;
-            if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid = 0;
+            if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid = 0;
           }
         }
         base_thread_id = threadid;
@@ -448,7 +562,8 @@ public:
     }
 
 
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+    const int int_league_size = (int)m_league_size;
+    for ( int league_rank = blockIdx.x ; league_rank < int_league_size ; league_rank += gridDim.x ) {
 
       this-> template exec_team< WorkTag >(
         typename Policy::member_type( kokkos_impl_cuda_shared_memory()
@@ -462,7 +577,7 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __syncthreads();
       if (threadIdx.x==0 && threadIdx.y==0 )
-        kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+        Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid]=0;
     }
   }
 
@@ -473,7 +588,7 @@ public:
       const dim3 grid( int(m_league_size) , 1 , 1 );
       const dim3 block( int(m_vector_size) , int(m_team_size) , 1 );
 
-      CudaParallelLaunch< ParallelFor >( *this, grid, block, shmem_size_total ); // copy to device and execute
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute
 
     }
 
@@ -529,13 +644,15 @@ private:
   typedef typename Policy::WorkRange    WorkRange ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::member_type  Member ;
+  typedef typename Policy::launch_bounds LaunchBounds ;
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
-  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTagFwd > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTagFwd > ValueJoin ;
 
 public:
 
@@ -563,6 +680,7 @@ private:
   typedef int DummySHMEMReductionType;
 
 public:
+  // Make the exec_range calls call to Reduce::DeviceIterateTile
   template< class TagType >
   __device__ inline
   typename std::enable_if< std::is_same< TagType , void >::value >::type
@@ -604,7 +722,7 @@ public:
     }
 
     // Reduce with final value at blockDim.y - 1 location.
-    if ( cuda_single_inter_block_reduce_scan(
+    if ( cuda_single_inter_block_reduce_scan(
            ReducerConditional::select(m_functor , m_reducer) , blockIdx.x , gridDim.x ,
            kokkos_impl_cuda_shared_memory() , m_scratch_space , m_scratch_flags ) ) {
 
@@ -614,7 +732,7 @@ public:
       size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
 
       if ( threadIdx.y == 0 ) {
-        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , shared );
+        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , shared );
       }
 
       if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
@@ -649,11 +767,11 @@ public:
 
     value_type init;
     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &init);
-     if(Impl::cuda_inter_block_reduction
+     if(Impl::cuda_inter_block_reduction
             (value,init,ValueJoin(ReducerConditional::select(m_functor , m_reducer)),m_scratch_space,result,m_scratch_flags,max_active_thread)) {
        const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
        if(id==0) {
-         Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , (void*) &value );
+         Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , (void*) &value );
          *result = value;
        }
      }
@@ -686,7 +804,7 @@ public:
 
       const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y );
 
-      CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem ); // copy to device and execute
+      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
 
       Cuda::fence();
 
@@ -737,6 +855,233 @@ public:
   { }
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::MDRangePolicy< Traits ... >
+                    , ReducerType
+                    , Kokkos::Cuda
+                    >
+{
+private:
+
+  typedef Kokkos::MDRangePolicy< Traits ... > Policy ;
+  typedef typename Policy::array_index_type                 array_index_type;
+  typedef typename Policy::index_type                       index_type;
+
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::member_type  Member ;
+  typedef typename Policy::launch_bounds LaunchBounds;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTagFwd > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTagFwd > ValueJoin ;
+
+public:
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::value_type      value_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef FunctorType                           functor_type ;
+  typedef Cuda::size_type                       size_type ;
+
+  // Algorithmic constraints: blockSize is a power of two AND blockDim.y == blockDim.z == 1
+
+  const FunctorType   m_functor ;
+  const Policy        m_policy ; // used for workrange and nwork
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+  size_type *         m_scratch_space ;
+  size_type *         m_scratch_flags ;
+  size_type *         m_unified_space ;
+
+  typedef typename Kokkos::Impl::Reduce::DeviceIterateTile DeviceIteratePattern;
+
+  // Shall we use the shfl based reduction or not (only use it for static sized types of more than 128bit
+  enum { UseShflReduction = ((sizeof(value_type)>2*sizeof(double)) && ValueTraits::StaticValueSize) };
+  // Some crutch to do function overloading
+private:
+  typedef double DummyShflReductionType;
+  typedef int DummySHMEMReductionType;
+
+public:
+  inline
+  __device__
+  void
+  exec_range( reference_type update ) const
+  {
+    Kokkos::Impl::Reduce::DeviceIterateTile(m_policy, m_functor, update).exec_range();
+  }
+
+  inline
+  __device__
+  void operator() (void) const {
+    run(Kokkos::Impl::if_c::select(1,1.0) );
+  }
+
+  __device__ inline
+  void run(const DummySHMEMReductionType& ) const
+  {
+    const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+      word_count( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) / sizeof(size_type) );
+
+    {
+      reference_type value =
+        ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , kokkos_impl_cuda_shared_memory() + threadIdx.y * word_count.value );
+
+      // Number of blocks is bounded so that the reduction can be limited to two passes.
+      // Each thread block is given an approximately equal amount of work to perform.
+      // Accumulate the values for this block.
+      // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+      this-> exec_range( value );
+    }
+
+    // Reduce with final value at blockDim.y - 1 location.
+    // Problem: non power-of-two blockDim
+    if ( cuda_single_inter_block_reduce_scan(
+           ReducerConditional::select(m_functor , m_reducer) , blockIdx.x , gridDim.x ,
+           kokkos_impl_cuda_shared_memory() , m_scratch_space , m_scratch_flags ) ) {
+
+      // This is the final block with the final result at the final threads' location
+      size_type * const shared = kokkos_impl_cuda_shared_memory() + ( blockDim.y - 1 ) * word_count.value ;
+      size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
+
+      if ( threadIdx.y == 0 ) {
+        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , shared );
+      }
+
+      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
+
+      for ( unsigned i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i]; }
+    }
+  }
+
+  __device__ inline
+   void run(const DummyShflReductionType&) const
+   {
+
+     value_type value;
+     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &value);
+     // Number of blocks is bounded so that the reduction can be limited to two passes.
+     // Each thread block is given an approximately equal amount of work to perform.
+     // Accumulate the values for this block.
+     // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+     const Member work_part =
+       ( ( m_policy.m_num_tiles + ( gridDim.x - 1 ) ) / gridDim.x ); //portion of tiles handled by each block
+
+     this-> exec_range( value );
+
+     pointer_type const result = (pointer_type) (m_unified_space ? m_unified_space : m_scratch_space) ;
+
+     int max_active_thread = work_part < blockDim.y ? work_part:blockDim.y;
+     max_active_thread = (max_active_thread == 0)?blockDim.y:max_active_thread;
+
+     value_type init;
+     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &init);
+     if(Impl::cuda_inter_block_reduction
+         (value,init,ValueJoin(ReducerConditional::select(m_functor , m_reducer)),m_scratch_space,result,m_scratch_flags,max_active_thread)) {
+       const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
+       if(id==0) {
+         Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , (void*) &value );
+         *result = value;
+       }
+     }
+   }
+
+  // Determine block size constrained by shared memory:
+  static inline
+  unsigned local_block_size( const FunctorType & f )
+    {
+      unsigned n = CudaTraits::WarpSize * 8 ;
+      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; }
+      return n ;
+    }
+
+  inline
+  void execute()
+    {
+      const int nwork = m_policy.m_num_tiles;
+      if ( nwork ) {
+        int block_size = m_policy.m_prod_tile_dims;
+        // CONSTRAINT: Algorithm requires block_size >= product of tile dimensions
+        // Nearest power of two
+        int exponent_pow_two = std::ceil( std::log2(block_size) );
+        block_size = std::pow(2, exponent_pow_two);
+        int suggested_blocksize = local_block_size( m_functor );
+
+        block_size = (block_size > suggested_blocksize) ? block_size : suggested_blocksize ; //Note: block_size must be less than or equal to 512
+
+
+        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ );
+        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
+        m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
+
+        // REQUIRED ( 1 , N , 1 )
+        const dim3 block( 1 , block_size , 1 );
+        // Required grid.x <= block.y
+        const dim3 grid( std::min( int(block.y) , int( nwork ) ) , 1 , 1 );
+
+      const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y );
+
+      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+
+      Cuda::fence();
+
+      if ( m_result_ptr ) {
+        if ( m_unified_space ) {
+          const int count = ValueTraits::value_count( ReducerConditional::select(m_functor , m_reducer)  );
+          for ( int i = 0 ; i < count ; ++i ) { m_result_ptr[i] = pointer_type(m_unified_space)[i] ; }
+        }
+        else {
+          const int size = ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer)  );
+          DeepCopy( m_result_ptr , m_scratch_space , size );
+        }
+      }
+    }
+    else {
+      if (m_result_ptr) {
+        ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , m_result_ptr );
+      }
+    }
+  }
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & arg_functor
+                , const Policy       & arg_policy
+                , const HostViewType & arg_result
+                , typename std::enable_if<
+                   Kokkos::is_view< HostViewType >::value
+                ,void*>::type = NULL)
+  : m_functor( arg_functor )
+  , m_policy(  arg_policy )
+  , m_reducer( InvalidType() )
+  , m_result_ptr( arg_result.ptr_on_device() )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_unified_space( 0 )
+  {}
+
+  ParallelReduce( const FunctorType  & arg_functor
+                , const Policy       & arg_policy
+                , const ReducerType & reducer)
+  : m_functor( arg_functor )
+  , m_policy(  arg_policy )
+  , m_reducer( reducer )
+  , m_result_ptr( reducer.view().ptr_on_device() )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_unified_space( 0 )
+  {}
+};
+
+
 //----------------------------------------------------------------------------
 
 #if 1
@@ -753,13 +1098,15 @@ private:
   typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... >  Policy ;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::launch_bounds     LaunchBounds ;
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
-  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTagFwd > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTagFwd > ValueJoin ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
   typedef typename ValueTraits::reference_type  reference_type ;
@@ -819,15 +1166,15 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __shared__ int base_thread_id;
       if (threadIdx.x==0 && threadIdx.y==0 ) {
-        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % kokkos_impl_cuda_lock_arrays.n;
+        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % Kokkos::Impl::g_device_cuda_lock_arrays.n;
         threadid = ((threadid + blockDim.x * blockDim.y-1)/(blockDim.x * blockDim.y)) * blockDim.x * blockDim.y;
-        if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
+        if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
         int done = 0;
         while (!done) {
-          done = (0 == atomicCAS(&kokkos_impl_cuda_lock_arrays.atomic[threadid],0,1));
+          done = (0 == atomicCAS(&Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid],0,1));
           if(!done) {
             threadid += blockDim.x * blockDim.y;
-            if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid = 0;
+            if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid = 0;
           }
         }
         base_thread_id = threadid;
@@ -840,7 +1187,7 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __syncthreads();
       if (threadIdx.x==0 && threadIdx.y==0 )
-        kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+        Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid]=0;
     }
   }
 
@@ -854,7 +1201,8 @@ public:
       ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , kokkos_impl_cuda_shared_memory() + threadIdx.y * word_count.value );
 
     // Iterate this block through the league
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+    const int int_league_size = (int)m_league_size;
+    for ( int league_rank = blockIdx.x ; league_rank < int_league_size ; league_rank += gridDim.x ) {
       this-> template exec_team< WorkTag >
         ( Member( kokkos_impl_cuda_shared_memory() + m_team_begin
                                         , m_shmem_begin
@@ -877,7 +1225,7 @@ public:
       size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
 
       if ( threadIdx.y == 0 ) {
-        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , shared );
+        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , shared );
       }
 
       if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
@@ -894,7 +1242,8 @@ public:
     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &value);
 
     // Iterate this block through the league
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+    const int int_league_size = (int)m_league_size;
+    for ( int league_rank = blockIdx.x ; league_rank < int_league_size ; league_rank += gridDim.x ) {
       this-> template exec_team< WorkTag >
         ( Member( kokkos_impl_cuda_shared_memory() + m_team_begin
                                         , m_shmem_begin
@@ -914,7 +1263,7 @@ public:
            (value,init,ValueJoin(ReducerConditional::select(m_functor , m_reducer)),m_scratch_space,result,m_scratch_flags,blockDim.y)) {
       const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
       if(id==0) {
-        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , (void*) &value );
+        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , (void*) &value );
         *result = value;
       }
     }
@@ -936,7 +1285,7 @@ public:
         const dim3 grid( block_count , 1 , 1 );
         const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ;
 
-        CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem_size_total ); // copy to device and execute
+        CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute
 
         Cuda::fence();
 
@@ -975,12 +1324,6 @@ public:
   , m_shmem_begin( 0 )
   , m_shmem_size( 0 )
   , m_scratch_ptr{NULL,NULL}
-  , m_league_size( arg_policy.league_size() )
-  , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-      Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >( arg_functor , arg_policy.vector_length(),
-                                                               arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
-                                                               arg_policy.vector_length() )
-  , m_vector_size( arg_policy.vector_length() )
   , m_scratch_size{
     arg_policy.scratch_size(0,( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
         Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >( arg_functor , arg_policy.vector_length(),
@@ -991,6 +1334,12 @@ public:
                                                                  arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
                                                                  arg_policy.vector_length() )
         )}
+  , m_league_size( arg_policy.league_size() )
+  , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
+      Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >( arg_functor , arg_policy.vector_length(),
+                                                               arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
+                                                               arg_policy.vector_length() )
+  , m_vector_size( arg_policy.vector_length() )
   {
     // Return Init value if the number of worksets is zero
     if( arg_policy.league_size() == 0) {
@@ -1150,6 +1499,7 @@ private:
   typedef typename reducer_type<>::pointer_type    pointer_type ;
   typedef typename reducer_type<>::reference_type  reference_type ;
   typedef typename reducer_type<>::value_type      value_type ;
+  typedef typename Policy::launch_bounds           LaunchBounds ;
 
   typedef Kokkos::Impl::FunctorAnalysis
     < Kokkos::Impl::FunctorPatternInterface::REDUCE
@@ -1273,7 +1623,7 @@ public:
         const int  shmem = m_shmem_team_begin + m_shmem_team_size ;
 
         // copy to device and execute
-        CudaParallelLaunch( *this, grid, block, shmem );
+        CudaParallelLaunch( *this, grid, block, shmem );
 
         Cuda::fence();
 
@@ -1373,7 +1723,7 @@ public:
 
     if ( CudaTraits::WarpSize < team_threads ) {
       // Need inter-warp team reduction (collectives) shared memory
-      // Speculate an upper bound for the value size 
+      // Speculate an upper bound for the value size
 
       m_shmem_team_begin =
         align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) );
@@ -1426,7 +1776,7 @@ public:
 
     // Reduce space has claim flag followed by vaue buffer
     const int global_reduce_value_size =
-      max_concurrent_block * 
+      max_concurrent_block *
       ( aligned_flag_size + align_scratch( value_size ) );
 
     // Scratch space has claim flag followed by scratch buffer
@@ -1469,6 +1819,7 @@ private:
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::launch_bounds  LaunchBounds ;
 
   typedef Kokkos::Impl::FunctorValueTraits< FunctorType, WorkTag > ValueTraits ;
   typedef Kokkos::Impl::FunctorValueInit<   FunctorType, WorkTag > ValueInit ;
@@ -1655,10 +2006,10 @@ public:
         const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 );
 
         m_final = false ;
-        CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
 
         m_final = true ;
-        CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
       }
     }
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
index 432c7895cc..a478396910 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
@@ -69,7 +69,7 @@ void cuda_shfl( T & out , T const & in , int lane ,
   typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
 {
   *reinterpret_cast(&out) =
-    __shfl( *reinterpret_cast(&in) , lane , width );
+    KOKKOS_IMPL_CUDA_SHFL( *reinterpret_cast(&in) , lane , width );
 }
 
 template< typename T >
@@ -83,7 +83,7 @@ void cuda_shfl( T & out , T const & in , int lane ,
 
   for ( int i = 0 ; i < N ; ++i ) {
     reinterpret_cast(&out)[i] =
-      __shfl( reinterpret_cast(&in)[i] , lane , width );
+      KOKKOS_IMPL_CUDA_SHFL( reinterpret_cast(&in)[i] , lane , width );
   }
 }
 
@@ -95,7 +95,7 @@ void cuda_shfl_down( T & out , T const & in , int delta ,
   typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
 {
   *reinterpret_cast(&out) =
-    __shfl_down( *reinterpret_cast(&in) , delta , width );
+    KOKKOS_IMPL_CUDA_SHFL_DOWN( *reinterpret_cast(&in) , delta , width );
 }
 
 template< typename T >
@@ -109,7 +109,7 @@ void cuda_shfl_down( T & out , T const & in , int delta ,
 
   for ( int i = 0 ; i < N ; ++i ) {
     reinterpret_cast(&out)[i] =
-      __shfl_down( reinterpret_cast(&in)[i] , delta , width );
+      KOKKOS_IMPL_CUDA_SHFL_DOWN( reinterpret_cast(&in)[i] , delta , width );
   }
 }
 
@@ -121,7 +121,7 @@ void cuda_shfl_up( T & out , T const & in , int delta ,
   typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
 {
   *reinterpret_cast(&out) =
-    __shfl_up( *reinterpret_cast(&in) , delta , width );
+    KOKKOS_IMPL_CUDA_SHFL_UP( *reinterpret_cast(&in) , delta , width );
 }
 
 template< typename T >
@@ -135,7 +135,7 @@ void cuda_shfl_up( T & out , T const & in , int delta ,
 
   for ( int i = 0 ; i < N ; ++i ) {
     reinterpret_cast(&out)[i] =
-      __shfl_up( reinterpret_cast(&in)[i] , delta , width );
+      KOKKOS_IMPL_CUDA_SHFL_UP( reinterpret_cast(&in)[i] , delta , width );
   }
 }
 
@@ -151,7 +151,7 @@ template< class ValueType , class JoinOp>
 __device__
 inline void cuda_intra_warp_reduction( ValueType& result,
                                        const JoinOp& join,
-                                       const int max_active_thread = blockDim.y) {
+                                       const uint32_t max_active_thread = blockDim.y) {
 
   unsigned int shift = 1;
 
@@ -268,29 +268,33 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
         if( id + 1 < int(gridDim.x) )
           join(value, tmp);
       }
+      int active = KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
         if( id + 2 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
         if( id + 4 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
         if( id + 8 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
         if( id + 16 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
     }
   }
-
   //The last block has in its thread=0 the global reduction value through "value"
   return last_block;
 #else
@@ -302,7 +306,7 @@ template< class ReducerType >
 __device__ inline
 typename std::enable_if< Kokkos::is_reducer::value >::type
 cuda_intra_warp_reduction( const ReducerType& reducer,
-                           const int max_active_thread = blockDim.y) {
+                           const uint32_t max_active_thread = blockDim.y) {
 
   typedef typename ReducerType::value_type ValueType;
 
@@ -428,26 +432,31 @@ cuda_inter_block_reduction( const ReducerType& reducer,
         if( id + 1 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      int active = KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
         if( id + 2 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
         if( id + 4 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
         if( id + 8 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
       if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
         if( id + 16 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += KOKKOS_IMPL_CUDA_BALLOT(1);
     }
   }
 
@@ -594,7 +603,7 @@ bool cuda_single_inter_block_reduce_scan( const FunctorType     & functor ,
   typedef FunctorValueOps<    FunctorType , ArgTag >  ValueOps ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
-  typedef typename ValueTraits::reference_type  reference_type ;
+  //typedef typename ValueTraits::reference_type  reference_type ;
 
   // '__ffs' = position of the least significant bit set to 1.
   // 'blockDim.y' is guaranteed to be a power of two so this
@@ -637,7 +646,7 @@ bool cuda_single_inter_block_reduce_scan( const FunctorType     & functor ,
 
     {
       void * const shared_ptr = shared_data + word_count.value * threadIdx.y ;
-      reference_type shared_value = ValueInit::init( functor , shared_ptr );
+      /* reference_type shared_value = */ ValueInit::init( functor , shared_ptr );
 
       for ( size_type i = b ; i < e ; ++i ) {
         ValueJoin::join( functor , shared_ptr , global_data + word_count.value * i );
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
index 3c6f0a5dda..5f08800c40 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
@@ -58,25 +58,56 @@ template class TaskQueue< Kokkos::Cuda > ;
 
 //----------------------------------------------------------------------------
 
+#if defined( KOKKOS_DEBUG )
+
+__device__
+void verify_warp_convergence( const char * const where )
+{
+  const unsigned b = __ballot(1);
+
+  if ( b != ~0u ) {
+
+printf(" verify_warp_convergence( %s ) (%d,%d,%d) (%d,%d,%d) failed %x\n"
+      , where
+      , blockIdx.x
+      , blockIdx.y
+      , blockIdx.z
+      , threadIdx.x
+      , threadIdx.y
+      , threadIdx.z
+      , b );
+
+  }
+}
+
+#endif // #if defined( KOKKOS_DEBUG )
+
+//----------------------------------------------------------------------------
+
 __device__
 void TaskQueueSpecialization< Kokkos::Cuda >::driver
-  ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue )
+  ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue 
+  , int32_t shmem_per_warp )
 {
   using Member = TaskExec< Kokkos::Cuda > ;
   using Queue  = TaskQueue< Kokkos::Cuda > ;
-  using task_root_type = TaskBase< Kokkos::Cuda , void , void > ;
+  using task_root_type = TaskBase< void , void , void > ;
+
+  extern __shared__ int32_t shmem_all[];
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
 
-  Member single_exec( 1 );
-  Member team_exec( blockDim.y );
+  int32_t * const warp_shmem =
+    shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t);
+
+  task_root_type * const task_shmem = (task_root_type *) warp_shmem ;
 
   const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ;
 
-  union {
-    task_root_type * ptr ;
-    int              raw[2] ;
-  } task ;
+  Member single_exec( warp_shmem , 1 );
+  Member team_exec( warp_shmem , blockDim.y );
+
+  task_root_type * task_ptr ;
 
   // Loop until all queues are empty and no tasks in flight
 
@@ -87,41 +118,86 @@ void TaskQueueSpecialization< Kokkos::Cuda >::driver
 
     if ( 0 == warp_lane ) {
 
-      task.ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
+      task_ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
 
       // Loop by priority and then type
-      for ( int i = 0 ; i < Queue::NumQueue && end == task.ptr ; ++i ) {
-        for ( int j = 0 ; j < 2 && end == task.ptr ; ++j ) {
-          task.ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
+      for ( int i = 0 ; i < Queue::NumQueue && end == task_ptr ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) {
+          task_ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
         }
       }
 
 #if 0
 printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
-      , uintptr_t(task.ptr));
+      , uintptr_t(task_ptr));
 #endif
 
     }
 
     // shuffle broadcast
 
-    task.raw[0] = __shfl( task.raw[0] , 0 );
-    task.raw[1] = __shfl( task.raw[1] , 0 );
+    ((int*) & task_ptr )[0] = __shfl( ((int*) & task_ptr )[0] , 0 );
+    ((int*) & task_ptr )[1] = __shfl( ((int*) & task_ptr )[1] , 0 );
 
-    if ( 0 == task.ptr ) break ; // 0 == queue->m_ready_count
+#if defined( KOKKOS_DEBUG )
+    verify_warp_convergence("task_ptr");
+#endif
 
-    if ( end != task.ptr ) {
-      if ( task_root_type::TaskTeam == task.ptr->m_task_type ) {
+    if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count
+
+    if ( end != task_ptr ) {
+
+      // Whole warp copy task's closure to/from shared memory.
+      // Use all threads of warp for coalesced read/write.
+
+      int32_t const b = sizeof(task_root_type) / sizeof(int32_t);
+      int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t);
+
+      int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ;
+
+      // copy global to shared memory:
+
+      for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
+        warp_shmem[i] = task_mem[i] ;
+      }
+
+      Kokkos::memory_fence();
+
+      // Copy done - use memory fence so that memory writes are visible.
+      // For reliable warp convergence on Pascal and Volta an explicit
+      // warp level synchronization will also be required.
+
+      if ( task_root_type::TaskTeam == task_shmem->m_task_type ) {
         // Thread Team Task
-        (*task.ptr->m_apply)( task.ptr , & team_exec );
+        (*task_shmem->m_apply)( task_shmem , & team_exec );
       }
       else if ( 0 == threadIdx.y ) {
         // Single Thread Task
-        (*task.ptr->m_apply)( task.ptr , & single_exec );
+        (*task_shmem->m_apply)( task_shmem , & single_exec );
       }
 
+      // copy shared to global memory:
+
+      for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
+        task_mem[i] = warp_shmem[i] ;
+      }
+
+      Kokkos::memory_fence();
+
+#if defined( KOKKOS_DEBUG )
+    verify_warp_convergence("apply");
+#endif
+
+      // If respawn requested copy respawn data back to main memory
+
       if ( 0 == warp_lane ) {
-        queue->complete( task.ptr );
+
+        if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) {
+          ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ;
+          ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ;
+        }
+
+        queue->complete( task_ptr );
       }
     }
   } while(1);
@@ -130,18 +206,20 @@ printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
 namespace {
 
 __global__
-void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue )
-{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue ); }
+void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue 
+                            , int32_t shmem_size )
+{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue , shmem_size ); }
 
 }
 
 void TaskQueueSpecialization< Kokkos::Cuda >::execute
   ( TaskQueue< Kokkos::Cuda > * const queue )
 {
+  const int shared_per_warp = 2048 ;
   const int warps_per_block = 4 ;
   const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
   const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
-  const int shared = 0 ;
+  const int shared_total = shared_per_warp * warps_per_block ;
   const cudaStream_t stream = 0 ;
 
   CUDA_SAFE_CALL( cudaDeviceSynchronize() );
@@ -159,7 +237,7 @@ printf("cuda_task_queue_execute before\n");
   //
   // CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , stack_size ) );
 
-  cuda_task_queue_execute<<< grid , block , shared , stream >>>( queue );
+  cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( queue , shared_per_warp );
 
   CUDA_SAFE_CALL( cudaGetLastError() );
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
index 5d08219ea5..4a52985d29 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
@@ -57,7 +57,7 @@ namespace {
 template< typename TaskType >
 __global__
 void set_cuda_task_base_apply_function_pointer
-  ( TaskBase::function_type * ptr )
+  ( TaskBase::function_type * ptr )
 { *ptr = TaskType::apply ; }
 
 }
@@ -78,7 +78,7 @@ public:
   void iff_single_thread_recursive_execute( queue_type * const ) {}
 
   __device__
-  static void driver( queue_type * const );
+  static void driver( queue_type * const , int32_t );
 
   static
   void execute( queue_type * const );
@@ -106,7 +106,14 @@ public:
 
 extern template class TaskQueue< Kokkos::Cuda > ;
 
+}} /* namespace Kokkos::Impl */
+
 //----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
 /**\brief  Impl::TaskExec is the TaskScheduler::member_type
  *         passed to tasks running in a Cuda space.
  *
@@ -134,11 +141,13 @@ private:
   friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda > ;
   friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Cuda > ;
 
+  int32_t * m_team_shmem ;
   const int m_team_size ;
 
   __device__
-  TaskExec( int arg_team_size = blockDim.y )
-    : m_team_size( arg_team_size ) {}
+  TaskExec( int32_t * arg_team_shmem , int arg_team_size = blockDim.y )
+    : m_team_shmem( arg_team_shmem )
+    , m_team_size( arg_team_size ) {}
 
 public:
 
@@ -154,7 +163,13 @@ public:
 
 };
 
+}} /* namespace Kokkos::Impl */
+
 //----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
 
 template
 struct TeamThreadRangeBoundariesStruct >
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
index 084daa098b..3f3d85ecd1 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
@@ -106,7 +106,7 @@ private:
   typedef Kokkos::Cuda                           execution_space ;
   typedef execution_space::scratch_memory_space  scratch_memory_space ;
 
-  void                * m_team_reduce ;
+  mutable void        * m_team_reduce ;
   scratch_memory_space  m_team_shared ;
   int                   m_team_reduce_size ;
   int                   m_league_rank ;
@@ -166,7 +166,7 @@ public:
       if ( 1 == blockDim.z ) { // team == block
         __syncthreads();
         // Wait for shared data write until all threads arrive here
-        if ( threadIdx.x == 0 && threadIdx.y == thread_id ) {
+        if ( threadIdx.x == 0u && threadIdx.y == (uint32_t)thread_id ) {
           *((ValueType*) m_team_reduce) = val ;
         }
         __syncthreads(); // Wait for shared data read until root thread writes
@@ -210,7 +210,7 @@ public:
       const int wx =
         ( threadIdx.x + blockDim.x * threadIdx.y ) & CudaTraits::WarpIndexMask ;
 
-      for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+      for ( int i = CudaTraits::WarpSize ; (int)blockDim.x <= ( i >>= 1 ) ; ) {
 
         cuda_shfl_down( reducer.reference() , tmp , i , CudaTraits::WarpSize );
 
@@ -354,7 +354,7 @@ public:
 
       for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
         cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x );
-        if ( threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
+        if ( (int)threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
       }
 
       // Broadcast from root lane to all other lanes.
@@ -410,7 +410,7 @@ public:
 
         value_type tmp( reducer.reference() );
 
-        for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+        for ( int i = CudaTraits::WarpSize ; (int)blockDim.x <= ( i >>= 1 ) ; ) {
 
           cuda_shfl_down( reducer.reference(), tmp, i, CudaTraits::WarpSize );
 
@@ -479,7 +479,7 @@ public:
 
           __threadfence(); // Wait until global write is visible.
 
-          last_block = gridDim.x ==
+          last_block = (int)gridDim.x ==
                        1 + Kokkos::atomic_fetch_add(global_scratch_flags,1);
 
           // If last block then reset count
@@ -509,7 +509,7 @@ public:
         reducer.copy( ((pointer_type)shmem) + offset
                     , ((pointer_type)global_scratch_space) + offset );
 
-        for ( int i = nentry + tid ; i < gridDim.x ; i += nentry ) {
+        for ( int i = nentry + tid ; i < (int)gridDim.x ; i += nentry ) {
           reducer.join( ((pointer_type)shmem) + offset
                       , ((pointer_type)global_scratch_space)
                         + i * reducer.length() );
@@ -576,6 +576,14 @@ public:
     , m_league_size( arg_league_size )
     {}
 
+public:
+  // Declare to avoid unused private member warnings which are trigger
+  // when SFINAE excludes the member function which uses these variables
+  // Making another class a friend also surpresses these warnings
+  bool impl_avoid_sfinae_warning() const noexcept
+  {
+    return m_team_reduce_size > 0 && m_team_reduce != nullptr;
+  }
 };
 
 } // namspace Impl
@@ -913,10 +921,10 @@ void parallel_scan
     //  [t] += [t-4] if t >= 4
     //  ...
 
-    for ( int j = 1 ; j < blockDim.x ; j <<= 1 ) {
+    for ( int j = 1 ; j < (int)blockDim.x ; j <<= 1 ) {
       value_type tmp = 0 ;
       Impl::cuda_shfl_up( tmp , sval , j , blockDim.x );
-      if ( j <= threadIdx.x ) { sval += tmp ; }
+      if ( j <= (int)threadIdx.x ) { sval += tmp ; }
     }
 
     // Include accumulation and remove value for exclusive scan:
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp
new file mode 100644
index 0000000000..1ff4ff3540
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp
@@ -0,0 +1,133 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_UNIQUE_TOKEN_HPP
+#define KOKKOS_CUDA_UNIQUE_TOKEN_HPP
+
+#include 
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include 
+#include 
+#include 
+#include 
+
+namespace Kokkos { namespace Experimental {
+
+// both global and instance Unique Tokens are implemented in the same way
+template<>
+class UniqueToken< Cuda, UniqueTokenScope::Global >
+{
+private:
+
+  uint32_t volatile * m_buffer ;
+  uint32_t            m_count ;
+
+public:
+
+  using execution_space = Cuda;
+
+  explicit
+  UniqueToken( execution_space const& );
+
+  KOKKOS_INLINE_FUNCTION
+  UniqueToken() : m_buffer(0), m_count(0) {}
+
+  KOKKOS_FUNCTION_DEFAULTED
+  UniqueToken( const UniqueToken & ) = default;
+
+  KOKKOS_FUNCTION_DEFAULTED
+  UniqueToken( UniqueToken && )      = default;
+
+  KOKKOS_FUNCTION_DEFAULTED
+  UniqueToken & operator=( const UniqueToken & ) = default ;
+
+  KOKKOS_FUNCTION_DEFAULTED
+  UniqueToken & operator=( UniqueToken && ) = default ;
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int32_t size() const noexcept { return m_count ; }
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int32_t acquire() const
+  {
+    const Kokkos::pair result =
+      Kokkos::Impl::concurrent_bitset::
+        acquire_bounded( m_buffer
+                       , m_count
+                       , Kokkos::Impl::clock_tic() % m_count
+                       );
+
+   if ( result.first < 0 ) {
+     Kokkos::abort("UniqueToken failure to release tokens, no tokens available" );
+   }
+
+    return result.first;
+  }
+
+  /// \brief release an acquired value
+  KOKKOS_INLINE_FUNCTION
+  void release( int32_t i ) const noexcept
+  {
+    Kokkos::Impl::concurrent_bitset::release( m_buffer, i );
+  }
+};
+
+template<>
+class UniqueToken< Cuda, UniqueTokenScope::Instance >
+  : public UniqueToken< Cuda, UniqueTokenScope::Global >
+{
+public:
+
+  explicit
+  UniqueToken( execution_space const& arg )
+    : UniqueToken< Cuda, UniqueTokenScope::Global >( arg ) {}
+};
+
+}} // namespace Kokkos::Experimental
+
+#endif // KOKKOS_ENABLE_CUDA
+#endif // KOKKOS_CUDA_UNIQUE_TOKEN_HPP
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
index 99d8fcc999..264f77b3bc 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
@@ -47,7 +47,7 @@
 #ifdef KOKKOS_ENABLE_CUDA
 
 #include 
-
+#include 
 namespace Kokkos {
 
 
@@ -91,12 +91,12 @@ namespace Impl {
 
     KOKKOS_INLINE_FUNCTION
     int shfl(const int &val, const int& srcLane, const int& width ) {
-      return __shfl(val,srcLane,width);
+      return KOKKOS_IMPL_CUDA_SHFL(val,srcLane,width);
     }
 
     KOKKOS_INLINE_FUNCTION
     float shfl(const float &val, const int& srcLane, const int& width ) {
-      return __shfl(val,srcLane,width);
+      return KOKKOS_IMPL_CUDA_SHFL(val,srcLane,width);
     }
 
     template
@@ -105,7 +105,7 @@ namespace Impl {
         ) {
       Scalar tmp1 = val;
       float tmp = *reinterpret_cast(&tmp1);
-      tmp = __shfl(tmp,srcLane,width);
+      tmp = KOKKOS_IMPL_CUDA_SHFL(tmp,srcLane,width);
       return *reinterpret_cast(&tmp);
     }
 
@@ -113,8 +113,8 @@ namespace Impl {
     double shfl(const double &val, const int& srcLane, const int& width) {
       int lo = __double2loint(val);
       int hi = __double2hiint(val);
-      lo = __shfl(lo,srcLane,width);
-      hi = __shfl(hi,srcLane,width);
+      lo = KOKKOS_IMPL_CUDA_SHFL(lo,srcLane,width);
+      hi = KOKKOS_IMPL_CUDA_SHFL(hi,srcLane,width);
       return __hiloint2double(hi,lo);
     }
 
@@ -123,8 +123,8 @@ namespace Impl {
     Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 8) ,int>::type& width) {
       int lo = __double2loint(*reinterpret_cast(&val));
       int hi = __double2hiint(*reinterpret_cast(&val));
-      lo = __shfl(lo,srcLane,width);
-      hi = __shfl(hi,srcLane,width);
+      lo = KOKKOS_IMPL_CUDA_SHFL(lo,srcLane,width);
+      hi = KOKKOS_IMPL_CUDA_SHFL(hi,srcLane,width);
       const double tmp = __hiloint2double(hi,lo);
       return *(reinterpret_cast(&tmp));
     }
@@ -137,18 +137,18 @@ namespace Impl {
       s_val = val;
 
       for(int i = 0; i
@@ -156,7 +156,7 @@ namespace Impl {
     Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
       Scalar tmp1 = val;
       float tmp = *reinterpret_cast(&tmp1);
-      tmp = __shfl_down(tmp,delta,width);
+      tmp = KOKKOS_IMPL_CUDA_SHFL_DOWN(tmp,delta,width);
       return *reinterpret_cast(&tmp);
     }
 
@@ -164,8 +164,8 @@ namespace Impl {
     double shfl_down(const double &val, const int& delta, const int& width) {
       int lo = __double2loint(val);
       int hi = __double2hiint(val);
-      lo = __shfl_down(lo,delta,width);
-      hi = __shfl_down(hi,delta,width);
+      lo = KOKKOS_IMPL_CUDA_SHFL_DOWN(lo,delta,width);
+      hi = KOKKOS_IMPL_CUDA_SHFL_DOWN(hi,delta,width);
       return __hiloint2double(hi,lo);
     }
 
@@ -174,8 +174,8 @@ namespace Impl {
     Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
       int lo = __double2loint(*reinterpret_cast(&val));
       int hi = __double2hiint(*reinterpret_cast(&val));
-      lo = __shfl_down(lo,delta,width);
-      hi = __shfl_down(hi,delta,width);
+      lo = KOKKOS_IMPL_CUDA_SHFL_DOWN(lo,delta,width);
+      hi = KOKKOS_IMPL_CUDA_SHFL_DOWN(hi,delta,width);
       const double tmp = __hiloint2double(hi,lo);
       return *(reinterpret_cast(&tmp));
     }
@@ -188,18 +188,18 @@ namespace Impl {
       s_val = val;
 
       for(int i = 0; i
@@ -207,7 +207,7 @@ namespace Impl {
     Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
       Scalar tmp1 = val;
       float tmp = *reinterpret_cast(&tmp1);
-      tmp = __shfl_up(tmp,delta,width);
+      tmp = KOKKOS_IMPL_CUDA_SHFL_UP(tmp,delta,width);
       return *reinterpret_cast(&tmp);
     }
 
@@ -215,8 +215,8 @@ namespace Impl {
     double shfl_up(const double &val, const int& delta, const int& width ) {
       int lo = __double2loint(val);
       int hi = __double2hiint(val);
-      lo = __shfl_up(lo,delta,width);
-      hi = __shfl_up(hi,delta,width);
+      lo = KOKKOS_IMPL_CUDA_SHFL_UP(lo,delta,width);
+      hi = KOKKOS_IMPL_CUDA_SHFL_UP(hi,delta,width);
       return __hiloint2double(hi,lo);
     }
 
@@ -225,8 +225,8 @@ namespace Impl {
     Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
       int lo = __double2loint(*reinterpret_cast(&val));
       int hi = __double2hiint(*reinterpret_cast(&val));
-      lo = __shfl_up(lo,delta,width);
-      hi = __shfl_up(hi,delta,width);
+      lo = KOKKOS_IMPL_CUDA_SHFL_UP(lo,delta,width);
+      hi = KOKKOS_IMPL_CUDA_SHFL_UP(hi,delta,width);
       const double tmp = __hiloint2double(hi,lo);
       return *(reinterpret_cast(&tmp));
     }
@@ -239,7 +239,7 @@ namespace Impl {
       s_val = val;
 
       for(int i = 0; i
+#if ( CUDA_VERSION < 9000 )
+#define KOKKOS_IMPL_CUDA_BALLOT(x) __ballot(x)
+#define KOKKOS_IMPL_CUDA_SHFL(x,y,z) __shfl(x,y,z)
+#define KOKKOS_IMPL_CUDA_SHFL_UP(x,y,z) __shfl_up(x,y,z)
+#define KOKKOS_IMPL_CUDA_SHFL_DOWN(x,y,z) __shfl_down(x,y,z)
+#else
+#define KOKKOS_IMPL_CUDA_BALLOT(x) __ballot_sync(0xffffffff,x)
+#define KOKKOS_IMPL_CUDA_SHFL(x,y,z) __shfl_sync(0xffffffff,x,y,z)
+#define KOKKOS_IMPL_CUDA_SHFL_UP(x,y,z) __shfl_up_sync(0xffffffff,x,y,z)
+#define KOKKOS_IMPL_CUDA_SHFL_DOWN(x,y,z) __shfl_down_sync(0xffffffff,x,y,z)
+#endif 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
index f5e2d87fb6..32ee7d0e59 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -127,11 +127,11 @@ struct CudaTextureFetch {
   template< class CudaMemorySpace >
   inline explicit
   CudaTextureFetch( const ValueType * const arg_ptr
-                  , Kokkos::Experimental::Impl::SharedAllocationRecord< CudaMemorySpace , void > & record
+                  , Kokkos::Impl::SharedAllocationRecord< CudaMemorySpace , void > * record
                   )
-    : m_obj( record.template attach_texture_object< AliasType >() )
+    : m_obj( record->template attach_texture_object< AliasType >() )
     , m_ptr( arg_ptr )
-    , m_offset( record.attach_texture_object_offset( reinterpret_cast( arg_ptr ) ) )
+    , m_offset( record->attach_texture_object_offset( reinterpret_cast( arg_ptr ) ) )
     {}
 
   // Texture object spans the entire allocation.
@@ -199,8 +199,8 @@ struct CudaLDGFetch {
   template< class CudaMemorySpace >
   inline explicit
   CudaLDGFetch( const ValueType * const arg_ptr
-                  , Kokkos::Experimental::Impl::SharedAllocationRecord< CudaMemorySpace , void > const &
-                  )
+              , Kokkos::Impl::SharedAllocationRecord*
+              )
     : m_ptr( arg_ptr )
     {}
 
@@ -221,7 +221,6 @@ struct CudaLDGFetch {
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  Replace Default ViewDataHandle with Cuda texture fetch specialization
@@ -286,7 +285,21 @@ public:
       // Assignment of texture = non-texture requires creation of a texture object
       // which can only occur on the host.  In addition, 'get_record' is only valid
       // if called in a host execution space
-      return handle_type( arg_data_ptr , arg_tracker.template get_record< typename Traits::memory_space >() );
+
+
+      typedef typename Traits::memory_space memory_space ;
+      typedef typename Impl::SharedAllocationRecord record ;
+
+      record * const r = arg_tracker.template get_record< memory_space >();
+
+#if ! defined( KOKKOS_ENABLE_CUDA_LDG_INTRINSIC )
+      if ( 0 == r ) {
+        Kokkos::abort("Cuda const random access View using Cuda texture memory requires Kokkos to allocate the View's memory");
+      }
+#endif
+
+      return handle_type( arg_data_ptr , r );
+
 #else
       Kokkos::Impl::cuda_abort("Cannot create Cuda texture object from within a Cuda kernel");
       return handle_type();
@@ -294,9 +307,8 @@ public:
     }
 };
 
-}
-}
-}
+} // namespace Impl
+} // namespace Kokkos
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..9f5ab1b1f2
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
@@ -0,0 +1,121 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_WORKGRAPHPOLICY_HPP
+#define KOKKOS_CUDA_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::WorkGraphPolicy< Traits ... >
+                 , Kokkos::Cuda
+                 >
+{
+public:
+
+  typedef Kokkos::WorkGraphPolicy< Traits ... >   Policy ;
+  typedef ParallelFor        Self ;
+
+private:
+
+  Policy       m_policy ;
+  FunctorType  m_functor ;
+
+  template< class TagType >
+  __device__ inline
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { m_functor( w ); }
+
+  template< class TagType >
+  __device__ inline
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { const TagType t{} ; m_functor( t , w ); }
+
+public:
+
+  __device__ inline
+  void operator()() const noexcept
+    {
+      if ( 0 == ( threadIdx.y % 16 ) ) {
+
+        // Spin until COMPLETED_TOKEN.
+        // END_TOKEN indicates no work is currently available.
+
+        for ( std::int32_t w = Policy::END_TOKEN ;
+              Policy::COMPLETED_TOKEN != ( w = m_policy.pop_work() ) ; ) {
+          if ( Policy::END_TOKEN != w ) {
+            exec_one< typename Policy::work_tag >( w );
+            m_policy.completed_work(w);
+          }
+        }
+      }
+    }
+
+  inline
+  void execute()
+  {
+    const int warps_per_block = 4 ;
+    const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
+    const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
+    const int shared = 0 ;
+    const cudaStream_t stream = 0 ;
+
+    Kokkos::Impl::CudaParallelLaunch(*this, grid, block, shared, stream);
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : m_policy( arg_policy )
+    , m_functor( arg_functor )
+  {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_CUDA_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
index 4f68d9c2c0..9486f8d26a 100644
--- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
@@ -52,9 +52,10 @@
 
 #if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
 #include
+#include 
 #endif
 
-namespace Kokkos { namespace Experimental {
+namespace Kokkos {
 
 // ------------------------------------------------------------------ //
 
@@ -120,28 +121,17 @@ struct MDRangePolicy
                                        , typename traits::index_type
                                        > ;
 
+  typedef MDRangePolicy execution_policy; // needed for is_execution_space interrogation
+
   static_assert( !std::is_same::value
                , "Kokkos Error: MD iteration pattern not defined" );
 
   using iteration_pattern   = typename traits::iteration_pattern;
   using work_tag            = typename traits::work_tag;
+  using launch_bounds       = typename traits::launch_bounds;
+  using member_type = typename range_policy::member_type;
 
-  static constexpr int rank = iteration_pattern::rank;
-
-  static constexpr int outer_direction = static_cast (
-      (iteration_pattern::outer_direction != Iterate::Default)
-    ? iteration_pattern::outer_direction
-    : default_outer_direction< typename traits::execution_space>::value );
-
-  static constexpr int inner_direction = static_cast (
-      iteration_pattern::inner_direction != Iterate::Default
-    ? iteration_pattern::inner_direction
-    : default_inner_direction< typename traits::execution_space>::value ) ;
-
-
-  // Ugly ugly workaround intel 14 not handling scoped enum correctly
-  static constexpr int Right = static_cast( Iterate::Right );
-  static constexpr int Left  = static_cast( Iterate::Left );
+  enum { rank = static_cast(iteration_pattern::rank) };
 
   using index_type  = typename traits::index_type;
   using array_index_type = long;
@@ -155,11 +145,50 @@ struct MDRangePolicy
   // This would require the user to either pass a matching index_type parameter
   // as template parameter to the MDRangePolicy or static_cast the individual values
 
+  point_type m_lower;
+  point_type m_upper;
+  tile_type  m_tile;
+  point_type m_tile_end;
+  index_type m_num_tiles;
+  index_type m_prod_tile_dims;
+
+/*
+  // NDE enum impl definition alternative - replace static constexpr int ? 
+  enum { outer_direction = static_cast (
+      (iteration_pattern::outer_direction != Iterate::Default)
+    ? iteration_pattern::outer_direction
+    : default_outer_direction< typename traits::execution_space>::value ) };
+
+  enum { inner_direction = static_cast (
+      iteration_pattern::inner_direction != Iterate::Default
+    ? iteration_pattern::inner_direction
+    : default_inner_direction< typename traits::execution_space>::value ) };
+
+  enum { Right = static_cast( Iterate::Right ) };
+  enum { Left  = static_cast( Iterate::Left ) };
+*/
+  //static constexpr int rank = iteration_pattern::rank;
+
+  static constexpr int outer_direction = static_cast (
+      (iteration_pattern::outer_direction != Iterate::Default)
+    ? iteration_pattern::outer_direction
+    : default_outer_direction< typename traits::execution_space>::value );
+
+  static constexpr int inner_direction = static_cast (
+      iteration_pattern::inner_direction != Iterate::Default
+    ? iteration_pattern::inner_direction
+    : default_inner_direction< typename traits::execution_space>::value ) ;
+
+  // Ugly ugly workaround intel 14 not handling scoped enum correctly
+  static constexpr int Right = static_cast( Iterate::Right );
+  static constexpr int Left  = static_cast( Iterate::Left );
+
   MDRangePolicy( point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} )
     : m_lower(lower)
     , m_upper(upper)
     , m_tile(tile)
     , m_num_tiles(1)
+    , m_prod_tile_dims(1)
   {
     // Host
     if ( true
@@ -172,8 +201,8 @@ struct MDRangePolicy
       for (int i=0; i 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
             m_tile[i] = 2;
           }
@@ -183,6 +212,7 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
     }
     #if defined(KOKKOS_ENABLE_CUDA)
@@ -190,14 +220,18 @@ struct MDRangePolicy
     {
       index_type span;
       for (int i=0; i 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
-            m_tile[i] = 2;
+            if ( m_prod_tile_dims < 512 ) {
+              m_tile[i] = 2;
+            } else {
+              m_tile[i] = 1;
+            }
           }
           else {
             m_tile[i] = 16;
@@ -205,12 +239,9 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
-      index_type total_tile_size_check = 1;
-      for (int i=0; i= 1024 ) { // improve this check - 1024,1024,64 max per dim (Kepler), but product num_threads < 1024; more restrictions pending register limit
+      if ( m_prod_tile_dims > 512 ) { // Match Cuda restriction for ParallelReduce; 1024,1024,64 max per dim (Kepler), but product num_threads < 1024
         printf(" Tile dimensions exceed Cuda limits\n");
         Kokkos::abort(" Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
         //Kokkos::Impl::throw_runtime_exception( " Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
@@ -223,19 +254,7 @@ struct MDRangePolicy
   template < typename LT , typename UT , typename TT = array_index_type >
   MDRangePolicy( std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} )
   {
-#if 0
-    // This should work, less duplicated code but not yet extensively tested
-    point_type lower_tmp, upper_tmp;
-    tile_type tile_tmp;
-    for ( auto i = 0; i < rank; ++i ) {
-      lower_tmp[i] = static_cast(lower.begin()[i]);
-      upper_tmp[i] = static_cast(upper.begin()[i]);
-      tile_tmp[i]  = static_cast(tile.begin()[i]);
-    }
 
-    MDRangePolicy( lower_tmp, upper_tmp, tile_tmp );
-
-#else
     if(static_cast(m_lower.size()) != rank || static_cast(m_upper.size()) != rank)
       Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size");
 
@@ -249,7 +268,7 @@ struct MDRangePolicy
     }
 
     m_num_tiles = 1;
-
+    m_prod_tile_dims = 1;
 
     // Host
     if ( true
@@ -262,8 +281,8 @@ struct MDRangePolicy
       for (int i=0; i 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
             m_tile[i] = 2;
           }
@@ -273,6 +292,7 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
     }
     #if defined(KOKKOS_ENABLE_CUDA)
@@ -284,10 +304,14 @@ struct MDRangePolicy
         if ( m_tile[i] <= 0 ) {
           // TODO: determine what is a good default tile size for cuda
           // may be rank dependent
-          if (  (inner_direction == Right && (i < rank-1))
-              || (inner_direction == Left && (i > 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
-            m_tile[i] = 2;
+            if ( m_prod_tile_dims < 512 ) {
+              m_tile[i] = 2;
+            } else {
+              m_tile[i] = 1;
+            }
           }
           else {
             m_tile[i] = 16;
@@ -295,33 +319,35 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
-      index_type total_tile_size_check = 1;
-      for (int i=0; i= 1024 ) { // improve this check - 1024,1024,64 max per dim (Kepler), but product num_threads < 1024; more restrictions pending register limit
+      if ( m_prod_tile_dims > 512 ) { // Match Cuda restriction for ParallelReduce; 1024,1024,64 max per dim (Kepler), but product num_threads < 1024
         printf(" Tile dimensions exceed Cuda limits\n");
         Kokkos::abort(" Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
         //Kokkos::Impl::throw_runtime_exception( " Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
       }
     }
     #endif
-#endif
   }
 
-
-  point_type m_lower;
-  point_type m_upper;
-  tile_type  m_tile;
-  point_type m_tile_end;
-  index_type m_num_tiles;
 };
+
+} // namespace Kokkos
+
+// For backward compatibility
+namespace Kokkos { namespace Experimental {
+  using Kokkos::MDRangePolicy;
+  using Kokkos::Rank;
+  using Kokkos::Iterate;
+} } // end Kokkos::Experimental
 // ------------------------------------------------------------------ //
 
 // ------------------------------------------------------------------ //
-//md_parallel_for
+//md_parallel_for - deprecated use parallel_for
 // ------------------------------------------------------------------ //
+
+namespace Kokkos { namespace Experimental {
+
 template 
 void md_parallel_for( MDRange const& range
                     , Functor const& f
@@ -333,9 +359,8 @@ void md_parallel_for( MDRange const& range
                       ) >::type* = 0
                     )
 {
-  Impl::MDFunctor g(range, f);
+  Kokkos::Impl::Experimental::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
 
   Kokkos::parallel_for( range_policy(0, range.m_num_tiles).set_chunk_size(1), g, str );
@@ -352,9 +377,8 @@ void md_parallel_for( const std::string& str
                       ) >::type* = 0
                     )
 {
-  Impl::MDFunctor g(range, f);
+  Kokkos::Impl::Experimental::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
 
   Kokkos::parallel_for( range_policy(0, range.m_num_tiles).set_chunk_size(1), g, str );
@@ -373,7 +397,7 @@ void md_parallel_for( const std::string& str
                       ) >::type* = 0
                     )
 {
-  Impl::DeviceIterateTile closure(range, f);
+  Kokkos::Impl::DeviceIterateTile closure(range, f);
   closure.execute();
 }
 
@@ -388,14 +412,14 @@ void md_parallel_for( MDRange const& range
                       ) >::type* = 0
                     )
 {
-  Impl::DeviceIterateTile closure(range, f);
+  Kokkos::Impl::DeviceIterateTile closure(range, f);
   closure.execute();
 }
 #endif
 // ------------------------------------------------------------------ //
 
 // ------------------------------------------------------------------ //
-//md_parallel_reduce
+//md_parallel_reduce - deprecated use parallel_reduce
 // ------------------------------------------------------------------ //
 template 
 void md_parallel_reduce( MDRange const& range
@@ -409,9 +433,8 @@ void md_parallel_reduce( MDRange const& range
                       ) >::type* = 0
                     )
 {
-  Impl::MDFunctor g(range, f, v);
+  Kokkos::Impl::Experimental::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
   Kokkos::parallel_reduce( str, range_policy(0, range.m_num_tiles).set_chunk_size(1), g, v );
 }
@@ -428,50 +451,16 @@ void md_parallel_reduce( const std::string& str
                       ) >::type* = 0
                     )
 {
-  Impl::MDFunctor g(range, f, v);
+  Kokkos::Impl::Experimental::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
 
   Kokkos::parallel_reduce( str, range_policy(0, range.m_num_tiles).set_chunk_size(1), g, v );
 }
 
-// Cuda - parallel_reduce not implemented yet
-/*
-template 
-void md_parallel_reduce( MDRange const& range
-                    , Functor const& f
-                    , ValueType & v
-                    , const std::string& str = ""
-                    , typename std::enable_if<( true
-                      #if defined( KOKKOS_ENABLE_CUDA)
-                      && std::is_same< typename MDRange::range_policy::execution_space, Kokkos::Cuda>::value
-                      #endif
-                      ) >::type* = 0
-                    )
-{
-  Impl::DeviceIterateTile closure(range, f, v);
-  closure.execute();
-}
+// Cuda - md_parallel_reduce not implemented - use parallel_reduce
 
-template 
-void md_parallel_reduce( const std::string& str
-                    , MDRange const& range
-                    , Functor const& f
-                    , ValueType & v
-                    , typename std::enable_if<( true
-                      #if defined( KOKKOS_ENABLE_CUDA)
-                      && std::is_same< typename MDRange::range_policy::execution_space, Kokkos::Cuda>::value
-                      #endif
-                      ) >::type* = 0
-                    )
-{
-  Impl::DeviceIterateTile closure(range, f, v);
-  closure.execute();
-}
-*/
-
-}} // namespace Kokkos::Experimental
+} } // namespace Kokkos::Experimental
 
 #endif //KOKKOS_CORE_EXP_MD_RANGE_POLICY_HPP
 
diff --git a/lib/kokkos/core/src/Kokkos_Array.hpp b/lib/kokkos/core/src/Kokkos_Array.hpp
index abb263b7cc..43e6386b54 100644
--- a/lib/kokkos/core/src/Kokkos_Array.hpp
+++ b/lib/kokkos/core/src/Kokkos_Array.hpp
@@ -152,10 +152,10 @@ public:
   KOKKOS_INLINE_FUNCTION pointer       data()       { return pointer(0) ; }
   KOKKOS_INLINE_FUNCTION const_pointer data() const { return const_pointer(0); }
 
-  ~Array() = default ;
-  Array() = default ;
-  Array( const Array & ) = default ;
-  Array & operator = ( const Array & ) = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED Array( const Array & ) = default ;
+  KOKKOS_FUNCTION_DEFAULTED Array & operator = ( const Array & ) = default ;
 
   // Some supported compilers are not sufficiently C++11 compliant
   // for default move constructor and move assignment operator.
@@ -209,7 +209,7 @@ public:
   KOKKOS_INLINE_FUNCTION pointer       data()       { return m_elem ; }
   KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem ; }
 
-  ~Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~Array() = default ;
   Array() = delete ;
   Array( const Array & rhs ) = delete ;
 
@@ -278,7 +278,7 @@ public:
   KOKKOS_INLINE_FUNCTION pointer       data()       { return m_elem ; }
   KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem ; }
 
-  ~Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~Array() = default ;
   Array()  = delete ;
   Array( const Array & ) = delete ;
 
diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp
index 3ecae24da4..54a97a16c1 100644
--- a/lib/kokkos/core/src/Kokkos_Atomic.hpp
+++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp
@@ -80,6 +80,11 @@
 // Compiling NVIDIA device code, must use Cuda atomics:
 
 #define KOKKOS_ENABLE_CUDA_ATOMICS
+
+#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU)
+
+#define KOKKOS_ENABLE_ROCM_ATOMICS
+
 #endif
 
 #if ! defined( KOKKOS_ENABLE_GNU_ATOMICS ) && \
@@ -114,40 +119,9 @@
 #endif /* Not pre-selected atomic implementation */
 #endif
 
-//----------------------------------------------------------------------------
-
-// Forward decalaration of functions supporting arbitrary sized atomics
-// This is necessary since Kokkos_Atomic.hpp is internally included very early
-// through Kokkos_HostSpace.hpp as well as the allocation tracker.
 #ifdef KOKKOS_ENABLE_CUDA
-namespace Kokkos {
-namespace Impl {
-/// \brief Aquire a lock for the address
-///
-/// This function tries to aquire the lock for the hash value derived
-/// from the provided ptr. If the lock is successfully aquired the
-/// function returns true. Otherwise it returns false.
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-extern
+#include 
 #endif
-__device__ inline
-bool lock_address_cuda_space(void* ptr);
-
-/// \brief Release lock for the address
-///
-/// This function releases the lock for the hash value derived
-/// from the provided ptr. This function should only be called
-/// after previously successfully aquiring a lock with
-/// lock_address.
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-extern
-#endif
-__device__ inline
-void unlock_address_cuda_space(void* ptr);
-}
-}
-#endif
-
 
 namespace Kokkos {
 template 
@@ -185,6 +159,19 @@ const char * atomic_query_version()
 
 } // namespace Kokkos
 
+#if defined( KOKKOS_ENABLE_ROCM )
+#include 
+namespace Kokkos {
+namespace Impl {
+extern KOKKOS_INLINE_FUNCTION
+bool lock_address_rocm_space(void* ptr);
+
+extern KOKKOS_INLINE_FUNCTION
+void unlock_address_rocm_space(void* ptr);
+}
+}
+#endif
+
 #ifdef _WIN32
 #include "impl/Kokkos_Atomic_Windows.hpp"
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp
index 1fe964a6d2..f8355f0d06 100644
--- a/lib/kokkos/core/src/Kokkos_Complex.hpp
+++ b/lib/kokkos/core/src/Kokkos_Complex.hpp
@@ -107,6 +107,11 @@ public:
     re_ (val), im_ (0.0)
   {}
 
+  // BUG HCC WORKAROUND
+  KOKKOS_INLINE_FUNCTION complex( const RealType& re, const RealType& im):
+    re_ (re), im_ (im)
+  {}
+ 
   //! Constructor that takes the real and imaginary parts.
   template
   KOKKOS_INLINE_FUNCTION complex (const RealType1& re, const RealType2& im) :
@@ -227,45 +232,99 @@ public:
     return re_;
   }
 
+  //! Set the imaginary part of this complex number.
+  KOKKOS_INLINE_FUNCTION void imag (RealType v) {
+    im_ = v;
+  }
+
+  //! Set the real part of this complex number.
+  KOKKOS_INLINE_FUNCTION void real (RealType v) {
+    re_ = v;
+  }
+
+  template
   KOKKOS_INLINE_FUNCTION
-  complex& operator += (const complex& src) {
+  complex&
+  operator += (const complex& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ += src.re_;
     im_ += src.im_;
     return *this;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  void operator += (const volatile complex& src) volatile {
+  void
+  operator += (const volatile complex& src) volatile {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ += src.re_;
     im_ += src.im_;
   }
 
   KOKKOS_INLINE_FUNCTION
-  complex& operator += (const RealType& src) {
+  complex&
+  operator += (const std::complex& src) {
+    re_ += src.real();
+    im_ += src.imag();
+    return *this;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  complex&
+  operator += (const InputRealType& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ += src;
     return *this;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  void operator += (const volatile RealType& src) volatile {
+  void
+  operator += (const volatile InputRealType& src) volatile {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ += src;
   }
-
+  
+  template
   KOKKOS_INLINE_FUNCTION
-  complex& operator -= (const complex& src) {
+  complex&
+  operator -= (const complex& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ -= src.re_;
     im_ -= src.im_;
     return *this;
   }
 
   KOKKOS_INLINE_FUNCTION
-  complex& operator -= (const RealType& src) {
+  complex&
+  operator -= (const std::complex& src) {
+    re_ -= src.real();
+    im_ -= src.imag();
+    return *this;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  complex&
+  operator -= (const InputRealType& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ -= src;
     return *this;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  complex& operator *= (const complex& src) {
+  complex&
+  operator *= (const complex& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     const RealType realPart = re_ * src.re_ - im_ * src.im_;
     const RealType imagPart = re_ * src.im_ + im_ * src.re_;
     re_ = realPart;
@@ -273,8 +332,12 @@ public:
     return *this;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  void operator *= (const volatile complex& src) volatile {
+  void
+  operator *= (const volatile complex& src) volatile {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     const RealType realPart = re_ * src.re_ - im_ * src.im_;
     const RealType imagPart = re_ * src.im_ + im_ * src.re_;
     re_ = realPart;
@@ -282,24 +345,74 @@ public:
   }
 
   KOKKOS_INLINE_FUNCTION
-  complex& operator *= (const RealType& src) {
+  complex&
+  operator *= (const std::complex& src) {
+    const RealType realPart = re_ * src.real() - im_ * src.imag();
+    const RealType imagPart = re_ * src.imag() + im_ * src.real();
+    re_ = realPart;
+    im_ = imagPart;
+    return *this;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  complex&
+  operator *= (const InputRealType& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ *= src;
     im_ *= src;
     return *this;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  void operator *= (const volatile RealType& src) volatile {
+  void
+  operator *= (const volatile InputRealType& src) volatile {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
     re_ *= src;
     im_ *= src;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  complex& operator /= (const complex& y) {
+  complex&
+  operator /= (const complex& y) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
+
     // Scale (by the "1-norm" of y) to avoid unwarranted overflow.
     // If the real part is +/-Inf and the imaginary part is -/+Inf,
     // this won't change the result.
-    const RealType s = ::fabs (y.real ()) + ::fabs (y.imag ());
+    const RealType s = std::fabs (y.real ()) + std::fabs (y.imag ());
+
+    // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0.
+    // In that case, the relation x/y == (x/s) / (y/s) doesn't hold,
+    // because y/s is NaN.
+    if (s == 0.0) {
+      this->re_ /= s;
+      this->im_ /= s;
+    }
+    else {
+      const complex x_scaled (this->re_ / s, this->im_ / s);
+      const complex y_conj_scaled (y.re_ / s, -(y.im_) / s);
+      const RealType y_scaled_abs = y_conj_scaled.re_ * y_conj_scaled.re_ +
+        y_conj_scaled.im_ * y_conj_scaled.im_; // abs(y) == abs(conj(y))
+      *this = x_scaled * y_conj_scaled;
+      *this /= y_scaled_abs;
+    }
+    return *this;
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  complex&
+  operator /= (const std::complex& y) {
+
+    // Scale (by the "1-norm" of y) to avoid unwarranted overflow.
+    // If the real part is +/-Inf and the imaginary part is -/+Inf,
+    // this won't change the result.
+    const RealType s = std::fabs (y.real ()) + std::fabs (y.imag ());
 
     // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0.
     // In that case, the relation x/y == (x/s) / (y/s) doesn't hold,
@@ -319,57 +432,95 @@ public:
     return *this;
   }
 
+
+  template
   KOKKOS_INLINE_FUNCTION
-  complex& operator /= (const RealType& src) {
+  complex&
+  operator /= (const InputRealType& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
+
     re_ /= src;
     im_ /= src;
     return *this;
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  bool operator == (const complex& src) {
-    return (re_ == src.re_) && (im_ == src.im_);
+  bool
+  operator == (const complex& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
+
+    return (re_ == static_cast(src.re_)) && (im_ == static_cast(src.im_));
   }
 
   KOKKOS_INLINE_FUNCTION
-  bool operator == (const RealType src) {
-    return (re_ == src) && (im_ == RealType(0));
+  bool
+  operator == (const std::complex& src) {
+    return (re_ == src.real()) && (im_ == src.imag());
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  bool
+  operator == (const InputRealType src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
+
+    return (re_ == static_cast(src)) && (im_ == RealType(0));
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  bool
+  operator != (const complex& src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
+
+    return (re_ != static_cast(src.re_)) || (im_ != static_cast(src.im_));
   }
 
   KOKKOS_INLINE_FUNCTION
-  bool operator != (const complex& src) {
-    return (re_ != src.re_) || (im_ != src.im_);
+  bool
+  operator != (const std::complex& src) {
+    return (re_ != src.real()) || (im_ != src.imag());
   }
 
+  template
   KOKKOS_INLINE_FUNCTION
-  bool operator != (const RealType src) {
-    return (re_ != src) || (im_ != RealType(0));
-  }
+  bool
+  operator != (const InputRealType src) {
+    static_assert(std::is_convertible::value, 
+                  "InputRealType must be convertible to RealType");
 
+    return (re_ != static_cast(src)) || (im_ != RealType(0));
+  }
+  
 };
 
 //! Binary + operator for complex complex.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator + (const complex& x, const complex& y) {
-  return complex (x.real () + y.real (), x.imag () + y.imag ());
+complex::type>
+operator + (const complex& x, const complex& y) {
+  return complex::type > (x.real () + y.real (), x.imag () + y.imag ());
 }
 
 //! Binary + operator for complex scalar.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator + (const complex& x, const RealType& y) {
-  return complex (x.real () + y , x.imag ());
+complex::type>
+operator + (const complex& x, const RealType2& y) {
+  return complex::type> (x.real () + y , x.imag ());
 }
 
 //! Binary + operator for scalar complex.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator + (const RealType& x, const complex& y) {
-  return complex (x + y.real (), y.imag ());
+complex::type>
+operator + (const RealType1& x, const complex& y) {
+  return complex::type> (x + y.real (), y.imag ());
 }
 
 //! Unary + operator for complex.
@@ -381,27 +532,27 @@ operator + (const complex& x) {
 }
 
 //! Binary - operator for complex.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator - (const complex& x, const complex& y) {
-  return complex (x.real () - y.real (), x.imag () - y.imag ());
+complex::type>
+operator - (const complex& x, const complex& y) {
+  return complex::type> (x.real () - y.real (), x.imag () - y.imag ());
 }
 
 //! Binary - operator for complex scalar.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator - (const complex& x, const RealType& y) {
-  return complex (x.real () - y , x.imag ());
+complex::type>
+operator - (const complex& x, const RealType2& y) {
+  return complex::type> (x.real () - y , x.imag ());
 }
 
 //! Binary - operator for scalar complex.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator - (const RealType& x, const complex& y) {
-  return complex (x - y.real (), - y.imag ());
+complex::type>
+operator - (const RealType1& x, const complex& y) {
+  return complex::type> (x - y.real (), - y.imag ());
 }
 
 //! Unary - operator for complex.
@@ -413,12 +564,12 @@ operator - (const complex& x) {
 }
 
 //! Binary * operator for complex.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator * (const complex& x, const complex& y) {
-  return complex (x.real () * y.real () - x.imag () * y.imag (),
-                            x.real () * y.imag () + x.imag () * y.real ());
+complex::type>
+operator * (const complex& x, const complex& y) {
+  return complex::type> (x.real () * y.real () - x.imag () * y.imag (),
+                                                                        x.real () * y.imag () + x.imag () * y.real ());
 }
 
 /// \brief Binary * operator for std::complex and complex.
@@ -431,33 +582,34 @@ operator * (const complex& x, const complex& y) {
 /// This function cannot be called in a CUDA device function, because
 /// std::complex's methods and nonmember functions are not marked as
 /// CUDA device functions.
-template
-complex
-operator * (const std::complex& x, const complex& y) {
-  return complex (x.real () * y.real () - x.imag () * y.imag (),
-                            x.real () * y.imag () + x.imag () * y.real ());
+template
+inline
+complex::type>
+operator * (const std::complex& x, const complex& y) {
+  return complex::type> (x.real () * y.real () - x.imag () * y.imag (),
+                                                                        x.real () * y.imag () + x.imag () * y.real ());
 }
 
 /// \brief Binary * operator for RealType times complex.
 ///
 /// This function exists because the compiler doesn't know that
 /// RealType and complex commute with respect to operator*.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator * (const RealType& x, const complex& y) {
-  return complex (x * y.real (), x * y.imag ());
+complex::type>
+operator * (const RealType1& x, const complex& y) {
+  return complex::type> (x * y.real (), x * y.imag ());
 }
 
 /// \brief Binary * operator for RealType times complex.
 ///
 /// This function exists because the compiler doesn't know that
 /// RealType and complex commute with respect to operator*.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator * (const complex& y, const RealType& x) {
-  return complex (x * y.real (), x * y.imag ());
+complex::type>
+operator * (const complex& y, const RealType2& x) {
+  return complex::type> (x * y.real (), x * y.imag ());
 }
 
 //! Imaginary part of a complex number.
@@ -524,33 +676,34 @@ complex pow (const complex& x) {
 //! Binary operator / for complex and real numbers
 template
 KOKKOS_INLINE_FUNCTION
-complex
+complex::type>
 operator / (const complex& x, const RealType2& y) {
-  return complex (real (x) / y, imag (x) / y);
+  return complex::type> (real (x) / y, imag (x) / y);
 }
 
 //! Binary operator / for complex.
-template
+template
 KOKKOS_INLINE_FUNCTION
-complex
-operator / (const complex& x, const complex& y) {
+complex::type>
+operator / (const complex& x, const complex& y) {
   // Scale (by the "1-norm" of y) to avoid unwarranted overflow.
   // If the real part is +/-Inf and the imaginary part is -/+Inf,
   // this won't change the result.
-  const RealType s = ::fabs (real (y)) + ::fabs (imag (y));
+  typedef typename std::common_type::type common_real_type;
+  const common_real_type s = std::fabs (real (y)) + std::fabs (imag (y));
 
   // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0.
   // In that case, the relation x/y == (x/s) / (y/s) doesn't hold,
   // because y/s is NaN.
   if (s == 0.0) {
-    return complex (real (x) / s, imag (x) / s);
+    return complex (real (x) / s, imag (x) / s);
   }
   else {
-    const complex x_scaled (real (x) / s, imag (x) / s);
-    const complex y_conj_scaled (real (y) / s, -imag (y) / s);
-    const RealType y_scaled_abs = real (y_conj_scaled) * real (y_conj_scaled) +
+    const complex x_scaled (real (x) / s, imag (x) / s);
+    const complex y_conj_scaled (real (y) / s, -imag (y) / s);
+    const RealType1 y_scaled_abs = real (y_conj_scaled) * real (y_conj_scaled) +
       imag (y_conj_scaled) * imag (y_conj_scaled); // abs(y) == abs(conj(y))
-    complex result = x_scaled * y_conj_scaled;
+    complex result = x_scaled * y_conj_scaled;
     result /= y_scaled_abs;
     return result;
   }
@@ -559,16 +712,19 @@ operator / (const complex& x, const complex& y) {
 //! Binary operator / for complex and real numbers
 template
 KOKKOS_INLINE_FUNCTION
-complex
+complex::type>
 operator / (const RealType1& x, const complex& y) {
-  return complex (x)/y;
+  return complex::type> (x)/y;
 }
 
 //! Equality operator for two complex numbers.
-template
+template
 KOKKOS_INLINE_FUNCTION
-bool operator == (const complex& x, const complex& y) {
-  return real (x) == real (y) && imag (x) == imag (y);
+bool
+operator == (const complex& x, const complex& y) {
+  typedef typename std::common_type::type common_real_type;
+  return ( static_cast(real (x)) == static_cast(real (y)) && 
+           static_cast(imag (x)) == static_cast(imag (y)) );
 }
 
 /// \brief Equality operator for std::complex and Kokkos::complex.
@@ -577,50 +733,68 @@ bool operator == (const complex& x, const complex& y) {
 /// Otherwise, CUDA builds will give compiler warnings ("warning:
 /// calling a constexpr __host__ function("real") from a __host__
 /// __device__ function("operator==") is not allowed").
-template
-bool operator == (const std::complex& x, const complex& y) {
-  return std::real (x) == real (y) && std::imag (x) == imag (y);
+template
+inline
+bool
+operator == (const std::complex& x, const complex& y) {
+  typedef typename std::common_type::type common_real_type;
+  return ( static_cast(std::real (x)) == static_cast(real (y)) && 
+           static_cast(std::imag (x)) == static_cast(imag (y)) );
 }
-
+  
 //! Equality operator for complex and real number.
 template
 KOKKOS_INLINE_FUNCTION
-bool operator == (const complex& x, const RealType2& y) {
-  return real (x) == y && imag (x) == static_cast (0.0);
+bool
+operator == (const complex& x, const RealType2& y) {
+  typedef typename std::common_type::type common_real_type;
+  return ( static_cast(real (x)) == static_cast(y) && 
+           static_cast(imag (x)) == static_cast(0.0) );
 }
 
 //! Equality operator for real and complex number.
-template
+template
 KOKKOS_INLINE_FUNCTION
-bool operator == (const RealType& x, const complex& y) {
+bool
+operator == (const RealType1& x, const complex& y) {
   return y == x;
 }
 
 //! Inequality operator for two complex numbers.
-template
+template
 KOKKOS_INLINE_FUNCTION
-bool operator != (const complex& x, const complex& y) {
-  return real (x) != real (y) || imag (x) != imag (y);
+bool
+operator != (const complex& x, const complex& y) {
+  typedef typename std::common_type::type common_real_type;
+  return ( static_cast(real (x)) != static_cast(real (y)) || 
+           static_cast(imag (x)) != static_cast(imag (y)) );
 }
 
 //! Inequality operator for std::complex and Kokkos::complex.
-template
-KOKKOS_INLINE_FUNCTION
-bool operator != (const std::complex& x, const complex& y) {
-  return std::real (x) != real (y) || std::imag (x) != imag (y);
+template
+inline
+bool
+operator != (const std::complex& x, const complex& y) {
+  typedef typename std::common_type::type common_real_type;
+  return ( static_cast(std::real (x)) != static_cast(real (y)) || 
+           static_cast(std::imag (x)) != static_cast(imag (y)) );
 }
 
 //! Inequality operator for complex and real number.
 template
 KOKKOS_INLINE_FUNCTION
-bool operator != (const complex& x, const RealType2& y) {
-  return real (x) != y || imag (x) != static_cast (0.0);
+bool
+operator != (const complex& x, const RealType2& y) {
+  typedef typename std::common_type::type common_real_type;
+  return ( static_cast(real (x)) != static_cast(y) || 
+           static_cast(imag (x)) != static_cast(0.0) );
 }
 
 //! Inequality operator for real and complex number.
-template
+template
 KOKKOS_INLINE_FUNCTION
-bool operator != (const RealType& x, const complex& y) {
+bool
+operator != (const RealType1& x, const complex& y) {
   return y != x;
 }
 
diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp
index 9a2b53e157..f9366a9594 100644
--- a/lib/kokkos/core/src/Kokkos_Concepts.hpp
+++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp
@@ -79,6 +79,21 @@ struct IndexType
   using type = T;
 };
 
+/**\brief Specify Launch Bounds for CUDA execution.
+ *
+ *  If no launch bounds specified then do not set launch bounds.
+ */
+template< unsigned int maxT = 0 /* Max threads per block */
+        , unsigned int minB = 0 /* Min blocks per SM */
+        >
+struct LaunchBounds
+{
+  using launch_bounds = LaunchBounds;
+  using type = LaunchBounds;
+  static unsigned int constexpr maxTperB {maxT};
+  static unsigned int constexpr minBperSM {minB};
+};
+
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -119,6 +134,7 @@ using Kokkos::is_array_layout ;
 KOKKOS_IMPL_IS_CONCEPT( iteration_pattern )
 KOKKOS_IMPL_IS_CONCEPT( schedule_type )
 KOKKOS_IMPL_IS_CONCEPT( index_type )
+KOKKOS_IMPL_IS_CONCEPT( launch_bounds )
 
 }
 
@@ -264,6 +280,9 @@ struct MemorySpaceAccess {
   enum { deepcopy = assignable };
 };
 
+}} // namespace Kokkos::Impl
+
+namespace Kokkos {
 
 /**\brief  Can AccessSpace access MemorySpace ?
  *
@@ -342,6 +361,13 @@ public:
     >::type  space ;
 };
 
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+using Kokkos::SpaceAccessibility ; // For backward compatibility
+
 }} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
index 19de791c0f..b1531a0a1b 100644
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -74,6 +74,10 @@
 #include 
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+#include 
+#endif
+
 #include 
 #include 
 #include 
@@ -95,18 +99,28 @@ struct InitArguments {
   int num_threads;
   int num_numa;
   int device_id;
+  bool disable_warnings;
 
-  InitArguments() {
-    num_threads = -1;
-    num_numa = -1;
-    device_id = -1;
-  }
+  InitArguments( int nt = -1
+               , int nn = -1
+               , int dv = -1
+               , bool dw = false
+               )
+    : num_threads{ nt }
+    , num_numa{ nn }
+    , device_id{ dv }
+    , disable_warnings{ dw }
+  {}
 };
 
 void initialize(int& narg, char* arg[]);
 
 void initialize(const InitArguments& args = InitArguments());
 
+bool is_initialized() noexcept;
+
+bool show_warnings() noexcept;
+
 /** \brief  Finalize the spaces that were initialized via Kokkos::initialize */
 void finalize();
 
@@ -168,6 +182,9 @@ void * kokkos_realloc( void * arg_alloc , const size_t arg_alloc_size )
 
 } // namespace Kokkos
 
+#include 
+#include 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
index 09081d2387..29001e19ed 100644
--- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -51,6 +51,9 @@
 #include 
 #include 
 
+#include 
+#include 
+
 //----------------------------------------------------------------------------
 // Have assumed a 64bit build (8byte pointers) throughout the code base.
 
@@ -119,6 +122,13 @@ class CudaHostPinnedSpace;  ///< Memory space on Host accessible to Cuda GPU
 class Cuda;                 ///< Execution space for Cuda GPU
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+namespace Experimental {
+class ROCmSpace ;            ///< Memory space on ROCm GPU
+class ROCm ;                 ///< Execution space for ROCm GPU
+}
+#endif
+
 template
 struct Device;
 
@@ -137,6 +147,8 @@ namespace Kokkos {
   typedef Cuda DefaultExecutionSpace;
 #elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
   typedef Experimental::OpenMPTarget DefaultExecutionSpace ;
+#elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM )
+  typedef Experimental::ROCm DefaultExecutionSpace ;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
   typedef OpenMP DefaultExecutionSpace;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
@@ -182,6 +194,8 @@ namespace Impl {
 
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) && defined( KOKKOS_ENABLE_CUDA )
 typedef Kokkos::CudaSpace  ActiveExecutionMemorySpace;
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU )
+typedef Kokkos::HostSpace  ActiveExecutionMemorySpace ;
 #elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
 typedef Kokkos::HostSpace  ActiveExecutionMemorySpace;
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp
new file mode 100644
index 0000000000..7bbc938010
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Crs.hpp
@@ -0,0 +1,456 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CRS_HPP
+#define KOKKOS_CRS_HPP
+
+namespace Kokkos {
+
+/// \class Crs
+/// \brief Compressed row storage array.
+///
+/// \tparam DataType The type of stored entries.  If a Crs is
+///   used as the graph of a sparse matrix, then this is usually an
+///   integer type, the type of the column indices in the sparse
+///   matrix.
+///
+/// \tparam Arg1Type The second template parameter, corresponding
+///   either to the Device type (if there are no more template
+///   parameters) or to the Layout type (if there is at least one more
+///   template parameter).
+///
+/// \tparam Arg2Type The third template parameter, which if provided
+///   corresponds to the Device type.
+///
+/// \tparam SizeType The type of row offsets.  Usually the default
+///   parameter suffices.  However, setting a nondefault value is
+///   necessary in some cases, for example, if you want to have a
+///   sparse matrices with dimensions (and therefore column indices)
+///   that fit in \c int, but want to store more than INT_MAX
+///   entries in the sparse matrix.
+///
+/// A row has a range of entries:
+/// 
      
+/// 
    •   row_map[i0] <= entry < row_map[i0+1]  
      • 
+/// 
    •   0 <= i1 < row_map[i0+1] - row_map[i0]  
      • 
+/// 
    •   entries( entry ,            i2 , i3 , ... );  
      • 
+/// 
    •   entries( row_map[i0] + i1 , i2 , i3 , ... );  
      • 
+/// 
    
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type = void,
+          typename SizeType = typename ViewTraits::size_type>
+class Crs {
+protected:
+  typedef ViewTraits traits;
+
+public:
+  typedef DataType                                            data_type;
+  typedef typename traits::array_layout                       array_layout;
+  typedef typename traits::execution_space                    execution_space;
+  typedef typename traits::memory_space                       memory_space;
+  typedef typename traits::device_type                        device_type;
+  typedef SizeType                                            size_type;
+
+  typedef Crs< DataType , Arg1Type , Arg2Type , SizeType > staticcrsgraph_type;
+  typedef Crs< DataType , array_layout , typename traits::host_mirror_space , SizeType > HostMirror;
+  typedef View row_map_type;
+  typedef View entries_type;
+
+  row_map_type row_map;
+  entries_type entries;
+
+  //! Construct an empty view.
+  Crs() : row_map(), entries() {}
+
+  //! Copy constructor (shallow copy).
+  Crs(const Crs& rhs) : row_map(rhs.row_map), entries(rhs.entries)
+  {}
+
+  template
+  Crs(const RowMapType& row_map_, const EntriesType& entries_) : row_map(row_map_), entries(entries_)
+  {}
+
+  /** \brief  Assign to a view of the rhs array.
+   *          If the old view is the last view
+   *          then allocated memory is deallocated.
+   */
+  Crs& operator= (const Crs& rhs) {
+    row_map = rhs.row_map;
+    entries = rhs.entries;
+    return *this;
+  }
+
+  /**  \brief  Destroy this view of the array.
+   *           If the last view then allocated memory is deallocated.
+   */
+  ~Crs() {}
+
+  /**  \brief  Return number of rows in the graph
+   */
+  KOKKOS_INLINE_FUNCTION
+  size_type numRows() const {
+    return (row_map.dimension_0 () != 0) ?
+      row_map.dimension_0 () - static_cast (1) :
+      static_cast (0);
+  }
+};
+
+/*--------------------------------------------------------------------------*/
+
+template< class OutCounts,
+          class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void get_crs_transpose_counts(
+    OutCounts& out,
+    Crs const& in,
+    std::string const& name = "transpose_counts");
+
+template< class OutCounts,
+          class InCrs>
+typename OutCounts::value_type get_crs_row_map_from_counts(
+    OutCounts& out,
+    InCrs const& in,
+    std::string const& name = "row_map");
+
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void transpose_crs(
+    Crs& out,
+    Crs const& in);
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template 
+class GetCrsTransposeCounts {
+ public:
+  using execution_space = typename InCrs::execution_space;
+  using self_type = GetCrsTransposeCounts;
+  using index_type = typename InCrs::size_type;
+ private:
+  InCrs in;
+  OutCounts out;
+ public:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(index_type i) const {
+    atomic_increment( &out[in.entries(i)] );
+  }
+  GetCrsTransposeCounts(InCrs const& arg_in, OutCounts const& arg_out):
+    in(arg_in),out(arg_out) {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelFor;
+    const closure_type closure(*this, policy_type(0, index_type(in.entries.size())));
+    closure.execute();
+    execution_space::fence();
+  }
+};
+
+template 
+class CrsRowMapFromCounts {
+ public:
+  using execution_space = typename InCounts::execution_space;
+  using value_type = typename OutRowMap::value_type;
+  using index_type = typename InCounts::size_type;
+  using last_value_type = Kokkos::View;
+ private:
+  InCounts m_in;
+  OutRowMap m_out;
+  last_value_type m_last_value;
+ public:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(index_type i, value_type& update, bool final_pass) const {
+    if (i < m_in.size()) {
+      update += m_in(i);
+      if (final_pass) m_out(i + 1) = update;
+    } else if (final_pass) {
+      m_out(0) = 0;
+      m_last_value() = update;
+    }
+  }
+  KOKKOS_INLINE_FUNCTION
+  void init(value_type& update) const { update = 0; }
+  KOKKOS_INLINE_FUNCTION
+  void join(volatile value_type& update, const volatile value_type& input) const {
+    update += input;
+  }
+  using self_type = CrsRowMapFromCounts;
+  CrsRowMapFromCounts(InCounts const& arg_in, OutRowMap const& arg_out):
+    m_in(arg_in), m_out(arg_out), m_last_value("last_value") {
+  }
+  value_type execute() {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelScan;
+    closure_type closure(*this, policy_type(0, m_in.size() + 1));
+    closure.execute();
+    auto last_value = Kokkos::create_mirror_view(m_last_value);
+    Kokkos::deep_copy(last_value, m_last_value);
+    return last_value();
+  }
+};
+
+template 
+class FillCrsTransposeEntries {
+ public:
+  using execution_space = typename InCrs::execution_space;
+  using memory_space = typename InCrs::memory_space;
+  using value_type = typename OutCrs::entries_type::value_type;
+  using index_type = typename InCrs::size_type;
+ private:
+  using counters_type = View;
+  InCrs in;
+  OutCrs out;
+  counters_type counters;
+ public:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(index_type i) const {
+    auto begin = in.row_map(i);
+    auto end = in.row_map(i + 1);
+    for (auto j = begin; j < end; ++j) {
+      auto ti = in.entries(j);
+      auto tbegin = out.row_map(ti);
+      auto tj = atomic_fetch_add( &counters(ti), 1 );
+      out.entries( tbegin + tj ) = i;
+    }
+  }
+  using self_type = FillCrsTransposeEntries;
+  FillCrsTransposeEntries(InCrs const& arg_in, OutCrs const& arg_out):
+    in(arg_in),out(arg_out),
+    counters("counters", arg_out.numRows()) {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelFor;
+    const closure_type closure(*this, policy_type(0, index_type(in.numRows())));
+    closure.execute();
+    execution_space::fence();
+  }
+};
+
+}} // namespace Kokkos::Impl
+
+/*--------------------------------------------------------------------------*/
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+template< class OutCounts,
+          class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void get_crs_transpose_counts(
+    OutCounts& out,
+    Crs const& in,
+    std::string const& name) {
+  using InCrs = Crs;
+  out = OutCounts(name, in.numRows());
+  Kokkos::Impl::GetCrsTransposeCounts functor(in, out);
+}
+
+template< class OutRowMap,
+          class InCounts>
+typename OutRowMap::value_type get_crs_row_map_from_counts(
+    OutRowMap& out,
+    InCounts const& in,
+    std::string const& name) {
+  out = OutRowMap(ViewAllocateWithoutInitializing(name), in.size() + 1);
+  Kokkos::Impl::CrsRowMapFromCounts functor(in, out);
+  return functor.execute();
+}
+
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void transpose_crs(
+    Crs& out,
+    Crs const& in)
+{
+  typedef Crs crs_type ;
+  typedef typename crs_type::memory_space             memory_space ;
+  typedef View               counts_type ;
+  {
+  counts_type counts;
+  Kokkos::get_crs_transpose_counts(counts, in);
+  Kokkos::get_crs_row_map_from_counts(out.row_map, counts,
+      "tranpose_row_map");
+  }
+  out.entries = decltype(out.entries)("transpose_entries", in.entries.size());
+  Kokkos::Impl::
+    FillCrsTransposeEntries entries_functor(in, out);
+}
+
+template< class CrsType,
+          class Functor,
+          class ExecutionSpace = typename CrsType::execution_space>
+struct CountAndFillBase;
+
+template< class CrsType,
+          class Functor,
+          class ExecutionSpace>
+struct CountAndFillBase {
+  using data_type = typename CrsType::size_type;
+  using size_type = typename CrsType::size_type;
+  using row_map_type = typename CrsType::row_map_type;
+  using counts_type = row_map_type;
+  CrsType m_crs;
+  Functor m_functor;
+  counts_type m_counts;
+  struct Count {};
+  inline void operator()(Count, size_type i) const {
+    m_counts(i) = m_functor(i, nullptr);
+  }
+  struct Fill {};
+  inline void operator()(Fill, size_type i) const {
+    auto j = m_crs.row_map(i);
+    /* we don't want to access entries(entries.size()), even if its just to get its
+       address and never use it.
+       this can happen when row (i) is empty and all rows after it are also empty.
+       we could compare to row_map(i + 1), but that is a read from global memory,
+       whereas dimension_0() should be part of the View in registers (or constant memory) */
+    data_type* fill =
+      (j == static_cast(m_crs.entries.dimension_0())) ?
+      nullptr : (&(m_crs.entries(j)));
+    m_functor(i, fill);
+  }
+  CountAndFillBase(CrsType& crs, Functor const& f):
+    m_crs(crs),
+    m_functor(f)
+  {}
+};
+
+#if defined( KOKKOS_ENABLE_CUDA )
+template< class CrsType,
+          class Functor>
+struct CountAndFillBase {
+  using data_type = typename CrsType::size_type;
+  using size_type = typename CrsType::size_type;
+  using row_map_type = typename CrsType::row_map_type;
+  using counts_type = row_map_type;
+  CrsType m_crs;
+  Functor m_functor;
+  counts_type m_counts;
+  struct Count {};
+  __device__ inline void operator()(Count, size_type i) const {
+    m_counts(i) = m_functor(i, nullptr);
+  }
+  struct Fill {};
+  __device__ inline void operator()(Fill, size_type i) const {
+    auto j = m_crs.row_map(i);
+    /* we don't want to access entries(entries.size()), even if its just to get its
+       address and never use it.
+       this can happen when row (i) is empty and all rows after it are also empty.
+       we could compare to row_map(i + 1), but that is a read from global memory,
+       whereas dimension_0() should be part of the View in registers (or constant memory) */
+    data_type* fill =
+      (j == static_cast(m_crs.entries.dimension_0())) ?
+      nullptr : (&(m_crs.entries(j)));
+    m_functor(i, fill);
+  }
+  CountAndFillBase(CrsType& crs, Functor const& f):
+    m_crs(crs),
+    m_functor(f)
+  {}
+};
+#endif
+
+template< class CrsType,
+          class Functor>
+struct CountAndFill : public CountAndFillBase {
+  using base_type = CountAndFillBase;
+  using typename base_type::data_type;
+  using typename base_type::size_type;
+  using typename base_type::counts_type;
+  using typename base_type::Count;
+  using typename base_type::Fill;
+  using entries_type = typename CrsType::entries_type;
+  using self_type = CountAndFill;
+  CountAndFill(CrsType& crs, size_type nrows, Functor const& f):
+    base_type(crs, f)
+  {
+    using execution_space = typename CrsType::execution_space;
+    this->m_counts = counts_type("counts", nrows);
+    {
+    using count_policy_type = RangePolicy;
+    using count_closure_type =
+      Kokkos::Impl::ParallelFor;
+    const count_closure_type closure(*this, count_policy_type(0, nrows));
+    closure.execute();
+    }
+    auto nentries = Kokkos::
+      get_crs_row_map_from_counts(this->m_crs.row_map, this->m_counts);
+    this->m_counts = counts_type();
+    this->m_crs.entries = entries_type("entries", nentries);
+    {
+    using fill_policy_type = RangePolicy;
+    using fill_closure_type =
+      Kokkos::Impl::ParallelFor;
+    const fill_closure_type closure(*this, fill_policy_type(0, nrows));
+    closure.execute();
+    }
+    crs = this->m_crs;
+  }
+};
+
+template< class CrsType,
+          class Functor>
+void count_and_fill_crs(
+    CrsType& crs,
+    typename CrsType::size_type nrows,
+    Functor const& f) {
+  Kokkos::CountAndFill(crs, nrows, f);
+}
+
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_CRS_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
index f0f0f87458..197831dee5 100644
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -217,8 +217,8 @@ public:
 
 private:
 
-  cudaStream_t m_stream ;
   int          m_device ;
+  cudaStream_t m_stream ;
 };
 
 } // namespace Kokkos
@@ -295,6 +295,7 @@ struct VerifyExecutionCanAccessMemorySpace
 #include 
 #include 
 #include 
+#include 
 
 #include 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
index 307ab193b1..fb5985e164 100644
--- a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
@@ -90,7 +90,7 @@ public:
                  , const size_t arg_alloc_size ) const ;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
   /*--------------------------------*/
   /** \brief  Error reporting for HostSpace attempt to access CudaSpace */
@@ -186,7 +186,7 @@ public:
                  , const size_t arg_alloc_size ) const ;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
   /*--------------------------------*/
 
@@ -234,7 +234,7 @@ public:
                  , const size_t arg_alloc_size ) const ;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
 private:
 
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
index 375a2d3744..6f6343713c 100644
--- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
+++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
@@ -379,11 +379,13 @@ Impl::PerThreadValue PerThread(const int& arg);
  *  uses variadic templates. Each and any of the template arguments can
  *  be omitted.
  *
- *  Possible Template arguments and there default values:
+ *  Possible Template arguments and their default values:
  *    ExecutionSpace (DefaultExecutionSpace): where to execute code. Must be enabled.
  *    WorkTag (none): Tag which is used as the first argument for the functor operator.
  *    Schedule (Schedule): Scheduling Policy (Dynamic, or Static).
  *    IndexType (IndexType: Integer Index type used to iterate over the Index space.
+ *    LaunchBounds Launch Bounds for CUDA compilation,
+ *    default of LaunchBounds<0,0> indicates no launch bounds specified.
  */
 template< class ... Properties>
 class TeamPolicy: public
@@ -561,6 +563,45 @@ KOKKOS_INLINE_FUNCTION
 Impl::ThreadVectorRangeBoundariesStruct
 ThreadVectorRange( const TeamMemberType&, const iType& count );
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+namespace Impl {
+
+template::value >
+struct ParallelConstructName;
+
+template
+struct ParallelConstructName {
+  ParallelConstructName(std::string const& label):label_ref(label) {
+    if (label.empty()) {
+      default_name = std::string(typeid(FunctorType).name()) + "/" +
+        typeid(TagType).name();
+    }
+  }
+  std::string const& get() {
+    return (label_ref.empty()) ? default_name : label_ref;
+  }
+  std::string const& label_ref;
+  std::string default_name;
+};
+
+template
+struct ParallelConstructName {
+  ParallelConstructName(std::string const& label):label_ref(label) {
+    if (label.empty()) {
+      default_name = std::string(typeid(FunctorType).name());
+    }
+  }
+  std::string const& get() {
+    return (label_ref.empty()) ? default_name : label_ref;
+  }
+  std::string const& label_ref;
+  std::string default_name;
+};
+
+} // namespace Impl
+#endif /* defined KOKKOS_ENABLE_PROFILING */
+
 } // namespace Kokkos
 
 #endif /* #define KOKKOS_EXECPOLICY_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
index e224cd4e84..b811751a2c 100644
--- a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
@@ -126,14 +126,6 @@ public:
   //! This memory space preferred device_type
   typedef Kokkos::Device< execution_space, memory_space > device_type;
 
-  /*--------------------------------*/
-  /* Functions unique to the HBWSpace */
-  static int in_parallel();
-
-  static void register_in_parallel( int (*)() );
-
-  /*--------------------------------*/
-
   /**\brief  Default memory space instance */
   HBWSpace();
   HBWSpace( const HBWSpace & rhs ) = default;
@@ -155,12 +147,11 @@ public:
                  , const size_t arg_alloc_size ) const;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return "HBW"; }
 
 private:
 
   AllocationMechanism  m_alloc_mech;
-  static constexpr const char* m_name = "HBW";
   friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::HBWSpace, void >;
 };
 
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
index d00cce8f60..431635047a 100644
--- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
@@ -130,14 +130,6 @@ public:
   //! This memory space preferred device_type
   typedef Kokkos::Device< execution_space, memory_space > device_type;
 
-  /*--------------------------------*/
-  /* Functions unique to the HostSpace */
-  static int in_parallel();
-
-  static void register_in_parallel( int (*)() );
-
-  /*--------------------------------*/
-
   /**\brief  Default memory space instance */
   HostSpace();
   HostSpace( HostSpace && rhs ) = default;
@@ -161,7 +153,7 @@ public:
                  , const size_t arg_alloc_size ) const;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
 private:
   AllocationMechanism  m_alloc_mech;
diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp
index f300a6d9f6..87c705153e 100644
--- a/lib/kokkos/core/src/Kokkos_Layout.hpp
+++ b/lib/kokkos/core/src/Kokkos_Layout.hpp
@@ -156,6 +156,8 @@ struct LayoutStride {
       for ( int r = 0 ; r < ARRAY_LAYOUT_MAX_RANK ; ++r ) {
         tmp.dimension[r] = 0 ;
         tmp.stride[r]    = 0 ;
+      }
+      for ( int r = 0 ; r < rank ; ++r ) {
         check_input &= ~int( 1 << order[r] );
       }
       if ( 0 == check_input ) {
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 1439dbd3f8..b51f38efb2 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -96,6 +96,14 @@
 
 //----------------------------------------------------------------------------
 
+#if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \
+    defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \
+    defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET)
+  #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND
+#endif
+
+#define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+
 #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
   // Compiling with a CUDA compiler.
   //
@@ -133,6 +141,9 @@
 
     #if ( CUDA_VERSION < 8000 ) && defined( __NVCC__ )
       #define KOKKOS_LAMBDA [=]__device__
+      #if defined( KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND )
+        #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+      #endif
     #else
       #define KOKKOS_LAMBDA [=]__host__ __device__
 
@@ -141,16 +152,13 @@
       #endif
     #endif
 
-    #define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA 1
-  #endif
-#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-   // Cuda version 8.0 still needs the functor wrapper
-   #if /* ( CUDA_VERSION < 8000 ) && */  defined( __NVCC__ )
+    #if defined( __NVCC__ )
       #define KOKKOS_IMPL_NEED_FUNCTOR_WRAPPER
-   #endif
-#endif
+    #endif
+  #else // !defined(KOKKOS_ENABLE_CUDA_LAMBDA)
+    #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+  #endif // !defined(KOKKOS_ENABLE_CUDA_LAMBDA)
+#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
 
 //----------------------------------------------------------------------------
 // Language info: C++, CUDA, OPENMP
@@ -161,8 +169,20 @@
   #define KOKKOS_FORCEINLINE_FUNCTION  __device__  __host__  __forceinline__
   #define KOKKOS_INLINE_FUNCTION       __device__  __host__  inline
   #define KOKKOS_FUNCTION              __device__  __host__
+  #ifdef KOKKOS_COMPILER_CLANG
+  #define KOKKOS_FUNCTION_DEFAULTED KOKKOS_FUNCTION
+  #endif
 #endif // #if defined( __CUDA_ARCH__ )
 
+#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ )
+
+  #define KOKKOS_FORCEINLINE_FUNCTION  __attribute__((amp,cpu)) inline
+  #define KOKKOS_INLINE_FUNCTION       __attribute__((amp,cpu)) inline
+  #define KOKKOS_FUNCTION              __attribute__((amp,cpu))
+  #define KOKKOS_LAMBDA                [=] __attribute__((amp,cpu))
+  #define KOKKOS_FUNCTION_DEFAULTED    KOKKOS_FUNCTION
+#endif
+
 #if defined( _OPENMP )
   //  Compiling with OpenMP.
   //  The value of _OPENMP is an integer value YYYYMM
@@ -179,15 +199,6 @@
   // Host code is compiled again with another compiler.
   // Device code is compile to 'ptx'.
   #define KOKKOS_COMPILER_NVCC __NVCC__
-#else
-  #if !defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-    #if !defined( KOKKOS_ENABLE_CUDA ) // Compiling with clang for Cuda does not work with LAMBDAs either
-      // CUDA (including version 6.5) does not support giving lambdas as
-      // arguments to global functions. Thus its not currently possible
-      // to dispatch lambdas from the host.
-      #define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA 1
-    #endif
-  #endif
 #endif // #if defined( __NVCC__ )
 
 #if !defined( KOKKOS_LAMBDA )
@@ -240,7 +251,7 @@
   #endif
 #endif
 
-#if defined( __PGIC__ ) && !defined( __GNUC__ )
+#if defined( __PGIC__ ) 
   #define KOKKOS_COMPILER_PGI __PGIC__*100+__PGIC_MINOR__*10+__PGIC_PATCHLEVEL__
 
   #if ( 1540 > KOKKOS_COMPILER_PGI )
@@ -257,24 +268,22 @@
   #define KOKKOS_ENABLE_PRAGMA_UNROLL 1
   #define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1
   #define KOKKOS_ENABLE_PRAGMA_VECTOR 1
-  #define KOKKOS_ENABLE_PRAGMA_SIMD 1
+  #if ( 1800 > KOKKOS_COMPILER_INTEL )
+    #define KOKKOS_ENABLE_PRAGMA_SIMD 1
+  #endif
 
   #if ( __INTEL_COMPILER > 1400 )
     #define KOKKOS_ENABLE_PRAGMA_IVDEP 1
   #endif
 
+  #if ! defined( KOKKOS_MEMORY_ALIGNMENT )
+    #define KOKKOS_MEMORY_ALIGNMENT 64
+  #endif
+
   #define KOKKOS_RESTRICT __restrict__
 
-  #ifndef KOKKOS_ALIGN
-    #define KOKKOS_ALIGN(size) __attribute__((aligned(size)))
-  #endif
-
-  #ifndef KOKKOS_ALIGN_PTR
-    #define KOKKOS_ALIGN_PTR(size) __attribute__((align_value(size)))
-  #endif
-
-  #ifndef KOKKOS_ALIGN_SIZE
-    #define KOKKOS_ALIGN_SIZE 64
+  #ifndef KOKKOS_IMPL_ALIGN_PTR
+    #define KOKKOS_IMPL_ALIGN_PTR(size) __attribute__((align_value(size)))
   #endif
 
   #if ( 1400 > KOKKOS_COMPILER_INTEL )
@@ -297,6 +306,10 @@
     #endif
   #endif
 
+  #if defined( KOKKOS_ARCH_AVX512MIC )
+      #define KOKKOS_ENABLE_RFO_PREFETCH 1
+  #endif 
+
   #if defined( __MIC__ )
     // Compiling for Xeon Phi
   #endif
@@ -317,6 +330,10 @@
   //#define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1
   //#define KOKKOS_ENABLE_PRAGMA_VECTOR 1
   //#define KOKKOS_ENABLE_PRAGMA_SIMD 1
+
+  #if ! defined( KOKKOS_ENABLE_ASM )
+    #define KOKKOS_ENABLE_ASM 1
+  #endif
 #endif
 
 //----------------------------------------------------------------------------
@@ -332,6 +349,11 @@
   #if !defined( KOKKOS_FORCEINLINE_FUNCTION )
     #define KOKKOS_FORCEINLINE_FUNCTION  inline __attribute__((always_inline))
   #endif
+
+  #if !defined( KOKKOS_IMPL_ALIGN_PTR )
+    #define KOKKOS_IMPL_ALIGN_PTR(size) __attribute__((aligned(size)))
+  #endif
+
 #endif
 
 //----------------------------------------------------------------------------
@@ -344,13 +366,18 @@
   //#define KOKKOS_ENABLE_PRAGMA_VECTOR 1
   //#define KOKKOS_ENABLE_PRAGMA_SIMD 1
 
+  #if defined( KOKKOS_ARCH_AVX512MIC )
+      #define KOKKOS_ENABLE_RFO_PREFETCH 1
+  #endif
+
   #if !defined( KOKKOS_FORCEINLINE_FUNCTION )
     #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline))
   #endif
 
   #if !defined( KOKKOS_ENABLE_ASM ) && !defined( __PGIC__ ) && \
       ( defined( __amd64 ) || defined( __amd64__ ) || \
-        defined( __x86_64 ) || defined( __x86_64__ ) )
+        defined( __x86_64 ) || defined( __x86_64__ ) || \
+	defined(__PPC64__) )
     #define KOKKOS_ENABLE_ASM 1
   #endif
 #endif
@@ -388,6 +415,10 @@
   #define KOKKOS_FUNCTION /**/
 #endif
 
+#if !defined( KOKKOS_FUNCTION_DEFAULTED )
+  #define KOKKOS_FUNCTION_DEFAULTED /**/
+#endif
+
 //----------------------------------------------------------------------------
 // Define empty macro for restrict if necessary:
 
@@ -398,16 +429,16 @@
 //----------------------------------------------------------------------------
 // Define Macro for alignment:
 
-#if !defined KOKKOS_ALIGN_SIZE
-  #define KOKKOS_ALIGN_SIZE 16
+#if ! defined( KOKKOS_MEMORY_ALIGNMENT )
+  #define KOKKOS_MEMORY_ALIGNMENT 16
 #endif
 
-#if !defined( KOKKOS_ALIGN )
-  #define KOKKOS_ALIGN(size) __attribute__((aligned(size)))
+#if ! defined( KOKKOS_MEMORY_ALIGNMENT_THRESHOLD )
+  #define KOKKOS_MEMORY_ALIGNMENT_THRESHOLD 4
 #endif
 
-#if !defined( KOKKOS_ALIGN_PTR )
-  #define KOKKOS_ALIGN_PTR(size) __attribute__((aligned(size)))
+#if !defined( KOKKOS_IMPL_ALIGN_PTR )
+  #define KOKKOS_IMPL_ALIGN_PTR(size) /* */
 #endif
 
 //----------------------------------------------------------------------------
@@ -415,6 +446,7 @@
 // There is zero or one default execution space specified.
 
 #if 1 < ( ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \
+          ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
@@ -426,6 +458,7 @@
 // If default is not specified then chose from enabled execution spaces.
 // Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL
 #if   defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
@@ -433,6 +466,8 @@
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
 #elif defined( KOKKOS_ENABLE_CUDA )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA
+#elif defined( KOKKOS_ENABLE_ROCM )
+  #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM
 #elif defined( KOKKOS_ENABLE_OPENMPTARGET )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET
 #elif defined( KOKKOS_ENABLE_OPENMP )
@@ -450,6 +485,8 @@
 
 #if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ ) && defined( KOKKOS_ENABLE_CUDA )
   #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA
+#elif   defined( __HCC__ ) && defined( __HCC_ACCELERATOR__ ) && defined( KOKKOS_ENABLE_ROCM )
+  #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU
 #else
   #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
 #endif
@@ -476,5 +513,11 @@
   #define KOKKOS_ENABLE_TASKDAG
 #endif
 
+
+#if defined ( KOKKOS_ENABLE_CUDA )
+  #if ( 9000 <= CUDA_VERSION )
+  #define KOKKOS_IMPL_CUDA_VERSION_9_WORKAROUND
+  #endif
+#endif
 #endif // #ifndef KOKKOS_MACROS_HPP
 
diff --git a/lib/kokkos/core/src/Kokkos_MasterLock.hpp b/lib/kokkos/core/src/Kokkos_MasterLock.hpp
new file mode 100644
index 0000000000..81564b8eac
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_MasterLock.hpp
@@ -0,0 +1,73 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_MASTER_LOCK_HPP
+#define KOKKOS_MASTER_LOCK_HPP
+
+#include 
+
+namespace Kokkos { namespace Experimental {
+
+// my be used to coordinate work between master instances
+// SHOULD NOT be used within a parallel algorithm
+//
+// This lock should be used with with a scoped lock guard
+// i.e. std::unique_lock, std::lock_guard
+//
+// cannot be copied or moved
+// has the following functions available
+//
+// Lock()
+// ~Lock()
+//
+// void lock()
+// void unlock()
+// bool try_lock()
+//
+template 
+class MasterLock;
+
+}} // namespace Kokkos::Experimental
+
+#endif //KOKKOS_MASTER_LOCK_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
index dbf1ad8057..9199725767 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
@@ -51,6 +51,27 @@
 #include 
 #include 
 
+namespace Kokkos {
+namespace Impl {
+/* Report violation of size constraints:
+ *   min_block_alloc_size <= max_block_alloc_size
+ *   max_block_alloc_size <= min_superblock_size 
+ *   min_superblock_size  <= max_superblock_size
+ *   min_superblock_size  <= min_total_alloc_size
+ *   min_superblock_size  <= min_block_alloc_size * 
+ *                           max_block_per_superblock
+ */
+void memory_pool_bounds_verification
+  ( size_t min_block_alloc_size
+  , size_t max_block_alloc_size
+  , size_t min_superblock_size
+  , size_t max_superblock_size
+  , size_t max_block_per_superblock
+  , size_t min_total_alloc_size
+  );
+}
+}
+
 namespace Kokkos {
 
 template< typename DeviceType >
@@ -66,11 +87,6 @@ private:
   enum : uint32_t { max_bit_count_lg2 = CB::max_bit_count_lg2 };
   enum : uint32_t { max_bit_count     = CB::max_bit_count };
 
-  /*  Defaults for min block, max block, and superblock sizes */
-  enum : uint32_t { MIN_BLOCK_SIZE_LG2  =  6  /*   64 bytes */ };
-  enum : uint32_t { MAX_BLOCK_SIZE_LG2  = 12  /*   4k bytes */ };
-  enum : uint32_t { SUPERBLOCK_SIZE_LG2 = 16  /*  64k bytes */ };
-
   enum : uint32_t { HINT_PER_BLOCK_SIZE = 2 };
 
   /*  Each superblock has a concurrent bitset state
@@ -85,6 +101,14 @@ private:
    *  is concurrently updated.
    */
 
+  /*  Mapping between block_size <-> block_state
+   *
+   *  block_state = ( m_sb_size_lg2 - block_size_lg2 ) << state_shift
+   *  block_size  = m_sb_size_lg2 - ( block_state >> state_shift )
+   *
+   *  Thus A_block_size < B_block_size  <=>  A_block_state > B_block_state
+   */
+
   typedef typename DeviceType::memory_space base_memory_space ;
 
   enum { accessible =
@@ -108,6 +132,10 @@ private:
 
 public:
 
+  /**\brief  The maximum size of a superblock and block */
+  enum : uint32_t { max_superblock_size      = 1LU << 31 /* 2 gigabytes */ };
+  enum : uint32_t { max_block_per_superblock = max_bit_count };
+
   //--------------------------------------------------------------------------
 
   KOKKOS_INLINE_FUNCTION
@@ -203,7 +231,7 @@ public:
       const uint32_t * sb_state_ptr = sb_state_array ;
 
       s << "pool_size(" << ( size_t(m_sb_count) << m_sb_size_lg2 ) << ")"
-        << " superblock_size(" << ( 1 << m_sb_size_lg2 ) << ")" << std::endl ;
+        << " superblock_size(" << ( 1LU << m_sb_size_lg2 ) << ")" << std::endl ;
 
       for ( int32_t i = 0 ; i < m_sb_count
           ; ++i , sb_state_ptr += m_sb_state_size ) {
@@ -212,7 +240,7 @@ public:
 
           const uint32_t block_count_lg2 = (*sb_state_ptr) >> state_shift ;
           const uint32_t block_size_lg2  = m_sb_size_lg2 - block_count_lg2 ;
-          const uint32_t block_count     = 1 << block_count_lg2 ;
+          const uint32_t block_count     = 1u << block_count_lg2 ;
           const uint32_t block_used      = (*sb_state_ptr) & state_used_mask ;
 
           s << "Superblock[ " << i << " / " << m_sb_count << " ] {"
@@ -230,12 +258,24 @@ public:
 
   //--------------------------------------------------------------------------
 
-  MemoryPool() = default ;
   MemoryPool( MemoryPool && ) = default ;
   MemoryPool( const MemoryPool & ) = default ;
   MemoryPool & operator = ( MemoryPool && ) = default ;
   MemoryPool & operator = ( const MemoryPool & ) = default ;
 
+  MemoryPool()
+    : m_tracker()
+    , m_sb_state_array(0)
+    , m_sb_state_size(0)
+    , m_sb_size_lg2(0)
+    , m_max_block_size_lg2(0)
+    , m_min_block_size_lg2(0)
+    , m_sb_count(0)
+    , m_hint_offset(0)
+    , m_data_offset(0)
+    , m_unused_padding(0)
+    {}
+
   /**\brief  Allocate a memory pool from 'memspace'.
    *
    *  The memory pool will have at least 'min_total_alloc_size' bytes
@@ -251,10 +291,10 @@ public:
    *  significant runtime performance improvements.
    */
   MemoryPool( const base_memory_space & memspace
-            , const size_t   min_total_alloc_size
-            , const uint32_t min_block_alloc_size // = 1 << MIN_BLOCK_SIZE_LG2
-            , const uint32_t max_block_alloc_size // = 1 << MAX_BLOCK_SIZE_LG2
-            , const uint32_t min_superblock_size  // = 1 << SUPERBLOCK_SIZE_LG2
+            , const size_t min_total_alloc_size
+            , size_t min_block_alloc_size = 0
+            , size_t max_block_alloc_size = 0
+            , size_t min_superblock_size  = 0
             )
     : m_tracker()
     , m_sb_state_array(0)
@@ -267,10 +307,73 @@ public:
     , m_data_offset(0)
     , m_unused_padding(0)
     {
-      const uint32_t int_align_lg2  = 3 ; /* align as int[8] */
-      const uint32_t int_align_mask = ( 1u << int_align_lg2 ) - 1 ;
+      const uint32_t int_align_lg2   = 3 ; /* align as int[8] */
+      const uint32_t int_align_mask  = ( 1u << int_align_lg2 ) - 1 ;
+      const uint32_t default_min_block_size       = 1u << 6  ; /* 64 bytes */
+      const uint32_t default_max_block_size       = 1u << 12 ;/* 4k bytes */
+      const uint32_t default_min_superblock_size  = 1u << 20 ;/* 1M bytes */
 
+      //--------------------------------------------------
+      // Default block and superblock sizes:
+
+      if ( 0 == min_block_alloc_size ) {
+        // Default all sizes:
+
+        min_superblock_size =
+          std::min( size_t(default_min_superblock_size)
+                  , min_total_alloc_size );
+
+        min_block_alloc_size =
+          std::min( size_t(default_min_block_size)
+                  , min_superblock_size );
+
+        max_block_alloc_size =
+          std::min( size_t(default_max_block_size)
+                  , min_superblock_size );
+      }
+      else if ( 0 == min_superblock_size ) {
+
+        // Choose superblock size as minimum of:
+        //   max_block_per_superblock * min_block_size
+        //   max_superblock_size
+        //   min_total_alloc_size
+
+        const size_t max_superblock =
+          min_block_alloc_size * max_block_per_superblock ;
+
+        min_superblock_size =
+          std::min( max_superblock ,
+          std::min( size_t(max_superblock_size)
+                  , min_total_alloc_size ) );
+      }
+
+      if ( 0 == max_block_alloc_size ) {
+        max_block_alloc_size = min_superblock_size ;
+      }
+
+      //--------------------------------------------------
+
+      /* Enforce size constraints:
+       *   min_block_alloc_size <= max_block_alloc_size
+       *   max_block_alloc_size <= min_superblock_size 
+       *   min_superblock_size  <= max_superblock_size
+       *   min_superblock_size  <= min_total_alloc_size
+       *   min_superblock_size  <= min_block_alloc_size * 
+       *                           max_block_per_superblock
+       */
+
+      Kokkos::Impl::memory_pool_bounds_verification
+        ( min_block_alloc_size
+        , max_block_alloc_size
+        , min_superblock_size
+        , max_superblock_size
+        , max_block_per_superblock
+        , min_total_alloc_size
+        );
+
+      //--------------------------------------------------
       // Block and superblock size is power of two:
+      // Maximum value is 'max_superblock_size'
 
       m_min_block_size_lg2 =
         Kokkos::Impl::integral_power_of_two_that_contains(min_block_alloc_size);
@@ -281,45 +384,26 @@ public:
       m_sb_size_lg2 =
         Kokkos::Impl::integral_power_of_two_that_contains(min_superblock_size);
 
-      // Constraints:
-      // m_min_block_size_lg2 <= m_max_block_size_lg2 <= m_sb_size_lg2
-      // m_sb_size_lg2 <= m_min_block_size + max_bit_count_lg2
+      {
+        // number of superblocks is multiple of superblock size that
+        // can hold min_total_alloc_size.
 
-      if ( m_min_block_size_lg2 + max_bit_count_lg2 < m_sb_size_lg2 ) {
-        m_min_block_size_lg2 = m_sb_size_lg2 - max_bit_count_lg2 ;
-      }
-      if ( m_min_block_size_lg2 + max_bit_count_lg2 < m_max_block_size_lg2 ) {
-        m_min_block_size_lg2 = m_max_block_size_lg2 - max_bit_count_lg2 ;
-      }
-      if ( m_max_block_size_lg2 < m_min_block_size_lg2 ) {
-        m_max_block_size_lg2 = m_min_block_size_lg2 ;
-      }
-      if ( m_sb_size_lg2 < m_max_block_size_lg2 ) {
-        m_sb_size_lg2 = m_max_block_size_lg2 ;
+        const uint64_t sb_size_mask = ( 1LU << m_sb_size_lg2 ) - 1 ;
+
+        m_sb_count = ( min_total_alloc_size + sb_size_mask ) >> m_sb_size_lg2 ;
       }
 
-      // At least 32 minimum size blocks in a superblock
+      {
+        // Any superblock can be assigned to the smallest size block
+        // Size the block bitset to maximum number of blocks
 
-      if ( m_sb_size_lg2 < m_min_block_size_lg2 + 5 ) {
-        m_sb_size_lg2 = m_min_block_size_lg2 + 5 ;
+        const uint32_t max_block_count_lg2 =
+          m_sb_size_lg2 - m_min_block_size_lg2 ;
+
+        m_sb_state_size =
+          ( CB::buffer_bound_lg2( max_block_count_lg2 ) + int_align_mask ) & ~int_align_mask ;
       }
 
-      // number of superblocks is multiple of superblock size that
-      // can hold min_total_alloc_size.
-
-      const uint32_t sb_size_mask = ( 1u << m_sb_size_lg2 ) - 1 ;
-
-      m_sb_count = ( min_total_alloc_size + sb_size_mask ) >> m_sb_size_lg2 ;
-
-      // Any superblock can be assigned to the smallest size block
-      // Size the block bitset to maximum number of blocks
-
-      const uint32_t max_block_count_lg2 =
-        m_sb_size_lg2 - m_min_block_size_lg2 ;
-
-      m_sb_state_size =
-        ( CB::buffer_bound_lg2( max_block_count_lg2 ) + int_align_mask ) & ~int_align_mask ;
-
       // Array of all superblock states
 
       const size_t all_sb_state_size =
@@ -404,7 +488,7 @@ private:
    * Restrict lower bound to minimum block size.
    */
   KOKKOS_FORCEINLINE_FUNCTION
-  unsigned get_block_size_lg2( unsigned n ) const noexcept
+  uint32_t get_block_size_lg2( uint32_t n ) const noexcept
     {
       const unsigned i = Kokkos::Impl::integral_power_of_two_that_contains( n );
 
@@ -413,11 +497,12 @@ private:
 
 public:
 
+  /* Return 0 for invalid block size */
   KOKKOS_INLINE_FUNCTION
-  uint32_t allocate_block_size( uint32_t alloc_size ) const noexcept
+  uint32_t allocate_block_size( uint64_t alloc_size ) const noexcept
     {
       return alloc_size <= (1UL << m_max_block_size_lg2)
-           ? ( 1u << get_block_size_lg2( alloc_size ) )
+           ? ( 1UL << get_block_size_lg2( uint32_t(alloc_size) ) )
            : 0 ;
     }
 
@@ -435,140 +520,171 @@ public:
   void * allocate( size_t alloc_size
                  , int32_t attempt_limit = 1 ) const noexcept
     {
+      if ( size_t(1LU << m_max_block_size_lg2) < alloc_size ) {
+        Kokkos::abort("Kokkos MemoryPool allocation request exceeded specified maximum allocation size");
+      }
+
+      if ( 0 == alloc_size ) return (void*) 0 ;
+
       void * p = 0 ;
 
       const uint32_t block_size_lg2 = get_block_size_lg2( alloc_size );
 
-      if ( block_size_lg2 <= m_max_block_size_lg2 ) {
+      // Allocation will fit within a superblock
+      // that has block sizes ( 1 << block_size_lg2 )
 
-        // Allocation will fit within a superblock
-        // that has block sizes ( 1 << block_size_lg2 )
+      const uint32_t block_count_lg2 = m_sb_size_lg2 - block_size_lg2 ;
+      const uint32_t block_state     = block_count_lg2 << state_shift ;
+      const uint32_t block_count     = 1u << block_count_lg2 ;
 
-        const uint32_t block_count_lg2  = m_sb_size_lg2 - block_size_lg2 ;
-        const uint32_t block_state      = block_count_lg2 << state_shift ;
-        const uint32_t block_count      = 1u << block_count_lg2 ;
-        const uint32_t block_count_mask = block_count - 1 ;
+      // Superblock hints for this block size:
+      //   hint_sb_id_ptr[0] is the dynamically changing hint
+      //   hint_sb_id_ptr[1] is the static start point
 
-        // Superblock hints for this block size:
-        //   hint_sb_id_ptr[0] is the dynamically changing hint
-        //   hint_sb_id_ptr[1] is the static start point
+      volatile uint32_t * const hint_sb_id_ptr
+        = m_sb_state_array     /* memory pool state array */
+        + m_hint_offset        /* offset to hint portion of array */
+        + HINT_PER_BLOCK_SIZE  /* number of hints per block size */
+          * ( block_size_lg2 - m_min_block_size_lg2 ); /* block size id */
 
-        volatile uint32_t * const hint_sb_id_ptr
-          = m_sb_state_array     /* memory pool state array */
-          + m_hint_offset        /* offset to hint portion of array */
-          + HINT_PER_BLOCK_SIZE  /* number of hints per block size */
-            * ( block_size_lg2 - m_min_block_size_lg2 ); /* block size id */
+      const int32_t sb_id_begin = int32_t( hint_sb_id_ptr[1] );
 
-        const int32_t sb_id_begin = int32_t( hint_sb_id_ptr[1] );
+      // Fast query clock register 'tic' to pseudo-randomize
+      // the guess for which block within a superblock should
+      // be claimed.  If not available then a search occurs.
 
-        // Fast query clock register 'tic' to pseudo-randomize
-        // the guess for which block within a superblock should
-        // be claimed.  If not available then a search occurs.
-
-        const uint32_t block_id_hint = block_count_mask &
-          (uint32_t)( Kokkos::Impl::clock_tic()
+      const uint32_t block_id_hint =
+        (uint32_t)( Kokkos::Impl::clock_tic()
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
-          // Spread out potentially concurrent access
-          // by threads within a warp or thread block.
-          + ( threadIdx.x + blockDim.x * threadIdx.y )
+        // Spread out potentially concurrent access
+        // by threads within a warp or thread block.
+        + ( threadIdx.x + blockDim.x * threadIdx.y )
 #endif
-          );
+        );
 
-        int32_t sb_id = -1 ;
+      // expected state of superblock for allocation
+      uint32_t sb_state = block_state ;
 
-        volatile uint32_t * sb_state_array = 0 ;
+      int32_t sb_id = -1 ;
 
-        while ( attempt_limit ) {
+      volatile uint32_t * sb_state_array = 0 ;
 
-          int32_t hint_sb_id = -1 ;
+      while ( attempt_limit ) {
 
-          if ( sb_id < 0 ) {
+        int32_t hint_sb_id = -1 ;
 
-            sb_id = hint_sb_id = int32_t( *hint_sb_id_ptr );
+        if ( sb_id < 0 ) {
 
-            sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
+          // No superblock specified, try the hint for this block size
+
+          sb_id = hint_sb_id = int32_t( *hint_sb_id_ptr );
+
+          sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
+        }
+
+        // Require:
+        //   0 <= sb_id
+        //   sb_state_array == m_sb_state_array + m_sb_state_size * sb_id
+
+        if ( sb_state == ( state_header_mask & *sb_state_array ) ) {
+
+          // This superblock state is as expected, for the moment.
+          // Attempt to claim a bit.  The attempt updates the state
+          // so have already made sure the state header is as expected.
+
+          const uint32_t count_lg2 = sb_state >> state_shift ;
+          const uint32_t mask      = ( 1u << count_lg2 ) - 1 ;
+
+          const Kokkos::pair result =
+            CB::acquire_bounded_lg2( sb_state_array
+                                   , count_lg2
+                                   , block_id_hint & mask
+                                   , sb_state
+                                   );
+
+          // If result.first < 0 then failed to acquire
+          // due to either full or buffer was wrong state.
+          // Could be wrong state if a deallocation raced the
+          // superblock to empty before the acquire could succeed.
+
+          if ( 0 <= result.first ) { // acquired a bit
+
+            const uint32_t size_lg2 = m_sb_size_lg2 - count_lg2 ;
+
+            // Set the allocated block pointer
+
+            p = ((char*)( m_sb_state_array + m_data_offset ))
+              + ( uint64_t(sb_id) << m_sb_size_lg2 ) // superblock memory
+              + ( uint64_t(result.first) << size_lg2 ); // block memory
+
+#if 0
+  printf( "  MemoryPool(0x%lx) pointer(0x%lx) allocate(%lu) sb_id(%d) sb_state(0x%x) block_size(%d) block_capacity(%d) block_id(%d) block_claimed(%d)\n"
+        , (uintptr_t)m_sb_state_array
+        , (uintptr_t)p
+        , alloc_size
+        , sb_id
+        , sb_state 
+        , (1u << size_lg2)
+        , (1u << count_lg2)
+        , result.first 
+        , result.second );
+#endif
+
+            break ; // Success
           }
+        }
+        //------------------------------------------------------------------
+        //  Arrive here if failed to acquire a block.
+        //  Must find a new superblock.
 
-          // Require:
-          //   0 <= sb_id
-          //   sb_state_array == m_sb_state_array + m_sb_state_size * sb_id
+        //  Start searching at designated index for this block size.
+        //  Look for superblock that, in preferential order,
+        //  1) part-full superblock of this block size
+        //  2) empty superblock to claim for this block size
+        //  3) part-full superblock of the next larger block size
 
-          if ( block_state == ( state_header_mask & *sb_state_array ) ) {
+        sb_state = block_state ; // Expect to find the desired state
+        sb_id = -1 ;
 
-            // This superblock state is assigned to this block size.
-            // Try to claim a bit.
+        bool update_hint = false ;
+        int32_t sb_id_empty = -1 ;
+        int32_t sb_id_large = -1 ;
+        uint32_t sb_state_large = 0 ;
 
-            const Kokkos::pair result =
-              CB::acquire_bounded_lg2( sb_state_array
-                                     , block_count_lg2
-                                     , block_id_hint
-                                     , block_state
-                                     );
+        sb_state_array = m_sb_state_array + sb_id_begin * m_sb_state_size ;
 
-            // If result.first < 0 then failed to acquire
-            // due to either full or buffer was wrong state.
-            // Could be wrong state if a deallocation raced the
-            // superblock to empty before the acquire could succeed.
+        for ( int32_t i = 0 , id = sb_id_begin ; i < m_sb_count ; ++i ) {
 
-            if ( 0 <= result.first ) { // acquired a bit
+          //  Query state of the candidate superblock.
+          //  Note that the state may change at any moment
+          //  as concurrent allocations and deallocations occur.
+          
+          const uint32_t full_state = *sb_state_array ;
+          const uint32_t used       = full_state & state_used_mask ;
+          const uint32_t state      = full_state & state_header_mask ;
 
-              // Set the allocated block pointer
+          if ( state == block_state ) {
 
-              p = ((char*)( m_sb_state_array + m_data_offset ))
-                + ( uint32_t(sb_id) << m_sb_size_lg2 ) // superblock memory
-                + ( result.first    << block_size_lg2 ); // block memory
+            //  Superblock is assigned to this block size
 
-              break ; // Success
+            if ( used < block_count ) {
+
+              // There is room to allocate one block
+
+              sb_id = id ;
+
+              // Is there room to allocate more than one block?
+
+              update_hint = used + 1 < block_count ;
+
+              break ;
             }
-
-// printf("  acquire block_count_lg2(%d) block_state(0x%x) sb_id(%d) result(%d,%d)\n" , block_count_lg2 , block_state , sb_id , result.first , result.second );
-
           }
-          //------------------------------------------------------------------
-          //  Arrive here if failed to acquire a block.
-          //  Must find a new superblock.
+          else if ( 0 == used ) {
 
-          //  Start searching at designated index for this block size.
-          //  Look for a partially full superblock of this block size.
-          //  Look for an empty superblock just in case cannot find partfull.
+            // Superblock is empty
 
-          sb_id = -1 ;
-
-          int32_t sb_id_empty = -1 ;
-
-          sb_state_array = m_sb_state_array + sb_id_begin * m_sb_state_size ;
-
-          for ( int32_t i = 0 , id = sb_id_begin ; i < m_sb_count ; ++i ) {
-
-            //  Query state of the candidate superblock.
-            //  Note that the state may change at any moment
-            //  as concurrent allocations and deallocations occur.
-            
-            const uint32_t state = *sb_state_array ;
-            const uint32_t used  = state & state_used_mask ;
-
-            if ( block_state == ( state & state_header_mask ) ) {
-
-              //  Superblock is assigned to this block size
-
-              if ( used < block_count ) { 
-
-                // There is room to allocate one block
-
-                sb_id = id ;
-
-                if ( used + 1 < block_count ) {
-
-                  // There is room to allocate more than one block
-
-                  Kokkos::atomic_compare_exchange
-                    ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
-                }
-
-                break ;
-              }
-            }
-            else if ( ( used == 0 ) && ( sb_id_empty == -1 ) ) {
+            if ( -1 == sb_id_empty ) {
 
               // Superblock is not assigned to this block size
               // and is the first empty superblock encountered.
@@ -576,61 +692,81 @@ public:
 
               sb_id_empty = id ;
             }
-
-            if ( ++id < m_sb_count ) {
-              sb_state_array += m_sb_state_size ;
-            }
-            else {
-              id = 0 ;
-              sb_state_array = m_sb_state_array ;
-            }
+          }
+          else if ( ( -1 == sb_id_empty /* have not found an empty */ ) &&
+                    ( -1 == sb_id_large /* have not found a larger */ ) &&
+                    ( state < block_state /* a larger block */ ) &&
+                    // is not full:
+                    ( used < ( 1u << ( state >> state_shift ) ) ) ) {
+            //  First superblock encountered that is
+            //  larger than this block size and
+            //  has room for an allocation.
+            //  Save this id to use of partfull or empty superblock not found
+            sb_id_large    = id ;
+            sb_state_large = state ;
           }
 
-// printf("  search m_sb_count(%d) sb_id(%d) sb_id_empty(%d)\n" , m_sb_count , sb_id , sb_id_empty );
+          // Iterate around the superblock array:
 
-          if ( sb_id < 0 ) {
+          if ( ++id < m_sb_count ) {
+            sb_state_array += m_sb_state_size ;
+          }
+          else {
+            id = 0 ;
+            sb_state_array = m_sb_state_array ;
+          }
+        }
 
-            //  Did not find a partfull superblock for this block size.
+ // printf("  search m_sb_count(%d) sb_id(%d) sb_id_empty(%d) sb_id_large(%d)\n" , m_sb_count , sb_id , sb_id_empty , sb_id_large);
 
-            if ( 0 <= sb_id_empty ) {
+        if ( sb_id < 0 ) {
 
-              //  Found first empty superblock following designated superblock
-              //  Attempt to claim it for this block size.
-              //  If the claim fails assume that another thread claimed it
-              //  for this block size and try to use it anyway,
-              //  but do not update hint.
+          //  Did not find a partfull superblock for this block size.
 
-              sb_id = sb_id_empty ;
+          if ( 0 <= sb_id_empty ) {
 
-              sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
+            //  Found first empty superblock following designated superblock
+            //  Attempt to claim it for this block size.
+            //  If the claim fails assume that another thread claimed it
+            //  for this block size and try to use it anyway,
+            //  but do not update hint.
 
-              //  If successfully changed assignment of empty superblock 'sb_id'
-              //  to this block_size then update the hint.
+            sb_id = sb_id_empty ;
 
-              const uint32_t state_empty = state_header_mask & *sb_state_array ;
+            sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
 
-              if ( state_empty ==
-                     Kokkos::atomic_compare_exchange
-                       (sb_state_array,state_empty,block_state) ) {
+            //  If successfully changed assignment of empty superblock 'sb_id'
+            //  to this block_size then update the hint.
 
-                // If this thread claimed the block then update the hint
+            const uint32_t state_empty = state_header_mask & *sb_state_array ;
 
+            // If this thread claims the empty block then update the hint
+            update_hint =
+              state_empty ==
                 Kokkos::atomic_compare_exchange
-                  ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
-              }
-            }
-            else {
-              // Did not find a potentially usable superblock
-              --attempt_limit ;
-            }
+                  (sb_state_array,state_empty,block_state);
           }
-        } // end allocation attempt loop
+          else if ( 0 <= sb_id_large ) {
 
-        //--------------------------------------------------------------------
-      }
-      else {
-        Kokkos::abort("Kokkos MemoryPool allocation request exceeded specified maximum allocation size");
-      }
+            // Found a larger superblock with space available
+
+            sb_id    = sb_id_large ;
+            sb_state = sb_state_large ;
+
+            sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
+          }
+          else {
+            // Did not find a potentially usable superblock
+            --attempt_limit ;
+          }
+        }
+
+        if ( update_hint ) {
+          Kokkos::atomic_compare_exchange
+            ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
+        }
+      } // end allocation attempt loop
+      //--------------------------------------------------------------------
 
       return p ;
     }
@@ -646,6 +782,8 @@ public:
   KOKKOS_INLINE_FUNCTION
   void deallocate( void * p , size_t /* alloc_size */ ) const noexcept
     {
+      if ( 0 == p ) return ;
+
       // Determine which superblock and block
       const ptrdiff_t d =
         ((char*)p) - ((char*)( m_sb_state_array + m_data_offset ));
@@ -669,7 +807,7 @@ public:
         const uint32_t block_size_lg2 =
           m_sb_size_lg2 - ( block_state >> state_shift );
 
-        ok_block_aligned = 0 == ( d & ( ( 1 << block_size_lg2 ) - 1 ) );
+        ok_block_aligned = 0 == ( d & ( ( 1UL << block_size_lg2 ) - 1 ) );
 
         if ( ok_block_aligned ) {
 
@@ -677,31 +815,70 @@ public:
           // mask into superblock and then shift down for block index
 
           const uint32_t bit =
-            ( d & ( ptrdiff_t( 1 << m_sb_size_lg2 ) - 1 ) ) >> block_size_lg2 ;
+            ( d & ( ptrdiff_t( 1LU << m_sb_size_lg2 ) - 1 ) ) >> block_size_lg2 ;
 
           const int result =
             CB::release( sb_state_array , bit , block_state );
 
           ok_dealloc_once = 0 <= result ;
 
-// printf("  deallocate from sb_id(%d) result(%d) bit(%d) state(0x%x)\n"
-//       , sb_id
-//       , result
-//       , uint32_t(d >> block_size_lg2)
-//       , *sb_state_array );
-
+#if 0
+  printf( "  MemoryPool(0x%lx) pointer(0x%lx) deallocate sb_id(%d) block_size(%d) block_capacity(%d) block_id(%d) block_claimed(%d)\n"
+        , (uintptr_t)m_sb_state_array
+        , (uintptr_t)p
+        , sb_id
+        , (1u << block_size_lg2)
+        , (1u << (m_sb_size_lg2 - block_size_lg2))
+        , bit
+        , result );
+#endif
         }
       }
 
       if ( ! ok_contains || ! ok_block_aligned || ! ok_dealloc_once ) {
 #if 0
-        printf("Kokkos MemoryPool deallocate(0x%lx) contains(%d) block_aligned(%d) dealloc_once(%d)\n",(uintptr_t)p,ok_contains,ok_block_aligned,ok_dealloc_once);
+  printf( "  MemoryPool(0x%lx) pointer(0x%lx) deallocate ok_contains(%d) ok_block_aligned(%d) ok_dealloc_once(%d)\n"
+        , (uintptr_t)m_sb_state_array
+        , (uintptr_t)p
+        , int(ok_contains)
+        , int(ok_block_aligned)
+        , int(ok_dealloc_once) );
 #endif
         Kokkos::abort("Kokkos MemoryPool::deallocate given erroneous pointer");
       }
     }
   // end deallocate
   //--------------------------------------------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  int number_of_superblocks() const noexcept { return m_sb_count ; }
+
+  KOKKOS_INLINE_FUNCTION
+  void superblock_state( int sb_id
+                       , int & block_size
+                       , int & block_count_capacity
+                       , int & block_count_used ) const noexcept
+    {
+      block_size           = 0 ;
+      block_count_capacity = 0 ;
+      block_count_used     = 0 ;
+
+      if ( Kokkos::Impl::MemorySpaceAccess
+             < Kokkos::Impl::ActiveExecutionMemorySpace
+             , base_memory_space >::accessible ) {
+       // Can access the state array
+       
+        const uint32_t state =
+          ((uint32_t volatile *)m_sb_state_array)[sb_id*m_sb_state_size];
+
+        const uint32_t block_count_lg2 = state >> state_shift ;
+        const uint32_t block_used      = state & state_used_mask ;
+
+        block_size           = 1LU << ( m_sb_size_lg2 - block_count_lg2 );
+        block_count_capacity = 1LU << block_count_lg2 ;
+        block_count_used     = block_used ;
+      }
+    }
 };
 
 } // namespace Kokkos 
diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
index 94b58b8aff..36170e4a8e 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
@@ -72,11 +72,11 @@ struct MemoryTraits {
   //! Tag this class as a kokkos memory traits:
   typedef MemoryTraits memory_traits ;
 
-  enum { Unmanaged    = T & unsigned(Kokkos::Unmanaged) };
-  enum { RandomAccess = T & unsigned(Kokkos::RandomAccess) };
-  enum { Atomic       = T & unsigned(Kokkos::Atomic) };
-  enum { Restrict     = T & unsigned(Kokkos::Restrict) };
-  enum { Aligned      = T & unsigned(Kokkos::Aligned) };
+  enum : bool { Unmanaged    = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) };
+  enum : bool { RandomAccess = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) };
+  enum : bool { Atomic       = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) };
+  enum : bool { Restrict     = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) };
+  enum : bool { Aligned      = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) };
 
 };
 
@@ -97,22 +97,22 @@ typedef Kokkos::MemoryTraits< Kokkos::Unmanaged | Kokkos::RandomAccess > MemoryR
 namespace Kokkos {
 namespace Impl {
 
+static_assert(
+  ( 0 < int(KOKKOS_MEMORY_ALIGNMENT) ) &&
+  ( 0 == ( int(KOKKOS_MEMORY_ALIGNMENT) & (int(KOKKOS_MEMORY_ALIGNMENT)-1))) ,
+  "KOKKOS_MEMORY_ALIGNMENT must be a power of two" );
+
 /** \brief Memory alignment settings
  *
  *  Sets global value for memory alignment.  Must be a power of two!
  *  Enable compatibility of views from different devices with static stride.
  *  Use compiler flag to enable overwrites.
  */
-enum { MEMORY_ALIGNMENT =
-#if defined( KOKKOS_MEMORY_ALIGNMENT )
-    ( 1 << Kokkos::Impl::integral_power_of_two( KOKKOS_MEMORY_ALIGNMENT ) )
-#else
-    ( 1 << Kokkos::Impl::integral_power_of_two( 128 ) )
-#endif
-  , MEMORY_ALIGNMENT_THRESHOLD = 4 
+enum : unsigned
+  { MEMORY_ALIGNMENT           = KOKKOS_MEMORY_ALIGNMENT
+  , MEMORY_ALIGNMENT_THRESHOLD = KOKKOS_MEMORY_ALIGNMENT_THRESHOLD
   };
 
-
 } //namespace Impl
 } // namespace Kokkos
 
diff --git a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
index 339571941d..7264ba7f38 100644
--- a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
+++ b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
@@ -192,7 +192,7 @@ template<>
 struct reduction_identity {
   KOKKOS_FORCEINLINE_FUNCTION constexpr static float sum()  {return static_cast(0.0f);}
   KOKKOS_FORCEINLINE_FUNCTION constexpr static float prod() {return static_cast(1.0f);}
-  KOKKOS_FORCEINLINE_FUNCTION constexpr static float max()  {return FLT_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static float max()  {return -FLT_MAX;}
   KOKKOS_FORCEINLINE_FUNCTION constexpr static float min()  {return FLT_MAX;}
 };
 
@@ -200,17 +200,19 @@ template<>
 struct reduction_identity {
   KOKKOS_FORCEINLINE_FUNCTION constexpr static double sum()  {return static_cast(0.0);}
   KOKKOS_FORCEINLINE_FUNCTION constexpr static double prod() {return static_cast(1.0);}
-  KOKKOS_FORCEINLINE_FUNCTION constexpr static double max()  {return DBL_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static double max()  {return -DBL_MAX;}
   KOKKOS_FORCEINLINE_FUNCTION constexpr static double min()  {return DBL_MAX;}
 };
 
+#if !defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
 template<>
 struct reduction_identity {
   KOKKOS_FORCEINLINE_FUNCTION constexpr static long double sum()  {return static_cast(0.0);}
   KOKKOS_FORCEINLINE_FUNCTION constexpr static long double prod() {return static_cast(1.0);}
-  KOKKOS_FORCEINLINE_FUNCTION constexpr static long double max()  {return LDBL_MIN;}
+  KOKKOS_FORCEINLINE_FUNCTION constexpr static long double max()  {return -LDBL_MAX;}
   KOKKOS_FORCEINLINE_FUNCTION constexpr static long double min()  {return LDBL_MAX;}
 };
+#endif
 
 }
 
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
index 3e11621ce6..d5de01cf2f 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -47,10 +47,6 @@
 #include 
 #if defined( KOKKOS_ENABLE_OPENMP)
 
-#if !defined(_OPENMP)
-#error "You enabled Kokkos OpenMP support without enabling OpenMP in the compiler!"
-#endif
-
 #include 
 
 #include 
@@ -67,95 +63,144 @@
 #include 
 #include 
 
+#include 
+
 /*--------------------------------------------------------------------------*/
 
 namespace Kokkos {
 
+namespace Impl {
+class OpenMPExec;
+}
+
 /// \class OpenMP
 /// \brief Kokkos device for multicore processors in the host memory space.
 class OpenMP {
 public:
-  //------------------------------------
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-
   //! Tag this class as a kokkos execution space
   using execution_space = OpenMP;
+
+  using memory_space =
   #ifdef KOKKOS_ENABLE_HBWSPACE
-  using memory_space = Experimental::HBWSpace;
+    Experimental::HBWSpace;
   #else
-  using memory_space = HostSpace;
+    HostSpace;
   #endif
+
   //! This execution space preferred device_type
-  using device_type = Kokkos::Device;
-
-  using array_layout = LayoutRight;
-  using size_type = memory_space::size_type;
-
+  using device_type          = Kokkos::Device< execution_space, memory_space >;
+  using array_layout         = LayoutRight;
+  using size_type            = memory_space::size_type;
   using scratch_memory_space = ScratchMemorySpace< OpenMP >;
 
-  //@}
-  //------------------------------------
-  //! \name Functions that all Kokkos execution spaces must implement.
-  //@{
+  /// \brief Get a handle to the default execution space instance
+  inline
+  OpenMP() noexcept;
 
-  inline static bool in_parallel();
+  // Using omp_get_max_threads(); is problematic
+  // On Intel (essentially an initial call to the OpenMP runtime
+  // without a parallel region before will set a process mask for a single core
+  // The runtime will than bind threads for a parallel region to other cores on the
+  // entering the first parallel region and make the process mask the aggregate of
+  // the thread masks. The intend seems to be to make serial code run fast, if you
+  // compile with OpenMP enabled but don't actually use parallel regions or so
+  // static int omp_max_threads = omp_get_max_threads();
+  static int get_current_max_threads() noexcept;
 
-  /** \brief  Set the device in a "sleep" state. A noop for OpenMP.  */
-  static bool sleep();
+  /// \brief Initialize the default execution space
+  ///
+  /// if ( thread_count == -1 )
+  ///   then use the number of threads that openmp defaults to
+  /// if ( thread_count == 0 && Kokkos::hwlow_available() )
+  ///   then use hwloc to choose the number of threads and change
+  ///   the default number of threads
+  /// if ( thread_count > 0 )
+  ///   then force openmp to use the given number of threads and change
+  ///   the default number of threads
+  static void initialize( int thread_count = -1 );
 
-  /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */
-  static bool wake();
-
-  /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
-  static void fence() {}
-
-  /// \brief Print configuration information to the given output stream.
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  /// \brief Free any resources being consumed by the device.
+  /// \brief Free any resources being consumed by the default execution space
   static void finalize();
 
-  /** \brief  Initialize the device.
-   *
-   *  1) If the hardware locality library is enabled and OpenMP has not
-   *     already bound threads then bind OpenMP threads to maximize
-   *     core utilization and group for memory hierarchy locality.
-   *
-   *  2) Allocate a HostThread for each OpenMP thread to hold its
-   *     topology and fan in/out data.
-   */
-  static void initialize( unsigned thread_count = 0 ,
-                          unsigned use_numa_count = 0 ,
-                          unsigned use_cores_per_numa = 0 );
+  /// \brief is the default execution space initialized for current 'master' thread
+  static bool is_initialized() noexcept;
 
-  static int is_initialized();
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool verbose = false );
 
-  /** \brief  Return the maximum amount of concurrency.  */
-  static int concurrency();
+  /// \brief is the instance running a parallel algorithm
+  inline
+  static bool in_parallel( OpenMP const& = OpenMP() ) noexcept;
 
-  //@}
-  //------------------------------------
-  /** \brief  This execution space has a topological thread pool which can be queried.
-   *
-   *  All threads within a pool have a common memory space for which they are cache coherent.
-   *    depth = 0  gives the number of threads in the whole pool.
-   *    depth = 1  gives the number of threads in a NUMA region, typically sharing L3 cache.
-   *    depth = 2  gives the number of threads at the finest granularity, typically sharing L1 cache.
-   */
-  inline static int thread_pool_size( int depth = 0 );
+  /// \brief Wait until all dispatched functors complete on the given instance
+  ///
+  ///  This is a no-op on OpenMP
+  inline
+  static void fence( OpenMP const& = OpenMP() ) noexcept;
+
+  /// \brief Does the given instance return immediately after launching
+  /// a parallel algorithm
+  ///
+  /// This always returns false on OpenMP
+  inline
+  static bool is_asynchronous( OpenMP const& = OpenMP() ) noexcept;
+
+
+  /// \brief Partition the default instance into new instances without creating
+  ///  new masters
+  ///
+  /// This is a no-op on OpenMP since the default instance cannot be partitioned
+  /// without promoting other threads to 'master'
+  static std::vector partition(...);
+
+  /// Non-default instances should be ref-counted so that when the last
+  /// is destroyed the instance resources are released
+  ///
+  /// This is a no-op on OpenMP since a non default instance cannot be created
+  static OpenMP create_instance(...);
+
+  /// \brief Partition the default instance and call 'f' on each new 'master' thread
+  ///
+  /// Func is a functor with the following signiture
+  ///   void( int partition_id, int num_partitions )
+  template 
+  static void partition_master( F const& f
+                              , int requested_num_partitions = 0
+                              , int requested_partition_size = 0
+                              );
+
+  inline
+  static int thread_pool_size() noexcept;
 
   /** \brief  The rank of the executing thread in this thread pool */
-  KOKKOS_INLINE_FUNCTION static int thread_pool_rank();
+  KOKKOS_INLINE_FUNCTION
+  static int thread_pool_rank() noexcept;
 
-  //------------------------------------
+#if !defined( KOKKOS_DISABLE_DEPRECATED )
+  /// \brief Initialize the default execution space
+  static void initialize( int thread_count,
+                          int use_numa_count,
+                          int use_cores_per_numa = 0);
 
-  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+  inline
+  static int thread_pool_size( int depth );
 
-  KOKKOS_INLINE_FUNCTION static
-  unsigned hardware_thread_id() { return thread_pool_rank(); }
+  static void sleep() {};
+  static void wake() {};
 
-  static const char* name();
+  // use UniqueToken
+  static int concurrency();
+
+  // use UniqueToken
+  inline
+  static int max_hardware_threads() noexcept;
+
+  // use UniqueToken
+  KOKKOS_INLINE_FUNCTION
+  static int hardware_thread_id() noexcept;
+#endif
+
+  static constexpr const char* name() noexcept { return "OpenMP"; }
 };
 
 } // namespace Kokkos
@@ -195,6 +240,7 @@ struct VerifyExecutionCanAccessMemorySpace
 /*--------------------------------------------------------------------------*/
 
 #include 
+#include 
 #include 
 #include 
 
diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp
index 067767f2f8..b6b1596883 100644
--- a/lib/kokkos/core/src/Kokkos_Pair.hpp
+++ b/lib/kokkos/core/src/Kokkos_Pair.hpp
@@ -78,7 +78,7 @@ struct pair
   /// This calls the default constructors of T1 and T2.  It won't
   /// compile if those default constructors are not defined and
   /// public.
-  KOKKOS_FORCEINLINE_FUNCTION constexpr
+  KOKKOS_FUNCTION_DEFAULTED constexpr
   pair() = default ;
 
   /// \brief Constructor that takes both elements of the pair.
@@ -458,7 +458,7 @@ struct pair
   first_type  first;
   enum { second = 0 };
 
-  KOKKOS_FORCEINLINE_FUNCTION constexpr
+  KOKKOS_FUNCTION_DEFAULTED constexpr
   pair() = default ;
 
   KOKKOS_FORCEINLINE_FUNCTION constexpr
diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp
index e412e608b2..0ceae866c4 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp
@@ -177,22 +177,23 @@ void parallel_for( const ExecPolicy  & policy
                  )
 {
 #if defined(KOKKOS_ENABLE_PROFILING)
-    uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-     	Kokkos::Profiling::beginParallelFor("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  uint64_t kpID = 0;
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelFor(name.get(), 0, &kpID);
+  }
 #endif
 
-    Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+    Kokkos::Impl::shared_allocation_tracking_disable();
     Impl::ParallelFor< FunctorType , ExecPolicy > closure( functor , policy );
-    Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+    Kokkos::Impl::shared_allocation_tracking_enable();
 
    closure.execute();
 
 #if defined(KOKKOS_ENABLE_PROFILING)
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-        Kokkos::Profiling::endParallelFor(kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelFor(kpID);
+  }
 #endif
 }
 
@@ -210,14 +211,15 @@ void parallel_for( const size_t        work_count
 
 #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-  	Kokkos::Profiling::beginParallelFor("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelFor(name.get(), 0, &kpID);
+  }
 #endif
 
-  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+  Kokkos::Impl::shared_allocation_tracking_disable();
   Impl::ParallelFor< FunctorType , policy > closure( functor , policy(0,work_count) );
-  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+  Kokkos::Impl::shared_allocation_tracking_enable();
 
   closure.execute();
 
@@ -239,7 +241,7 @@ void parallel_for( const std::string & str
   std::cout << "KOKKOS_DEBUG Start parallel_for kernel: " << str << std::endl;
   #endif
 
-  parallel_for(policy,functor,str);
+  ::Kokkos::parallel_for(policy,functor,str);
 
   #if KOKKOS_ENABLE_DEBUG_PRINT_KERNEL_NAMES
   Kokkos::fence();
@@ -420,21 +422,22 @@ void parallel_scan( const ExecutionPolicy & policy
 {
 #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::beginParallelScan("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID);
+  }
 #endif
 
-  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+  Kokkos::Impl::shared_allocation_tracking_disable();
   Impl::ParallelScan< FunctorType , ExecutionPolicy > closure( functor , policy );
-  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+  Kokkos::Impl::shared_allocation_tracking_enable();
 
   closure.execute();
 
 #if defined(KOKKOS_ENABLE_PROFILING)
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::endParallelScan(kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelScan(kpID);
+  }
 #endif
 
 }
@@ -453,21 +456,22 @@ void parallel_scan( const size_t        work_count
 
 #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::beginParallelScan("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID);
+  }
 #endif
 
-  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+  Kokkos::Impl::shared_allocation_tracking_disable();
   Impl::ParallelScan< FunctorType , policy > closure( functor , policy(0,work_count) );
-  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+  Kokkos::Impl::shared_allocation_tracking_enable();
 
   closure.execute();
 
 #if defined(KOKKOS_ENABLE_PROFILING)
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::endParallelScan(kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelScan(kpID);
+  }
 #endif
 
 }
@@ -483,7 +487,7 @@ void parallel_scan( const std::string& str
   std::cout << "KOKKOS_DEBUG Start parallel_scan kernel: " << str << std::endl;
   #endif
 
-  parallel_scan(policy,functor,str);
+  ::Kokkos::parallel_scan(policy,functor,str);
 
   #if KOKKOS_ENABLE_DEBUG_PRINT_KERNEL_NAMES
   Kokkos::fence();
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index 8ea5183e35..c392fc5b9a 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -872,13 +872,14 @@ namespace Impl {
         const FunctorType& functor,
         ReturnType& return_value) {
           #if defined(KOKKOS_ENABLE_PROFILING)
-            uint64_t kpID = 0;
-            if(Kokkos::Profiling::profileLibraryLoaded()) {
-              Kokkos::Profiling::beginParallelReduce("" == label ? typeid(FunctorType).name() : label, 0, &kpID);
-            }
+          uint64_t kpID = 0;
+          if(Kokkos::Profiling::profileLibraryLoaded()) {
+            Kokkos::Impl::ParallelConstructName name(label);
+            Kokkos::Profiling::beginParallelReduce(name.get(), 0, &kpID);
+          }
           #endif
 
-          Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+          Kokkos::Impl::shared_allocation_tracking_disable();
           #ifdef KOKKOS_IMPL_NEED_FUNCTOR_WRAPPER
           Impl::ParallelReduce
              closure(functor_adaptor::functor(functor),
@@ -890,13 +891,13 @@ namespace Impl {
                      policy,
                      return_value_adapter::return_value(return_value,functor));
           #endif
-          Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+          Kokkos::Impl::shared_allocation_tracking_enable();
           closure.execute();
 
           #if defined(KOKKOS_ENABLE_PROFILING)
-            if(Kokkos::Profiling::profileLibraryLoaded()) {
-              Kokkos::Profiling::endParallelReduce(kpID);
-            }
+          if(Kokkos::Profiling::profileLibraryLoaded()) {
+            Kokkos::Profiling::endParallelReduce(kpID);
+          }
           #endif
         }
 
@@ -1015,7 +1016,7 @@ parallel_reduce( std::string const  & arg_label
 
   //------------------------------
 
-  #if (KOKKOS_ENABLE_PROFILING)
+  #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
   if(Kokkos::Profiling::profileLibraryLoaded()) {
     Kokkos::Profiling::beginParallelReduce(arg_label, 0, &kpID);
@@ -1041,7 +1042,7 @@ parallel_reduce( std::string const  & arg_label
 
   //------------------------------
 
-  #if (KOKKOS_ENABLE_PROFILING)
+  #if defined(KOKKOS_ENABLE_PROFILING)
   if(Kokkos::Profiling::profileLibraryLoaded()) {
     Kokkos::Profiling::endParallelReduce(kpID);
   }
diff --git a/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp b/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp
new file mode 100644
index 0000000000..b5e58507d6
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Profiling_ProfileSection.hpp
@@ -0,0 +1,111 @@
+/*
+ //@HEADER
+ // ************************************************************************
+ //
+ //                        Kokkos v. 2.0
+ //              Copyright (2014) Sandia Corporation
+ //
+ // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+ // the U.S. Government retains certain rights in this software.
+ //
+ // Redistribution and use in source and binary forms, with or without
+ // modification, are permitted provided that the following conditions are
+ // met:
+ //
+ // 1. Redistributions of source code must retain the above copyright
+ // notice, this list of conditions and the following disclaimer.
+ //
+ // 2. Redistributions in binary form must reproduce the above copyright
+ // notice, this list of conditions and the following disclaimer in the
+ // documentation and/or other materials provided with the distribution.
+ //
+ // 3. Neither the name of the Corporation nor the names of the
+ // contributors may be used to endorse or promote products derived from
+ // this software without specific prior written permission.
+ //
+ // THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+ // EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+ // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+ // PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+ // CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+ // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+ // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+ // PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+ // LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+ // NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ //
+ // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+ //
+ // ************************************************************************
+ //@HEADER
+ */
+
+#ifndef KOKKOSP_PROFILE_SECTION_HPP
+#define KOKKOSP_PROFILE_SECTION_HPP
+
+#include 
+#include 
+
+#include 
+
+namespace Kokkos {
+namespace Profiling {
+
+class ProfilingSection {
+
+public:
+	ProfilingSection(const std::string& sectionName) :
+		secName(sectionName) {
+
+		#if defined( KOKKOS_ENABLE_PROFILING )
+			if(Kokkos::Profiling::profileLibraryLoaded()) {
+				Kokkos::Profiling::createProfileSection(secName, &secID);
+			}
+		#else
+			secID = 0;
+		#endif
+	}
+	
+	void start() {
+		#if defined( KOKKOS_ENABLE_PROFILING )
+			if(Kokkos::Profiling::profileLibraryLoaded()) {
+				Kokkos::Profiling::startSection(secID);
+			}
+		#endif
+	}
+	
+	void stop() {
+		#if defined( KOKKOS_ENABLE_PROFILING )
+			if(Kokkos::Profiling::profileLibraryLoaded()) {
+				Kokkos::Profiling::stopSection(secID);
+			}
+		#endif
+	}
+	
+	~ProfilingSection() {
+		#if defined( KOKKOS_ENABLE_PROFILING )
+			if(Kokkos::Profiling::profileLibraryLoaded()) {
+				Kokkos::Profiling::destroyProfileSection(secID);
+			}
+		#endif
+	}
+	
+	std::string getName() {
+		return secName;
+	}
+	
+	uint32_t getSectionID() {
+		return secID;
+	}
+	
+protected:
+	const std::string secName;
+	uint32_t secID;
+
+};
+
+}
+}
+
+#endif
\ No newline at end of file
diff --git a/lib/kokkos/core/src/Kokkos_ROCm.hpp b/lib/kokkos/core/src/Kokkos_ROCm.hpp
new file mode 100644
index 0000000000..6effbb6090
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_ROCm.hpp
@@ -0,0 +1,238 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_ROCM_HPP
+#define KOKKOS_ROCM_HPP
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM )
+#include 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+/*--------------------------------------------------------------------------*/
+
+#include 
+#include 
+#include 
+
+#if defined( __HCC_ACCELERATOR__ )
+
+using namespace ::Concurrency::precise_math ;
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+class ROCmExec ;
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+/// \class ROCm
+/// \brief Kokkos device for multicore processors in the host memory space.
+class ROCm {
+public:
+  //------------------------------------
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+
+  //! Tag this class as a kokkos execution space
+  typedef ROCm                  execution_space ;
+  typedef ROCmSpace             memory_space ;
+  typedef Kokkos::Device device_type;
+
+  typedef LayoutLeft            array_layout ;
+  typedef HostSpace::size_type  size_type ;
+
+  typedef ScratchMemorySpace< ROCm > scratch_memory_space ;
+
+  ~ROCm() {}
+  ROCm();
+//  explicit ROCm( const int instance_id );
+
+  ROCm( ROCm && ) = default ;
+  ROCm( const ROCm & ) = default ;
+  ROCm & operator = ( ROCm && ) = default ;
+  ROCm & operator = ( const ROCm & ) = default ;
+
+
+  //@}
+  //------------------------------------
+  //! \name Functions that all Kokkos devices must implement.
+  //@{
+
+  KOKKOS_INLINE_FUNCTION static int in_parallel() {
+#if defined( __HCC_ACCELERATOR__ )
+    return true;
+#else
+    return false;
+#endif
+  }
+
+  /** \brief  Set the device in a "sleep" state. */
+  static bool sleep() ;
+
+  /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */
+  static bool wake() ;
+
+  /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
+  static void fence() ;
+
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  /// \brief Free any resources being consumed by the device.
+  static void finalize() ;
+
+  /** \brief  Initialize the device.
+   *
+   */
+  struct SelectDevice {
+    int rocm_device_id ;
+    SelectDevice() : rocm_device_id(1) {}
+    explicit SelectDevice( int id ) : rocm_device_id( id+1 ) {}
+  };
+
+  int          rocm_device() const { return m_device ; }
+  bool         isAPU();
+  bool         isAPU(int device);
+
+  static void initialize( const SelectDevice = SelectDevice());
+
+  static int is_initialized();
+
+//  static size_type device_arch();
+
+//  static size_type detect_device_count();
+
+
+  static int concurrency() ;
+  static const char* name();
+private:
+  int          m_device ;
+
+};
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct MemorySpaceAccess
+  < Kokkos::Experimental::ROCmSpace
+  , Kokkos::Experimental::ROCm::scratch_memory_space
+  >
+{
+  enum { assignable = false };
+  enum { accessible = true };
+  enum { deepcopy   = false };
+};
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::Experimental::ROCm::memory_space
+  , Kokkos::Experimental::ROCm::scratch_memory_space
+  >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::HostSpace
+  , Kokkos::Experimental::ROCm::scratch_memory_space
+  >
+{
+  enum { value = false };
+  inline static void verify( void ) { Kokkos::Experimental::ROCmSpace::access_error(); }
+  inline static void verify( const void * p ) { Kokkos::Experimental::ROCmSpace::access_error(p); }
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+
+
+#define threadIdx_x (hc_get_workitem_id(0))
+#define threadIdx_y (hc_get_workitem_id(1))
+#define threadIdx_z (hc_get_workitem_id(2))
+
+#define blockIdx_x  (hc_get_group_id(0))
+#define blockIdx_y  (hc_get_group_id(1))
+#define blockIdx_z  (hc_get_group_id(2))
+
+#define blockDim_x  (hc_get_group_size(0))
+#define blockDim_y  (hc_get_group_size(1))
+#define blockDim_z  (hc_get_group_size(2))
+
+#define gridDim_x   (hc_get_num_groups(0))
+#define gridDim_y   (hc_get_num_groups(1))
+#define gridDim_z   (hc_get_num_groups(2))
+
+
+#include 
+#include 
+
+#endif
+#endif
+
+
diff --git a/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp
new file mode 100644
index 0000000000..dce6a3cb3f
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp
@@ -0,0 +1,622 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_ROCMSPACE_HPP
+#define KOKKOS_ROCMSPACE_HPP
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM )
+
+#include 
+#include 
+#include 
+
+#include 
+
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+/** \brief  ROCm on-device memory management */
+
+class ROCmSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef ROCmSpace             memory_space ;
+  typedef Kokkos::Experimental::ROCm          execution_space ;
+  typedef Kokkos::Device device_type;
+
+  typedef unsigned int          size_type ;
+
+  /*--------------------------------*/
+
+  ROCmSpace();
+  ROCmSpace( ROCmSpace && rhs ) = default ;
+  ROCmSpace( const ROCmSpace & rhs ) = default ;
+  ROCmSpace & operator = ( ROCmSpace && rhs ) = default ;
+  ROCmSpace & operator = ( const ROCmSpace & rhs ) = default ;
+  ~ROCmSpace() = default ;
+
+  /**\brief  Allocate untracked memory in the rocm space */
+  void * allocate( const size_t arg_alloc_size ) const ;
+
+  /**\brief  Deallocate untracked memory in the rocm space */
+  void deallocate( void * const arg_alloc_ptr
+                 , const size_t arg_alloc_size ) const ;
+
+  /**\brief Return Name of the MemorySpace */
+  static constexpr const char* name() { return m_name; };
+
+  /*--------------------------------*/
+  /** \brief  Error reporting for HostSpace attempt to access ROCmSpace */
+  static void access_error();
+  static void access_error( const void * const );
+
+private:
+
+  int  m_device ; ///< Which ROCm device
+
+  static constexpr const char* m_name = "ROCm";
+  friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > ;
+};
+
+} // namespace Experimental
+
+namespace Impl {
+
+void * rocm_device_allocate(int);
+void * rocm_hostpinned_allocate(int);
+void rocm_device_free(void * );
+
+/// \brief Initialize lock array for arbitrary size atomics.
+///
+/// Arbitrary atomics are implemented using a hash table of locks
+/// where the hash value is derived from the address of the
+/// object for which an atomic operation is performed.
+/// This function initializes the locks to zero (unset).
+void init_lock_arrays_rocm_space();
+
+/// \brief Retrieve the pointer to the lock array for arbitrary size atomics.
+///
+/// Arbitrary atomics are implemented using a hash table of locks
+/// where the hash value is derived from the address of the
+/// object for which an atomic operation is performed.
+/// This function retrieves the lock array pointer.
+/// If the array is not yet allocated it will do so.
+int* atomic_lock_array_rocm_space_ptr(bool deallocate = false);
+
+/// \brief Retrieve the pointer to the scratch array for team and thread private global memory.
+///
+/// Team and Thread private scratch allocations in
+/// global memory are aquired via locks.
+/// This function retrieves the lock array pointer.
+/// If the array is not yet allocated it will do so.
+int* scratch_lock_array_rocm_space_ptr(bool deallocate = false);
+
+/// \brief Retrieve the pointer to the scratch array for unique identifiers.
+///
+/// Unique identifiers in the range 0-ROCm::concurrency
+/// are provided via locks.
+/// This function retrieves the lock array pointer.
+/// If the array is not yet allocated it will do so.
+int* threadid_lock_array_rocm_space_ptr(bool deallocate = false);
+}
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+
+namespace Kokkos {
+namespace Experimental {
+/** \brief  Host memory that is accessible to ROCm execution space
+ *          through ROCm's host-pinned memory allocation.
+ */
+class ROCmHostPinnedSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  /** \brief  Memory is in HostSpace so use the HostSpace::execution_space */
+  typedef HostSpace::execution_space  execution_space ;
+  typedef ROCmHostPinnedSpace         memory_space ;
+  typedef Kokkos::Device device_type;
+  typedef unsigned int                size_type ;
+
+  /*--------------------------------*/
+
+  ROCmHostPinnedSpace();
+  ROCmHostPinnedSpace( ROCmHostPinnedSpace && rhs ) = default ;
+  ROCmHostPinnedSpace( const ROCmHostPinnedSpace & rhs ) = default ;
+  ROCmHostPinnedSpace & operator = ( ROCmHostPinnedSpace && rhs ) = default ;
+  ROCmHostPinnedSpace & operator = ( const ROCmHostPinnedSpace & rhs ) = default ;
+  ~ROCmHostPinnedSpace() = default ;
+
+  /**\brief  Allocate untracked memory in the space */
+  void * allocate( const size_t arg_alloc_size ) const ;
+
+  /**\brief  Deallocate untracked memory in the space */
+  void deallocate( void * const arg_alloc_ptr
+                 , const size_t arg_alloc_size ) const ;
+
+  /**\brief Return Name of the MemorySpace */
+  static constexpr const char* name() { return m_name; };
+
+private:
+
+  static constexpr const char* m_name = "ROCmHostPinned";
+
+  /*--------------------------------*/
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+static_assert( Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace >::assignable , "" );
+
+//----------------------------------------
+
+template<>
+struct MemorySpaceAccess< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace > {
+  enum { assignable = false };
+  enum { accessible = false };
+  enum { deepcopy   = true };
+};
+
+template<>
+struct MemorySpaceAccess< Kokkos::HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace > {
+  // HostSpace::execution_space == ROCmHostPinnedSpace::execution_space
+  enum { assignable = true };
+  enum { accessible = true };
+  enum { deepcopy   = true };
+};
+
+//----------------------------------------
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::HostSpace > {
+  enum { assignable = false };
+  enum { accessible = false };
+  enum { deepcopy   = true };
+};
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace > {
+  // ROCmSpace::execution_space != ROCmHostPinnedSpace::execution_space
+  enum { assignable = false };
+  enum { accessible = true }; // ROCmSpace::execution_space
+  enum { deepcopy   = true };
+};
+
+
+//----------------------------------------
+// ROCmHostPinnedSpace::execution_space == HostSpace::execution_space
+// ROCmHostPinnedSpace accessible to both ROCm and Host
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::HostSpace > {
+  enum { assignable = false }; // Cannot access from ROCm
+  enum { accessible = true };  // ROCmHostPinnedSpace::execution_space
+  enum { deepcopy   = true };
+};
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmSpace > {
+  enum { assignable = false }; // Cannot access from Host
+  enum { accessible = false };
+  enum { deepcopy   = true };
+};
+
+};
+//----------------------------------------
+
+} // namespace Kokkos::Impl
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+hc::completion_future DeepCopyAsyncROCm( void * dst , const void * src , size_t n);
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm>
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+    fut.wait();
+//    DeepCopy (dst,src,n);
+  }
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm>( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+
+template
+struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm>
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template
+struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace>
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+    fut.wait();
+//    DeepCopyROCm (dst,src,n);
+  }
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+    fut.wait();
+//    DeepCopyROCm (dst,src,n);
+  }
+};
+
+
+
+template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+//    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+//    fut.wait();
+//    DeepCopyAsyncROCm (dst,src,n);
+    DeepCopy (dst,src,n);
+  }
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , Kokkos::Experimental::ROCm>( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+
+template
+struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** Running in ROCmSpace attempting to access HostSpace: error */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::ROCmSpace , Kokkos::HostSpace >
+{
+  enum { value = false };
+  KOKKOS_INLINE_FUNCTION static void verify( void )
+    { Kokkos::abort("ROCm code attempted to access HostSpace memory"); }
+
+  KOKKOS_INLINE_FUNCTION static void verify( const void * )
+    { Kokkos::abort("ROCm code attempted to access HostSpace memory"); }
+};
+
+/** Running in ROCmSpace accessing ROCmHostPinnedSpace: ok */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+/** Running in ROCmSpace attempting to access an unknown space: error */
+template< class OtherSpace >
+struct VerifyExecutionCanAccessMemorySpace<
+  typename enable_if< ! is_same::value , Kokkos::Experimental::ROCmSpace >::type ,
+  OtherSpace >
+{
+  enum { value = false };
+  KOKKOS_INLINE_FUNCTION static void verify( void )
+    { Kokkos::abort("ROCm code attempted to access unknown Space memory"); }
+
+  KOKKOS_INLINE_FUNCTION static void verify( const void * )
+    { Kokkos::abort("ROCm code attempted to access unknown Space memory"); }
+};
+
+//----------------------------------------------------------------------------
+/** Running in HostSpace attempting to access ROCmSpace */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace >
+{
+  enum { value = false };
+  inline static void verify( void ) { Kokkos::Experimental::ROCmSpace::access_error(); }
+  inline static void verify( const void * p ) { Kokkos::Experimental::ROCmSpace::access_error(p); }
+};
+
+/** Running in HostSpace accessing ROCmHostPinnedSpace is OK */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) {}
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >
+  : public SharedAllocationRecord< void , void >
+{
+private:
+
+
+  typedef SharedAllocationRecord< void , void >  RecordBase ;
+
+  SharedAllocationRecord( const SharedAllocationRecord & ) = delete ;
+  SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ;
+
+  static void deallocate( RecordBase * );
+
+  static RecordBase s_root_record ;
+
+  const Kokkos::Experimental::ROCmSpace m_space ;
+
+protected:
+
+  ~SharedAllocationRecord();
+
+  SharedAllocationRecord( const Kokkos::Experimental::ROCmSpace        & arg_space
+                        , const std::string              & arg_label
+                        , const size_t                     arg_alloc_size
+                        , const RecordBase::function_type  arg_dealloc = & deallocate
+                        );
+
+public:
+
+  std::string get_label() const ;
+
+  static SharedAllocationRecord * allocate( const Kokkos::Experimental::ROCmSpace &  arg_space
+                                          , const std::string       &  arg_label
+                                          , const size_t               arg_alloc_size );
+
+  /**\brief  Allocate tracked memory in the space */
+  static
+  void * allocate_tracked( const Kokkos::Experimental::ROCmSpace & arg_space
+                         , const std::string & arg_label
+                         , const size_t arg_alloc_size );
+
+  /**\brief  Reallocate tracked memory in the space */
+  static
+  void * reallocate_tracked( void * const arg_alloc_ptr
+                           , const size_t arg_alloc_size );
+
+  /**\brief  Deallocate tracked memory in the space */
+  static
+  void deallocate_tracked( void * const arg_alloc_ptr );
+
+  static SharedAllocationRecord * get_record( void * arg_alloc_ptr );
+
+  static void print_records( std::ostream & , const Kokkos::Experimental::ROCmSpace & , bool detail = false );
+};
+
+template<>
+class SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >
+  : public SharedAllocationRecord< void , void >
+{
+private:
+
+  typedef SharedAllocationRecord< void , void >  RecordBase ;
+
+  SharedAllocationRecord( const SharedAllocationRecord & ) = delete ;
+  SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ;
+
+  static void deallocate( RecordBase * );
+
+  static RecordBase s_root_record ;
+
+  const Kokkos::Experimental::ROCmHostPinnedSpace m_space ;
+
+protected:
+
+  ~SharedAllocationRecord();
+  SharedAllocationRecord() : RecordBase(), m_space() {}
+
+  SharedAllocationRecord( const Kokkos::Experimental::ROCmHostPinnedSpace     & arg_space
+                        , const std::string              & arg_label
+                        , const size_t                     arg_alloc_size
+                        , const RecordBase::function_type  arg_dealloc = & deallocate
+                        );
+
+public:
+
+  std::string get_label() const ;
+
+  static SharedAllocationRecord * allocate( const Kokkos::Experimental::ROCmHostPinnedSpace &  arg_space
+                                          , const std::string          &  arg_label
+                                          , const size_t                  arg_alloc_size
+                                          );
+  /**\brief  Allocate tracked memory in the space */
+  static
+  void * allocate_tracked( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space
+                         , const std::string & arg_label
+                         , const size_t arg_alloc_size );
+
+  /**\brief  Reallocate tracked memory in the space */
+  static
+  void * reallocate_tracked( void * const arg_alloc_ptr
+                           , const size_t arg_alloc_size );
+
+  /**\brief  Deallocate tracked memory in the space */
+  static
+  void deallocate_tracked( void * const arg_alloc_ptr );
+
+
+  static SharedAllocationRecord * get_record( void * arg_alloc_ptr );
+
+  static void print_records( std::ostream & , const Kokkos::Experimental::ROCmHostPinnedSpace & , bool detail = false );
+};
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_ROCM ) */
+#endif /* #define KOKKOS_ROCMSPACE_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
index 73e8ae3030..e713461f8d 100644
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -66,6 +66,7 @@
 
 #include 
 
+#include 
 
 namespace Kokkos {
 
@@ -144,7 +145,7 @@ public:
                           unsigned use_cores_per_numa = 0 ,
                           bool allow_asynchronous_threadpool = false);
 
-  static int is_initialized();
+  static bool is_initialized();
 
   /** \brief  Return the maximum amount of concurrency.  */
   static int concurrency() {return 1;};
@@ -423,11 +424,13 @@ private:
   typedef typename Policy::work_tag                                  WorkTag ;
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
   typedef FunctorAnalysis< FunctorPatternInterface::REDUCE , Policy , FunctorType > Analysis ;
 
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd >  ValueInit ;
 
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
@@ -487,7 +490,7 @@ public:
 
       this-> template exec< WorkTag >( update );
 
-      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::
+      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::
         final(  ReducerConditional::select(m_functor , m_reducer) , ptr );
     }
 
@@ -526,6 +529,7 @@ public:
     }
 };
 
+
 /*--------------------------------------------------------------------------*/
 
 template< class FunctorType , class ... Traits >
@@ -604,6 +608,179 @@ public:
     {}
 };
 
+} // namespace Impl
+} // namespace Kokkos
+
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+/* Parallel patterns for Kokkos::Serial with MDRangePolicy */
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::MDRangePolicy< Traits ... > ,
+                   Kokkos::Serial
+                 >
+{
+private:
+
+  typedef Kokkos::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy Policy ;
+
+  typedef typename Kokkos::Impl::HostIterateTile< MDRangePolicy, FunctorType, typename MDRangePolicy::work_tag, void > iterate_type;
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;
+
+  void
+  exec() const
+    {
+      const typename Policy::member_type e = m_policy.end();
+      for ( typename Policy::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        iterate_type( m_mdr_policy, m_functor )( i );
+      }
+    }
+
+public:
+
+  inline
+  void execute() const
+    { this->exec(); }
+
+  inline
+  ParallelFor( const FunctorType   & arg_functor
+             , const MDRangePolicy & arg_policy )
+    : m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    {}
+};
+
+
+template< class FunctorType , class ReducerType , class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::MDRangePolicy< Traits ... >
+                    , ReducerType
+                    , Kokkos::Serial
+                    >
+{
+private:
+
+  typedef Kokkos::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy Policy ;
+
+  typedef typename MDRangePolicy::work_tag                                  WorkTag ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
+
+  typedef typename ReducerTypeFwd::value_type ValueType; 
+
+  typedef FunctorAnalysis< FunctorPatternInterface::REDUCE , Policy , FunctorType > Analysis ;
+
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd >  ValueInit ;
+
+  typedef typename Analysis::pointer_type    pointer_type ;
+  typedef typename Analysis::reference_type  reference_type ;
+
+
+  using iterate_type = typename Kokkos::Impl::HostIterateTile< MDRangePolicy
+                                                                           , FunctorType
+                                                                           , WorkTag
+                                                                           , ValueType
+                                                                           >;
+
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+  inline
+  void
+  exec( reference_type update ) const
+    {
+      const typename Policy::member_type e = m_policy.end();
+      for ( typename Policy::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        iterate_type( m_mdr_policy, m_functor, update )( i );
+      }
+    }
+
+public:
+
+  inline
+  void execute() const
+    {
+      const size_t pool_reduce_size =
+        Analysis::value_size( ReducerConditional::select(m_functor , m_reducer) );
+      const size_t team_reduce_size  = 0 ; // Never shrinks
+      const size_t team_shared_size  = 0 ; // Never shrinks
+      const size_t thread_local_size = 0 ; // Never shrinks
+
+      serial_resize_thread_team_data( pool_reduce_size
+                                    , team_reduce_size
+                                    , team_shared_size
+                                    , thread_local_size );
+
+      HostThreadTeamData & data = *serial_get_thread_team_data();
+
+      pointer_type ptr =
+        m_result_ptr ? m_result_ptr : pointer_type(data.pool_reduce_local());
+
+      reference_type update =
+        ValueInit::init(  ReducerConditional::select(m_functor , m_reducer) , ptr );
+
+      this-> exec( update );
+
+      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::
+        final(  ReducerConditional::select(m_functor , m_reducer) , ptr );
+    }
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & arg_functor ,
+                  const MDRangePolicy       & arg_policy ,
+                  const HostViewType & arg_result_view ,
+                  typename std::enable_if<
+                               Kokkos::is_view< HostViewType >::value &&
+                              !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    : m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( InvalidType() )
+    , m_result_ptr( arg_result_view.data() )
+    {
+      static_assert( Kokkos::is_view< HostViewType >::value
+        , "Kokkos::Serial reduce result must be a View" );
+
+      static_assert( std::is_same< typename HostViewType::memory_space , HostSpace >::value
+        , "Kokkos::Serial reduce result must be a View in HostSpace" );
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ReducerType& reducer )
+    : m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+};
+
+
+
 } // namespace Impl
 } // namespace Kokkos
 
@@ -704,8 +881,9 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd >  ValueInit ;
 
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
@@ -766,7 +944,7 @@ public:
 
       this-> template exec< WorkTag >( data , update );
 
-      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::
+      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::
         final(  ReducerConditional::select(m_functor , m_reducer) , ptr );
     }
 
@@ -819,6 +997,60 @@ public:
 /*--------------------------------------------------------------------------*/
 /*--------------------------------------------------------------------------*/
 
+namespace Kokkos { namespace Experimental {
+
+template<>
+class UniqueToken< Serial, UniqueTokenScope::Instance>
+{
+public:
+  using execution_space = Serial;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return 1; }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return 0; }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+template<>
+class UniqueToken< Serial, UniqueTokenScope::Global>
+{
+public:
+  using execution_space = Serial;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return 1; }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return 0; }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+}} // namespace Kokkos::Experimental
+
 #include 
 
 #endif // defined( KOKKOS_ENABLE_SERIAL )
diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
index 7edda7aa75..079f80f556 100644
--- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
+++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
@@ -148,7 +148,7 @@ private:
     typename std::conditional< Arg2_is_space , Arg2 , void
     >::type >::type ;
 
-  using task_base  = Impl::TaskBase< Space , ValueType , void > ;
+  using task_base  = Impl::TaskBase< void , void , void > ;
   using queue_type = Impl::TaskQueue< Space > ;
 
   task_base * m_task ;
@@ -293,13 +293,17 @@ public:
   //----------------------------------------
 
   KOKKOS_INLINE_FUNCTION
-  typename task_base::get_return_type
+  int is_ready() const noexcept
+    { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); }
+
+  KOKKOS_INLINE_FUNCTION
+  const typename Impl::TaskResult< ValueType >::reference_type
   get() const
     {
       if ( 0 == m_task ) {
         Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()");
       }
-      return m_task->get();
+      return Impl::TaskResult< ValueType >::get( m_task );
     }
 };
 
@@ -396,7 +400,7 @@ private:
 
   using track_type = Kokkos::Impl::SharedAllocationTracker ;
   using queue_type = Kokkos::Impl::TaskQueue< ExecSpace > ;
-  using task_base  = Impl::TaskBase< ExecSpace , void , void > ;
+  using task_base  = Impl::TaskBase< void , void , void > ;
 
   track_type   m_track ;
   queue_type * m_queue ;
@@ -464,29 +468,19 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   memory_pool * memory() const noexcept
-    { return m_queue ? m_queue->m_memory : (memory_pool*) 0 ; }
+    { return m_queue ? &( m_queue->m_memory ) : (memory_pool*) 0 ; }
 
   //----------------------------------------
   /**\brief  Allocation size for a spawned task */
   template< typename FunctorType >
   KOKKOS_FUNCTION
   size_t spawn_allocation_size() const
-    {
-      using task_type  = Impl::TaskBase< execution_space
-                                       , typename FunctorType::value_type
-                                       , FunctorType > ;
-
-      return m_queue->allocate_block_size( sizeof(task_type) );
-    }
+    { return m_queue->template spawn_allocation_size< FunctorType >(); }
 
   /**\brief  Allocation size for a when_all aggregate */
   KOKKOS_FUNCTION
   size_t when_all_allocation_size( int narg ) const
-    {
-      using task_base  = Kokkos::Impl::TaskBase< ExecSpace , void , void > ;
-
-      return m_queue->allocate_block_size( sizeof(task_base) + narg * sizeof(task_base*) );
-    }
+    { return m_queue->when_all_allocation_size( narg ); }
 
   //----------------------------------------
 
@@ -507,7 +501,7 @@ public:
       queue_type * const queue =
         arg_policy.m_scheduler ? arg_policy.m_scheduler->m_queue : (
         arg_policy.m_dependence.m_task
-          ? arg_policy.m_dependence.m_task->m_queue
+          ? static_cast(arg_policy.m_dependence.m_task->m_queue)
           : (queue_type*) 0 );
 
       if ( 0 == queue ) {
@@ -530,8 +524,12 @@ public:
       future_type f ;
 
       // Allocate task from memory pool
+
+      const size_t alloc_size =
+        queue->template spawn_allocation_size< FunctorType >();
+
       f.m_task =
-        reinterpret_cast< task_type * >(queue->allocate(sizeof(task_type)));
+        reinterpret_cast< task_type * >(queue->allocate(alloc_size) );
 
       if ( f.m_task ) {
 
@@ -539,15 +537,17 @@ public:
         // Reference count starts at two:
         //   +1 for the matching decrement when task is complete
         //   +1 for the future
-        new ( f.m_task )
-          task_type( arg_function
-                   , queue
-                   , arg_policy.m_dependence.m_task /* dependence */
-                   , 2                              /* reference count */
-                   , int(sizeof(task_type))         /* allocation size */
-                   , int(arg_policy.m_task_type)
-                   , int(arg_policy.m_priority)
-                   , std::move(arg_functor) );
+        new ( f.m_task ) task_type( std::move(arg_functor) );
+
+        f.m_task->m_apply      = arg_function ;
+        f.m_task->m_queue      = queue ;
+        f.m_task->m_next       = arg_policy.m_dependence.m_task ;
+        f.m_task->m_ref_count  = 2 ;
+        f.m_task->m_alloc_size = alloc_size ;
+        f.m_task->m_task_type  = arg_policy.m_task_type ;
+        f.m_task->m_priority   = arg_policy.m_priority ;
+
+        Kokkos::memory_fence();
 
         // The dependence (if any) is processed immediately
         // within the schedule function, as such the dependence's
@@ -586,6 +586,30 @@ public:
       // Postcondition: task is in Executing-Respawn state
     }
 
+  template< typename FunctorType >
+  KOKKOS_FUNCTION static
+  void
+  respawn( FunctorType         * arg_self
+         , TaskScheduler const &
+         , TaskPriority  const & arg_priority
+         )
+    {
+      // Precondition: task is in Executing state
+
+      using value_type  = typename FunctorType::value_type ;
+      using task_type   = Impl::TaskBase< execution_space
+                                        , value_type
+                                        , FunctorType > ;
+
+      task_type * const task = static_cast< task_type * >( arg_self );
+
+      task->m_priority = static_cast(arg_priority);
+
+      task->add_dependence( (task_base*) 0 );
+
+      // Postcondition: task is in Executing-Respawn state
+    }
+
   //----------------------------------------
   /**\brief  Return a future that is complete
    *         when all input futures are complete.
@@ -596,7 +620,7 @@ public:
   when_all( Future< A1 , A2 > const arg[] , int narg )
     {
       using future_type = Future< execution_space > ;
-      using task_base   = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+      using task_base   = Kokkos::Impl::TaskBase< void , void , void > ;
 
       future_type f ;
 
@@ -610,9 +634,9 @@ public:
             // Increment reference count to track subsequent assignment.
             Kokkos::atomic_increment( &(t->m_ref_count) );
             if ( queue == 0 ) {
-              queue = t->m_queue ;
+              queue = static_cast< queue_type * >( t->m_queue );
             }
-            else if ( queue != t->m_queue ) {
+            else if ( queue != static_cast< queue_type * >( t->m_queue ) ) {
               Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
             }
           }
@@ -620,28 +644,34 @@ public:
 
         if ( queue != 0 ) {
 
-          size_t const size  = sizeof(task_base) + narg * sizeof(task_base*);
+          size_t const alloc_size = queue->when_all_allocation_size( narg );
 
           f.m_task =
-            reinterpret_cast< task_base * >( queue->allocate( size ) );
+            reinterpret_cast< task_base * >( queue->allocate( alloc_size ) );
 
           if ( f.m_task ) {
 
             // Reference count starts at two:
             // +1 to match decrement when task completes
             // +1 for the future
-            new( f.m_task ) task_base( queue
-                                     , 2     /* reference count */
-                                     , size  /* allocation size */
-                                     , narg  /* dependence count */
-                                     );
+
+            new( f.m_task ) task_base();
+
+            f.m_task->m_queue      = queue ;
+            f.m_task->m_ref_count  = 2 ;
+            f.m_task->m_alloc_size = alloc_size ;
+            f.m_task->m_dep_count  = narg ;
+            f.m_task->m_task_type  = task_base::Aggregate ;
 
             // Assign dependences, reference counts were already incremented
 
-            task_base ** const dep = f.m_task->aggregate_dependences();
+            task_base * volatile * const dep =
+              f.m_task->aggregate_dependences();
 
             for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; }
 
+            Kokkos::memory_fence();
+
             queue->schedule_aggregate( f.m_task );
             // this when_all may be processed at any moment
           }
@@ -651,6 +681,67 @@ public:
       return f ;
     }
 
+  template < class F >
+  KOKKOS_FUNCTION
+  Future< execution_space >
+  when_all( int narg , F const func )
+    {
+      using input_type  = decltype( func(0) );
+      using future_type = Future< execution_space > ;
+      using task_base   = Kokkos::Impl::TaskBase< void , void , void > ;
+
+      static_assert( is_future< input_type >::value
+                   , "Functor must return a Kokkos::Future" );
+
+      future_type f ;
+
+      if ( 0 == narg ) return f ;
+
+      size_t const alloc_size = m_queue->when_all_allocation_size( narg );
+
+      f.m_task =
+        reinterpret_cast< task_base * >( m_queue->allocate( alloc_size ) );
+
+      if ( f.m_task ) {
+
+        // Reference count starts at two:
+        // +1 to match decrement when task completes
+        // +1 for the future
+
+        new( f.m_task ) task_base();
+
+        f.m_task->m_queue      = m_queue ;
+        f.m_task->m_ref_count  = 2 ;
+        f.m_task->m_alloc_size = alloc_size ;
+        f.m_task->m_dep_count  = narg ;
+        f.m_task->m_task_type  = task_base::Aggregate ;
+
+        // Assign dependences, reference counts were already incremented
+
+        task_base * volatile * const dep =
+          f.m_task->aggregate_dependences();
+
+        for ( int i = 0 ; i < narg ; ++i ) {
+          const input_type arg_f = func(i);
+          if ( 0 != arg_f.m_task ) {
+
+            if ( m_queue != static_cast< queue_type * >( arg_f.m_task->m_queue ) ) {
+              Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
+            }
+            // Increment reference count to track subsequent assignment.
+            Kokkos::atomic_increment( &(arg_f.m_task->m_ref_count) );
+            dep[i] = arg_f.m_task ;
+          }
+        }
+
+        Kokkos::memory_fence();
+
+        m_queue->schedule_aggregate( f.m_task );
+        // this when_all may be processed at any moment
+      }
+      return f ;
+    }
+
   //----------------------------------------
 
   KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/Kokkos_UniqueToken.hpp b/lib/kokkos/core/src/Kokkos_UniqueToken.hpp
new file mode 100644
index 0000000000..1ffb07a6db
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_UniqueToken.hpp
@@ -0,0 +1,88 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_UNIQUE_TOKEN_HPP
+#define KOKKOS_UNIQUE_TOKEN_HPP
+
+#include 
+
+namespace Kokkos { namespace Experimental {
+
+enum class UniqueTokenScope : int
+{
+  Instance,
+  Global
+};
+
+/// \brief class to generate unique ids base on the required amount of concurrency
+///
+/// This object should behave like a ref-counted object, so that when the last
+/// instance is destroy resources are free if needed
+template 
+class UniqueToken
+{
+public:
+  using execution_space = ExecutionSpace;
+  using size_type       = typename execution_space::size_type;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() );
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  size_type size() const ;
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  size_type acquire() const ;
+
+  /// \brief release a value acquired by generate
+  KOKKOS_INLINE_FUNCTION
+  void release( size_type ) const ;
+};
+
+}} // namespace Kokkos::Experimental
+
+#endif //KOKKOS_UNIQUE_TOKEN_HPP
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index 3312aa6a96..d4940b3412 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -54,11 +54,14 @@
 #include 
 #include 
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include 
+#endif
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template< class DataType >
@@ -73,16 +76,6 @@ struct ViewDataAnalysis ;
 template< class , class ... >
 class ViewMapping { public: enum { is_assignable = false }; };
 
-} /* namespace Impl */
-} /* namespace Experimental */
-} /* namespace Kokkos */
-
-namespace Kokkos {
-namespace Impl {
-
-using Kokkos::Experimental::Impl::ViewMapping ;
-using Kokkos::Experimental::Impl::ViewDataAnalysis ;
-
 } /* namespace Impl */
 } /* namespace Kokkos */
 
@@ -415,7 +408,7 @@ view_alloc( Args const & ... args )
 }
 
 template< class ... Args >
-inline
+KOKKOS_INLINE_FUNCTION
 Impl::ViewCtorProp< typename Impl::ViewCtorProp< void , Args >::type ... >
 view_wrap( Args const & ... args )
 {
@@ -1223,6 +1216,13 @@ public:
       m_track.assign_allocated_record_to_uninitialized( record );
     }
 
+  KOKKOS_INLINE_FUNCTION
+  void assign_data( pointer_type arg_data )
+    {
+      m_track.clear();
+      m_map.assign_data( arg_data );
+    }
+
   // Wrap memory according to properties and array layout
   template< class ... P >
   explicit KOKKOS_INLINE_FUNCTION
@@ -1563,12 +1563,12 @@ namespace Kokkos {
 namespace Impl {
 
 inline
-void shared_allocation_tracking_claim_and_disable()
-{ Kokkos::Impl::SharedAllocationRecord::tracking_claim_and_disable(); }
+void shared_allocation_tracking_disable()
+{ Kokkos::Impl::SharedAllocationRecord::tracking_disable(); }
 
 inline
-void shared_allocation_tracking_release_and_enable()
-{ Kokkos::Impl::SharedAllocationRecord::tracking_release_and_enable(); }
+void shared_allocation_tracking_enable()
+{ Kokkos::Impl::SharedAllocationRecord::tracking_enable(); }
 
 } /* namespace Impl */
 } /* namespace Kokkos */
@@ -1795,6 +1795,20 @@ void deep_copy
 
   if ( (void *) dst.data() != (void*) src.data() ) {
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+    if (Kokkos::Profiling::profileLibraryLoaded()) {
+      const size_t nbytes = sizeof(typename dst_type::value_type) * dst.span();
+      Kokkos::Profiling::beginDeepCopy(
+          Kokkos::Profiling::SpaceHandle(dst_memory_space::name()),
+          dst.label(),
+          dst.data(),
+          Kokkos::Profiling::SpaceHandle(src_memory_space::name()),
+          src.label(),
+          src.data(),
+          nbytes);
+    }
+#endif
+
     // Concern: If overlapping views then a parallel copy will be erroneous.
     // ...
 
@@ -1882,7 +1896,14 @@ void deep_copy
     else {
       Kokkos::Impl::throw_runtime_exception("deep_copy given views that would require a temporary allocation");
     }
-  }
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+    if (Kokkos::Profiling::profileLibraryLoaded()) {
+      Kokkos::Profiling::endDeepCopy();
+    }
+#endif
+
+  } // ( (void *) dst.data() != (void*) src.data() )
 }
 
 } /* namespace Kokkos */
@@ -2221,6 +2242,29 @@ create_mirror_view(const Space& , const Kokkos::View & src
   return typename Impl::MirrorViewType::view_type(src.label(),src.layout());
 }
 
+// Create a mirror view and deep_copy in a new space (specialization for same space)
+template
+typename Impl::MirrorViewType::view_type
+create_mirror_view_and_copy(const Space& , const Kokkos::View & src
+  , std::string const& name = ""
+  , typename std::enable_if::is_same_memspace>::type* = 0 ) {
+  (void)name;
+  return src;
+}
+
+// Create a mirror view and deep_copy in a new space (specialization for different space)
+template
+typename Impl::MirrorViewType::view_type
+create_mirror_view_and_copy(const Space& , const Kokkos::View & src
+  , std::string const& name = ""
+  , typename std::enable_if::is_same_memspace>::type* = 0 ) {
+  using Mirror = typename Impl::MirrorViewType::view_type;
+  std::string label = name.empty() ? src.label() : name;
+  auto mirror = Mirror(ViewAllocateWithoutInitializing(label), src.layout());
+  deep_copy(mirror, src);
+  return mirror;
+}
+
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
@@ -2249,6 +2293,82 @@ resize( Kokkos::View & v ,
 
   static_assert( Kokkos::ViewTraits::is_managed , "Can only resize managed views" );
 
+  // Fix #904 by checking dimensions before actually resizing.
+  //
+  // Rank is known at compile time, so hopefully the compiler will
+  // remove branches that are compile-time false.  The upcoming "if
+  // constexpr" language feature would make this certain.
+  if (view_type::Rank == 1 &&
+      n0 == static_cast (v.extent(0))) {
+    return;
+  }
+  if (view_type::Rank == 2 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1))) {
+    return;
+  }
+  if (view_type::Rank == 3 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2))) {
+    return;
+  }
+  if (view_type::Rank == 4 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3))) {
+    return;
+  }
+  if (view_type::Rank == 5 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4))) {
+    return;
+  }
+  if (view_type::Rank == 6 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4)) &&
+      n5 == static_cast (v.extent(5))) {
+    return;
+  }
+  if (view_type::Rank == 7 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4)) &&
+      n5 == static_cast (v.extent(5)) &&
+      n6 == static_cast (v.extent(6))) {
+    return;
+  }
+  if (view_type::Rank == 8 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4)) &&
+      n5 == static_cast (v.extent(5)) &&
+      n6 == static_cast (v.extent(6)) &&
+      n7 == static_cast (v.extent(7))) {
+    return;
+  }
+  // If Kokkos ever supports Views of rank > 8, the above code won't
+  // be incorrect, because avoiding reallocation in resize() is just
+  // an optimization.
+
+  // TODO (mfh 27 Jun 2017) If the old View has enough space but just
+  // different dimensions (e.g., if the product of the dimensions,
+  // including extra space for alignment, will not change), then
+  // consider just reusing storage.  For now, Kokkos always
+  // reallocates if any of the dimensions change, even if the old View
+  // has enough space.
+
   view_type v_resized( v.label(), n0, n1, n2, n3, n4, n5, n6, n7 );
 
   Kokkos::Impl::ViewRemap< view_type , view_type >( v_resized , v );
@@ -2317,6 +2437,109 @@ void realloc(      Kokkos::View & v ,
 }
 } /* namespace Kokkos */
 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos { namespace Impl {
+
+template < class Specialize, typename A, typename B >
+struct CommonViewValueType;
+
+template < typename A, typename B >
+struct CommonViewValueType< void, A, B >
+{
+  using value_type = typename std::common_type< A , B >::type;
+};
+
+
+template < class Specialize, class ValueType >
+struct CommonViewAllocProp;
+
+template < class ValueType >
+struct CommonViewAllocProp< void, ValueType >
+{
+  using value_type = ValueType;
+  using scalar_array_type = ValueType;
+
+  template < class ... Views >
+  KOKKOS_INLINE_FUNCTION
+  CommonViewAllocProp( const Views & ... ) {}
+};
+
+
+template < class ... Views >
+struct DeduceCommonViewAllocProp;
+
+// Base case must provide types for:
+// 1. specialize  2. value_type  3. is_view  4. prop_type
+template < class FirstView >
+struct DeduceCommonViewAllocProp< FirstView >
+{
+  using specialize = typename FirstView::traits::specialize;
+
+  using value_type = typename FirstView::traits::value_type;
+
+  enum : bool { is_view = is_view< FirstView >::value };
+
+  using prop_type = CommonViewAllocProp< specialize, value_type >;
+};
+
+
+template < class FirstView, class ... NextViews >
+struct DeduceCommonViewAllocProp< FirstView, NextViews... >
+{
+  using NextTraits = DeduceCommonViewAllocProp< NextViews... >;
+
+  using first_specialize = typename FirstView::traits::specialize;
+  using first_value_type = typename FirstView::traits::value_type;
+
+  enum : bool { first_is_view = is_view< FirstView >::value };
+
+  using next_specialize = typename NextTraits::specialize;
+  using next_value_type = typename NextTraits::value_type;
+
+  enum : bool { next_is_view = NextTraits::is_view };
+
+  // common types
+
+  // determine specialize type
+  // if first and next specialize differ, but are not the same specialize, error out
+  static_assert( !(!std::is_same< first_specialize, next_specialize >::value && !std::is_same< first_specialize, void>::value && !std::is_same< void, next_specialize >::value)  , "Kokkos DeduceCommonViewAllocProp ERROR: Only one non-void specialize trait allowed" );
+
+  // otherwise choose non-void specialize if either/both are non-void
+  using specialize = typename std::conditional< std::is_same< first_specialize, next_specialize >::value
+                                              , first_specialize
+                                              , typename std::conditional< ( std::is_same< first_specialize, void >::value
+                                                                             && !std::is_same< next_specialize, void >::value)
+                                                                           , next_specialize
+                                                                           , first_specialize
+                                                                         >::type
+                                               >::type;
+
+  using value_type = typename CommonViewValueType< specialize, first_value_type, next_value_type >::value_type;
+
+  enum : bool { is_view = (first_is_view && next_is_view) };
+
+  using prop_type = CommonViewAllocProp< specialize, value_type >;
+};
+
+} // end namespace Impl
+
+template < class ... Views >
+using DeducedCommonPropsType = typename Impl::DeduceCommonViewAllocProp::prop_type ;
+
+// User function
+template < class ... Views >
+KOKKOS_INLINE_FUNCTION
+DeducedCommonPropsType 
+common_view_alloc_prop( Views const & ... views )
+{
+  return DeducedCommonPropsType( views... );
+}
+
+} // namespace Kokkos
+
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 // For backward compatibility:
@@ -2350,6 +2573,9 @@ using Kokkos::Impl::WithoutInitializing_t ;
 using Kokkos::Impl::AllowPadding_t ;
 using Kokkos::Impl::SharedAllocationRecord ;
 using Kokkos::Impl::SharedAllocationTracker ;
+using Kokkos::Impl::ViewMapping ;
+using Kokkos::Impl::ViewDataAnalysis ;
+
 
 } /* namespace Impl */
 } /* namespace Experimental */
diff --git a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..f9521a7e38
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
@@ -0,0 +1,258 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_WORKGRAPHPOLICY_HPP
+#define KOKKOS_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class functor_type , class execution_space, class ... policy_args >
+class WorkGraphExec;
+
+}} // namespace Kokkos::Impl
+
+namespace Kokkos {
+
+template< class ... Properties >
+class WorkGraphPolicy
+{
+public:
+
+  using self_type       = WorkGraphPolicy;
+  using traits          = Kokkos::Impl::PolicyTraits;
+  using index_type      = typename traits::index_type;
+  using member_type     = index_type;
+  using work_tag        = typename traits::work_tag;
+  using execution_space = typename traits::execution_space;
+  using memory_space    = typename execution_space::memory_space;
+  using graph_type      = Kokkos::Crs;
+
+  enum : std::int32_t {
+    END_TOKEN       = -1 ,
+    BEGIN_TOKEN     = -2 ,
+    COMPLETED_TOKEN = -3 };
+
+private:
+
+  using ints_type = Kokkos::View;
+
+  // Let N = m_graph.numRows(), the total work
+  // m_queue[  0 ..   N-1] = the ready queue
+  // m_queue[  N .. 2*N-1] = the waiting queue counts
+  // m_queue[2*N .. 2*N+2] = the ready queue hints
+
+  graph_type const m_graph;
+  ints_type        m_queue ;
+
+  KOKKOS_INLINE_FUNCTION
+  void push_work( const std::int32_t w ) const noexcept
+    {
+      const std::int32_t N = m_graph.numRows();
+
+      std::int32_t volatile * const ready_queue = & m_queue[0] ;
+      std::int32_t volatile * const end_hint    = & m_queue[2*N+1] ;
+
+      // Push work to end of queue
+      const std::int32_t j = atomic_fetch_add( end_hint , 1 );
+
+      if ( ( N <= j ) ||
+           ( END_TOKEN != atomic_exchange(ready_queue+j,w) ) ) {
+        // ERROR: past the end of queue or did not replace END_TOKEN
+        Kokkos::abort("WorkGraphPolicy push_work error");
+      }
+
+      memory_fence();
+    }
+
+public:
+
+  /**\brief  Attempt to pop the work item at the head of the queue.
+   *
+   *  Find entry 'i' such that
+   *    ( m_queue[i] != BEGIN_TOKEN ) AND
+   *    ( i == 0 OR m_queue[i-1] == BEGIN_TOKEN )
+   *  if found then
+   *    increment begin hint
+   *    return atomic_exchange( m_queue[i] , BEGIN_TOKEN )
+   *  else if i < total work
+   *    return END_TOKEN
+   *  else
+   *    return COMPLETED_TOKEN
+   *  
+   */
+  KOKKOS_INLINE_FUNCTION
+  std::int32_t pop_work() const noexcept
+    {
+      const std::int32_t N = m_graph.numRows();
+
+      std::int32_t volatile * const ready_queue = & m_queue[0] ;
+      std::int32_t volatile * const begin_hint  = & m_queue[2*N] ;
+
+      // begin hint is guaranteed to be less than or equal to
+      // actual begin location in the queue.
+
+      for ( std::int32_t i = *begin_hint ; i < N ; ++i ) {
+
+        const std::int32_t w = ready_queue[i] ;
+
+        if ( w == END_TOKEN ) { return END_TOKEN ; }
+
+        if ( ( w != BEGIN_TOKEN ) &&
+             ( w == atomic_compare_exchange(ready_queue+i,w,BEGIN_TOKEN) ) ) {
+          // Attempt to claim ready work index succeeded,
+          // update the hint and return work index
+          atomic_increment( begin_hint );
+          return w ;
+        }
+        // arrive here when ready_queue[i] == BEGIN_TOKEN
+      }
+
+      return COMPLETED_TOKEN ;
+    }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void completed_work( std::int32_t w ) const noexcept
+    {
+      Kokkos::memory_fence();
+
+      // Make sure the completed work function's memory accesses are flushed.
+
+      const std::int32_t N = m_graph.numRows();
+
+      std::int32_t volatile * const count_queue = & m_queue[N] ;
+
+      const std::int32_t B = m_graph.row_map(w);
+      const std::int32_t E = m_graph.row_map(w+1);
+
+      for ( std::int32_t i = B ; i < E ; ++i ) {
+        const std::int32_t j = m_graph.entries(i);
+        if ( 1 == atomic_fetch_add(count_queue+j,-1) ) {
+          push_work(j);
+        }
+      }
+    }
+
+  struct TagInit {};
+  struct TagCount {};
+  struct TagReady {};
+
+  /**\brief  Initialize queue
+   *
+   *  m_queue[0..N-1] = END_TOKEN, the ready queue
+   *  m_queue[N..2*N-1] = 0, the waiting count queue
+   *  m_queue[2*N..2*N+1] = 0, begin/end hints for ready queue
+   */
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagInit , int i ) const noexcept
+    { m_queue[i] = i < m_graph.numRows() ? END_TOKEN : 0 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagCount , int i ) const noexcept
+    {
+      std::int32_t volatile * const count_queue =
+        & m_queue[ m_graph.numRows() ] ;
+
+      atomic_increment( count_queue + m_graph.entries[i] );
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagReady , int w ) const noexcept
+    {
+      std::int32_t const * const count_queue =
+        & m_queue[ m_graph.numRows() ] ;
+
+      if ( 0 == count_queue[w] ) push_work(w);
+    }
+
+  WorkGraphPolicy( const graph_type & arg_graph )
+    : m_graph(arg_graph)
+    , m_queue( view_alloc( "queue" , WithoutInitializing )
+             , arg_graph.numRows() * 2 + 2 )
+  {
+    { // Initialize
+      using policy_type = RangePolicy;
+      using closure_type = Kokkos::Impl::ParallelFor;
+      const closure_type closure(*this, policy_type(0, m_queue.size()));
+      closure.execute();
+      execution_space::fence();
+    }
+
+    { // execute-after counts
+      using policy_type = RangePolicy;
+      using closure_type = Kokkos::Impl::ParallelFor;
+      const closure_type closure(*this,policy_type(0,m_graph.entries.size()));
+      closure.execute();
+      execution_space::fence();
+    }
+
+    { // Scheduling ready tasks
+      using policy_type = RangePolicy;
+      using closure_type = Kokkos::Impl::ParallelFor;
+      const closure_type closure(*this,policy_type(0,m_graph.numRows()));
+      closure.execute();
+      execution_space::fence();
+    }
+  }
+};
+
+} // namespace Kokkos
+
+#ifdef KOKKOS_ENABLE_SERIAL
+#include "impl/Kokkos_Serial_WorkGraphPolicy.hpp"
+#endif
+
+#ifdef KOKKOS_ENABLE_OPENMP
+#include "OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp"
+#endif
+
+#ifdef KOKKOS_ENABLE_CUDA
+#include "Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp"
+#endif
+
+#ifdef KOKKOS_ENABLE_THREADS
+#include "Threads/Kokkos_Threads_WorkGraphPolicy.hpp"
+#endif
+
+#endif /* #define KOKKOS_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/Makefile b/lib/kokkos/core/src/Makefile
index 8fb13b8954..6ee5fec716 100644
--- a/lib/kokkos/core/src/Makefile
+++ b/lib/kokkos/core/src/Makefile
@@ -5,51 +5,44 @@ endif
 
 PREFIX ?= /usr/local/lib/kokkos
 
-default: messages build-lib
-	echo "End Build"
+default: build-lib
 
 ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-  CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
+  CXX ?= $(KOKKOS_PATH)/bin/nvcc_wrapper
 else
-  CXX = g++
+  CXX ?= g++
 endif
 
-CXXFLAGS = -O3
+CXXFLAGS ?= -O3
 LINK ?= $(CXX)
 LDFLAGS ?=
 
 include $(KOKKOS_PATH)/Makefile.kokkos
-
-PWD = $(shell pwd)
-
-KOKKOS_HEADERS_INCLUDE = $(wildcard $(KOKKOS_PATH)/core/src/*.hpp)
-KOKKOS_HEADERS_INCLUDE_IMPL = $(wildcard $(KOKKOS_PATH)/core/src/impl/*.hpp)
-KOKKOS_HEADERS_INCLUDE += $(wildcard $(KOKKOS_PATH)/containers/src/*.hpp)
-KOKKOS_HEADERS_INCLUDE_IMPL += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.hpp)
-KOKKOS_HEADERS_INCLUDE += $(wildcard $(KOKKOS_PATH)/algorithms/src/*.hpp)
+include $(KOKKOS_PATH)/core/src/Makefile.generate_header_lists
+include $(KOKKOS_PATH)/core/src/Makefile.generate_build_files
 
 CONDITIONAL_COPIES =
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
-  KOKKOS_HEADERS_CUDA += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp)
   CONDITIONAL_COPIES += copy-cuda
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
-  KOKKOS_HEADERS_THREADS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp)
   CONDITIONAL_COPIES += copy-threads
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
-  KOKKOS_HEADERS_QTHREADS += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.hpp)
   CONDITIONAL_COPIES += copy-qthreads
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
-  KOKKOS_HEADERS_OPENMP += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp)
   CONDITIONAL_COPIES += copy-openmp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+  CONDITIONAL_COPIES += copy-rocm
+endif
+
 ifeq ($(KOKKOS_OS),CYGWIN)
   COPY_FLAG = -u
 endif
@@ -66,103 +59,7 @@ else
   KOKKOS_DEBUG_CMAKE = ON
 endif
 
-messages:
-	echo "Start Build"
-
-build-makefile-kokkos:
-	rm -f Makefile.kokkos
-	echo "#Global Settings used to generate this library" >> Makefile.kokkos
-	echo "KOKKOS_PATH = $(PREFIX)" >> Makefile.kokkos
-	echo "KOKKOS_DEVICES = $(KOKKOS_DEVICES)" >> Makefile.kokkos
-	echo "KOKKOS_ARCH = $(KOKKOS_ARCH)" >> Makefile.kokkos
-	echo "KOKKOS_DEBUG = $(KOKKOS_DEBUG)" >> Makefile.kokkos
-	echo "KOKKOS_USE_TPLS = $(KOKKOS_USE_TPLS)" >> Makefile.kokkos
-	echo "KOKKOS_CXX_STANDARD = $(KOKKOS_CXX_STANDARD)" >> Makefile.kokkos
-	echo "KOKKOS_OPTIONS = $(KOKKOS_OPTIONS)" >> Makefile.kokkos
-	echo "KOKKOS_CUDA_OPTIONS = $(KOKKOS_CUDA_OPTIONS)" >> Makefile.kokkos
-	echo "CXX ?= $(CXX)" >> Makefile.kokkos
-	echo "NVCC_WRAPPER ?= $(PREFIX)/bin/nvcc_wrapper" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos
-	echo "#Source and Header files of Kokkos relative to KOKKOS_PATH" >> Makefile.kokkos
-	echo "KOKKOS_HEADERS = $(KOKKOS_HEADERS)" >> Makefile.kokkos
-	echo "KOKKOS_SRC = $(KOKKOS_SRC)" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos
-	echo "#Variables used in application Makefiles" >> Makefile.kokkos
-	echo "KOKKOS_CPP_DEPENDS = $(KOKKOS_CPP_DEPENDS)" >> Makefile.kokkos
-	echo "KOKKOS_CXXFLAGS = $(KOKKOS_CXXFLAGS)" >> Makefile.kokkos
-	echo "KOKKOS_CPPFLAGS = $(KOKKOS_CPPFLAGS)" >> Makefile.kokkos
-	echo "KOKKOS_LINK_DEPENDS  = $(KOKKOS_LINK_DEPENDS)" >> Makefile.kokkos
-	echo "KOKKOS_LIBS = $(KOKKOS_LIBS)" >> Makefile.kokkos
-	echo "KOKKOS_LDFLAGS = $(KOKKOS_LDFLAGS)" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos
-	echo "#Internal settings which need to propagated for Kokkos examples" >> Makefile.kokkos
-	echo "KOKKOS_INTERNAL_USE_CUDA = ${KOKKOS_INTERNAL_USE_CUDA}" >> Makefile.kokkos
-	echo "KOKKOS_INTERNAL_USE_QTHREADS = ${KOKKOS_INTERNAL_USE_QTHREADS}" >> Makefile.kokkos
-	echo "KOKKOS_INTERNAL_USE_OPENMP = ${KOKKOS_INTERNAL_USE_OPENMP}" >> Makefile.kokkos
-	echo "KOKKOS_INTERNAL_USE_PTHREADS = ${KOKKOS_INTERNAL_USE_PTHREADS}" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos
-	echo "#Fake kokkos-clean target" >> Makefile.kokkos
-	echo "kokkos-clean:" >> Makefile.kokkos
-	echo "" >> Makefile.kokkos
-	sed \
-		-e 's|$(KOKKOS_PATH)/core/src|$(PREFIX)/include|g' \
-		-e 's|$(KOKKOS_PATH)/containers/src|$(PREFIX)/include|g' \
-		-e 's|$(KOKKOS_PATH)/algorithms/src|$(PREFIX)/include|g' \
-		-e 's|-L$(PWD)|-L$(PREFIX)/lib|g' \
-		-e 's|= libkokkos.a|= $(PREFIX)/lib/libkokkos.a|g' \
-		-e 's|= KokkosCore_config.h|= $(PREFIX)/include/KokkosCore_config.h|g' Makefile.kokkos \
-		> Makefile.kokkos.tmp
-	mv -f Makefile.kokkos.tmp Makefile.kokkos
-
-build-cmake-kokkos:
-	rm -f kokkos.cmake
-	echo "#Global Settings used to generate this library" >> kokkos.cmake
-	echo "set(KOKKOS_PATH $(PREFIX) CACHE PATH \"Kokkos installation path\")" >> kokkos.cmake
-	echo "set(KOKKOS_DEVICES $(KOKKOS_DEVICES) CACHE STRING \"Kokkos devices list\")" >> kokkos.cmake
-	echo "set(KOKKOS_ARCH $(KOKKOS_ARCH) CACHE STRING \"Kokkos architecture flags\")" >> kokkos.cmake
-	echo "set(KOKKOS_DEBUG $(KOKKOS_DEBUG_CMAKE) CACHE BOOL \"Kokkos debug enabled ?)\")" >> kokkos.cmake
-	echo "set(KOKKOS_USE_TPLS $(KOKKOS_USE_TPLS) CACHE STRING \"Kokkos templates list\")" >> kokkos.cmake
-	echo "set(KOKKOS_CXX_STANDARD $(KOKKOS_CXX_STANDARD) CACHE STRING \"Kokkos C++ standard\")" >> kokkos.cmake
-	echo "set(KOKKOS_OPTIONS $(KOKKOS_OPTIONS) CACHE STRING \"Kokkos options\")" >> kokkos.cmake
-	echo "set(KOKKOS_CUDA_OPTIONS $(KOKKOS_CUDA_OPTIONS) CACHE STRING \"Kokkos Cuda options\")" >> kokkos.cmake
-	echo "if(NOT $ENV{CXX})" >> kokkos.cmake
-	echo '  message(WARNING "You are currently using compiler $${CMAKE_CXX_COMPILER} while Kokkos was built with $(CXX) ; make sure this is the behavior you intended to be.")' >> kokkos.cmake
-	echo "endif()" >> kokkos.cmake
-	echo "if(NOT DEFINED ENV{NVCC_WRAPPER})" >> kokkos.cmake
-	echo "  set(NVCC_WRAPPER \"$(NVCC_WRAPPER)\" CACHE FILEPATH \"Path to command nvcc_wrapper\")" >> kokkos.cmake
-	echo "else()" >> kokkos.cmake
-	echo '  set(NVCC_WRAPPER $$ENV{NVCC_WRAPPER} CACHE FILEPATH "Path to command nvcc_wrapper")' >> kokkos.cmake
-	echo "endif()" >> kokkos.cmake
-	echo "" >> kokkos.cmake
-	echo "#Source and Header files of Kokkos relative to KOKKOS_PATH" >> kokkos.cmake
-	echo "set(KOKKOS_HEADERS \"$(KOKKOS_HEADERS)\" CACHE STRING \"Kokkos headers list\")" >> kokkos.cmake
-	echo "set(KOKKOS_SRC \"$(KOKKOS_SRC)\" CACHE STRING \"Kokkos source list\")" >> kokkos.cmake
-	echo "" >> kokkos.cmake
-	echo "#Variables used in application Makefiles" >> kokkos.cmake
-	echo "set(KOKKOS_CPP_DEPENDS \"$(KOKKOS_CPP_DEPENDS)\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_CXXFLAGS \"$(KOKKOS_CXXFLAGS)\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_CPPFLAGS \"$(KOKKOS_CPPFLAGS)\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_LINK_DEPENDS \"$(KOKKOS_LINK_DEPENDS)\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_LIBS \"$(KOKKOS_LIBS)\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_LDFLAGS \"$(KOKKOS_LDFLAGS)\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "" >> kokkos.cmake
-	echo "#Internal settings which need to propagated for Kokkos examples" >> kokkos.cmake
-	echo "set(KOKKOS_INTERNAL_USE_CUDA \"${KOKKOS_INTERNAL_USE_CUDA}\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_INTERNAL_USE_OPENMP \"${KOKKOS_INTERNAL_USE_OPENMP}\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "set(KOKKOS_INTERNAL_USE_PTHREADS \"${KOKKOS_INTERNAL_USE_PTHREADS}\" CACHE STRING \"\")" >> kokkos.cmake
-	echo "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_PTHREADS)" >> kokkos.cmake
-	echo "" >> kokkos.cmake
-	sed \
-		-e 's|$(KOKKOS_PATH)/core/src|$(PREFIX)/include|g' \
-	 	-e 's|$(KOKKOS_PATH)/containers/src|$(PREFIX)/include|g' \
-	 	-e 's|$(KOKKOS_PATH)/algorithms/src|$(PREFIX)/include|g' \
-	 	-e 's|-L$(PWD)|-L$(PREFIX)/lib|g' \
-	 	-e 's|= libkokkos.a|= $(PREFIX)/lib/libkokkos.a|g' \
-	 	-e 's|= KokkosCore_config.h|= $(PREFIX)/include/KokkosCore_config.h|g' kokkos.cmake \
-	 	> kokkos.cmake.tmp
-	mv -f kokkos.cmake.tmp kokkos.cmake
-
-build-lib: build-makefile-kokkos build-cmake-kokkos $(KOKKOS_LINK_DEPENDS)
+build-lib: $(KOKKOS_LINK_DEPENDS)
 
 mkdir:
 	mkdir -p $(PREFIX)
@@ -187,14 +84,18 @@ copy-openmp: mkdir
 	mkdir -p $(PREFIX)/include/OpenMP
 	cp $(COPY_FLAG) $(KOKKOS_HEADERS_OPENMP) $(PREFIX)/include/OpenMP
 
-install: mkdir $(CONDITIONAL_COPIES) build-lib
+copy-rocm: mkdir
+	mkdir -p $(PREFIX)/include/ROCm
+	cp $(COPY_FLAG) $(KOKKOS_HEADERS_ROCM) $(PREFIX)/include/ROCm
+
+install: mkdir $(CONDITIONAL_COPIES) build-lib generate_build_settings
 	cp $(COPY_FLAG) $(NVCC_WRAPPER) $(PREFIX)/bin
 	cp $(COPY_FLAG) $(KOKKOS_HEADERS_INCLUDE) $(PREFIX)/include
 	cp $(COPY_FLAG) $(KOKKOS_HEADERS_INCLUDE_IMPL) $(PREFIX)/include/impl
-	cp $(COPY_FLAG) Makefile.kokkos $(PREFIX)
-	cp $(COPY_FLAG) kokkos.cmake $(PREFIX)
+	cp $(COPY_FLAG) $(KOKKOS_MAKEFILE)  $(PREFIX)
+	cp $(COPY_FLAG) $(KOKKOS_CMAKEFILE)  $(PREFIX)
 	cp $(COPY_FLAG) libkokkos.a $(PREFIX)/lib
-	cp $(COPY_FLAG) KokkosCore_config.h $(PREFIX)/include
+	cp $(COPY_FLAG) $(KOKKOS_CONFIG_HEADER) $(PREFIX)/include
 
 clean: kokkos-clean
-	rm -f Makefile.kokkos
+	rm -f $(KOKKOS_MAKEFILE) $(KOKKOS_CMAKEFILE) 
diff --git a/lib/kokkos/core/src/Makefile.generate_build_files b/lib/kokkos/core/src/Makefile.generate_build_files
new file mode 100644
index 0000000000..d55967f84f
--- /dev/null
+++ b/lib/kokkos/core/src/Makefile.generate_build_files
@@ -0,0 +1,100 @@
+# This file is responsible for generating files which will be used 
+# by build system (make and cmake) in scenarios where the kokkos library
+# gets installed before building the app 
+
+# These files are generated by this makefile
+KOKKOS_MAKEFILE=Makefile.kokkos
+KOKKOS_CMAKEFILE=kokkos_generated_settings.cmake
+
+ifeq ($(KOKKOS_DEBUG),"no")
+  KOKKOS_DEBUG_CMAKE = OFF
+else
+  KOKKOS_DEBUG_CMAKE = ON
+endif
+
+# Functions for generating makefile and cmake file
+# In calling these routines, do not put space after ,
+# e.g., $(call kokkos_append_var,KOKKOS_PATH,$(PREFIX))
+kokkos_append_makefile = echo $1 >> $(KOKKOS_MAKEFILE)
+kokkos_append_cmakefile = echo $1 >> $(KOKKOS_CMAKEFILE)
+
+kokkos_setvar_cmakefile = echo set\($1 $2\) >> $(KOKKOS_CMAKEFILE)
+kokkos_setlist_cmakefile = echo set\($1 \"$2\"\) >> $(KOKKOS_CMAKEFILE)
+
+kokkos_appendvar_makefile = echo $1 = $($(1)) >> $(KOKKOS_MAKEFILE)
+kokkos_appendvar2_makefile = echo $1 ?= $($(1)) >> $(KOKKOS_MAKEFILE)
+kokkos_appendvar_cmakefile = echo set\($1 $($(1)) CACHE $2 FORCE\) >> $(KOKKOS_CMAKEFILE)
+kokkos_appendval_makefile = echo $1 = $2 >> $(KOKKOS_MAKEFILE)
+kokkos_appendval_cmakefile = echo set\($1 $2 CACHE $3 FORCE\) >> $(KOKKOS_CMAKEFILE)
+
+kokkos_append_string = $(call kokkos_append_makefile,$1); $(call kokkos_append_cmakefile,$1)
+kokkos_append_var = $(call kokkos_appendvar_makefile,$1); $(call kokkos_appendvar_cmakefile,$1,$2)
+kokkos_append_var2 = $(call kokkos_appendvar2_makefile,$1); $(call kokkos_appendvar_cmakefile,$1,$2)
+kokkos_append_varval = $(call kokkos_appendval_makefile,$1,$2); $(call kokkos_appendval_cmakefile,$1,$2,$3)
+
+generate_build_settings: $(KOKKOS_CONFIG_HEADER)
+	@rm -f $(KOKKOS_MAKEFILE)
+	@rm -f $(KOKKOS_CMAKEFILE)
+	@$(call kokkos_append_string, "#Global Settings used to generate this library")
+	@$(call kokkos_append_varval,KOKKOS_PATH,$(KOKKOS_INSTALL_PATH),'FILEPATH "Kokkos installation path"')
+	@$(call kokkos_append_var,KOKKOS_DEVICES,'STRING "Kokkos devices list"')
+	@$(call kokkos_append_var,KOKKOS_ARCH,'STRING "Kokkos architecture flags"')
+	@$(call kokkos_appendvar_makefile,KOKKOS_DEBUG)
+	@$(call kokkos_appendvar_cmakefile,KOKKOS_DEBUG_CMAKE,'BOOL "Kokkos debug enabled ?"')
+	@$(call kokkos_append_var,KOKKOS_USE_TPLS,'STRING "Kokkos templates list"')
+	@$(call kokkos_append_var,KOKKOS_CXX_STANDARD,'STRING "Kokkos C++ standard"')
+	@$(call kokkos_append_var,KOKKOS_OPTIONS,'STRING "Kokkos options"')
+	@$(call kokkos_append_var,KOKKOS_CUDA_OPTIONS,'STRING "Kokkos Cuda options"')
+	@$(call kokkos_appendvar2,CXX,'KOKKOS C++ Compiler')
+	@$(call kokkos_append_cmakefile,"if(NOT DEFINED ENV{NVCC_WRAPPER})")
+	@$(call kokkos_append_var2,NVCC_WRAPPER,'FILEPATH "Path to command nvcc_wrapper"')
+	@$(call kokkos_append_cmakefile,"else()")
+	@$(call kokkos_append_cmakefile,'  set(NVCC_WRAPPER $$ENV{NVCC_WRAPPER} CACHE FILEPATH "Path to command nvcc_wrapper")')
+	@$(call kokkos_append_cmakefile,"endif()")
+	@$(call kokkos_append_string,"")
+	@$(call kokkos_append_string,"#Source and Header files of Kokkos relative to KOKKOS_PATH")
+	@$(call kokkos_append_var,KOKKOS_HEADERS,'STRING "Kokkos headers list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_IMPL,'STRING "Kokkos headers impl list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_CUDA,'STRING "Kokkos headers Cuda list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_OPENMP,'STRING "Kokkos headers OpenMP list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_ROCM,'STRING "Kokkos headers ROCm list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_THREADS,'STRING "Kokkos headers Threads list"')
+	@$(call kokkos_append_var,KOKKOS_HEADERS_QTHREADS,'STRING "Kokkos headers QThreads list"')
+	@$(call kokkos_append_var,KOKKOS_SRC,'STRING "Kokkos source list"')
+	@$(call kokkos_append_string,"")
+	@$(call kokkos_append_string,"#Variables used in application Makefiles")
+	@$(call kokkos_append_var,KOKKOS_OS,'STRING ""')  # This was not in original cmake gen
+	@$(call kokkos_append_var,KOKKOS_CPP_DEPENDS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_LINK_DEPENDS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_CXXFLAGS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_CPPFLAGS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_LDFLAGS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_LIBS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_EXTRA_LIBS,'STRING ""')
+	@$(call kokkos_append_string,"")
+	@$(call kokkos_append_string,"#Internal settings which need to propagated for Kokkos examples")
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_CUDA,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_OPENMP,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_PTHREADS,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_ROCM,'STRING ""')
+	@$(call kokkos_append_var,KOKKOS_INTERNAL_USE_QTHREADS,'STRING ""') # Not in original cmake gen
+	@$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_PTHREADS)")
+	@$(call kokkos_append_makefile,"")
+	@$(call kokkos_append_makefile,"#Fake kokkos-clean target")
+	@$(call kokkos_append_makefile,"kokkos-clean:")
+	@$(call kokkos_append_makefile,"")
+	@sed \
+		-e 's|$(KOKKOS_PATH)/core/src|$(PREFIX)/include|g' \
+		-e 's|$(KOKKOS_PATH)/containers/src|$(PREFIX)/include|g' \
+		-e 's|$(KOKKOS_PATH)/algorithms/src|$(PREFIX)/include|g' \
+		-e 's|-L$(PWD)|-L$(PREFIX)/lib|g' \
+		-e 's|= libkokkos.a|= $(PREFIX)/lib/libkokkos.a|g' \
+		-e 's|= $(KOKKOS_CONFIG_HEADER)|= $(PREFIX)/include/$(KOKKOS_CONFIG_HEADER)|g' $(KOKKOS_MAKEFILE) \
+		> $(KOKKOS_MAKEFILE).tmp
+	@mv -f $(KOKKOS_MAKEFILE).tmp $(KOKKOS_MAKEFILE)
+	@$(call kokkos_setvar_cmakefile,KOKKOS_CXX_FLAGS,$(KOKKOS_CXXFLAGS))
+	@$(call kokkos_setvar_cmakefile,KOKKOS_CPP_FLAGS,$(KOKKOS_CPPFLAGS))
+	@$(call kokkos_setvar_cmakefile,KOKKOS_LD_FLAGS,$(KOKKOS_LDFLAGS))
+	@$(call kokkos_setlist_cmakefile,KOKKOS_LIBS_LIST,$(KOKKOS_LIBS))
+	@$(call kokkos_setlist_cmakefile,KOKKOS_EXTRA_LIBS_LIST,$(KOKKOS_EXTRA_LIBS))
+
diff --git a/lib/kokkos/core/src/Makefile.generate_header_lists b/lib/kokkos/core/src/Makefile.generate_header_lists
new file mode 100644
index 0000000000..cd308bf8f4
--- /dev/null
+++ b/lib/kokkos/core/src/Makefile.generate_header_lists
@@ -0,0 +1,28 @@
+# Build a List of Header Files
+
+KOKKOS_HEADERS_INCLUDE       = $(wildcard $(KOKKOS_PATH)/core/src/*.hpp)
+KOKKOS_HEADERS_INCLUDE_IMPL  = $(wildcard $(KOKKOS_PATH)/core/src/impl/*.hpp)
+KOKKOS_HEADERS_INCLUDE      += $(wildcard $(KOKKOS_PATH)/containers/src/*.hpp)
+KOKKOS_HEADERS_INCLUDE_IMPL += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.hpp)
+KOKKOS_HEADERS_INCLUDE      += $(wildcard $(KOKKOS_PATH)/algorithms/src/*.hpp)
+
+ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+  KOKKOS_HEADERS_CUDA += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp)
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
+  KOKKOS_HEADERS_THREADS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp)
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
+  KOKKOS_HEADERS_QTHREADS += $(wildcard $(KOKKOS_PATH)/core/src/Qthreads/*.hpp)
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
+  KOKKOS_HEADERS_OPENMP += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp)
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+  KOKKOS_HEADERS_ROCM += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp)
+endif
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
index 4e0ea93920..ed19a248a6 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
@@ -45,75 +45,100 @@
 #if defined( KOKKOS_ENABLE_OPENMP )
 
 #include 
+#include 
+
 #include 
 #include 
 #include 
+
 #include 
+
 #include 
-#include 
 #include 
 #include 
 
 
 namespace Kokkos {
 namespace Impl {
-namespace {
 
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel();
+int g_openmp_hardware_max_threads = 1;
 
-int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
+__thread int t_openmp_hardware_id = 0;
+__thread Impl::OpenMPExec * t_openmp_instance = nullptr;
 
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel()
+void OpenMPExec::validate_partition( const int nthreads
+                                   , int & num_partitions
+                                   , int & partition_size
+                                  )
 {
-#ifndef __CUDA_ARCH__
-  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
-#else
-  return 0;
-#endif
+  if (nthreads == 1) {
+    num_partitions = 1;
+    partition_size = 1;
+  }
+  else if( num_partitions < 1 && partition_size < 1) {
+    int idle = nthreads;
+    for (int np = 2; np <= nthreads ; ++np) {
+      for (int ps = 1; ps <= nthreads/np; ++ps) {
+        if (nthreads - np*ps < idle) {
+          idle = nthreads - np*ps;
+          num_partitions = np;
+          partition_size = ps;
+        }
+        if (idle == 0) {
+          break;
+        }
+      }
+    }
+  }
+  else if( num_partitions < 1 && partition_size > 0 ) {
+    if ( partition_size <= nthreads ) {
+      num_partitions = nthreads / partition_size;
+    }
+    else {
+      num_partitions = 1;
+      partition_size = nthreads;
+    }
+  }
+  else if( num_partitions > 0 && partition_size < 1 ) {
+    if ( num_partitions <= nthreads ) {
+      partition_size = nthreads / num_partitions;
+    }
+    else {
+      num_partitions = nthreads;
+      partition_size = 1;
+    }
+  }
+  else if ( num_partitions * partition_size > nthreads ) {
+    int idle = nthreads;
+    const int NP = num_partitions;
+    const int PS = partition_size;
+    for (int np = NP; np > 0; --np) {
+      for (int ps = PS; ps > 0; --ps) {
+        if (  (np*ps <= nthreads)
+           && (nthreads - np*ps < idle) ) {
+          idle = nthreads - np*ps;
+          num_partitions = np;
+          partition_size = ps;
+        }
+        if (idle == 0) {
+          break;
+        }
+      }
+    }
+  }
+
 }
 
-bool s_using_hwloc = false;
-
-} // namespace
-} // namespace Impl
-} // namespace Kokkos
-
-
-namespace Kokkos {
-namespace Impl {
-
-int OpenMPExec::m_map_rank[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
-
-int OpenMPExec::m_pool_topo[ 4 ] = { 0 };
-
-HostThreadTeamData * OpenMPExec::m_pool[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
-
-void OpenMPExec::verify_is_process( const char * const label )
+void OpenMPExec::verify_is_master( const char * const label )
 {
-  if ( omp_in_parallel() ) {
+  if ( !t_openmp_instance )
+  {
     std::string msg( label );
-    msg.append( " ERROR: in parallel" );
+    msg.append( " ERROR: in parallel or not initialized" );
     Kokkos::Impl::throw_runtime_exception( msg );
   }
 }
 
-void OpenMPExec::verify_initialized( const char * const label )
-{
-  if ( 0 == m_pool[0] ) {
-    std::string msg( label );
-    msg.append( " ERROR: not initialized" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-  if ( omp_get_max_threads() != Kokkos::OpenMP::thread_pool_size(0) ) {
-    std::string msg( label );
-    msg.append( " ERROR: Initialized but threads modified inappropriately" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-}
 
 } // namespace Impl
 } // namespace Kokkos
@@ -133,11 +158,11 @@ void OpenMPExec::clear_thread_data()
   const int old_alloc_bytes =
     m_pool[0] ? ( member_bytes + m_pool[0]->scratch_bytes() ) : 0 ;
 
-  Kokkos::HostSpace space ;
+  OpenMP::memory_space space ;
 
-#pragma omp parallel
+  #pragma omp parallel num_threads( m_pool_size )
   {
-    const int rank = m_map_rank[ omp_get_thread_num() ];
+    const int rank = omp_get_thread_num();
 
     if ( 0 != m_pool[rank] ) {
 
@@ -189,13 +214,13 @@ void OpenMPExec::resize_thread_data( size_t pool_reduce_bytes
                                       , team_shared_bytes
                                       , thread_local_bytes );
 
-    const int pool_size = omp_get_max_threads();
+    OpenMP::memory_space space ;
 
-    Kokkos::HostSpace space ;
+    memory_fence();
 
-#pragma omp parallel
+    #pragma omp parallel num_threads(m_pool_size)
     {
-      const int rank = m_map_rank[ omp_get_thread_num() ];
+      const int rank = omp_get_thread_num();
 
       if ( 0 != m_pool[rank] ) {
 
@@ -214,11 +239,14 @@ void OpenMPExec::resize_thread_data( size_t pool_reduce_bytes
                       , pool_reduce_bytes
                       , team_reduce_bytes
                       , team_shared_bytes
-                      , thread_local_bytes );
+                      , thread_local_bytes
+                      );
+
+      memory_fence();
     }
 /* END #pragma omp parallel */
 
-    HostThreadTeamData::organize_pool( m_pool , pool_size );
+    HostThreadTeamData::organize_pool( m_pool , m_pool_size );
   }
 }
 
@@ -232,16 +260,8 @@ namespace Kokkos {
 
 //----------------------------------------------------------------------------
 
-int OpenMP::is_initialized()
-{ return 0 != Impl::OpenMPExec::m_pool[0]; }
-
-void OpenMP::initialize( unsigned thread_count ,
-                         unsigned use_numa_count ,
-                         unsigned use_cores_per_numa )
+int OpenMP::get_current_max_threads() noexcept
 {
-  // Before any other call to OMP query the maximum number of threads
-  // and save the value for re-initialization unit testing.
-
   // Using omp_get_max_threads(); is problematic in conjunction with
   // Hwloc on Intel (essentially an initial call to the OpenMP runtime
   // without a parallel region before will set a process mask for a single core
@@ -250,117 +270,106 @@ void OpenMP::initialize( unsigned thread_count ,
   // the thread masks. The intend seems to be to make serial code run fast, if you
   // compile with OpenMP enabled but don't actually use parallel regions or so
   // static int omp_max_threads = omp_get_max_threads();
-  int nthreads = 0;
+
+  int count = 0;
   #pragma omp parallel
   {
     #pragma omp atomic
-    nthreads++;
+     ++count;
   }
+  return count;
+}
 
-  static int omp_max_threads = nthreads;
-
-  const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
-
-  bool thread_spawn_failed = false ;
-
-  if ( ! is_initialized ) {
-
-    // Use hwloc thread pinning if concerned with locality.
-    // If spreading threads across multiple NUMA regions.
-    // If hyperthreading is enabled.
-    Impl::s_using_hwloc = hwloc::available() && (
-                            ( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
-                            ( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
-
-    std::pair threads_coord[ Impl::OpenMPExec::MAX_THREAD_COUNT ];
-
-    // If hwloc available then use it's maximum value.
-
-    if ( thread_count == 0 ) {
-      thread_count = Impl::s_using_hwloc
-      ? Kokkos::hwloc::get_available_numa_count() *
-        Kokkos::hwloc::get_available_cores_per_numa() *
-        Kokkos::hwloc::get_available_threads_per_core()
-      : omp_max_threads ;
-    }
-
-    if(Impl::s_using_hwloc)
-      hwloc::thread_mapping( "Kokkos::OpenMP::initialize" ,
-                           false /* do not allow asynchronous */ ,
-                           thread_count ,
-                           use_numa_count ,
-                           use_cores_per_numa ,
-                           threads_coord );
-
-    // Spawn threads:
-
-    omp_set_num_threads( thread_count );
-
-    // Verify OMP interaction:
-    if ( int(thread_count) != omp_get_max_threads() ) {
-      thread_spawn_failed = true ;
-    }
-
-    // Verify spawning and bind threads:
-#pragma omp parallel
-    {
-#pragma omp critical
-      {
-        if ( int(thread_count) != omp_get_num_threads() ) {
-          thread_spawn_failed = true ;
-        }
-
-        // Call to 'bind_this_thread' is not thread safe so place this whole block in a critical region.
-        // Call to 'new' may not be thread safe as well.
-
-        const unsigned omp_rank    = omp_get_thread_num();
-        const unsigned thread_r    = Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads()
-                                   ? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord )
-                                   : omp_rank ;
-
-        Impl::OpenMPExec::m_map_rank[ omp_rank ] = thread_r ;
-      }
-/* END #pragma omp critical */
-    }
-/* END #pragma omp parallel */
-
-    if ( ! thread_spawn_failed ) {
-      Impl::OpenMPExec::m_pool_topo[0] = thread_count ;
-      Impl::OpenMPExec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
-      Impl::OpenMPExec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
-
-      // New, unified host thread team data:
-      {
-        size_t pool_reduce_bytes  =   32 * thread_count ;
-        size_t team_reduce_bytes  =   32 * thread_count ;
-        size_t team_shared_bytes  = 1024 * thread_count ;
-        size_t thread_local_bytes = 1024 ;
-
-        Impl::OpenMPExec::resize_thread_data( pool_reduce_bytes
-                                            , team_reduce_bytes
-                                            , team_shared_bytes
-                                            , thread_local_bytes
-                                            );
-      }
-    }
-  }
-
-  if ( is_initialized || thread_spawn_failed ) {
-    std::string msg("Kokkos::OpenMP::initialize ERROR");
-
-    if ( is_initialized ) { msg.append(" : already initialized"); }
-    if ( thread_spawn_failed ) { msg.append(" : failed spawning threads"); }
 
+void OpenMP::initialize( int thread_count )
+{
+  if ( omp_in_parallel() ) {
+    std::string msg("Kokkos::OpenMP::initialize ERROR : in parallel");
     Kokkos::Impl::throw_runtime_exception(msg);
   }
 
+  if ( Impl::t_openmp_instance )
+  {
+    finalize();
+  }
+
+  {
+    if ( Kokkos::show_warnings() && nullptr == std::getenv("OMP_PROC_BIND") ) {
+      printf("Kokkos::OpenMP::initialize WARNING: OMP_PROC_BIND environment variable not set\n");
+      printf("  In general, for best performance with OpenMP 4.0 or better set OMP_PROC_BIND=spread and OMP_PLACES=threads\n");
+      printf("  For best performance with OpenMP 3.1 set OMP_PROC_BIND=true\n");
+      printf("  For unit testing set OMP_PROC_BIND=false\n");
+    }
+
+    OpenMP::memory_space space ;
+
+    // Before any other call to OMP query the maximum number of threads
+    // and save the value for re-initialization unit testing.
+
+    Impl::g_openmp_hardware_max_threads = get_current_max_threads();
+
+    int process_num_threads = Impl::g_openmp_hardware_max_threads;
+
+    if ( Kokkos::hwloc::available() ) {
+      process_num_threads = Kokkos::hwloc::get_available_numa_count()
+                          * Kokkos::hwloc::get_available_cores_per_numa()
+                          * Kokkos::hwloc::get_available_threads_per_core();
+    }
+
+    // if thread_count  < 0, use g_openmp_hardware_max_threads;
+    // if thread_count == 0, set g_openmp_hardware_max_threads to process_num_threads
+    // if thread_count  > 0, set g_openmp_hardware_max_threads to thread_count
+    if (thread_count < 0 ) {
+      thread_count = Impl::g_openmp_hardware_max_threads;
+    }
+    else if( thread_count == 0 && Impl::g_openmp_hardware_max_threads != process_num_threads ) {
+      Impl::g_openmp_hardware_max_threads = process_num_threads;
+      omp_set_num_threads(Impl::g_openmp_hardware_max_threads);
+    }
+    else {
+      if( Kokkos::show_warnings() && thread_count > process_num_threads ) {
+        printf( "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores.\n");
+        printf( "  process threads available : %3d,  requested thread : %3d\n", process_num_threads, thread_count );
+      }
+      Impl::g_openmp_hardware_max_threads = thread_count;
+      omp_set_num_threads(Impl::g_openmp_hardware_max_threads);
+    }
+
+    // setup thread local
+    #pragma omp parallel num_threads(Impl::g_openmp_hardware_max_threads)
+    {
+      Impl::t_openmp_instance = nullptr;
+      Impl::t_openmp_hardware_id = omp_get_thread_num();
+      Impl::SharedAllocationRecord< void, void >::tracking_enable();
+    }
+
+    void * const ptr = space.allocate( sizeof(Impl::OpenMPExec) );
+
+    Impl::t_openmp_instance = new (ptr) Impl::OpenMPExec( Impl::g_openmp_hardware_max_threads );
+
+    // New, unified host thread team data:
+    {
+      size_t pool_reduce_bytes  =   32 * thread_count ;
+      size_t team_reduce_bytes  =   32 * thread_count ;
+      size_t team_shared_bytes  = 1024 * thread_count ;
+      size_t thread_local_bytes = 1024 ;
+
+      Impl::t_openmp_instance->resize_thread_data( pool_reduce_bytes
+                                                 , team_reduce_bytes
+                                                 , team_shared_bytes
+                                                 , thread_local_bytes
+                                                 );
+    }
+  }
+
+
   // Check for over-subscription
-  //if( Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node() ) {
-  //  std::cout << "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
-  //  std::cout << "                                    Detected: " << Impl::processors_per_node() << " cores per node." << std::endl;
-  //  std::cout << "                                    Detected: " << Impl::mpi_ranks_per_node() << " MPI_ranks per node." << std::endl;
-  //  std::cout << "                                    Requested: " << thread_count << " threads per process." << std::endl;
-  //}
+  if( Kokkos::show_warnings() && (Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node()) ) {
+    std::cout << "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
+    std::cout << "                                    Detected: " << Impl::processors_per_node() << " cores per node." << std::endl;
+    std::cout << "                                    Detected: " << Impl::mpi_ranks_per_node() << " MPI_ranks per node." << std::endl;
+    std::cout << "                                    Requested: " << thread_count << " threads per process." << std::endl;
+  }
   // Init the array for used for arbitrarily sized atomics
   Impl::init_lock_array_host_space();
 
@@ -373,20 +382,38 @@ void OpenMP::initialize( unsigned thread_count ,
 
 void OpenMP::finalize()
 {
-  Impl::OpenMPExec::verify_initialized( "OpenMP::finalize" );
-  Impl::OpenMPExec::verify_is_process( "OpenMP::finalize" );
+  if ( omp_in_parallel() )
+  {
+    std::string msg("Kokkos::OpenMP::finalize ERROR ");
+    if( !Impl::t_openmp_instance ) msg.append(": not initialized");
+    if( omp_in_parallel() ) msg.append(": in parallel");
+    Kokkos::Impl::throw_runtime_exception(msg);
+  }
 
-  // New, unified host thread team data:
-  Impl::OpenMPExec::clear_thread_data();
+  if ( Impl::t_openmp_instance ) {
 
-  Impl::OpenMPExec::m_pool_topo[0] = 0 ;
-  Impl::OpenMPExec::m_pool_topo[1] = 0 ;
-  Impl::OpenMPExec::m_pool_topo[2] = 0 ;
+    const int nthreads = Impl::t_openmp_instance->m_pool_size <= Impl::g_openmp_hardware_max_threads
+                       ? Impl::g_openmp_hardware_max_threads
+                       : Impl::t_openmp_instance->m_pool_size;
 
-  omp_set_num_threads(1);
+    using Exec = Impl::OpenMPExec;
+    Exec * instance = Impl::t_openmp_instance;
+    instance->~Exec();
 
-  if ( Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads() ) {
-    hwloc::unbind_this_thread();
+    OpenMP::memory_space space;
+    space.deallocate( instance, sizeof(Exec) );
+
+    #pragma omp parallel num_threads(nthreads)
+    {
+      Impl::t_openmp_hardware_id = 0;
+      Impl::t_openmp_instance    = nullptr;
+      Impl::SharedAllocationRecord< void, void >::tracking_disable();
+    }
+
+    // allow main thread to track
+    Impl::SharedAllocationRecord< void, void >::tracking_enable();
+
+    Impl::g_openmp_hardware_max_threads = 1;
   }
 
   #if defined(KOKKOS_ENABLE_PROFILING)
@@ -396,70 +423,48 @@ void OpenMP::finalize()
 
 //----------------------------------------------------------------------------
 
-void OpenMP::print_configuration( std::ostream & s , const bool detail )
+void OpenMP::print_configuration( std::ostream & s , const bool verbose )
 {
-  Impl::OpenMPExec::verify_is_process( "OpenMP::print_configuration" );
-
   s << "Kokkos::OpenMP" ;
 
-#if defined( KOKKOS_ENABLE_OPENMP )
-  s << " KOKKOS_ENABLE_OPENMP" ;
-#endif
-#if defined( KOKKOS_ENABLE_HWLOC )
-
-  const unsigned numa_count_       = Kokkos::hwloc::get_available_numa_count();
-  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
-  s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << threads_per_core << "]"
-    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
-    ;
-#endif
-
-  const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
+  const bool is_initialized =  Impl::t_openmp_instance != nullptr;
 
   if ( is_initialized ) {
-    const int numa_count      = Kokkos::Impl::OpenMPExec::m_pool_topo[0] / Kokkos::Impl::OpenMPExec::m_pool_topo[1] ;
-    const int core_per_numa   = Kokkos::Impl::OpenMPExec::m_pool_topo[1] / Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
-    const int thread_per_core = Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
+    Impl::OpenMPExec::verify_is_master( "OpenMP::print_configuration" );
+
+    const int numa_count      = 1;
+    const int core_per_numa   = Impl::g_openmp_hardware_max_threads;
+    const int thread_per_core = 1;
 
     s << " thread_pool_topology[ " << numa_count
       << " x " << core_per_numa
       << " x " << thread_per_core
       << " ]"
       << std::endl ;
-
-    if ( detail ) {
-      std::vector< std::pair > coord( Kokkos::Impl::OpenMPExec::m_pool_topo[0] );
-
-#pragma omp parallel
-      {
-#pragma omp critical
-        {
-          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
-        }
-/* END #pragma omp critical */
-      }
-/* END #pragma omp parallel */
-
-      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
-        s << "  thread omp_rank[" << i << "]"
-          << " kokkos_rank[" << Impl::OpenMPExec::m_map_rank[ i ] << "]"
-          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
-          << std::endl ;
-      }
-    }
   }
   else {
     s << " not initialized" << std::endl ;
   }
 }
 
+std::vector OpenMP::partition(...)
+{ return std::vector(1); }
+
+OpenMP OpenMP::create_instance(...) { return OpenMP(); }
+
+
+#if !defined( KOKKOS_DISABLE_DEPRECATED )
+
 int OpenMP::concurrency() {
-  return thread_pool_size(0);
+  return Impl::g_openmp_hardware_max_threads;
 }
 
-const char* OpenMP::name() { return "OpenMP"; }
+void OpenMP::initialize( int thread_count , int, int )
+{
+  initialize(thread_count);
+}
+
+#endif
 
 } // namespace Kokkos
 
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
index 75b7f5da4a..de84f6e59f 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
@@ -47,6 +47,10 @@
 #include 
 #if defined( KOKKOS_ENABLE_OPENMP )
 
+#if !defined(_OPENMP)
+#error "You enabled Kokkos OpenMP support without enabling OpenMP in the compiler!"
+#endif
+
 #include 
 
 #include 
@@ -54,6 +58,8 @@
 
 #include 
 
+#include 
+
 #include 
 #include 
 #include 
@@ -63,8 +69,14 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-namespace Kokkos {
-namespace Impl {
+namespace Kokkos { namespace Impl {
+
+class OpenMPExec;
+
+extern int g_openmp_hardware_max_threads;
+
+extern __thread int t_openmp_hardware_id;
+extern __thread OpenMPExec * t_openmp_instance;
 
 //----------------------------------------------------------------------------
 /** \brief  Data for OpenMP thread execution */
@@ -74,279 +86,280 @@ public:
 
   friend class Kokkos::OpenMP ;
 
-  enum { MAX_THREAD_COUNT = 4096 };
+  enum { MAX_THREAD_COUNT = 512 };
+
+  void clear_thread_data();
+
+  static void validate_partition( const int nthreads
+                                , int & num_partitions
+                                , int & partition_size
+                                );
 
 private:
+  OpenMPExec( int arg_pool_size )
+    : m_pool_size{ arg_pool_size }
+    , m_level{ omp_get_level() }
+    , m_pool()
+  {}
 
-  static int          m_pool_topo[ 4 ];
-  static int          m_map_rank[ MAX_THREAD_COUNT ];
+  ~OpenMPExec()
+  {
+    clear_thread_data();
+  }
 
-  static HostThreadTeamData * m_pool[ MAX_THREAD_COUNT ];
+  int m_pool_size;
+  int m_level;
 
-  static
-  void clear_thread_data();
+  HostThreadTeamData * m_pool[ MAX_THREAD_COUNT ];
 
 public:
 
-  // Topology of a cache coherent thread pool:
-  //   TOTAL = NUMA x GRAIN
-  //   pool_size( depth = 0 )
-  //   pool_size(0) = total number of threads
-  //   pool_size(1) = number of threads per NUMA
-  //   pool_size(2) = number of threads sharing finest grain memory hierarchy
+  static void verify_is_master( const char * const );
 
-  inline static
-  int pool_size( int depth = 0 ) { return m_pool_topo[ depth ]; }
-
-  static void finalize();
-
-  static void initialize( const unsigned team_count ,
-                          const unsigned threads_per_team ,
-                          const unsigned numa_count ,
-                          const unsigned cores_per_numa );
-
-  static void verify_is_process( const char * const );
-  static void verify_initialized( const char * const );
-
-
-  static
   void resize_thread_data( size_t pool_reduce_bytes
                          , size_t team_reduce_bytes
                          , size_t team_shared_bytes
                          , size_t thread_local_bytes );
 
-  inline static
-  HostThreadTeamData * get_thread_data() noexcept
-    { return m_pool[ m_map_rank[ omp_get_thread_num() ] ]; }
+  inline
+  HostThreadTeamData * get_thread_data() const noexcept
+  { return m_pool[ m_level == omp_get_level() ? 0 : omp_get_thread_num() ]; }
 
-  inline static
-  HostThreadTeamData * get_thread_data( int i ) noexcept
-    { return m_pool[i]; }
+  inline
+  HostThreadTeamData * get_thread_data( int i ) const noexcept
+  { return m_pool[i]; }
 };
 
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class ... Properties >
-class TeamPolicyInternal< Kokkos::OpenMP, Properties ... >: public PolicyTraits
-{
-public:
-
-  //! Tag this class as a kokkos execution policy
-  typedef TeamPolicyInternal      execution_policy ;
-
-  typedef PolicyTraits traits;
-
-  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
-    m_league_size = p.m_league_size;
-    m_team_size = p.m_team_size;
-    m_team_alloc = p.m_team_alloc;
-    m_team_iter = p.m_team_iter;
-    m_team_scratch_size[0] = p.m_team_scratch_size[0];
-    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
-    m_team_scratch_size[1] = p.m_team_scratch_size[1];
-    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
-    m_chunk_size = p.m_chunk_size;
-    return *this;
-  }
-
-  //----------------------------------------
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & ) {
-      int pool_size = traits::execution_space::thread_pool_size(1);
-      int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
-      return pool_size
-  inline static
-  int team_size_recommended( const FunctorType & )
-    { return traits::execution_space::thread_pool_size(2); }
-
-  template< class FunctorType >
-  inline static
-  int team_size_recommended( const FunctorType &, const int& )
-    { return traits::execution_space::thread_pool_size(2); }
-
-  //----------------------------------------
-
-private:
-
-  int m_league_size ;
-  int m_team_size ;
-  int m_team_alloc ;
-  int m_team_iter ;
-
-  size_t m_team_scratch_size[2];
-  size_t m_thread_scratch_size[2];
-
-  int m_chunk_size;
-
-  inline void init( const int league_size_request
-                  , const int team_size_request )
-    {
-      const int pool_size  = traits::execution_space::thread_pool_size(0);
-      const int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
-      const int team_max   = pool_size 0) {
-      if(!Impl::is_integral_power_of_two( m_chunk_size ))
-        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
-    }
-
-    int new_chunk_size = 1;
-    while(new_chunk_size*100*concurrency < m_league_size)
-      new_chunk_size *= 2;
-    if(new_chunk_size < 128) {
-      new_chunk_size = 1;
-      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
-        new_chunk_size*=2;
-    }
-    m_chunk_size = new_chunk_size;
-  }
-
-public:
-  typedef Impl::HostThreadTeamMember< Kokkos::OpenMP > member_type ;
-};
-} // namespace Impl
-
-} // namespace Kokkos
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
 
-inline
-bool OpenMP::in_parallel()
-{ return omp_in_parallel(); }
+inline OpenMP::OpenMP() noexcept
+{}
 
 inline
-int OpenMP::thread_pool_size( int depth )
+bool OpenMP::is_initialized() noexcept
+{ return Impl::t_openmp_instance != nullptr; }
+
+inline
+bool OpenMP::in_parallel( OpenMP const& ) noexcept
 {
-  return Impl::OpenMPExec::pool_size(depth);
+  //t_openmp_instance is only non-null on a master thread
+  return   !Impl::t_openmp_instance
+         || Impl::t_openmp_instance->m_level < omp_get_level()
+         ;
+}
+
+inline
+int OpenMP::thread_pool_size() noexcept
+{
+  return   OpenMP::in_parallel()
+         ? omp_get_num_threads()
+         : Impl::t_openmp_instance->m_pool_size
+         ;
 }
 
 KOKKOS_INLINE_FUNCTION
-int OpenMP::thread_pool_rank()
+int OpenMP::thread_pool_rank() noexcept
 {
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-  return Impl::OpenMPExec::m_map_rank[ omp_get_thread_num() ];
+  return Impl::t_openmp_instance ? 0 : omp_get_thread_num();
 #else
   return -1 ;
 #endif
 }
 
+inline
+void OpenMP::fence( OpenMP const& instance ) noexcept {}
+
+inline
+bool OpenMP::is_asynchronous( OpenMP const& instance ) noexcept
+{ return false; }
+
+template 
+void OpenMP::partition_master( F const& f
+                             , int num_partitions
+                             , int partition_size
+                             )
+{
+  if (omp_get_nested()) {
+    using Exec = Impl::OpenMPExec;
+
+    Exec * prev_instance = Impl::t_openmp_instance;
+
+    Exec::validate_partition( prev_instance->m_pool_size, num_partitions, partition_size );
+
+    OpenMP::memory_space space;
+
+    #pragma omp parallel num_threads(num_partitions)
+    {
+      void * const ptr = space.allocate( sizeof(Exec) );
+
+      Impl::t_openmp_instance = new (ptr) Exec( partition_size );
+
+      size_t pool_reduce_bytes  =   32 * partition_size ;
+      size_t team_reduce_bytes  =   32 * partition_size ;
+      size_t team_shared_bytes  = 1024 * partition_size ;
+      size_t thread_local_bytes = 1024 ;
+
+      Impl::t_openmp_instance->resize_thread_data( pool_reduce_bytes
+                                                 , team_reduce_bytes
+                                                 , team_shared_bytes
+                                                 , thread_local_bytes
+                                                 );
+
+      omp_set_num_threads(partition_size);
+      f( omp_get_thread_num(), omp_get_num_threads() );
+
+      Impl::t_openmp_instance->~Exec();
+      space.deallocate( Impl::t_openmp_instance, sizeof(Exec) );
+      Impl::t_openmp_instance = nullptr;
+    }
+
+    Impl::t_openmp_instance  = prev_instance;
+  }
+  else {
+    // nested openmp not enabled
+    f(0,1);
+  }
+}
+
+
+namespace Experimental {
+
+template<>
+class MasterLock
+{
+public:
+  void lock()     { omp_set_lock( &m_lock );   }
+  void unlock()   { omp_unset_lock( &m_lock ); }
+  bool try_lock() { return static_cast(omp_test_lock( &m_lock )); }
+
+  MasterLock()  { omp_init_lock( &m_lock ); }
+  ~MasterLock() { omp_destroy_lock( &m_lock ); }
+
+  MasterLock( MasterLock const& ) = delete;
+  MasterLock( MasterLock && )     = delete;
+  MasterLock & operator=( MasterLock const& ) = delete;
+  MasterLock & operator=( MasterLock && )     = delete;
+
+private:
+  omp_lock_t m_lock;
+
+};
+
+template<>
+class UniqueToken< OpenMP, UniqueTokenScope::Instance>
+{
+public:
+  using execution_space = OpenMP;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int size() const noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::OpenMP::thread_pool_size();
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int acquire() const  noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::OpenMP::thread_pool_rank();
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief release a value acquired by generate
+  KOKKOS_INLINE_FUNCTION
+  void release( int ) const noexcept {}
+};
+
+template<>
+class UniqueToken< OpenMP, UniqueTokenScope::Global>
+{
+public:
+  using execution_space = OpenMP;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int size() const noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::Impl::g_openmp_hardware_max_threads ;
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int acquire() const noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::Impl::t_openmp_hardware_id ;
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief release a value acquired by generate
+  KOKKOS_INLINE_FUNCTION
+  void release( int ) const noexcept {}
+};
+
+} // namespace Experimental
+
+
+#if !defined( KOKKOS_DISABLE_DEPRECATED )
+
+inline
+int OpenMP::thread_pool_size( int depth )
+{
+  return depth < 2
+         ? thread_pool_size()
+         : 1;
+}
+
+KOKKOS_INLINE_FUNCTION
+int OpenMP::hardware_thread_id() noexcept
+{
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  return Impl::t_openmp_hardware_id;
+#else
+  return -1 ;
+#endif
+}
+
+inline
+int OpenMP::max_hardware_threads() noexcept
+{
+  return Impl::g_openmp_hardware_max_threads;
+}
+
+#endif // KOKKOS_DISABLE_DEPRECATED
+
 } // namespace Kokkos
 
 #endif
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
index c47e0fc654..70115b4728 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
@@ -52,6 +52,8 @@
 #include 
 #include 
 
+#include 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
@@ -71,8 +73,9 @@ private:
   typedef typename Policy::WorkRange    WorkRange ;
   typedef typename Policy::member_type  Member ;
 
-  const FunctorType m_functor ;
-  const Policy      m_policy ;
+        OpenMPExec   * m_instance ;
+  const FunctorType    m_functor ;
+  const Policy         m_policy ;
 
   template< class TagType >
   inline static
@@ -110,16 +113,120 @@ private:
 public:
 
   inline void execute() const
+  {
+    enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
+         , Kokkos::Dynamic >::value
+         };
+
+    if ( OpenMP::in_parallel() ) {
+      exec_range< WorkTag >( m_functor
+                           , m_policy.begin()
+                           , m_policy.end() );
+    }
+    else {
+
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
+
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
+      {
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
+
+        data.set_work_partition( m_policy.end() - m_policy.begin()
+            , m_policy.chunk_size() );
+
+        if ( is_dynamic ) {
+          // Make sure work partition is set before stealing
+          if ( data.pool_rendezvous() ) data.pool_rendezvous_release();
+        }
+
+        std::pair range(0,0);
+
+        do {
+
+          range = is_dynamic ? data.get_work_stealing_chunk()
+            : data.get_work_partition();
+
+          ParallelFor::template
+            exec_range< WorkTag >( m_functor
+                , range.first  + m_policy.begin()
+                , range.second + m_policy.begin() );
+
+        } while ( is_dynamic && 0 <= range.first );
+      }
+    }
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , Policy arg_policy )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    {}
+};
+
+
+// MDRangePolicy impl
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::MDRangePolicy< Traits ... >
+                 , Kokkos::OpenMP
+                 >
+{
+private:
+
+  typedef Kokkos::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy         Policy ;
+  typedef typename MDRangePolicy::work_tag                  WorkTag ;
+
+  typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::member_type  Member ;
+
+  typedef typename Kokkos::Impl::HostIterateTile< MDRangePolicy, FunctorType, typename MDRangePolicy::work_tag, void > iterate_type;
+
+        OpenMPExec   * m_instance ;
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;  // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy 
+            , const FunctorType & functor
+            , const Member ibeg , const Member iend )
     {
+      #ifdef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
+      #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
+      #pragma ivdep
+      #endif
+      #endif
+      for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+        iterate_type( mdr_policy, functor )( iwork );
+      }
+    }
+
+public:
+
+  inline void execute() const
+  {
       enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
                                       , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
+    if ( OpenMP::in_parallel() ) {
+      ParallelFor::exec_range ( m_mdr_policy
+                              , m_functor
+                              , m_policy.begin()
+                              , m_policy.end() );
+    }
+    else {
 
-#pragma omp parallel
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
+
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         data.set_work_partition( m_policy.end() - m_policy.begin()
                                , m_policy.chunk_size() );
@@ -136,8 +243,8 @@ public:
           range = is_dynamic ? data.get_work_stealing_chunk()
                              : data.get_work_partition();
 
-          ParallelFor::template
-            exec_range< WorkTag >( m_functor
+          ParallelFor::exec_range( m_mdr_policy 
+                                 , m_functor
                                  , range.first  + m_policy.begin()
                                  , range.second + m_policy.begin() );
 
@@ -145,12 +252,15 @@ public:
       }
       // END #pragma omp parallel
     }
+  }
 
   inline
   ParallelFor( const FunctorType & arg_functor
-             , Policy arg_policy )
-    : m_functor( arg_functor )
-    , m_policy(  arg_policy )
+             , MDRangePolicy arg_policy )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
     {}
 };
 
@@ -182,19 +292,21 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
   // Static Assert WorkTag void if ReducerType not InvalidType
 
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
-  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTagFwd > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTagFwd > ValueJoin ;
 
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
 
-  const FunctorType   m_functor ;
-  const Policy        m_policy ;
-  const ReducerType   m_reducer ;
-  const pointer_type  m_result_ptr ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
+  const ReducerType    m_reducer;
+  const pointer_type   m_result_ptr;
 
   template< class TagType >
   inline static
@@ -228,21 +340,21 @@ public:
       enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
                                       , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_reduce");
 
       const size_t pool_reduce_bytes =
         Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
 
-      OpenMPExec::resize_thread_data( pool_reduce_bytes
+      m_instance->resize_thread_data( pool_reduce_bytes
                                     , 0 // team_reduce_bytes
                                     , 0 // team_shared_bytes
                                     , 0 // thread_local_bytes
                                     );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         data.set_work_partition( m_policy.end() - m_policy.begin()
                                , m_policy.chunk_size() );
@@ -271,19 +383,18 @@ public:
 
         } while ( is_dynamic && 0 <= range.first );
       }
-// END #pragma omp parallel
 
       // Reduction:
 
-      const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
+      const pointer_type ptr = pointer_type( m_instance->get_thread_data(0)->pool_reduce_local() );
 
-      for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
+      for ( int i = 1 ; i < pool_size ; ++i ) {
         ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
                        , ptr
-                       , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
+                       , m_instance->get_thread_data(i)->pool_reduce_local() );
       }
 
-      Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
+      Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
 
       if ( m_result_ptr ) {
         const int n = Analysis::value_count( ReducerConditional::select(m_functor , m_reducer) );
@@ -303,7 +414,8 @@ public:
                            Kokkos::is_view< ViewType >::value &&
                            !Kokkos::is_reducer_type::value
                   ,void*>::type = NULL)
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( InvalidType() )
     , m_result_ptr(  arg_view.data() )
@@ -317,7 +429,8 @@ public:
   ParallelReduce( const FunctorType & arg_functor
                 , Policy       arg_policy
                 , const ReducerType& reducer )
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( reducer )
     , m_result_ptr(  reducer.view().data() )
@@ -329,6 +442,174 @@ public:
 
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::MDRangePolicy< Traits ...>
+                    , ReducerType
+                    , Kokkos::OpenMP
+                    >
+{
+private:
+
+  typedef Kokkos::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy         Policy ;
+
+  typedef typename MDRangePolicy::work_tag                  WorkTag ;
+  typedef typename Policy::WorkRange                        WorkRange ;
+  typedef typename Policy::member_type                      Member ;
+
+  typedef FunctorAnalysis< FunctorPatternInterface::REDUCE , Policy , FunctorType > Analysis ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
+
+  typedef typename ReducerTypeFwd::value_type ValueType; 
+
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTagFwd > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTagFwd > ValueJoin ;
+
+  typedef typename Analysis::pointer_type    pointer_type ;
+  typedef typename Analysis::reference_type  reference_type ;
+
+  using iterate_type = typename Kokkos::Impl::HostIterateTile< MDRangePolicy
+                                                                           , FunctorType
+                                                                           , WorkTag
+                                                                           , ValueType
+                                                                           >;
+
+        OpenMPExec   * m_instance ;
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;     // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy
+            , const FunctorType & functor
+            , const Member ibeg , const Member iend
+            , reference_type update )
+    {
+      for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+        iterate_type( mdr_policy, functor, update )( iwork );
+      }
+    }
+
+public:
+
+  inline void execute() const
+    {
+      enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
+                                      , Kokkos::Dynamic >::value };
+
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_reduce");
+
+      const size_t pool_reduce_bytes =
+        Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
+
+      m_instance->resize_thread_data( pool_reduce_bytes
+                                    , 0 // team_reduce_bytes
+                                    , 0 // team_shared_bytes
+                                    , 0 // thread_local_bytes
+                                    );
+
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
+      {
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
+
+        data.set_work_partition( m_policy.end() - m_policy.begin()
+                               , m_policy.chunk_size() );
+
+        if ( is_dynamic ) {
+          // Make sure work partition is set before stealing
+          if ( data.pool_rendezvous() ) data.pool_rendezvous_release();
+        }
+
+        reference_type update =
+          ValueInit::init( ReducerConditional::select(m_functor , m_reducer)
+                         , data.pool_reduce_local() );
+
+        std::pair range(0,0);
+
+        do {
+
+          range = is_dynamic ? data.get_work_stealing_chunk()
+                             : data.get_work_partition();
+
+          ParallelReduce::exec_range ( m_mdr_policy, m_functor
+                                     , range.first  + m_policy.begin()
+                                     , range.second + m_policy.begin()
+                                     , update );
+
+        } while ( is_dynamic && 0 <= range.first );
+      }
+// END #pragma omp parallel
+
+      // Reduction:
+
+      const pointer_type ptr = pointer_type( m_instance->get_thread_data(0)->pool_reduce_local() );
+
+      for ( int i = 1 ; i < pool_size ; ++i ) {
+        ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
+                       , ptr
+                       , m_instance->get_thread_data(i)->pool_reduce_local() );
+      }
+
+      Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
+
+      if ( m_result_ptr ) {
+        const int n = Analysis::value_count( ReducerConditional::select(m_functor , m_reducer) );
+
+        for ( int j = 0 ; j < n ; ++j ) { m_result_ptr[j] = ptr[j] ; }
+      }
+    }
+
+  //----------------------------------------
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ViewType    & arg_view
+                , typename std::enable_if<
+                           Kokkos::is_view< ViewType >::value &&
+                           !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( InvalidType() )
+    , m_result_ptr(  arg_view.data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ReducerType& reducer )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+
+};
+
 } // namespace Impl
 } // namespace Kokkos
 
@@ -361,8 +642,9 @@ private:
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
 
-  const FunctorType   m_functor ;
-  const Policy        m_policy ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
 
   template< class TagType >
   inline static
@@ -394,23 +676,23 @@ public:
   inline
   void execute() const
     {
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_scan");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_scan");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_scan");
 
       const int    value_count       = Analysis::value_count( m_functor );
       const size_t pool_reduce_bytes = 2 * Analysis::value_size( m_functor );
 
-      OpenMPExec::resize_thread_data( pool_reduce_bytes
+      m_instance->resize_thread_data( pool_reduce_bytes
                                     , 0 // team_reduce_bytes
                                     , 0 // team_shared_bytes
                                     , 0 // thread_local_bytes
                                     );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
-        const WorkRange range( m_policy, data.pool_rank(), data.pool_size() );
+        const WorkRange range( m_policy, omp_get_thread_num(), omp_get_num_threads() );
 
         reference_type update_sum =
           ValueInit::init( m_functor , data.pool_reduce_local() );
@@ -422,7 +704,7 @@ public:
 
           pointer_type ptr_prev = 0 ;
 
-          const int n = data.pool_size();
+          const int n = omp_get_num_threads();
 
           for ( int i = 0 ; i < n ; ++i ) {
 
@@ -452,7 +734,6 @@ public:
         ParallelScan::template exec_range< WorkTag >
           ( m_functor , range.begin() , range.end() , update_base , true );
       }
-/* END #pragma omp parallel */
 
     }
 
@@ -461,7 +742,8 @@ public:
   inline
   ParallelScan( const FunctorType & arg_functor
               , const Policy      & arg_policy )
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
   {}
 
@@ -492,9 +774,10 @@ private:
   typedef typename Policy::schedule_type::type  SchedTag ;
   typedef typename Policy::member_type          Member ;
 
-  const FunctorType  m_functor ;
-  const Policy       m_policy ;
-  const int          m_shmem_size ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
+  const int            m_shmem_size;
 
   template< class TagType >
   inline static
@@ -548,22 +831,22 @@ public:
     {
       enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
 
       const size_t pool_reduce_size = 0 ; // Never shrinks
       const size_t team_reduce_size = TEAM_REDUCE_SIZE * m_policy.team_size();
       const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
       const size_t thread_local_size = 0 ; // Never shrinks
 
-      OpenMPExec::resize_thread_data( pool_reduce_size
+      m_instance->resize_thread_data( pool_reduce_size
                                     , team_reduce_size
                                     , team_shared_size
                                     , thread_local_size );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         const int active = data.organize_team( m_policy.team_size() );
 
@@ -598,14 +881,14 @@ public:
 
         data.disband_team();
       }
-// END #pragma omp parallel
     }
 
 
   inline
   ParallelFor( const FunctorType & arg_functor ,
                const Policy      & arg_policy )
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_shmem_size( arg_policy.scratch_size(0) +
                     arg_policy.scratch_size(1) +
@@ -639,18 +922,20 @@ private:
                             , FunctorType, ReducerType> ReducerConditional;
 
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
-  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd , WorkTag >  ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd , WorkTagFwd >  ValueJoin ;
 
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
 
-  const FunctorType  m_functor ;
-  const Policy       m_policy ;
-  const ReducerType  m_reducer ;
-  const pointer_type m_result_ptr ;
-  const int          m_shmem_size ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
+  const ReducerType    m_reducer;
+  const pointer_type   m_result_ptr;
+  const int            m_shmem_size;
 
   template< class TagType >
   inline static
@@ -706,8 +991,7 @@ public:
     {
       enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_reduce");
 
       const size_t pool_reduce_size =
         Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
@@ -716,14 +1000,15 @@ public:
       const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
       const size_t thread_local_size = 0 ; // Never shrinks
 
-      OpenMPExec::resize_thread_data( pool_reduce_size
+      m_instance->resize_thread_data( pool_reduce_size
                                     , team_reduce_size
                                     , team_shared_size
                                     , thread_local_size );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         const int active = data.organize_team( m_policy.team_size() );
 
@@ -763,20 +1048,29 @@ public:
         }
 
         data.disband_team();
+
+        //  This thread has updated 'pool_reduce_local()' with its
+        //  contributions to the reduction.  The parallel region is
+        //  about to terminate and the master thread will load and
+        //  reduce each 'pool_reduce_local()' contribution.
+        //  Must 'memory_fence()' to guarantee that storing the update to
+        //  'pool_reduce_local()' will complete before this thread
+        //  exits the parallel region.
+
+        memory_fence();
       }
-// END #pragma omp parallel
 
       // Reduction:
 
-      const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
+      const pointer_type ptr = pointer_type( m_instance->get_thread_data(0)->pool_reduce_local() );
 
-      for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
+      for ( int i = 1 ; i < pool_size ; ++i ) {
         ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
                        , ptr
-                       , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
+                       , m_instance->get_thread_data(i)->pool_reduce_local() );
       }
 
-      Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
+      Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
 
       if ( m_result_ptr ) {
         const int n = Analysis::value_count( ReducerConditional::select(m_functor , m_reducer) );
@@ -796,7 +1090,8 @@ public:
                     Kokkos::is_view< ViewType >::value &&
                     !Kokkos::is_reducer_type::value
                     ,void*>::type = NULL)
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( InvalidType() )
     , m_result_ptr( arg_result.ptr_on_device() )
@@ -810,7 +1105,8 @@ public:
   ParallelReduce( const FunctorType & arg_functor
     , Policy       arg_policy
     , const ReducerType& reducer )
-  : m_functor( arg_functor )
+  : m_instance( t_openmp_instance )
+  , m_functor( arg_functor )
   , m_policy(  arg_policy )
   , m_reducer( reducer )
   , m_result_ptr(  reducer.view().data() )
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
index d4ade211f8..77363876b0 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
@@ -105,7 +105,7 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::execute
 {
   using execution_space = Kokkos::OpenMP ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
   static task_root_type * const end =
@@ -115,23 +115,19 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::execute
   HostThreadTeamData & team_data_single =
     HostThreadTeamDataSingleton::singleton();
 
-  const int team_size = Impl::OpenMPExec::pool_size(2); // Threads per core
-  // const int team_size = Impl::OpenMPExec::pool_size(1); // Threads per NUMA
+  Impl::OpenMPExec * instance = t_openmp_instance;
+  const int pool_size = OpenMP::thread_pool_size();
 
-#if 0
-fprintf(stdout,"TaskQueue execute %d\n", team_size );
-fflush(stdout);
-#endif
+  const int team_size = 1;  // Threads per core
+  instance->resize_thread_data( 0 /* global reduce buffer */
+                              , 512 * team_size /* team reduce buffer */
+                              , 0 /* team shared buffer */
+                              , 0 /* thread local buffer */
+                              );
 
-  OpenMPExec::resize_thread_data( 0 /* global reduce buffer */
-                                , 512 * team_size /* team reduce buffer */
-                                , 0 /* team shared buffer */
-                                , 0 /* thread local buffer */
-                                );
-
-#pragma omp parallel
+  #pragma omp parallel num_threads(pool_size)
   {
-    Impl::HostThreadTeamData & self = *Impl::OpenMPExec::get_thread_data();
+    Impl::HostThreadTeamData & self = *(instance->get_thread_data());
 
     // Organizing threads into a team performs a barrier across the
     // entire pool to insure proper initialization of the team
@@ -142,18 +138,6 @@ fflush(stdout);
       Member single_exec( team_data_single );
       Member team_exec( self );
 
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) team(%d of %d) league(%d of %d) running\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , team_exec.team_rank()
-       , team_exec.team_size()
-       , team_exec.league_rank()
-       , team_exec.league_size()
-       );
-fflush(stdout);
-#endif
-
       // Loop until all queues are empty and no tasks in flight
 
       task_root_type * task = 0 ;
@@ -197,15 +181,6 @@ fflush(stdout);
 
               // if a single thread task then execute now
 
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) executing single task 0x%lx\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , int64_t(task)
-       );
-fflush(stdout);
-#endif
-
               (*task->m_apply)( task , & single_exec );
 
               leader_loop = true ;
@@ -220,57 +195,14 @@ fflush(stdout);
 
         if ( 0 != task ) { // Thread Team Task
 
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) team((%d of %d) league(%d of %d) executing team task 0x%lx\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , team_exec.team_rank()
-       , team_exec.team_size()
-       , team_exec.league_rank()
-       , team_exec.league_size()
-       , int64_t(task)
-       );
-fflush(stdout);
-#endif
-
           (*task->m_apply)( task , & team_exec );
 
           // The m_apply function performs a barrier
         }
       } while( 0 != task );
-
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) team(%d of %d) league(%d of %d) ending\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , team_exec.team_rank()
-       , team_exec.team_size()
-       , team_exec.league_rank()
-       , team_exec.league_size()
-       );
-fflush(stdout);
-#endif
-
     }
-
     self.disband_team();
-
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) disbanded\n"
-       , self.pool_rank()
-       , self.pool_size()
-       );
-fflush(stdout);
-#endif
-
   }
-// END #pragma omp parallel
-
-#if 0
-fprintf(stdout,"TaskQueue execute %d end\n", team_size );
-fflush(stdout);
-#endif
-
 }
 
 void TaskQueueSpecialization< Kokkos::OpenMP >::
@@ -279,10 +211,10 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::
 {
   using execution_space = Kokkos::OpenMP ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
-  if ( 1 == omp_get_num_threads() ) {
+  if ( 1 == OpenMP::thread_pool_size() ) {
 
     task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
 
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
index 82fbef255b..dfa1635e08 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
@@ -45,7 +45,7 @@
 #define KOKKOS_IMPL_OPENMP_TASK_HPP
 
 #include 
-#if defined( KOKKOS_ENABLE_TASKDAG )
+#if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG )
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -60,7 +60,7 @@ public:
 
   using execution_space = Kokkos::OpenMP ;
   using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
-  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< void , void , void > ;
   using member_type     = Kokkos::Impl::HostThreadTeamMember< execution_space > ;
 
   // Must specify memory space
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
new file mode 100644
index 0000000000..743e6b6e62
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
@@ -0,0 +1,245 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMP_TEAM_HPP
+#define KOKKOS_OPENMP_TEAM_HPP
+
+#include 
+#if defined( KOKKOS_ENABLE_OPENMP )
+
+#include 
+
+namespace Kokkos { namespace Impl {
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::OpenMP, Properties ... >: public PolicyTraits
+{
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicyInternal      execution_policy ;
+
+  typedef PolicyTraits traits;
+
+  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_team_alloc = p.m_team_alloc;
+    m_team_iter = p.m_team_iter;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    return *this;
+  }
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & ) {
+      int pool_size = traits::execution_space::thread_pool_size(1);
+      int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
+      return pool_size
+  inline static
+  int team_size_recommended( const FunctorType & )
+    { return traits::execution_space::thread_pool_size(2); }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType &, const int& )
+    { return traits::execution_space::thread_pool_size(2); }
+
+  //----------------------------------------
+
+private:
+
+  int m_league_size ;
+  int m_team_size ;
+  int m_team_alloc ;
+  int m_team_iter ;
+
+  size_t m_team_scratch_size[2];
+  size_t m_thread_scratch_size[2];
+
+  int m_chunk_size;
+
+  inline void init( const int league_size_request
+                  , const int team_size_request )
+    {
+      const int pool_size  = traits::execution_space::thread_pool_size(0);
+      const int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
+      const int team_max   = pool_size 0) {
+      if(!Impl::is_integral_power_of_two( m_chunk_size ))
+        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
+    }
+
+    int new_chunk_size = 1;
+    while(new_chunk_size*100*concurrency < m_league_size)
+      new_chunk_size *= 2;
+    if(new_chunk_size < 128) {
+      new_chunk_size = 1;
+      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
+        new_chunk_size*=2;
+    }
+    m_chunk_size = new_chunk_size;
+  }
+
+public:
+  typedef Impl::HostThreadTeamMember< Kokkos::OpenMP > member_type ;
+};
+
+}} // namespace Kokkos::Impl
+
+#endif
+#endif /* KOKKOS_OPENMP_TEAM_HPP */
+
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..540b91a52a
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
@@ -0,0 +1,107 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMP_WORKGRAPHPOLICY_HPP
+#define KOKKOS_OPENMP_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::OpenMP
+                 >
+{
+private:
+
+  typedef Kokkos::WorkGraphPolicy< Traits ... > Policy ;
+
+  Policy       m_policy ;
+  FunctorType  m_functor ;
+
+  template< class TagType >
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { m_functor( w ); }
+
+  template< class TagType >
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { const TagType t{} ; m_functor( t , w ); }
+
+public:
+
+  inline
+  void execute()
+  {
+    const int pool_size = OpenMP::thread_pool_size();
+
+    #pragma omp parallel num_threads(pool_size)
+    {
+      // Spin until COMPLETED_TOKEN.
+      // END_TOKEN indicates no work is currently available.
+
+      for ( std::int32_t w = Policy::END_TOKEN ;
+            Policy::COMPLETED_TOKEN != ( w = m_policy.pop_work() ) ; ) {
+        if ( Policy::END_TOKEN != w ) {
+          exec_one< typename Policy::work_tag >( w );
+          m_policy.completed_work(w);
+        }
+      }
+    }
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : m_policy( arg_policy )
+    , m_functor( arg_functor )
+  {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_OPENMP_WORKGRAPHPOLICY_HPP */
+
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
index bec7844ed6..258a9d2ff7 100644
--- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,7 +45,7 @@
 #define KOKKOS_OPENMPTARGETEXEC_HPP
 
 #include 
-#include 
+#include 
 
 #include 
 #include 
@@ -59,10 +59,10 @@ namespace Impl {
 
 
 class OpenMPTargetExec {
-public: 
+public:
   enum { MAX_ACTIVE_THREADS = 256*8*56*4 };
   enum { MAX_ACTIVE_TEAMS = MAX_ACTIVE_THREADS/32 };
-  
+
 private:
   static void* scratch_ptr;
 
@@ -70,7 +70,7 @@ public:
   static void verify_is_process( const char * const );
   static void verify_initialized( const char * const );
 
-  static void* get_scratch_ptr();  
+  static void* get_scratch_ptr();
   static void clear_scratch();
   static void resize_scratch( int64_t reduce_bytes , int64_t team_reduce_bytes, int64_t team_shared_bytes, int64_t thread_local_bytes );
 
@@ -159,7 +159,7 @@ public:
 
   KOKKOS_INLINE_FUNCTION void team_barrier() const
     {
-      #pragma omp barrier  
+      #pragma omp barrier
     }
 
   template
@@ -191,13 +191,13 @@ public:
 
       typedef ValueType value_type;
       const JoinLambdaAdapter op(op_in);
-      
+
       // Make sure there is enough scratch space:
       typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
                            , value_type , void >::type type ;
 
       const int n_values = TEAM_REDUCE_SIZE/sizeof(value_type);
-      type * team_scratch = (type*) ((char*)m_glb_scratch + TEAM_REDUCE_SIZE*omp_get_team_num()); 
+      type * team_scratch = (type*) ((char*)m_glb_scratch + TEAM_REDUCE_SIZE*omp_get_team_num());
       for(int i = m_team_rank; i < n_values; i+= m_team_size) {
         team_scratch[i] = value_type();
       }
@@ -209,7 +209,7 @@ public:
           team_scratch[m_team_rank%n_values]+=value;
         #pragma omp barrier
       }
-      
+
       for(int d = 1; d::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
   // Static Assert WorkTag void if ReducerType not InvalidType
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
-  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd , WorkTagFwd > ValueJoin ;
 
   enum {HasJoin = ReduceFunctorHasJoin::value };
   enum {UseReducer = is_reducer_type::value };
@@ -620,10 +621,11 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTag >  ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
-  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd , WorkTag >  ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd , WorkTagFwd >  ValueJoin ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
   typedef typename ValueTraits::reference_type  reference_type ;
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
index c3b773e073..abf390b176 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
@@ -47,7 +47,7 @@
 #include 
 #if defined( KOKKOS_ENABLE_QTHREADS )
 
-#include 
+#include 
 
 //----------------------------------------------------------------------------
 
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
index b45c7114a3..6c94319004 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
@@ -150,11 +150,12 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType > ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void >::type WorkTagFwd;
 
   // Static Assert WorkTag void if ReducerType not InvalidType
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd > ValueInit ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
   typedef typename ValueTraits::reference_type  reference_type ;
@@ -213,7 +214,7 @@ public:
 
       const pointer_type data = (pointer_type) QthreadsExec::exec_all_reduce_result();
 
-      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , data );
+      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer) , data );
 
       if ( m_result_ptr ) {
         const unsigned n = ValueTraits::value_count( ReducerConditional::select(m_functor , m_reducer) );
@@ -331,9 +332,10 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void >::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTag >  ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd >  ValueInit ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
   typedef typename ValueTraits::reference_type  reference_type ;
@@ -394,7 +396,7 @@ public:
 
       const pointer_type data = (pointer_type) QthreadsExec::exec_all_reduce_result();
 
-      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer), data );
+      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTagFwd >::final( ReducerConditional::select(m_functor , m_reducer), data );
 
       if ( m_result_ptr ) {
         const unsigned n = ValueTraits::value_count( ReducerConditional::select(m_functor , m_reducer) );
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp
new file mode 100644
index 0000000000..3c7586e264
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp
@@ -0,0 +1,439 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+//#include 
+
+#ifdef KOKKOS_ENABLE_ROCM_ATOMICS
+namespace Kokkos {
+  //ROCm can do:
+  //Types int/unsigned int
+  //variants: atomic_exchange/compare_exchange/fetch_add/fetch_sub/fetch_max/fetch_min/fetch_and/fetch_or/fetch_xor/fetch_inc/fetch_dec 
+
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_exchange(int* dest, const int& val) {
+    return hc::atomic_exchange_int(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_exchange(unsigned int* dest, const unsigned int& val) {
+    return hc::atomic_exchange_unsigned(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_exchange(int64_t* dest, const int64_t& val) {
+    return (int64_t)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t atomic_exchange(uint64_t* dest, const uint64_t& val) {
+    return hc::atomic_exchange_uint64(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_exchange(long long* dest, const long long& val) {
+    return (long long)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned long long atomic_exchange(unsigned long long* dest, const unsigned long long& val) {
+    return (unsigned long long)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  float atomic_exchange(float* dest, const float& val) {
+    union U {
+      int i ;
+      float f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,ival;
+    idest.f = *dest;
+    ival.f = val;
+    idest.i = hc::atomic_exchange_int((int*)dest, ival.i);
+    return idest.f;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double atomic_exchange(double* dest, const double& val) {
+    union U {
+      uint64_t i ;
+      double d ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,ival;
+    idest.d = *dest;
+    ival.d = val;
+    idest.i = hc::atomic_exchange_uint64((uint64_t*)dest, ival.i);
+    return idest.d;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_compare_exchange(int* dest, int compare, const int& val);
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_compare_exchange(int64_t* dest, int64_t compare, const int64_t& val);
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_exchange(T* dest, typename std::enable_if::type val) {
+    union U {
+      int i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+    assume.i = oldval.i ;
+    newval.t = val ;
+    atomic_compare_exchange( (int*)(dest) , assume.i, newval.i );
+
+    return oldval.t ;    
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_exchange(T* dest, typename std::enable_if::type val) {
+    union U {
+      uint64_t i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    assume.i = oldval.i ;
+    newval.t = val ;
+    atomic_compare_exchange( (int64_t*)(dest) , assume.i, newval.i );
+
+    return oldval.t ;    
+  }
+ 
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_exchange(T* dest, typename std::enable_if::type val) {
+    return val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_compare_exchange(int* dest, int compare, const int& val) {
+    return hc::atomic_compare_exchange_int(dest, compare, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_compare_exchange(unsigned int* dest, unsigned int compare, const unsigned int& val) {
+    return hc::atomic_compare_exchange_unsigned(dest, compare, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_compare_exchange(int64_t* dest, int64_t compare, const int64_t& val) {
+    return (int64_t) hc::atomic_compare_exchange_uint64((uint64_t*)dest, (uint64_t)compare, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t atomic_compare_exchange(uint64_t* dest, uint64_t compare, const uint64_t& val) {
+    return hc::atomic_compare_exchange_uint64(dest, compare, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_compare_exchange(long long* dest, long long compare, const long long& val) {
+    return (long long)hc::atomic_compare_exchange_uint64((uint64_t*)(dest), (uint64_t)(compare), (const uint64_t&)(val));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  float atomic_compare_exchange(float* dest, float compare, const float& val) {
+    union U {
+      int i ;
+      float f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.f = *dest;
+    icompare.f = compare;
+    ival.f = val;
+    idest.i = hc::atomic_compare_exchange_int(reinterpret_cast(dest), icompare.i, ival.i);
+    return idest.f;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double atomic_compare_exchange(double* dest, double compare, const double& val) {
+    union U {
+      uint64_t i ;
+      double d ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.d = *dest;
+    icompare.d = compare;
+    ival.d = val;
+    idest.i = hc::atomic_compare_exchange_uint64(reinterpret_cast(dest), icompare.i, ival.i);
+    return idest.d;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if::type val) {
+    union U {
+      int i ;
+      T f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.f = *dest;
+    icompare.f = compare;
+    ival.f = val;
+    idest.i = hc::atomic_compare_exchange_int((int*)(dest), icompare.i, ival.i);
+    return idest.f;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if::type val) {
+    union U {
+      uint64_t i ;
+      T f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.f = *dest;
+    icompare.f = compare;
+    ival.f = val;
+    idest.i = hc::atomic_compare_exchange_uint64((uint64_t*)(dest), icompare.i, ival.i);
+    return idest.f;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if<(sizeof(T) != sizeof(int32_t)) && (sizeof(T) != sizeof(int64_t)), const T&>::type val) {
+    return val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_fetch_add (volatile int * dest, const int& val) {
+    return hc::atomic_fetch_add((int *)dest, val);
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_fetch_add(unsigned int* dest, const unsigned int& val) {
+    return hc::atomic_fetch_add(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned long atomic_fetch_add(volatile unsigned long* dest, const unsigned long& val) {
+    return (unsigned long)hc::atomic_fetch_add((uint64_t *)dest, (const uint64_t)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_fetch_add(volatile int64_t* dest, const int64_t& val) {
+    return (int64_t)hc::atomic_fetch_add((uint64_t *)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  char atomic_fetch_add(volatile char * dest, const char& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fffff00 + ((assume&0xff)+val)&0xff ;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  short atomic_fetch_add(volatile short * dest, const short& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fff0000 + ((assume&0xffff)+val)&0xffff ;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_fetch_add(volatile long long * dest, const long long& val) {
+    return (long long)hc::atomic_fetch_add((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_fetch_sub (volatile int * dest, const int& val) {
+    return hc::atomic_fetch_sub((int *)dest, val);
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_fetch_sub(volatile unsigned int* dest, const unsigned int& val) {
+    return hc::atomic_fetch_sub((unsigned int *)dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_fetch_sub(int64_t* dest, const int64_t& val) {
+    return (int64_t)hc::atomic_fetch_add((uint64_t *)dest, -(const uint64_t&)val);
+//    return (int64_t)hc::atomic_fetch_sub_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  char atomic_fetch_sub(volatile char * dest, const char& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fffff00 + ((assume&0xff)-val)&0xff ;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  short atomic_fetch_sub(volatile short * dest, const short& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fff0000 + ((assume&0xffff)-val)&0xffff;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_fetch_sub(volatile long long * dest, const long long& val) {
+    return (long long)hc::atomic_fetch_add((uint64_t*)dest, -(const uint64_t&)val);
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) {
+    union U {
+      unsigned int i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t + val ;
+      oldval.i = atomic_compare_exchange( (unsigned int*)(dest) , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;    
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) {
+    union U {
+      uint64_t i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t + val ;
+      oldval.i = atomic_compare_exchange( (uint64_t*)dest , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;    
+  }
+
+
+  //WORKAROUND
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) {
+    return val ;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_sub(volatile T* dest, typename std::enable_if::type & val) {
+    union U {
+      int i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t - val ;
+      oldval.i = Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_sub(volatile T* dest, typename std::enable_if::type val) {
+    union U {
+      int64_t i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t - val ;
+      oldval.i = atomic_compare_exchange( (int64_t*)dest , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;    
+  }
+}
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp
new file mode 100644
index 0000000000..83b5792a64
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp
@@ -0,0 +1,51 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef GUARD_CORE_KOKKOS_ROCM_CONFIG_HPP
+#define GUARD_CORE_KOKKOS_ROCM_CONFIG_HPP
+
+#ifndef KOKKOS_ROCM_HAS_WORKAROUNDS
+#define KOKKOS_ROCM_HAS_WORKAROUNDS 1
+#endif
+
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp
new file mode 100644
index 0000000000..e919d35903
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp
@@ -0,0 +1,133 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ROCMEXEC_HPP
+#define KOKKOS_ROCMEXEC_HPP
+
+#include 
+#include 
+#include 
+//#include 
+#include 
+
+#define ROCM_SPACE_ATOMIC_MASK      0x1FFFF
+#define ROCM_SPACE_ATOMIC_XOR_MASK  0x15A39
+#define ROCM_CONCURRENCY 20480
+//#define ROCM_CONCURRENCY 81920  # for fiji
+
+namespace Kokkos {
+  static int rocm_space_atomic_locks[ROCM_SPACE_ATOMIC_MASK+1];
+  static int rocm_space_scratch_locks[ROCM_CONCURRENCY];
+  static int rocm_space_threadid_locks[ROCM_CONCURRENCY];
+namespace Impl {
+// TODO: mimic cuda implemtation, add dgpu capability
+
+  void init_rocm_atomic_lock_array() {
+    static int is_initialized = 0;
+    if(!is_initialized)
+    {
+      for(int i = 0; i < ROCM_SPACE_ATOMIC_MASK+1; i++)
+        rocm_space_atomic_locks[i] = 0;
+      is_initialized = 1;
+    }
+  }
+
+  void init_rocm_scratch_lock_array() {
+    static int is_initialized = 0;
+    if(!is_initialized)
+    {
+      for(int i = 0; i < ROCM_CONCURRENCY; i++)
+        rocm_space_scratch_locks[i] = 0;
+      is_initialized = 1;
+    }
+  }
+
+  void init_rocm_threadid_lock_array() {
+    static int is_initialized = 0;
+    if(!is_initialized)
+    {
+      for(int i = 0; i < ROCM_CONCURRENCY; i++)
+        rocm_space_threadid_locks[i] = 0;
+      is_initialized = 1;
+    }
+  }
+
+  void init_lock_arrays_rocm_space() {
+     init_rocm_atomic_lock_array();
+//     init_rocm_scratch_lock_array();
+//     init_rocm_threadid_lock_array();
+  }
+}
+
+} // namespace Kokkos
+#if 0
+namespace Kokkos {
+namespace Impl {
+KOKKOS_INLINE_FUNCTION
+bool lock_address_rocm_space(void* ptr) {
+#if 0
+return(Kokkos::Impl::lock_address_host_space(ptr));
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  return (0 == hc::atomic_compare_exchange(&rocm_space_atomic_locks[offset],0,1));
+#endif
+}
+
+KOKKOS_INLINE_FUNCTION
+void unlock_address_rocm_space(void* ptr) {
+#if 0
+Kokkos::Impl::unlock_address_host_space(ptr) ;
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  hc::atomic_exchange( &rocm_space_atomic_locks[ offset ], 0);
+#endif
+}
+
+}
+} // namespace Kokkos
+#endif
+
+#endif /* #ifndef KOKKOS_ROCMEXEC_HPP */
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
new file mode 100644
index 0000000000..48a27eb11d
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
@@ -0,0 +1,137 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ROCMEXEC_HPP
+#define KOKKOS_ROCMEXEC_HPP
+
+#include 
+#include 
+
+#if defined(__HCC_ACCELERATOR__)
+#define printf(...)
+#endif
+
+namespace Kokkos {
+namespace Impl {
+struct ROCmTraits {
+// TODO: determine if needed
+  enum { WavefrontSize       = 64 /* 64  */ };
+  enum { WorkgroupSize       = 64 /* 64  */ };
+  enum { WavefrontIndexMask  = 0x001f  /* Mask for warpindex */ };
+  enum { WavefrontIndexShift = 5       /* WarpSize == 1 << WarpShift */ };
+
+  enum { SharedMemoryBanks    = 32      /* Compute device 2.0 */ };
+  enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ };
+  enum { SharedMemoryUsage    = 0x04000 /* 16k shared / 48k L1 Cache */ };
+
+  enum { UpperBoundExtentCount    = 65535 /* Hard upper bound */ };
+#if 0
+  KOKKOS_INLINE_FUNCTION static
+  ROCmSpace::size_type wavefront_count( ROCmSpace::size_type i )
+    { return ( i +  WavefrontIndexMask ) >>  WavefrontIndexShift ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  ROCmSpace::size_type wavefront_align( ROCmSpace::size_type i )
+    {
+      enum { Mask = ~ROCmSpace::size_type(  WavefrontIndexMask ) };
+      return ( i +  WavefrontIndexMask ) & Mask ;
+    }
+#endif
+};
+size_t rocm_internal_cu_count();
+size_t rocm_internal_maximum_workgroup_count();
+
+size_t * rocm_internal_scratch_flags( const size_t size );
+size_t * rocm_internal_scratch_space( const size_t size );
+
+}
+} // namespace Kokkos
+#define ROCM_SPACE_ATOMIC_MASK      0x1FFFF
+#define ROCM_SPACE_ATOMIC_XOR_MASK  0x15A39
+//int rocm_space_atomic_locks[ROCM_SPACE_ATOMIC_MASK+1];
+extern int
+   *rocm_space_atomic_locks;
+
+namespace Kokkos {
+namespace Impl {
+  void init_lock_arrays_rocm_space();
+
+  void* rocm_resize_scratch_space(size_t bytes, bool force_shrink = false);
+
+// TODO: determine if needed
+KOKKOS_INLINE_FUNCTION
+bool lock_address_rocm_space(void* ptr) {
+#if 0
+return(Kokkos::Impl::lock_address_host_space(ptr));
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  return (0 == hc::atomic_compare_exchange(&rocm_space_atomic_locks[offset],0,1));
+#endif
+}
+KOKKOS_INLINE_FUNCTION
+void unlock_address_rocm_space(void* ptr) {
+#if 0
+Kokkos::Impl::unlock_address_host_space(ptr) ;
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  hc::atomic_exchange( &rocm_space_atomic_locks[ offset ], 0);
+#endif
+}
+
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+//extern 
+//KOKKOS_INLINE_FUNCTION
+//void init_lock_arrays_rocm_space(); 
+
+
+}
+} // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_ROCMEXEC_HPP */
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp
new file mode 100644
index 0000000000..ffb129cb86
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp
@@ -0,0 +1,754 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+/*--------------------------------------------------------------------------*/
+/* Kokkos interfaces */
+
+#include 
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#ifdef KOKKOS_ENABLE_ROCM
+
+//#include 
+#include 
+#include 
+#include 
+
+/*--------------------------------------------------------------------------*/
+/* Standard 'C' libraries */
+#include 
+
+/* Standard 'C++' libraries */
+#include 
+#include 
+#include 
+#include 
+
+
+
+//KOKKOS_INLINE_FUNCTION
+// Kokkos::Impl::ROCmLockArraysStruct kokkos_impl_rocm_lock_arrays ;
+
+
+/*--------------------------------------------------------------------------*/
+namespace Kokkos {
+namespace Impl {
+
+#if 0
+namespace {
+__global__
+void query_rocm_kernel_arch( int * d_arch )
+{
+#if defined( __HCC_ACCELERATOR__ )
+  *d_arch = OCM_ARCH__ ;
+#else
+  *d_arch = 0 ;
+#endif
+}
+
+/** Query what compute capability is actually launched to the device: */
+int rocm_kernel_arch()
+{
+  int * d_arch = 0 ;
+  rocmMalloc( (void **) & d_arch , sizeof(int) );
+  query_rocm_kernel_arch<<<1,1>>>( d_arch );
+  int arch = 0 ;
+  rocmMemcpy( & arch , d_arch , sizeof(int) , rocmMemcpyDefault );
+  rocmFree( d_arch );
+  return arch ;
+}
+bool rocm_launch_blocking()
+{
+  const char * env = getenv("ROCM_LAUNCH_BLOCKING");
+
+  if (env == 0) return false;
+
+  return atoi(env);
+}
+
+}
+#endif
+
+// true device memory allocation, not visible from host
+void * rocm_device_allocate(int size)
+{
+  void * ptr;
+  hc::accelerator acc;
+  ptr = hc::am_alloc(size,acc,0);
+  return ptr;
+}
+
+// host pinned allocation
+// flag = 1, non-coherent, host resident, but with gpu address space pointer
+// flag = 2, coherent, host resident, but with host address space pointer
+void * rocm_hostpinned_allocate(int size)
+{
+  void * ptr;
+  hc::accelerator acc;
+  ptr = hc::am_alloc(size,acc,2);
+  return ptr;
+}
+// same free used by all rocm memory allocations
+void rocm_device_free(void * ptr)
+{
+  hc::am_free(ptr);
+}
+
+
+KOKKOS_INLINE_FUNCTION
+void rocm_device_synchronize()
+{
+   hc::accelerator_view av = hc::accelerator().get_default_view();
+   hc::completion_future fut = av.create_marker();
+   fut.wait();
+}
+
+void rocm_internal_error_throw( const char * name, const char * file, const int line )
+{
+#if 0
+  std::ostringstream out ;
+  out << name << " error( " << rocmGetErrorName(e) << "): " << rocmGetErrorString(e);
+  if (file) {
+    out << " " << file << ":" << line;
+  }
+  throw_runtime_exception( out.str() );
+#endif
+}
+
+//----------------------------------------------------------------------------
+// Some significant rocm device properties:
+//
+// rocmDeviceProp::name                : Text label for device
+// rocmDeviceProp::major               : Device major number
+// rocmDeviceProp::minor               : Device minor number
+// rocmDeviceProp::workgroupSize       : number of threads per workgroup
+// rocmDeviceProp::multiProcessorCount : number of multiprocessors
+// rocmDeviceProp::sharedMemPerBlock   : capacity of shared memory per wavefront
+// rocmDeviceProp::totalConstMem       : capacity of constant memory
+// rocmDeviceProp::totalGlobalMem      : capacity of global memory
+// rocmDeviceProp::maxGridSize[3]      : maximum grid size
+
+//
+//
+// the data we have available from a ROCm accelerator
+// std::wstring get_device_path()
+// std::wstring get_description()
+// unsigned int get_version()
+// bool get_has_display()
+// size_t get_dedicated_memory()
+// bool get_supports_double_precision()
+// bool get_supports_limited_double_precision()
+// bool get_is_debug()
+// bool get_supports_cpu_shared_memory()
+// size_t get_max_tile_static_size()
+// unsigned int get_cu_count()
+// bool has_cpu_accessible_am() 
+struct rocmDeviceProp {
+   char name[256];
+   char description[256];
+   unsigned int version;
+   int device_type;
+   int device_ordinal;
+   int major;
+   int minor;
+   size_t totalGlobalMem;
+   size_t sharedMemPerWavefront;
+   int WavefrontSize;
+   int WorkgroupSize;
+   int MaxTileCount;
+   int maxThreadsPerWorkgroup;
+   int multiProcessorCount;
+   int canMapHostMemory;
+   bool APU;
+};
+
+
+
+void rocmGetDeviceProperties(struct rocmDeviceProp* devProp, int device)
+{
+   std::wstring s;
+   int i,n;
+   hc::accelerator acc;
+   std::vector accv = acc.get_all() ;
+
+   hc::accelerator a = accv[device];
+
+   s=a.get_device_path();
+   i = 0;
+   for(wchar_t c: s)
+      if((n=std::wctomb(&devProp->name[i],c))>0)
+         i+=n;
+
+   /* assume a CPU */
+   devProp->version = a.get_version();
+   devProp->major = a.get_version()>>16; // for CPU, these are meaningless 
+   devProp->minor = a.get_version()&0xff;
+   devProp->device_ordinal = 0;
+
+   /* is this an AMD graphics card */
+   if((devProp->name[0]=='g') && (devProp->name[1]=='f') 
+                              && (devProp->name[2]=='x')) {
+   /* for AMD cards, the name has the format gfxMmmO */
+     
+      devProp->device_type    = ((devProp->name[3]-0x30)<<16)
+                              + ((devProp->name[4]-0x30)<<8)
+                              +  (devProp->name[5]-0x30);
+      devProp->device_ordinal = devProp->name[6]-0x30;
+      devProp->major = devProp->name[3]-0x30;
+      devProp->minor = devProp->name[5]-0x30;
+   }
+
+   s=a.get_description();
+   i = 0;
+   for(wchar_t c: s)
+      if((n=std::wctomb(&devProp->description[i],c))>0)
+         i+=n;
+   devProp->totalGlobalMem = a.get_dedicated_memory();
+   devProp->sharedMemPerWavefront = a.get_max_tile_static_size();
+   devProp->WavefrontSize = 64;
+   devProp->WorkgroupSize = 256; // preferred
+   devProp->MaxTileCount  = 409600; // as defined in /opt/rocm/hcc-lc/include/hsa_new.h
+   devProp->maxThreadsPerWorkgroup = 1024;
+   devProp->multiProcessorCount = a.get_cu_count();
+   devProp->canMapHostMemory = a.get_supports_cpu_shared_memory();
+// Kaveri has 64KB L2 per CU, 16KB L1, 64KB Vector Regs/SIMD, or 128 regs/thread
+// GCN has 64KB LDS per CU
+
+//Kaveri APU is 7:0:0
+//Carrizo APU is 8:0:1
+   devProp->APU = (((devProp->major==7)&&(devProp->minor==0))|
+                   ((devProp->major==8)&&(devProp->minor==1)))?true:false;
+}
+
+namespace {
+
+
+
+class ROCmInternalDevices {
+public:
+  enum { MAXIMUM_DEVICE_COUNT = 64 };
+  struct rocmDeviceProp  m_rocmProp[ MAXIMUM_DEVICE_COUNT ] ;
+  int                    m_rocmDevCount ;
+
+  ROCmInternalDevices();
+
+  static const ROCmInternalDevices & singleton();
+};
+
+ROCmInternalDevices::ROCmInternalDevices()
+{
+   hc::accelerator acc;
+   std::vector accv = acc.get_all() ;
+   m_rocmDevCount = accv.size();
+
+  if(m_rocmDevCount > MAXIMUM_DEVICE_COUNT) {
+    Kokkos::abort("Sorry, you have more GPUs per node than we thought anybody would ever have. Please report this to github.com/kokkos/kokkos.");
+  }
+  for ( int i = 0 ; i < m_rocmDevCount ; ++i ) {
+    rocmGetDeviceProperties( m_rocmProp + i , i );
+  }
+}
+
+const ROCmInternalDevices & ROCmInternalDevices::singleton()
+{
+  static ROCmInternalDevices* self = nullptr;
+  if (!self) {
+    self = new ROCmInternalDevices();
+  }
+  return *self;
+
+}
+
+}
+
+//----------------------------------------------------------------------------
+
+class ROCmInternal {
+private:
+
+  ROCmInternal( const ROCmInternal & );
+  ROCmInternal & operator = ( const ROCmInternal & );
+
+
+public:
+
+  typedef Kokkos::Experimental::ROCm::size_type size_type ;
+
+  int         m_rocmDev ;
+  int         m_rocmArch ;
+  unsigned    m_multiProcCount ;
+  unsigned    m_maxWorkgroup ;
+  unsigned    m_maxSharedWords ;
+  size_type   m_scratchSpaceCount ;
+  size_type   m_scratchFlagsCount ;
+  size_type * m_scratchSpace ;
+  size_type * m_scratchFlags ;
+
+  static int was_finalized;
+
+  static ROCmInternal & singleton();
+
+  int verify_is_initialized( const char * const label ) const ;
+
+  int is_initialized() const
+    { return 0 != m_scratchSpace && 0 != m_scratchFlags ; }
+
+  void initialize( int rocm_device_id );
+  void finalize();
+
+  void print_configuration( std::ostream & ) const ;
+
+
+  ~ROCmInternal();
+
+  ROCmInternal()
+    : m_rocmDev( -1 )
+    , m_rocmArch( -1 )
+    , m_multiProcCount( 0 )
+    , m_maxWorkgroup( 0 )
+    , m_maxSharedWords( 0 )
+    , m_scratchSpaceCount( 0 )
+    , m_scratchFlagsCount( 0 )
+    , m_scratchSpace( 0 )
+    , m_scratchFlags( 0 )
+    {}
+
+  size_type * scratch_space( const size_type size );
+  size_type * scratch_flags( const size_type size );
+};
+
+int ROCmInternal::was_finalized = 0;
+//----------------------------------------------------------------------------
+
+
+void ROCmInternal::print_configuration( std::ostream & s ) const
+{
+  const ROCmInternalDevices & dev_info = ROCmInternalDevices::singleton();
+
+#if defined( KOKKOS_ENABLE_ROCM )
+    s << "macro  KOKKOS_ENABLE_ROCM      : defined" << std::endl ;
+#endif
+#if defined( __hcc_version__ )
+    s << "macro  __hcc_version__          = " << __hcc_version__
+      << std::endl ;
+#endif
+
+  for ( int i = 0 ; i < dev_info.m_rocmDevCount ; ++i ) {
+    s << "Kokkos::Experimental::ROCm[ " << i << " ] "
+      << dev_info.m_rocmProp[i].name
+      << " version " << (dev_info.m_rocmProp[i].major) << "." << dev_info.m_rocmProp[i].minor
+      << ", Total Global Memory: " << human_memory_size(dev_info.m_rocmProp[i].totalGlobalMem)
+      << ", Shared Memory per Wavefront: " << human_memory_size(dev_info.m_rocmProp[i].sharedMemPerWavefront);
+    if ( m_rocmDev == i ) s << " : Selected" ;
+    s << std::endl ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+ROCmInternal::~ROCmInternal()
+{
+  if ( m_scratchSpace ||
+       m_scratchFlags ) {
+    std::cerr << "Kokkos::Experimental::ROCm ERROR: Failed to call Kokkos::Experimental::ROCm::finalize()"
+              << std::endl ;
+    std::cerr.flush();
+  }
+
+  m_rocmDev                 = -1 ;
+  m_rocmArch                = -1 ;
+  m_multiProcCount          = 0 ;
+  m_maxWorkgroup            = 0 ;
+  m_maxSharedWords          = 0 ;
+  m_scratchSpaceCount       = 0 ;
+  m_scratchFlagsCount       = 0 ;
+  m_scratchSpace            = 0 ;
+  m_scratchFlags            = 0 ;
+}
+
+int ROCmInternal::verify_is_initialized( const char * const label ) const
+{
+  if ( m_rocmDev < 0 ) {
+    std::cerr << "Kokkos::Experimental::ROCm::" << label << " : ERROR device not initialized" << std::endl ;
+  }
+  return 0 <= m_rocmDev ;
+}
+
+ROCmInternal & ROCmInternal::singleton()
+{
+  static ROCmInternal* self = nullptr ;
+  if (!self) {
+    self = new ROCmInternal();
+  }
+  return *self ;
+
+}
+
+void ROCmInternal::initialize( int rocm_device_id  )
+{
+  if ( was_finalized ) Kokkos::abort("Calling ROCm::initialize after ROCm::finalize is illegal\n");
+
+  if ( is_initialized() ) return;
+
+  enum { WordSize = sizeof(size_type) };
+
+  if ( ! HostSpace::execution_space::is_initialized() ) {
+    const std::string msg("ROCm::initialize ERROR : HostSpace::execution_space is not initialized");
+    throw_runtime_exception( msg );
+  }
+
+  const ROCmInternalDevices & dev_info = ROCmInternalDevices::singleton();
+
+  const bool ok_init = 0 == m_scratchSpace || 0 == m_scratchFlags ;
+
+  const bool ok_id   = 1 <= rocm_device_id &&
+                            rocm_device_id < dev_info.m_rocmDevCount ;
+
+  // Need at least a GPU device
+
+  const bool ok_dev = ok_id &&
+    ( 1 <= dev_info.m_rocmProp[ rocm_device_id ].major &&
+      0 <= dev_info.m_rocmProp[ rocm_device_id ].minor );
+  if ( ok_init && ok_dev ) {
+
+    const struct rocmDeviceProp & rocmProp =
+      dev_info.m_rocmProp[ rocm_device_id ];
+
+    m_rocmDev = rocm_device_id ;
+
+//  rocmSetDevice( m_rocmDev ) );
+    Kokkos::Impl::rocm_device_synchronize();
+
+/*
+    // Query what compute capability architecture a kernel executes:
+    m_rocmArch = rocm_kernel_arch();
+    if ( m_rocmArch != rocmProp.major * 100 + rocmProp.minor * 10 ) {
+      std::cerr << "Kokkos::Experimental::ROCm::initialize WARNING: running kernels compiled for compute capability "
+                << ( m_rocmArch / 100 ) << "." << ( ( m_rocmArch % 100 ) / 10 )
+                << " on device with compute capability "
+                << rocmProp.major << "." << rocmProp.minor
+                << " , this will likely reduce potential performance."
+                << std::endl ;
+    }
+*/
+    // number of multiprocessors
+
+    m_multiProcCount = rocmProp.multiProcessorCount ;
+
+    //----------------------------------
+    // Maximum number of wavefronts,
+    // at most one workgroup per thread in a workgroup for reduction.
+
+
+    m_maxSharedWords = rocmProp.sharedMemPerWavefront/ WordSize ;
+
+    //----------------------------------
+    // Maximum number of Workgroups:
+
+    m_maxWorkgroup = 5*rocmProp.multiProcessorCount;  //TODO: confirm usage and value
+
+    //----------------------------------
+    // Multiblock reduction uses scratch flags for counters
+    // and scratch space for partial reduction values.
+    // Allocate some initial space.  This will grow as needed.
+
+    {
+      const unsigned reduce_block_count = m_maxWorkgroup * Impl::ROCmTraits::WorkgroupSize ;
+
+      (void) scratch_flags( reduce_block_count * 2  * sizeof(size_type) );
+      (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) );
+    }
+    //----------------------------------
+
+  }
+  else {
+
+    std::ostringstream msg ;
+    msg << "Kokkos::Experimental::ROCm::initialize(" << rocm_device_id << ") FAILED" ;
+
+    if ( ! ok_init ) {
+      msg << " : Already initialized" ;
+    }
+    if ( ! ok_id ) {
+      msg << " : Device identifier out of range "
+          << "[0.." << (dev_info.m_rocmDevCount-1) << "]" ;
+    }
+    else if ( ! ok_dev ) {
+      msg << " : Device " ;
+      msg << dev_info.m_rocmProp[ rocm_device_id ].major ;
+      msg << "." ;
+      msg << dev_info.m_rocmProp[ rocm_device_id ].minor ;
+      msg << " Need at least a GPU" ;
+      msg << std::endl;
+    }
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+
+
+  // Init the array for used for arbitrarily sized atomics
+  Kokkos::Impl::init_lock_arrays_rocm_space();
+
+//  Kokkos::Impl::ROCmLockArraysStruct locks;
+//  locks.atomic = atomic_lock_array_rocm_space_ptr(false);
+//  locks.scratch = scratch_lock_array_rocm_space_ptr(false);
+//  locks.threadid = threadid_lock_array_rocm_space_ptr(false);
+//  rocmMemcpyToSymbol( kokkos_impl_rocm_lock_arrays , & locks , sizeof(ROCmLockArraysStruct) );
+}
+
+//----------------------------------------------------------------------------
+
+typedef Kokkos::Experimental::ROCm::size_type ScratchGrain[ Impl::ROCmTraits::WorkgroupSize ] ;
+enum { sizeScratchGrain = sizeof(ScratchGrain) };
+
+void rocmMemset(  Kokkos::Experimental::ROCm::size_type * ptr ,  Kokkos::Experimental::ROCm::size_type value , Kokkos::Experimental::ROCm::size_type size)
+{
+char * mptr = (char * ) ptr;
+#if 0
+   parallel_for_each(hc::extent<1>(size),
+                    [=, &ptr]
+                    (hc::index<1> idx) __HC__
+   {
+      int i = idx[0];
+      ptr[i] = value;
+   }).wait();
+#else
+   for (int i= 0; i Record ;
+
+    Record * const r = Record::allocate( Kokkos::HostSpace()
+                                       , "InternalScratchFlags"
+                                       , ( sizeScratchGrain  * m_scratchFlagsCount ) );
+
+    Record::increment( r );
+
+    m_scratchFlags = reinterpret_cast( r->data() );
+
+    rocmMemset( m_scratchFlags , 0 , m_scratchFlagsCount * sizeScratchGrain );
+  }
+
+  return m_scratchFlags ;
+}
+
+Kokkos::Experimental::ROCm::size_type *
+ROCmInternal::scratch_space( const Kokkos::Experimental::ROCm::size_type size )
+{
+  if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) {
+
+    m_scratchSpaceCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
+
+     typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::HostSpace , void > Record ;
+
+     Record * const r = Record::allocate( Kokkos::HostSpace()
+                                        , "InternalScratchSpace"
+                                        , ( sizeScratchGrain  * m_scratchSpaceCount ) );
+
+     Record::increment( r );
+
+     m_scratchSpace = reinterpret_cast( r->data() );
+  }
+
+  return m_scratchSpace ;
+}
+
+//----------------------------------------------------------------------------
+
+void ROCmInternal::finalize()
+{
+  Kokkos::Impl::rocm_device_synchronize();
+  was_finalized = 1;
+  if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) {
+
+//    atomic_lock_array_rocm_space_ptr(false);
+//    scratch_lock_array_rocm_space_ptr(false);
+//    threadid_lock_array_rocm_space_ptr(false);
+
+    typedef Kokkos::Experimental::Impl::SharedAllocationRecord< HostSpace > RecordROCm ;
+    typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace > RecordHost ;
+
+    RecordROCm::decrement( RecordROCm::get_record( m_scratchFlags ) );
+    RecordROCm::decrement( RecordROCm::get_record( m_scratchSpace ) );
+
+    m_rocmDev             = -1 ;
+    m_multiProcCount      = 0 ;
+    m_maxWorkgroup        = 0 ;
+    m_maxSharedWords      = 0 ;
+    m_scratchSpaceCount   = 0 ;
+    m_scratchFlagsCount   = 0 ;
+    m_scratchSpace        = 0 ;
+    m_scratchFlags        = 0 ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+Kokkos::Experimental::ROCm::size_type rocm_internal_cu_count()
+{ return ROCmInternal::singleton().m_multiProcCount ; }
+
+Kokkos::Experimental::ROCm::size_type rocm_internal_maximum_extent_size()
+{ return ROCmInternal::singleton().m_maxWorkgroup ; }
+
+Kokkos::Experimental::ROCm::size_type rocm_internal_maximum_shared_words()
+{ return ROCmInternal::singleton().m_maxSharedWords ; }
+
+Kokkos::Experimental::ROCm::size_type * rocm_internal_scratch_space( const Kokkos::Experimental::ROCm::size_type size )
+{ return ROCmInternal::singleton().scratch_space( size ); }
+
+Kokkos::Experimental::ROCm::size_type * rocm_internal_scratch_flags( const Kokkos::Experimental::ROCm::size_type size )
+{ return ROCmInternal::singleton().scratch_flags( size ); }
+
+
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Experimental {
+
+//ROCm::size_type ROCm::detect_device_count()
+//{ return Impl::ROCmInternalDevices::singleton().m_rocmDevCount ; }
+
+int ROCm::concurrency() {
+#if defined(KOKKOS_ARCH_KAVERI) 
+  return 8*64*40;  // 20480 kaveri
+#else
+  return 32*8*40;  // 81920 fiji and hawaii
+#endif
+}
+int ROCm::is_initialized()
+{ return Kokkos::Impl::ROCmInternal::singleton().is_initialized(); }
+
+void ROCm::initialize( const ROCm::SelectDevice config )
+{
+  Kokkos::Impl::ROCmInternal::singleton().initialize( config.rocm_device_id );
+
+  #if defined(KOKKOS_ENABLE_PROFILING)
+    Kokkos::Profiling::initialize();
+  #endif
+}
+
+#if 0
+std::vector
+ROCm::detect_device_arch()
+{
+  const Impl::ROCmInternalDevices & s = Impl::ROCmInternalDevices::singleton();
+
+  std::vector output( s.m_rocmDevCount );
+
+  for ( int i = 0 ; i < s.m_rocmDevCount ; ++i ) {
+    output[i] = s.m_rocmProp[i].major * 100 + s.m_rocmProp[i].minor ;
+  }
+
+  return output ;
+}
+
+ROCm::size_type ROCm::device_arch()
+{
+  return 1 ;
+}
+#endif
+
+void ROCm::finalize()
+{
+  Kokkos::Impl::ROCmInternal::singleton().finalize();
+
+  #if defined(KOKKOS_ENABLE_PROFILING)
+    Kokkos::Profiling::finalize();
+  #endif
+}
+
+ROCm::ROCm()
+  : m_device( Kokkos::Impl::ROCmInternal::singleton().m_rocmDev )
+{
+  Kokkos::Impl::ROCmInternal::singleton().verify_is_initialized( "ROCm instance constructor" );
+}
+
+bool ROCm::isAPU(int device) {
+  const Kokkos::Impl::ROCmInternalDevices & dev_info = 
+              Kokkos::Impl::ROCmInternalDevices::singleton();
+  return (dev_info.m_rocmProp[device].APU);  
+}
+
+bool ROCm::isAPU() {
+  return ROCm::isAPU(rocm_device());  
+}
+
+//ROCm::ROCm( const int instance_id )
+//  : m_device( Impl::ROCmInternal::singleton().m_rocmDev )
+//{}
+
+void ROCm::print_configuration( std::ostream & s , const bool )
+{ Kokkos::Impl::ROCmInternal::singleton().print_configuration( s ); }
+
+bool ROCm::sleep() { return false ; }
+
+bool ROCm::wake() { return true ; }
+
+void ROCm::fence()
+{
+  Kokkos::Impl::rocm_device_synchronize();
+}
+
+const char* ROCm::name() { return "ROCm"; }
+
+} // namespace Experimental
+} // namespace Kokkos
+
+#endif // KOKKOS_ENABLE_ROCM
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp
new file mode 100644
index 0000000000..481e7df3a4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp
@@ -0,0 +1,138 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+#if !defined( KOKKOS_ROCM_INVOKE_H )
+#define KOKKOS_ROCM_INVOKE_H
+
+namespace Kokkos {
+namespace Impl {
+
+template()), int>::type = 0>
+KOKKOS_INLINE_FUNCTION void rocm_invoke(F&& f, Ts&&... xs)
+{
+  f(Tag(), static_cast(xs)...);
+}
+
+template()), int>::type = 0>
+KOKKOS_INLINE_FUNCTION void rocm_invoke(F&& f, Ts&&... xs)
+{
+  f(static_cast(xs)...);
+}
+
+
+template
+struct rocm_invoke_fn
+{
+    F* f;
+    rocm_invoke_fn(F& f_) : f(&f_)
+    {}
+
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(Ts&&... xs) const
+    {
+        rocm_invoke(*f, static_cast(xs)...);
+    }
+};
+
+template
+KOKKOS_INLINE_FUNCTION rocm_invoke_fn make_rocm_invoke_fn(F& f)
+{
+    return {f};
+}
+
+template
+KOKKOS_INLINE_FUNCTION T& rocm_unwrap(T& x)
+{
+    return x;
+}
+
+template
+KOKKOS_INLINE_FUNCTION T& rocm_unwrap(std::reference_wrapper x)
+{
+    return x;
+}
+
+template
+struct rocm_capture_fn
+{
+    F f;
+    T data;
+
+    KOKKOS_INLINE_FUNCTION rocm_capture_fn(F f_, T x) 
+    : f(f_), data(x)
+    {}
+
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(Ts&&... xs) const
+    {
+        f(rocm_unwrap(data), static_cast(xs)...);
+    }
+};
+
+template
+KOKKOS_INLINE_FUNCTION rocm_capture_fn rocm_capture(F f, T x)
+{
+    return {f, x};
+}
+
+template
+KOKKOS_INLINE_FUNCTION auto rocm_capture(F f, T x, U y, Ts... xs) -> decltype(rocm_capture(rocm_capture(f, x), y, xs...))
+{
+    return rocm_capture(rocm_capture(f, x), y, xs...);
+}
+
+struct rocm_apply_op
+{
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(F&& f, Ts&&... xs) const
+    {
+        f(static_cast(xs)...);
+    }
+};
+
+}}
+
+#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp
similarity index 68%
rename from lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
rename to lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp
index 6e34b8a943..d3d150703e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp
@@ -41,40 +41,32 @@
 //@HEADER
 */
 
-
-#ifndef KOKKOS_SPINWAIT_HPP
-#define KOKKOS_SPINWAIT_HPP
-
-#include 
-
-#include 
+#if !defined( KOKKOS_ROCM_JOIN_H )
+#define KOKKOS_ROCM_JOIN_H
 
 namespace Kokkos {
 namespace Impl {
 
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
 
-void spinwait_while_equal( volatile int32_t & flag , const int32_t value );
-void spinwait_until_equal( volatile int32_t & flag , const int32_t value );
+// Adaptor to use ValueJoin with standard algorithms
+template
+struct join_operator
+{
+  const F* fp;
+  template
+  T operator()(T x, const U& y) const
+  {
+    Joiner::join(*fp, &x, &y);
+    return x;
+  }
+};
 
-void spinwait_while_equal( volatile int64_t & flag , const int64_t value );
-void spinwait_until_equal( volatile int64_t & flag , const int64_t value );
-#else
+template
+join_operator make_join_operator(const F& f)
+{
+  return join_operator{&f};
+}
 
-KOKKOS_INLINE_FUNCTION
-void spinwait_while_equal( volatile int32_t & , const int32_t ) {}
-KOKKOS_INLINE_FUNCTION
-void spinwait_until_equal( volatile int32_t & , const int32_t ) {}
-
-KOKKOS_INLINE_FUNCTION
-void spinwait_while_equal( volatile int64_t & , const int64_t ) {}
-KOKKOS_INLINE_FUNCTION
-void spinwait_until_equal( volatile int64_t & , const int64_t ) {}
+}}
 
 #endif
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-#endif /* #ifndef KOKKOS_SPINWAIT_HPP */
-
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
new file mode 100644
index 0000000000..04f4754db2
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
@@ -0,0 +1,1417 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+#include 
+
+
+namespace Kokkos {
+namespace Impl {
+
+struct ROCmTeamMember ;
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::Experimental::ROCm, Properties ... >: public PolicyTraits {
+private:
+  int m_league_size ;
+  int m_team_size ;
+  int m_vector_length ;
+  int m_team_scratch_size[2] ;
+  int m_thread_scratch_size[2] ;
+  int m_chunk_size ;
+
+
+public:
+
+  using execution_policy = TeamPolicyInternal ;
+  using execution_space  = Kokkos::Experimental::ROCm ;
+  typedef PolicyTraits traits;
+
+  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_vector_length = p.m_vector_length;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    return *this;
+  }
+
+  TeamPolicyInternal()
+    : m_league_size( 0 )
+    , m_team_size( 0 )
+    , m_vector_length( 0 )
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+   {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const int arg_team_size )
+    : m_league_size( arg_league_size ),
+      m_team_size( arg_team_size )
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const int arg_team_size
+            , const int vector_length_request=1)
+    : m_league_size( arg_league_size ),
+      m_team_size( arg_team_size ),
+      m_vector_length (vector_length_request)
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const Kokkos::AUTO_t )
+    : m_league_size( arg_league_size ), m_team_size( -1 )
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const Kokkos::AUTO_t
+            , const int vector_length_request)
+    : m_league_size( arg_league_size ),
+      m_team_size( -1 ),
+      m_vector_length (vector_length_request)
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  inline int chunk_size() const { return m_chunk_size ; }
+
+  /** \brief set chunk_size to a discrete value*/
+  KOKKOS_INLINE_FUNCTION TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const {
+    TeamPolicyInternal p = *this;
+    p.m_chunk_size = chunk_size_;
+    return p;
+  }
+
+  /** \brief set per team scratch size for a specific level of the scratch hierarchy */
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    return p;
+  };
+
+  /** \brief set per thread scratch size for a specific level of the scratch hierarchy */
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+  /** \brief set per thread and per team scratch size for a specific level of the scratch hierarchy */
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+// TODO:  evaluate proper team_size_max requirements
+  template< class Functor_Type>
+  KOKKOS_INLINE_FUNCTION static
+  int team_size_max( const Functor_Type & functor)
+  {
+    typedef typename Kokkos::Impl::FunctorValueTraits::value_type value_type;
+    return team_size_recommended(functor);
+    // return std::min(Kokkos::Impl::get_max_tile_size() / sizeof(value_type), Kokkos::Impl::get_max_tile_thread());
+  }
+
+  template< class Functor_Type>
+  KOKKOS_INLINE_FUNCTION static int team_size_recommended(const Functor_Type & functor)
+  { return Kokkos::Impl::get_tile_size::value_type>(); }
+
+  template< class Functor_Type >
+  KOKKOS_INLINE_FUNCTION static int team_size_recommended(const Functor_Type &functor, const int vector_length)
+ {
+   int max = team_size_recommended( functor )/vector_length;
+   if(max < 1) max = 1;
+   return(max);
+ }
+
+  template
+  KOKKOS_INLINE_FUNCTION int team_size(const F& f) const { return (m_team_size > 0) ? m_team_size : team_size_recommended(f); }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return (m_team_size > 0) ? m_team_size : Impl::get_max_tile_thread(); ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+
+
+  inline int vector_length()   const { return m_vector_length ; }
+  inline int scratch_size(int level, int team_size_ = -1) const {
+    if(team_size_<0) team_size_ = m_team_size;
+    return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level];
+  }
+  inline size_t team_scratch_size(int level) const {
+    return m_team_scratch_size[level];
+  }
+  inline size_t thread_scratch_size(int level) const {
+    return m_thread_scratch_size[level];
+  }
+
+  typedef Impl::ROCmTeamMember member_type;
+};
+
+  struct ROCmTeamMember {
+    typedef Kokkos::Experimental::ROCm                             execution_space ;
+    typedef Kokkos::ScratchMemorySpace scratch_memory_space ;
+
+    KOKKOS_INLINE_FUNCTION
+    const scratch_memory_space & team_shmem() const 
+      { return m_team_shared.set_team_thread_mode(0,1,0); }
+    KOKKOS_INLINE_FUNCTION
+    const execution_space::scratch_memory_space & team_scratch(const int& level) const
+      { return m_team_shared.set_team_thread_mode(level,1,0) ; }
+    KOKKOS_INLINE_FUNCTION
+    const execution_space::scratch_memory_space & thread_scratch(const int& level) const
+      { return m_team_shared.set_team_thread_mode(level,
+                                             team_size(),
+                                             team_rank()) ; }
+
+
+    /* Rank of this team within the league of teams */
+    KOKKOS_INLINE_FUNCTION int league_rank() const { return m_idx.tile[0]; }
+    /* Number of teams in the league */
+    KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; }
+    /* Rank of this thread within this team */
+    KOKKOS_INLINE_FUNCTION int team_rank() const { return m_idx.local[0] / m_vector_length; }
+    /* Rank of this thread within this thread */
+    KOKKOS_INLINE_FUNCTION int vector_rank() const { return m_idx.local[0] % m_vector_length; }
+    KOKKOS_INLINE_FUNCTION int lindex() const { return m_idx.local[0]; }
+    KOKKOS_INLINE_FUNCTION int gindex() const { return m_idx.global[0]; }
+    KOKKOS_INLINE_FUNCTION int tindex() const { return m_idx.tile[0]; }
+    KOKKOS_INLINE_FUNCTION int tile_dim() const { return m_idx.tile_dim[0]; }
+    KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size; }
+    KOKKOS_INLINE_FUNCTION int vector_length() const { return m_vector_length; }
+
+
+    KOKKOS_INLINE_FUNCTION
+    ROCmTeamMember( const hc::tiled_index< 1 > & arg_idx, int league_size_,int team_size_ )
+      : m_league_size( league_size_ )
+      , m_team_size( team_size_ )
+      , m_team_shared( nullptr, 0 )
+      , m_vector_length( 1 )
+      , m_idx( arg_idx )
+      {}
+
+    KOKKOS_INLINE_FUNCTION
+    ROCmTeamMember( const hc::tiled_index< 1 > & arg_idx, int league_size_,int team_size_, char * shared,  std::size_t shsize, std::size_t scratch_size0, char * scratch_ptr, std::size_t scratch_size1, std::size_t vector_length)
+      : m_league_size( league_size_ )
+      , m_team_size( team_size_ )
+      , m_team_shared( shared +  
+                          arg_idx.tile[0]*(shsize+scratch_size0), 
+                       (shsize+scratch_size0)*league_size_, 
+                       scratch_ptr + arg_idx.tile[0]*scratch_size1, 
+                       scratch_size1*league_size_)
+      , m_vector_length( vector_length )
+      , m_idx( arg_idx )
+      {}
+
+    KOKKOS_INLINE_FUNCTION
+    void team_barrier() const {
+      m_idx.barrier.wait();
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    void team_broadcast(const ValueType& value, const int& thread_id ) const 
+    {
+      static_assert(std::is_trivially_default_constructible(), "Only trivial constructible types can be broadcasted");
+      tile_static ValueType local_value;
+      zero_init(local_value);
+      if (this->team_rank() == thread_id) {
+        local_value = value;
+      }
+      this->team_barrier();
+      value = local_value;
+    }
+// Reduce across a team of threads.
+//
+// Each thread has vector_length elements.
+// This reduction is for TeamThreadRange operations, where the range
+// is spread across threads.  Effectively, there are vector_length
+// independent reduction operations.
+// This is different from a reduction across the elements of a thread,
+// which reduces every vector element.
+
+    template< class ValueType, class JoinOp >
+    KOKKOS_INLINE_FUNCTION
+    ValueType team_reduce( const ValueType & value , const JoinOp & op_in) const
+    {
+      typedef JoinLambdaAdapter JoinOpFunctor ;
+      const JoinOpFunctor op(op_in);
+
+      tile_static ValueType buffer[512];
+      const auto local = lindex();
+      const auto team  = team_rank();
+      auto vector_rank = local%m_vector_length;
+      auto thread_base = team*m_vector_length;
+
+      const std::size_t size = next_pow_2(m_team_size+1)/2;
+#if defined(ROCM15)
+      buffer[local] = value;
+#else
+        // ROCM 1.5 handles address spaces better, previous version didn't
+      lds_for(buffer[local], [&](ValueType& x)
+      {
+          x = value;
+      });
+#endif
+      m_idx.barrier.wait();
+
+      for(std::size_t s = 1; s < size; s *= 2)
+      {
+          const std::size_t index = 2 * s * team;
+          if (index < size)
+          {
+#if defined(ROCM15)
+                op.join(buffer[vector_rank+index*m_vector_length],
+                        buffer[vector_rank+(index+s)*m_vector_length]);
+#else
+              lds_for(buffer[vector_rank+index*m_vector_length], [&](ValueType& x)
+              {
+                  lds_for(buffer[vector_rank+(index+s)*m_vector_length],
+                                [&](ValueType& y)
+                  {
+                      op.join(x, y);
+                  });
+              });
+#endif
+          }
+          m_idx.barrier.wait();
+      }
+
+      if (local == 0)
+      {
+          for(int i=size*m_vector_length; i
+    KOKKOS_INLINE_FUNCTION
+    typename std::enable_if< is_reducer< ReducerType >::value >::type
+    team_reduce( const ReducerType & reducer) const
+    {
+      typedef typename ReducerType::value_type value_type ;
+
+      tile_static value_type buffer[512];
+      const auto local = lindex();
+      const auto team  = team_rank();
+      auto vector_rank = local%m_vector_length;
+      auto thread_base = team*m_vector_length;
+
+      const std::size_t size = next_pow_2(m_team_size+1)/2;
+#if defined(ROCM15)
+      buffer[local] = reducer.reference();
+#else
+        // ROCM 1.5 handles address spaces better, previous version didn't
+      lds_for(buffer[local], [&](ValueType& x)
+      {
+          x = value;
+      });
+#endif
+      m_idx.barrier.wait();
+
+      for(std::size_t s = 1; s < size; s *= 2)
+      {
+          const std::size_t index = 2 * s * team;
+          if (index < size)
+          {
+#if defined(ROCM15)
+                reducer.join(buffer[vector_rank+index*m_vector_length],
+                        buffer[vector_rank+(index+s)*m_vector_length]);
+#else
+              lds_for(buffer[vector_rank+index*m_vector_length], [&](ValueType& x)
+              {
+                  lds_for(buffer[vector_rank+(index+s)*m_vector_length],
+                                [&](ValueType& y)
+                  {
+                      reducer.join(x, y);
+                  });
+              });
+#endif
+          }
+          m_idx.barrier.wait();
+      }
+
+      if (local == 0)
+      {
+          for(int i=size*m_vector_length; i
+    KOKKOS_INLINE_FUNCTION
+    ValueType thread_reduce( const ValueType & value , const JoinOp & op_in) const
+    {
+      typedef JoinLambdaAdapter JoinOpFunctor ;
+      const JoinOpFunctor op(op_in);
+
+      const auto local = m_idx.local[0];
+      tile_static ValueType buffer[512];
+      const std::size_t size = m_vector_length; //vector length must be power of 2
+      auto vector_rank = local%m_vector_length;
+      auto thread_base = team_rank()*m_vector_length;
+      lds_for(buffer[local], [&](ValueType& x)
+      {
+          x = value;
+      });
+      m_idx.barrier.wait();
+      for(std::size_t s = 1; s < size; s *= 2)
+      {
+          const std::size_t index = 2 * s * vector_rank;
+          if (index < size)
+          {
+#if defined(ROCM15)
+              op.join(buffer[thread_base+index], buffer[thread_base+index+s]);
+#else
+
+              lds_for(buffer[thread_base+index], [&](ValueType& x)
+              {
+                  lds_for(buffer[thread_base+index+s], [&](ValueType& y)
+                  {
+                      op.join(x, y);
+                  });
+              });
+#endif
+          }
+          m_idx.barrier.wait();
+      }
+
+      m_idx.barrier.wait();
+      return buffer[thread_base];
+    }
+
+  template< typename ReducerType >
+  KOKKOS_INLINE_FUNCTION static
+  typename std::enable_if< is_reducer< ReducerType >::value >::type
+  vector_reduce( ReducerType const & reducer )
+    {
+      #ifdef __HCC_ACCELERATOR__
+      if(blockDim_x == 1) return;
+
+      // Intra vector lane shuffle reduction:
+      typename ReducerType::value_type tmp ( reducer.reference() );
+
+      for ( int i = blockDim_x ; ( i >>= 1 ) ; ) {
+        shfl_down( reducer.reference() , i , blockDim_x );
+        if ( (int)threadIdx_x < i ) { reducer.join( tmp , reducer.reference() ); }
+      }
+
+      // Broadcast from root lane to all other lanes.
+      // Cannot use "butterfly" algorithm to avoid the broadcast
+      // because floating point summation is not associative
+      // and thus different threads could have different results.
+
+      shfl( reducer.reference() , 0 , blockDim_x );
+      #endif
+    }
+
+
+
+    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+     *          with intra-team non-deterministic ordering accumulation.
+     *
+     *  The global inter-team accumulation value will, at the end of the
+     *  league's parallel execution, be the scan's total.
+     *  Parallel execution ordering of the league's teams is non-deterministic.
+     *  As such the base value for each team's scan operation is similarly
+     *  non-deterministic.
+     */
+    template< typename Type >
+    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum = nullptr ) const
+    {
+  #if 0
+      const auto local = m_idx.local[0];
+      const auto last = m_team_size - 1;
+      const auto init = 0;
+      tile_static Type buffer[256];
+
+      if (local == last) buffer[0] = init;
+      else buffer[local] = value;
+
+      m_idx.barrier.wait();
+
+      for(std::size_t s = 1; s < m_team_size; s *= 2)
+      {
+          if (local >= s) buffer[local] += buffer[local - s];
+          m_idx.barrier.wait();
+      }
+
+      if ( global_accum )
+      { 
+         if(local == last)
+         {
+            atomic_fetch_add(global_accum, buffer[local] + value);
+         }
+         m_idx.barrier.wait();
+         buffer[local] += *global_accum;
+      }
+      m_idx.barrier.wait();
+      return buffer[local];
+#else
+      tile_static Type sarray[2][256+1];
+      int lid = m_idx.local[0];
+      int lp1 = lid+1;
+
+      int toggle = 1;
+      int _toggle = 0;
+      m_idx.barrier.wait();
+
+      if(lid == 0) 
+      {
+         sarray[1][0] = 0;
+         sarray[0][0] = 0;
+      }
+      sarray[1][lp1] = value;
+
+      m_idx.barrier.wait();
+      for(int stride = 1; stride < m_team_size; stride*=2)
+      {
+         if(lid >= stride)
+         {
+            sarray[_toggle][lp1] =
+                          sarray[toggle][lp1]+sarray[toggle][lp1-stride];
+         }
+         else
+         {
+            sarray[_toggle][lp1] = sarray[toggle][lp1];
+         }
+         toggle = _toggle;
+         _toggle = 1-toggle;
+         m_idx.barrier.wait();
+      }
+
+      if ( global_accum )
+      { 
+         if(m_team_size == lp1)
+         {
+            sarray[toggle][m_team_size] = atomic_fetch_add(global_accum,sarray[toggle][m_team_size]);
+         }
+         m_idx.barrier.wait();
+         sarray[toggle][lid] += sarray[toggle][m_team_size];
+      }
+      m_idx.barrier.wait();
+      return sarray[toggle][lid];
+#endif
+    }
+
+  private:
+    int m_league_size ;
+    int m_team_size ;
+    const scratch_memory_space  m_team_shared;
+
+  public:
+    int m_vector_length;
+    hc::tiled_index<1> m_idx;
+  };
+}
+} // namespace Kokkos
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::RangePolicy< Traits... >, Kokkos::Experimental::ROCm >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits... > Policy ;
+
+public:
+
+  inline
+  ParallelFor( const FunctorType & f
+             , const Policy      & policy )
+    {
+
+
+      const auto len = policy.end()-policy.begin();
+      const auto offset = policy.begin();
+      if(len == 0) return;
+// define a lambda to work around a compiler issue.  The compiler does not
+// properly dereference f inside the pfe.
+auto foo = [=](size_t i){rocm_invoke(f, i);};
+
+#if __hcc_workweek__ > 16600
+      hc::parallel_for_each(hc::extent<1>(len) , [=](const hc::index<1> & idx) [[hc]]  [[hc_max_workgroup_dim(1024,1,1)]]
+#else
+      hc::parallel_for_each(hc::extent<1>(len).tile(256) , [=](const hc::index<1> & idx) [[hc]]
+#endif
+      {
+        if(idx[0]
+class ParallelFor< F
+                 , Kokkos::TeamPolicy< Traits... >
+                 , Kokkos::Experimental::ROCm >
+{
+  using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >;
+  typedef Kokkos::Impl::FunctorValueTraits ValueTraits;
+
+public:
+  inline
+  ParallelFor( const F & f
+             , const Policy      & policy )
+    {
+      const auto league_size  = policy.league_size();
+      const auto team_size    = policy.team_size();
+      const int vector_length = policy.vector_length();
+      const auto total_size   = league_size * team_size * vector_length;
+      const int scratch_size0 = policy.scratch_size(0,team_size);
+      const int scratch_size1 = policy.scratch_size(1,team_size);
+
+      if(total_size == 0) return;
+
+      const auto shared_size = FunctorTeamShmemSize< F >::value( f , team_size );
+      char * scratch = NULL;
+      char * shared = (char *)rocm_device_allocate(shared_size * league_size +
+                                                   scratch_size0*league_size);
+      if(0 flat_extent( total_size );
+
+      hc::tiled_extent< 1 > team_extent = flat_extent.tile(team_size*vector_length);
+      hc::parallel_for_each( team_extent , [=](hc::tiled_index<1> idx) [[hc]]
+      {
+        rocm_invoke(f, typename Policy::member_type(idx, league_size, team_size, shared, shared_size, scratch_size0, scratch, scratch_size1,vector_length));
+      }).wait();
+
+      if(0
+class ParallelReduce<
+  FunctorType , Kokkos::RangePolicy< Traits... >, ReducerType, Kokkos::Experimental::ROCm >
+{
+public:
+
+  typedef Kokkos::RangePolicy< Traits... > Policy ;
+
+  // TODO: Use generic lambdas instead
+  struct invoke_fn
+  {
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(std::size_t size, F&& f, hc::tiled_index<1> idx, tile_desc td, Ts&&... xs) const
+    {
+      auto global = idx.global[0];
+      if (global < size) f(idx.global[0], static_cast(xs)...);
+    }
+  };
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType  & f,
+                  const Policy       & policy,
+                  const ViewType & result_view,
+                  typename std::enable_if<
+                               Kokkos::is_view< ViewType >::value &&
+                              !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    {
+      typedef typename Policy::work_tag Tag;
+      typedef Kokkos::Impl::FunctorValueTraits< FunctorType , Tag > ValueTraits;
+      typedef Kokkos::Impl::FunctorValueInit< FunctorType , Tag > ValueInit;
+      typedef typename ValueTraits::reference_type reference_type;
+
+      const auto total_size = policy.end() - policy.begin();
+
+      if(total_size==0) {
+        if (result_view.data()) {
+           ValueInit::init( f , result_view.data() );
+        }
+        return;
+      }
+
+      Kokkos::Impl::reduce_enqueue< Tag >
+        ( total_size 
+        , f
+        , InvalidType{}
+        , rocm_capture(invoke_fn{}, total_size)
+        , result_view.data()
+        , result_view.extent(0)
+        );
+    }
+
+  inline
+  ParallelReduce( const FunctorType & f,
+                  Policy       policy,
+                  const ReducerType& reducer )
+  {
+      typedef typename Policy::work_tag Tag;
+
+      typedef Kokkos::Impl::if_c< std::is_same::value,                                   FunctorType, ReducerType> ReducerConditional;
+      typedef typename ReducerConditional::type ReducerTypeFwd;
+      typedef Kokkos::Impl::FunctorValueTraits< FunctorType , Tag > ValueTraits;
+      typedef Kokkos::Impl::FunctorValueInit< ReducerType, Tag > ValueInit ;
+
+      typedef typename ValueTraits::reference_type reference_type;
+
+      const auto total_size = policy.end() - policy.begin();
+
+      if(total_size==0) {
+        if (reducer.view().data()) {
+           ValueInit::init( ReducerConditional::select(f,reducer), 
+                            reducer.view().data() );
+        }
+        return;
+      }
+
+      Kokkos::Impl::reduce_enqueue< Tag >
+        ( total_size 
+        , f
+        , reducer
+        , rocm_capture(invoke_fn{}, total_size)
+        , reducer.view().data()
+        , reducer.view().extent(0)
+        );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void execute() const {}
+
+};
+
+template< class FunctorType, class ReducerType, class... Traits >
+class ParallelReduce<
+   FunctorType , Kokkos::TeamPolicy< Traits... >, ReducerType, Kokkos::Experimental::ROCm >
+{
+  using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >;
+  typedef Kokkos::Impl::FunctorValueTraits ValueTraits;
+
+public:
+
+  struct invoke_fn
+  {
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(Create&& create, F&& f, hc::tiled_index<1> idx, tile_desc td, Ts&&... xs) const
+    {
+      f(create(idx, td), static_cast(xs)...);
+    }
+  };
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType  & f,
+                  const Policy       & policy,
+                  const ViewType     & result_view,
+                typename std::enable_if<
+                  Kokkos::is_view< ViewType >::value &&
+                  !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    {
+      const int league_size = policy.league_size();
+      const int team_size = policy.team_size(f);
+      const int vector_length = policy.vector_length();
+      const int scratch_size0 = policy.scratch_size(0,team_size);
+      const int scratch_size1 = policy.scratch_size(1,team_size);
+      const int total_size = league_size * team_size ;
+
+      if(total_size == 0) return;
+
+      const int reduce_size = ValueTraits::value_size( f );
+      const int shared_size = FunctorTeamShmemSize< FunctorType >::value( f , team_size );
+
+      char * shared;
+      char * scratch = NULL;
+
+      shared = (char *)rocm_device_allocate(league_size *
+                             (shared_size + scratch_size0));
+      if(0 idx, tile_desc td) 
+      { 
+
+        return typename Policy::member_type(idx, league_size, td.team_size, 
+                                          shared, shared_size, scratch_size0,
+                                          scratch, scratch_size1, 
+                                          vector_length); 
+      };
+
+      Kokkos::Impl::reduce_enqueue< typename Policy::work_tag >
+      ( total_size*vector_length
+        , f
+        , InvalidType{}
+        , rocm_capture(invoke_fn{}, create_team_member)
+        , result_view.ptr_on_device()
+        , result_view.dimension_0()
+        , team_size 
+        , vector_length 
+        , shared_size
+      );
+
+      if(0::value( f , team_size );
+      const int scratch_size0 = policy.scratch_size(0,team_size);
+      const int scratch_size1 = policy.scratch_size(1,team_size);
+
+      char * shared;
+      char * scratch = NULL;
+      shared = (char *)rocm_device_allocate((shared_size + scratch_size0) *
+                                            league_size);
+      if(0 idx, tile_desc td) 
+      { 
+        return typename Policy::member_type(idx, league_size, td.tile_size, shared, shared_size, scratch_size0, scratch, scratch_size1, vector_length); 
+      };
+
+      Kokkos::Impl::reduce_enqueue< typename Policy::work_tag >
+      ( league_size
+        , f
+        , reducer
+        , rocm_capture(invoke_fn{}, create_team_member)
+        , reducer.view().data()
+        , reducer.view().extent(0),team_size,vector_length
+        , shared_size
+     );
+
+      if(0
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Traits... >, Kokkos::Experimental::ROCm >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits... > Policy;
+  typedef typename Policy::work_tag Tag;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType, Tag>  ValueTraits;
+
+public:
+
+  //----------------------------------------
+
+  inline
+  ParallelScan( const FunctorType & f
+              , const Policy      & policy )
+  {
+    const auto len = policy.end()-policy.begin();
+
+
+    if(len==0) return;
+
+    scan_enqueue(len, f, [](hc::tiled_index<1> idx, int, int) { return idx.global[0]; });
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void execute() const {}
+
+  //----------------------------------------
+};
+
+template< class FunctorType , class... Traits>
+class ParallelScan< FunctorType , Kokkos::TeamPolicy< Traits... >, Kokkos::Experimental::ROCm >
+{
+private:
+
+  using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >;
+  typedef typename Policy::work_tag Tag;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType, Tag>  ValueTraits;
+
+public:
+
+  //----------------------------------------
+
+  inline
+  ParallelScan( const FunctorType & f
+              , const Policy      & policy )
+  {
+    const auto league_size = policy.league_size();
+    const auto team_size = policy.team_size(f);
+    const auto len  = league_size * team_size;
+      
+    if(len == 0) return;
+
+    scan_enqueue(len, f, [&](hc::tiled_index<1> idx, int n_teams, int n_leagues) { return typename Policy::member_type(idx,n_leagues,n_teams); });
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void execute() const {}
+
+  //----------------------------------------
+};
+
+}
+}
+
+namespace Kokkos {
+namespace Impl {
+  template
+  struct TeamThreadRangeBoundariesStruct {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+    const ROCmTeamMember& thread;
+
+#if defined( __HCC_ACCELERATOR__ )
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( thread_.team_rank() ),
+      end( count ),
+      increment( thread_.team_size() ),
+      thread(thread_)
+    {}
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_,  const iType& begin_, const iType& end_):
+      start( begin_ + thread_.team_rank() ),
+      end( end_ ),
+      increment( thread_.team_size() ),
+      thread(thread_)
+    {}
+#else
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_,  const iType& begin_, const iType& end_):
+      start( begin_ ),
+      end( end_ ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+#endif
+  };
+  template
+  struct ThreadVectorRangeBoundariesStruct {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+    const ROCmTeamMember& thread;
+
+#if defined( __HCC_ACCELERATOR__ )
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( thread_.lindex()%thread_.vector_length() ),
+      end( count ),
+      increment( thread_.vector_length() ),
+      thread(thread_)
+    {}
+
+//    KOKKOS_INLINE_FUNCTION
+//    ThreadVectorRangeBoundariesStruct (const iType& count):
+//      start( 0 ),
+//      end( count ),
+//      increment( 1 )
+//    {}
+#else
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorRangeBoundariesStruct (const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 )
+    {}
+#endif
+  };
+
+}
+}
+
+namespace Kokkos {
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct
+  TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadRangeBoundariesStruct(thread,count);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct::type,Impl::ROCmTeamMember>
+  TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType1& begin, const iType2& end) {
+  typedef typename std::common_type< iType1, iType2 >::type iType;
+  return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct
+  ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorRangeBoundariesStruct(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct PerTeam(const Impl::ROCmTeamMember& thread) {
+  return Impl::ThreadSingleStruct(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct PerThread(const Impl::ROCmTeamMember& thread) {
+  return Impl::VectorSingleStruct(thread);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct& single_struct, const FunctorType& lambda) {
+  if(single_struct.team_member.vector_rank()==0) lambda();
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda) {
+  if((single_struct.team_member.lindex()==0)) lambda();
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) {
+#if defined(ROCM15)
+  // 1.5 needs this more proper restriction on which work units run
+  if( single_struct.team_member.vector_rank()==0) lambda(val);
+  val = shfl(val,0,single_struct.team_member.vector_length());
+#else
+  // but older compilers are fine with this (TestTeamVector::Test< Kokkos::Experimental::ROCm >(4))
+  lambda(val);
+#endif
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) {
+  if(single_struct.team_member.lindex()==0) lambda(val);
+  single_struct.team_member.team_broadcast(val,0);
+}
+
+}
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+  result = loop_boundaries.thread.team_reduce(result,
+                                              Impl::JoinAdd());
+//  Impl::rocm_intra_workgroup_reduction( loop_boundaries.thread, result,
+//               Impl::JoinAdd());
+//  Impl::rocm_inter_workgroup_reduction( loop_boundaries.thread, result,
+//               Impl::JoinAdd());
+}
+
+/** \brief  Inter-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries,
+                     const Lambda & lambda, ReducerType const & reducer) {
+  reducer.init( reducer.reference() );
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,reducer.reference());
+  }
+  loop_boundaries.thread.team_reduce(reducer);
+}
+
+/** \brief  Intra-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& result) {
+
+#if defined(ROCM15)
+  ValueType tmp = result;
+  //  Simpler code works with ROCM1.5
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,tmp);
+  }
+  result = loop_boundaries.thread.team_reduce(tmp,join);
+#else
+  // this workaround freezes up with ROCM1.5, but needed for earlier compilers
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+  result = loop_boundaries.thread.team_reduce(result,join);
+#endif
+//  Impl::rocm_intra_workgroup_reduction( loop_boundaries.thread, result,join);
+//  Impl::rocm_inter_workgroup_reduction( loop_boundaries.thread, result,join);
+}
+
+} //namespace Kokkos
+
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct&
+    loop_boundaries, const Lambda& lambda) {
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+  result = loop_boundaries.thread.thread_reduce(result,Impl::JoinAdd());
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& result) {
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);  
+    loop_boundaries.thread.team_barrier();
+  }
+  result = loop_boundaries.thread.thread_reduce(result,join);
+}
+
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const Lambda & lambda, ReducerType const & reducer) {
+  reducer.init( reducer.reference() );
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,reducer.reference());
+  }
+  loop_boundaries.thread.vector_reduce(reducer);
+}
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ReducerType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ReducerType const & reducer) {
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,reducer.reference());  
+    loop_boundaries.thread.team_barrier();
+  }
+  reducer.reference() = loop_boundaries.thread.thread_reduce(reducer.reference(),join);
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const FunctorType & lambda) {
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+#if (__ROCM_ARCH__ >= 800)
+// adopt the cuda vector shuffle method
+  const int VectorLength = loop_boundaries.increment;
+  int lid = loop_boundaries.thread.lindex();
+  int vector_rank = lid%VectorLength;
+
+  iType loop_bound = ((loop_boundaries.end+VectorLength-1)/VectorLength) * VectorLength;
+  value_type val ;
+  for(int _i = vector_rank; _i < loop_bound; _i += VectorLength) {
+    val = value_type();
+    if(_i 1) {
+      const value_type tmp2 = shfl_up(tmp, 1,VectorLength);
+      if(vector_rank > 0)
+        tmp+=tmp2;
+    }
+    if(vector_rank == 1)
+      result_i = tmp;
+    if (VectorLength > 3) {
+      const value_type tmp2 = shfl_up(tmp, 2,VectorLength);
+      if(vector_rank > 1)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >= 2) &&
+        (vector_rank < 4))
+      result_i = tmp;
+    if (VectorLength > 7) {
+      const value_type tmp2 = shfl_up(tmp, 4,VectorLength);
+      if(vector_rank > 3)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >= 4) &&
+        (vector_rank < 8))
+      result_i = tmp;
+    if (VectorLength > 15) {
+      const value_type tmp2 = shfl_up(tmp, 8,VectorLength);
+      if(vector_rank > 7)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >= 8) &&
+        (vector_rank < 16))
+      result_i = tmp;
+    if (VectorLength > 31) {
+      const value_type tmp2 = shfl_up(tmp, 16,VectorLength);
+      if(vector_rank > 15)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >=16) &&
+        (vector_rank < 32))
+      result_i = tmp;
+    if (VectorLength > 63) {
+      const value_type tmp2 = shfl_up(tmp, 32,VectorLength);
+      if(vector_rank > 31)
+        tmp+=tmp2;
+    }
+
+    if (vector_rank >= 32)
+      result_i = tmp;
+
+    val = scan_val + result_i - val;
+    scan_val += shfl(tmp,VectorLength-1,VectorLength);
+    if(_i
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
+
+namespace Kokkos {
+namespace Impl {
+
+template
+T* reduce_value(T* x, std::true_type) [[hc]]
+{
+  return x;
+}
+
+template
+T& reduce_value(T* x, std::false_type) [[hc]]
+{
+  return *x;
+}
+
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+struct always_true
+{
+    template
+    bool operator()(Ts&&...) const
+    {
+        return true;
+    }
+};
+#endif
+
+template< class Tag, class F, class ReducerType, class Invoker, class T >
+void reduce_enqueue(
+  const int szElements,  // size of the extent
+  const F & f,
+  const ReducerType& reducer,
+  Invoker invoke,
+  T * const output_result,
+  int const output_length,
+  const int team_size=64,
+  const int vector_size=1,
+  int const shared_size=0)
+{
+  using namespace hc ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, F, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, Tag, void >::type TagFwd;
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , TagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit< ReducerTypeFwd , TagFwd >   ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin< ReducerTypeFwd , TagFwd >   ValueJoin ;
+  typedef Kokkos::Impl::FunctorFinal< ReducerTypeFwd , TagFwd >       ValueFinal ;
+
+  typedef typename ValueTraits::pointer_type   pointer_type ;
+  typedef typename ValueTraits::reference_type reference_type ;
+
+  if (output_length < 1) return;
+
+  const auto td = get_tile_desc(szElements,output_length,team_size,vector_size, shared_size);
+
+  // allocate host and device memory for the results from each team
+  std::vector result_cpu(td.num_tiles*output_length);
+  hc::array result(td.num_tiles*output_length);
+
+  auto fut = tile_for(td, [=,&result](hc::tiled_index<1> t_idx, tile_buffer buffer) [[hc]] 
+  {
+      const auto local = t_idx.local[0];
+      const auto global = t_idx.global[0];
+      const auto tile = t_idx.tile[0];
+
+      buffer.action_at(local, [&](T* state)
+      {
+          ValueInit::init(ReducerConditional::select(f, reducer), state);
+          invoke(make_rocm_invoke_fn(f), t_idx, td, reduce_value(state, std::is_pointer()));
+      });
+      t_idx.barrier.wait();
+
+      // Reduce within a tile using multiple threads.
+// even though buffer.size is always 64, the value 64 must be hard coded below
+// due to a compiler bug
+//      for(std::size_t s = 1; s < buffer.size(); s *= 2)
+      for(std::size_t s = 1; s < 64; s *= 2)
+      {
+          const std::size_t index = 2 * s * local;
+//          if (index < buffer.size())
+          if (index < 64)
+          {
+              buffer.action_at(index, index + s, [&](T* x, T* y)
+              {
+                  ValueJoin::join(ReducerConditional::select(f, reducer), x, y);
+              });
+          }
+          t_idx.barrier.wait();
+      }
+
+      // Store the tile result in the global memory.
+      if (local == 0)
+      {
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+          // Workaround for assigning from LDS memory: std::copy should work
+          // directly
+          buffer.action_at(0, [&](T* x)
+          {
+#if ROCM15
+// new ROCM 15 address space changes aren't implemented in std algorithms yet
+              auto * src = reinterpret_cast(x);
+              auto * dest = reinterpret_cast(result.data()+tile*output_length);
+              for(int i=0; i
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#if defined( __HCC__ ) && defined( KOKKOS_ENABLE_ROCM )
+
+//#include 
+
+#include 
+#include 
+#include 
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl( T & out , T const & in , int lane ,
+  typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
+{
+  *reinterpret_cast(&out) =
+    __shfl( *reinterpret_cast(&in) , lane , width );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl( T & out , T const & in , int lane ,
+  typename std::enable_if
+    < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) )
+    , int >::type width )
+{
+  enum : int { N = sizeof(T) / sizeof(int) };
+
+  for ( int i = 0 ; i < N ; ++i ) {
+    reinterpret_cast(&out)[i] =
+      __shfl( reinterpret_cast(&in)[i] , lane , width );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_down( T & out , T const & in , int delta ,
+  typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
+{
+  *reinterpret_cast(&out) =
+    __shfl_down( *reinterpret_cast(&in) , delta , width );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_down( T & out , T const & in , int delta ,
+  typename std::enable_if
+    < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) )
+    , int >::type width )
+{
+  enum : int { N = sizeof(T) / sizeof(int) };
+
+  for ( int i = 0 ; i < N ; ++i ) {
+    reinterpret_cast(&out)[i] =
+      __shfl_down( reinterpret_cast(&in)[i] , delta , width );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_up( T & out , T const & in , int delta ,
+  typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
+{
+  *reinterpret_cast(&out) =
+    __shfl_up( *reinterpret_cast(&in) , delta , width );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_up( T & out , T const & in , int delta ,
+  typename std::enable_if
+    < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) )
+    , int >::type width )
+{
+  enum : int { N = sizeof(T) / sizeof(int) };
+
+  for ( int i = 0 ; i < N ; ++i ) {
+    reinterpret_cast(&out)[i] =
+      __shfl_up( reinterpret_cast(&in)[i] , delta , width );
+  }
+}
+#if 0
+//----------------------------------------------------------------------------
+/** \brief  Reduce within a workgroup over team.vector_length(), the "vector" dimension.
+ *
+ *  This will be called within a nested, intra-team parallel operation.
+ *  Use shuffle operations to avoid conflicts with shared memory usage.
+ *
+ *  Requires:
+ *    team.vector_length() is power of 2
+ *    team.vector_length() <= 32 (one workgroup)
+ *
+ *  Cannot use "butterfly" pattern because floating point
+ *  addition is non-associative.  Therefore, must broadcast
+ *  the final result.
+ */
+template< class Reducer >
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_workgroup_vector_reduce( Reducer const & reducer )
+{
+  static_assert(
+    std::is_reference< typename Reducer::reference_type >::value , "" );
+
+  if ( 1 < team.vector_length() ) {
+
+    typename Reducer::value_type tmp ;
+
+    for ( int i = team.vector_length() ; ( i >>= 1 ) ; ) {
+
+      rocm_shfl_down( tmp , reducer.reference() , i , team.vector_length() );
+
+      if ( team.vector_rank() < i ) { reducer.join( reducer.data() , & tmp ); }
+    }
+
+    // Broadcast from root "lane" to all other "lanes"
+
+    rocm_shfl( reducer.reference() , reducer.reference() , 0 , team.vector_length() );
+  }
+}
+
+/** \brief  Inclusive scan over team.vector_length(), the "vector" dimension.
+ *
+ *  This will be called within a nested, intra-team parallel operation.
+ *  Use shuffle operations to avoid conflicts with shared memory usage.
+ *
+ *  Algorithm is concurrent bottom-up reductions in triangular pattern
+ *  where each ROCM thread is the root of a reduction tree from the
+ *  zeroth ROCM thread to itself.
+ *
+ *  Requires:
+ *    team.vector_length() is power of 2
+ *    team.vector_length() <= 32 (one workgroup)
+ */
+template< typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_workgroup_vector_inclusive_scan( ValueType & local )
+{
+  ValueType tmp ;
+
+  // Bottom up:
+  //   [t] += [t-1] if t >= 1
+  //   [t] += [t-2] if t >= 2
+  //   [t] += [t-4] if t >= 4
+  // ...
+
+  for ( int i = 1 ; i < team.vector_length() ; i <<= 1 ) {
+
+    rocm_shfl_up( tmp , local , i , team.vector_length() );
+
+    if ( i <= team.vector_rank() ) { local += tmp ; }
+  }
+}
+#endif
+
+//----------------------------------------------------------------------------
+/*
+ *  Algorithmic constraints:
+ *   (a) threads with same team.team_rank() have same value
+ *   (b) team.vector_length() == power of two
+ *   (c) blockDim.z == 1
+ */
+
+template< class ValueType , class JoinOp>
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_workgroup_reduction( const ROCmTeamMember& team, 
+                                       ValueType& result,
+                                       const JoinOp& join) {
+
+  unsigned int shift = 1;
+  int max_active_thread = team.team_size();
+
+  //Reduce over values from threads with different team.team_rank()
+  while(team.vector_length() * shift < 32 ) {
+    const ValueType tmp = shfl_down(result, team.vector_length()*shift,32u);
+    //Only join if upper thread is active (this allows non power of two for team.team_size()
+    if(team.team_rank() + shift < max_active_thread)
+      join(result , tmp);
+    shift*=2;
+  }
+
+  result = shfl(result,0,32);
+}
+
+template< class ValueType , class JoinOp>
+KOKKOS_INLINE_FUNCTION
+void rocm_inter_workgroup_reduction( const ROCmTeamMember& team,
+                                       ValueType& value,
+                                       const JoinOp& join) {
+
+  #define STEP_WIDTH 4
+  
+  tile_static ValueType sh_result[256];
+  int max_active_thread = team.team_size();
+  ValueType* result = (ValueType*) & sh_result;
+  const unsigned step = 256 / team.vector_length();
+  unsigned shift = STEP_WIDTH;
+  const int id = team.team_rank()%step==0?team.team_rank()/step:65000;
+  if(id < STEP_WIDTH ) {
+    result[id] = value;
+  }
+  team.team_barrier();
+
+  while (shift<=max_active_thread/step) {
+    if(shift<=id && shift+STEP_WIDTH>id && team.vector_rank()==0) {
+      join(result[id%STEP_WIDTH],value);
+    }
+    team.team_barrier();
+    shift+=STEP_WIDTH;
+  }
+
+
+  value = result[0];
+  for(int i = 1; (i*step
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_block_reduction( ROCmTeamMember& team,
+                                        ValueType& value,
+                                        const JoinOp& join,
+                                        const int max_active_thread) {
+  rocm_intra_workgroup_reduction(team,value,join,max_active_thread);
+  rocm_inter_workgroup_reduction(team,value,join,max_active_thread);
+}
+
+template< class FunctorType , class JoinOp , class ArgTag = void >
+KOKKOS_INLINE_FUNCTION
+bool rocm_inter_block_reduction( ROCmTeamMember& team,
+                                 typename FunctorValueTraits< FunctorType , ArgTag >::reference_type  value,
+                                 typename FunctorValueTraits< FunctorType , ArgTag >::reference_type  neutral,
+                                 const JoinOp& join,
+                                 ROCm::size_type * const m_scratch_space,
+                                 typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type const result,
+                                 ROCm::size_type * const m_scratch_flags,
+                                 const int max_active_thread) {
+#ifdef __ROCM_ARCH__
+  typedef typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type pointer_type;
+  typedef typename FunctorValueTraits< FunctorType , ArgTag >::value_type value_type;
+
+  //Do the intra-block reduction with shfl operations and static shared memory
+  rocm_intra_block_reduction(value,join,max_active_thread);
+
+  const unsigned id = team.team_rank()*team.vector_length() + team.vector_rank();
+
+  //One thread in the block writes block result to global scratch_memory
+  if(id == 0 ) {
+    pointer_type global = ((pointer_type) m_scratch_space) + blockIdx.x;
+    *global = value;
+  }
+
+  //One workgroup of last block performs inter block reduction through loading the block values from global scratch_memory
+  bool last_block = false;
+
+  team.team_barrier();
+  if ( id < 32 ) {
+    ROCm::size_type count;
+
+    //Figure out whether this is the last block
+    if(id == 0)
+      count = Kokkos::atomic_fetch_add(m_scratch_flags,1);
+    count = Kokkos::shfl(count,0,32);
+
+    //Last block does the inter block reduction
+    if( count == gridDim.x - 1) {
+      //set flag back to zero
+      if(id == 0)
+        *m_scratch_flags = 0;
+      last_block = true;
+      value = neutral;
+
+      pointer_type const volatile global = (pointer_type) m_scratch_space ;
+
+      //Reduce all global values with splitting work over threads in one workgroup
+      const int step_size = team.vector_length()*team.team_size() < 32 ? team.vector_length()*team.team_size() : 32;
+      for(int i=id; i 1) {
+        value_type tmp = Kokkos::shfl_down(value, 1,32);
+        if( id + 1 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 2) {
+        value_type tmp = Kokkos::shfl_down(value, 2,32);
+        if( id + 2 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 4) {
+        value_type tmp = Kokkos::shfl_down(value, 4,32);
+        if( id + 4 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 8) {
+        value_type tmp = Kokkos::shfl_down(value, 8,32);
+        if( id + 8 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 16) {
+        value_type tmp = Kokkos::shfl_down(value, 16,32);
+        if( id + 16 < gridDim.x )
+          join(value, tmp);
+      }
+    }
+  }
+
+  //The last block has in its thread=0 the global reduction value through "value"
+  return last_block;
+#else
+  return true;
+#endif
+}
+#endif
+#if 0
+
+//----------------------------------------------------------------------------
+// See section B.17 of ROCm C Programming Guide Version 3.2
+// for discussion of
+//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
+// function qualifier which could be used to improve performance.
+//----------------------------------------------------------------------------
+// Maximize shared memory and minimize L1 cache:
+//   rocmFuncSetCacheConfig(MyKernel, rocmFuncCachePreferShared );
+// For 2.0 capability: 48 KB shared and 16 KB L1
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+/*
+ *  Algorithmic constraints:
+ *   (a) team.team_size() is a power of two
+ *   (b) team.team_size() <= 512
+ *   (c) team.vector_length() == blockDim.z == 1
+ */
+
+template< bool DoScan , class FunctorType , class ArgTag >
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_block_reduce_scan( const FunctorType & functor ,
+                                   const typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type base_data )
+{
+  typedef FunctorValueTraits< FunctorType , ArgTag >  ValueTraits ;
+  typedef FunctorValueJoin<   FunctorType , ArgTag >  ValueJoin ;
+
+  typedef typename ValueTraits::pointer_type  pointer_type ;
+
+  const unsigned value_count   = ValueTraits::value_count( functor );
+  const unsigned BlockSizeMask = team.team_size() - 1 ;
+
+  // Must have power of two thread count
+
+  if ( BlockSizeMask & team.team_size() ) { Kokkos::abort("ROCm::rocm_intra_block_scan requires power-of-two blockDim"); }
+
+#define BLOCK_REDUCE_STEP( R , TD , S )  \
+  if ( ! ( R & ((1<<(S+1))-1) ) ) { ValueJoin::join( functor , TD , (TD - (value_count<
+KOKKOS_INLINE_FUNCTION
+bool rocm_single_inter_block_reduce_scan( const FunctorType     & functor ,
+                                          const ROCm::size_type   block_id ,
+                                          const ROCm::size_type   block_count ,
+                                          ROCm::size_type * const shared_data ,
+                                          ROCm::size_type * const global_data ,
+                                          ROCm::size_type * const global_flags )
+{
+  typedef ROCm::size_type                  size_type ;
+  typedef FunctorValueTraits< FunctorType , ArgTag >  ValueTraits ;
+  typedef FunctorValueJoin<   FunctorType , ArgTag >  ValueJoin ;
+  typedef FunctorValueInit<   FunctorType , ArgTag >  ValueInit ;
+  typedef FunctorValueOps<    FunctorType , ArgTag >  ValueOps ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef typename ValueTraits::value_type      value_type ;
+
+  // '__ffs' = position of the least significant bit set to 1.
+  // 'team.team_size()' is guaranteed to be a power of two so this
+  // is the integral shift value that can replace an integral divide.
+  const unsigned BlockSizeShift = __ffs( team.team_size() ) - 1 ;
+  const unsigned BlockSizeMask  = team.team_size() - 1 ;
+
+  // Must have power of two thread count
+  if ( BlockSizeMask & team.team_size() ) { Kokkos::abort("ROCm::rocm_single_inter_block_reduce_scan requires power-of-two blockDim"); }
+
+  const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+    word_count( ValueTraits::value_size( functor ) / sizeof(size_type) );
+
+  // Reduce the accumulation for the entire block.
+  rocm_intra_block_reduce_scan( functor , pointer_type(shared_data) );
+
+  {
+    // Write accumulation total to global scratch space.
+    // Accumulation total is the last thread's data.
+    size_type * const shared = shared_data + word_count.value * BlockSizeMask ;
+    size_type * const global = global_data + word_count.value * block_id ;
+
+#if (__ROCM_ARCH__ < 500)
+    for ( size_type i = team.team_rank() ; i < word_count.value ; i += team.team_size() ) { global[i] = shared[i] ; }
+#else
+    for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; }
+#endif
+
+  }
+
+  // Contributing blocks note that their contribution has been completed via an atomic-increment flag
+  // If this block is not the last block to contribute to this group then the block is done.
+    team.team_barrier();
+  const bool is_last_block =
+    ! team.team_reduce( team.team_rank() ? 0 : ( 1 + atomicInc( global_flags , block_count - 1 ) < block_count ) ,Impl::JoinAdd());
+
+  if ( is_last_block ) {
+
+    const size_type b = ( long(block_count) * long(team.team_rank()) ) >> BlockSizeShift ;
+    const size_type e = ( long(block_count) * long( team.team_rank() + 1 ) ) >> BlockSizeShift ;
+
+    {
+      void * const shared_ptr = shared_data + word_count.value * team.team_rank() ;
+      reference_type shared_value = ValueInit::init( functor , shared_ptr );
+
+      for ( size_type i = b ; i < e ; ++i ) {
+        ValueJoin::join( functor , shared_ptr , global_data + word_count.value * i );
+      }
+    }
+
+    rocm_intra_block_reduce_scan( functor , pointer_type(shared_data) );
+
+    if ( DoScan ) {
+
+      size_type * const shared_value = shared_data + word_count.value * ( team.team_rank() ? team.team_rank() - 1 : team.team_size() );
+
+      if ( ! team.team_rank() ) { ValueInit::init( functor , shared_value ); }
+
+      // Join previous inclusive scan value to each member
+      for ( size_type i = b ; i < e ; ++i ) {
+        size_type * const global_value = global_data + word_count.value * i ;
+        ValueJoin::join( functor , shared_value , global_value );
+        ValueOps ::copy( functor , global_value , shared_value );
+      }
+    }
+  }
+
+  return is_last_block ;
+}
+
+// Size in bytes required for inter block reduce or scan
+template< bool DoScan , class FunctorType , class ArgTag >
+inline
+unsigned rocm_single_inter_block_reduce_scan_shmem( const FunctorType & functor , const unsigned BlockSize )
+{
+  return ( BlockSize + 2 ) * Impl::FunctorValueTraits< FunctorType , ArgTag >::value_size( functor );
+}
+#endif 
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( __ROCMCC__ ) */
+#endif /* KOKKOS_ROCM_REDUCESCAN_HPP */
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp
new file mode 100644
index 0000000000..c2e85ad112
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp
@@ -0,0 +1,157 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+template< class Tag, class F, class TransformIndex>
+void scan_enqueue(
+  const int len,
+  const F & f,
+  TransformIndex transform_index)
+{
+    typedef Kokkos::Impl::FunctorValueTraits< F, Tag>  ValueTraits;
+    typedef Kokkos::Impl::FunctorValueInit<   F, Tag>  ValueInit;
+    typedef Kokkos::Impl::FunctorValueJoin<   F, Tag>  ValueJoin;
+    typedef Kokkos::Impl::FunctorValueOps<    F, Tag>  ValueOps;
+
+    typedef typename ValueTraits::value_type    value_type;
+    typedef typename ValueTraits::pointer_type    pointer_type;
+    typedef typename ValueTraits::reference_type  reference_type;
+
+    const auto td = get_tile_desc(len);
+    std::vector result_cpu(td.num_tiles);
+    hc::array result(td.num_tiles);
+    hc::array scratch(len);
+
+    tile_for(td, [&,f,len,td](hc::tiled_index<1> t_idx, tile_buffer buffer) [[hc]] 
+    {
+        const auto local = t_idx.local[0];
+        const auto global = t_idx.global[0];
+        const auto tile = t_idx.tile[0];
+
+        // Join tile buffer elements
+        const auto join = [&](std::size_t i, std::size_t j)
+        {
+            buffer.action_at(i, j, [&](value_type& x, const value_type& y)
+            {
+                ValueJoin::join(f, &x, &y);
+            });
+        };
+
+        // Copy into tile
+        buffer.action_at(local, [&](value_type& state)
+        {
+            ValueInit::init(f, &state);
+            if (global < len) rocm_invoke(f, transform_index(t_idx, td.tile_size, td.num_tiles), state, false);
+        });
+        t_idx.barrier.wait();
+        // Up sweep phase
+        for(std::size_t d=1;d0;d/=2)
+        {
+            auto d2 = 2*d;
+            auto i = local*d2;
+            if(i1)
+//      std::partial_sum(result_cpu.data(), result_cpu.data()+(td.num_tiles-1)*sizeof(value_type), result_cpu.data(), make_join_operator(f));
+// use this implementation instead.
+   for(int i=1; i(len).tile(td.tile_size), [&,f,len,td](hc::tiled_index<1> t_idx) [[hc]] 
+    {
+//        const auto local = t_idx.local[0];
+        const auto global = t_idx.global[0];
+        const auto tile = t_idx.tile[0];
+
+        if (global < len) 
+        {
+            auto final_state = scratch[global];
+
+// the join is locking up, at least with 1.6
+            if (tile != 0) final_state += result[tile-1];
+//            if (tile != 0) ValueJoin::join(f, &final_state, &result[tile-1]);
+            rocm_invoke(f, transform_index(t_idx, td.tile_size, td.num_tiles), final_state, true);
+        }
+    }).wait();
+}
+
+} // namespace Impl
+} // namespace Kokkos
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp
new file mode 100644
index 0000000000..e2b6738076
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp
@@ -0,0 +1,726 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#ifdef KOKKOS_ENABLE_ROCM
+
+#include 
+#include 
+#include 
+
+#include 
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include 
+#endif
+
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+#define ROCM_SAFE_CALL
+namespace Kokkos {
+namespace Impl {
+using namespace hc;
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+hc::completion_future DeepCopyAsyncROCm( void * dst , const void * src , size_t n) {
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   return(av.copy_async( src , dst , n));
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+
+namespace Kokkos {
+
+void Experimental::ROCmSpace::access_error()
+{
+  const std::string msg("Kokkos::Experimental::ROCmSpace::access_error attempt to execute Experimental::ROCm function from non-ROCm space" );
+  Kokkos::Impl::throw_runtime_exception( msg );
+}
+
+void Experimental::ROCmSpace::access_error( const void * const )
+{
+  const std::string msg("Kokkos::Experimental::ROCmSpace::access_error attempt to execute Experimental::ROCm function from non-ROCm space" );
+  Kokkos::Impl::throw_runtime_exception( msg );
+}
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+
+ROCmSpace::ROCmSpace()
+  : m_device( ROCm().rocm_device() )
+{
+}
+
+ROCmHostPinnedSpace::ROCmHostPinnedSpace()
+{
+}
+
+void * ROCmSpace::allocate( const size_t arg_alloc_size ) const
+{
+  void * ptr =  Kokkos::Impl::rocm_device_allocate( arg_alloc_size );
+  return ptr ;
+}
+
+void * Experimental::ROCmHostPinnedSpace::allocate( const size_t arg_alloc_size ) const
+{
+  void * ptr =  Kokkos::Impl::rocm_hostpinned_allocate( arg_alloc_size );
+  return ptr ;
+}
+
+void ROCmSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const
+{
+  Kokkos::Impl::rocm_device_free(arg_alloc_ptr);
+}
+
+void Experimental::ROCmHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const
+{
+  Kokkos::Impl::rocm_device_free(arg_alloc_ptr);
+}
+
+} // namespace Experimental
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+SharedAllocationRecord< void , void >
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::s_root_record ;
+
+SharedAllocationRecord< void , void >
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::s_root_record ;
+
+
+std::string
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_label() const
+{
+  SharedAllocationHeader header ;
+
+  Kokkos::Impl::DeepCopy< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace >( & header , RecordBase::head() , sizeof(SharedAllocationHeader) );
+
+  return std::string( header.m_label );
+}
+
+std::string
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_label() const
+{
+  return std::string( RecordBase::head()->m_label );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+allocate( const Kokkos::Experimental::ROCmSpace &  arg_space
+        , const std::string       &  arg_label
+        , const size_t               arg_alloc_size
+        )
+{
+  return new SharedAllocationRecord( arg_space , arg_label , arg_alloc_size );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+allocate( const Kokkos::Experimental::ROCmHostPinnedSpace &  arg_space
+        , const std::string                 &  arg_label
+        , const size_t                         arg_alloc_size
+        )
+{
+  return new SharedAllocationRecord( arg_space , arg_label , arg_alloc_size );
+}
+
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+deallocate( SharedAllocationRecord< void , void > * arg_rec )
+{
+  delete static_cast(arg_rec);
+}
+
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+deallocate( SharedAllocationRecord< void , void > * arg_rec )
+{
+  delete static_cast(arg_rec);
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+~SharedAllocationRecord()
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+
+    SharedAllocationHeader header ;
+    Kokkos::Impl::DeepCopy( & header , RecordBase::m_alloc_ptr , sizeof(SharedAllocationHeader) );
+
+    Kokkos::Profiling::deallocateData(
+      Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::ROCmSpace::name()),header.m_label,
+      data(),size());
+  }
+  #endif
+
+  m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr
+                    , SharedAllocationRecord< void , void >::m_alloc_size
+                    );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+~SharedAllocationRecord()
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::deallocateData(
+      Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::ROCmHostPinnedSpace::name()),RecordBase::m_alloc_ptr->m_label,
+      data(),size());
+  }
+  #endif
+
+  m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr
+                    , SharedAllocationRecord< void , void >::m_alloc_size
+                    );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+SharedAllocationRecord( const Kokkos::Experimental::ROCmSpace & arg_space
+                      , const std::string       & arg_label
+                      , const size_t              arg_alloc_size
+                      , const SharedAllocationRecord< void , void >::function_type arg_dealloc
+                      )
+  // Pass through allocated [ SharedAllocationHeader , user_memory ]
+  // Pass through deallocation function
+  : SharedAllocationRecord< void , void >
+      ( & SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::s_root_record
+      , reinterpret_cast( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) )
+      , sizeof(SharedAllocationHeader) + arg_alloc_size
+      , arg_dealloc
+      )
+  , m_space( arg_space )
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::allocateData(Kokkos::Profiling::SpaceHandle(arg_space.name()),arg_label,data(),arg_alloc_size);
+  }
+  #endif
+
+  SharedAllocationHeader header ;
+
+  // Fill in the Header information
+  header.m_record = static_cast< SharedAllocationRecord< void , void > * >( this );
+
+  strncpy( header.m_label
+          , arg_label.c_str()
+          , SharedAllocationHeader::maximum_label_length
+          );
+
+  // Copy to device memory
+  Kokkos::Impl::DeepCopy( RecordBase::m_alloc_ptr , & header , sizeof(SharedAllocationHeader) );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+SharedAllocationRecord( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space
+                      , const std::string                 & arg_label
+                      , const size_t                        arg_alloc_size
+                      , const SharedAllocationRecord< void , void >::function_type arg_dealloc
+                      )
+  // Pass through allocated [ SharedAllocationHeader , user_memory ]
+  // Pass through deallocation function
+  : SharedAllocationRecord< void , void >
+      ( & SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::s_root_record
+      , reinterpret_cast( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) )
+      , sizeof(SharedAllocationHeader) + arg_alloc_size
+      , arg_dealloc
+      )
+  , m_space( arg_space )
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::allocateData(Kokkos::Profiling::SpaceHandle(arg_space.name()),arg_label,data(),arg_alloc_size);
+  }
+  #endif
+  // Fill in the Header information, directly accessible via host pinned memory
+
+  RecordBase::m_alloc_ptr->m_record = this ;
+
+  strncpy( RecordBase::m_alloc_ptr->m_label
+          , arg_label.c_str()
+          , SharedAllocationHeader::maximum_label_length
+          );
+}
+
+//----------------------------------------------------------------------------
+
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+allocate_tracked( const Kokkos::Experimental::ROCmSpace & arg_space
+                , const std::string & arg_alloc_label
+                , const size_t arg_alloc_size )
+{
+  if ( ! arg_alloc_size ) return (void *) 0 ;
+
+  SharedAllocationRecord * const r =
+    allocate( arg_space , arg_alloc_label , arg_alloc_size );
+
+  RecordBase::increment( r );
+
+  return r->data();
+}
+
+void SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+deallocate_tracked( void * const arg_alloc_ptr )
+{
+  if ( arg_alloc_ptr != 0 ) {
+    SharedAllocationRecord * const r = get_record( arg_alloc_ptr );
+
+    RecordBase::decrement( r );
+  }
+}
+
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+reallocate_tracked( void * const arg_alloc_ptr
+                  , const size_t arg_alloc_size )
+{
+  SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr );
+  SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size );
+
+  Kokkos::Impl::DeepCopy( r_new->data() , r_old->data()
+                                             , std::min( r_old->size() , r_new->size() ) );
+
+  RecordBase::increment( r_new );
+  RecordBase::decrement( r_old );
+
+  return r_new->data();
+}
+
+#if 0
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+allocate_tracked( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space
+                , const std::string & arg_alloc_label
+                , const size_t arg_alloc_size )
+{
+  if ( ! arg_alloc_size ) return (void *) 0 ;
+
+  SharedAllocationRecord * const r =
+    allocate( arg_space , arg_alloc_label , arg_alloc_size );
+
+  RecordBase::increment( r );
+
+  return r->data();
+}
+
+void SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+deallocate_tracked( void * const arg_alloc_ptr )
+{
+  if ( arg_alloc_ptr != 0 ) {
+    SharedAllocationRecord * const r = get_record( arg_alloc_ptr );
+
+    RecordBase::decrement( r );
+  }
+}
+
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+reallocate_tracked( void * const arg_alloc_ptr
+                  , const size_t arg_alloc_size )
+{
+  SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr );
+  SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size );
+
+  Kokkos::Impl::DeepCopy( r_new->data() , r_old->data()
+                                             , std::min( r_old->size() , r_new->size() ) );
+
+  RecordBase::increment( r_new );
+  RecordBase::decrement( r_old );
+
+  return r_new->data();
+}
+#endif
+
+//----------------------------------------------------------------------------
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record( void * alloc_ptr )
+{
+  using Header     = SharedAllocationHeader ;
+  using RecordBase = SharedAllocationRecord< void , void > ;
+  using RecordROCm = SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > ;
+
+#if 0
+  // Copy the header from the allocation
+  Header head ;
+
+  Header const * const head_rocm = alloc_ptr ? Header::get_header( alloc_ptr ) : (Header*) 0 ;
+
+  if ( alloc_ptr ) {
+    Kokkos::Impl::DeepCopy( & head , head_rocm , sizeof(SharedAllocationHeader) );
+  }
+
+  RecordROCm * const record = alloc_ptr ? static_cast< RecordROCm * >( head.m_record ) : (RecordROCm *) 0 ;
+
+  if ( ! alloc_ptr || record->m_alloc_ptr != head_rocm ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record ERROR" ) );
+  }
+
+#else
+
+  // Iterate the list to search for the record among all allocations
+  // requires obtaining the root of the list and then locking the list.
+
+  RecordROCm * const record = static_cast< RecordROCm * >( RecordBase::find( & s_root_record , alloc_ptr ) );
+
+  if ( record == 0 ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record ERROR" ) );
+  }
+
+#endif
+
+  return record ;
+}
+
+#if  0
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_record( void * alloc_ptr )
+{
+  using Header     = SharedAllocationHeader ;
+  using RecordROCm = SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > ;
+
+  Header * const h = alloc_ptr ? reinterpret_cast< Header * >( alloc_ptr ) - 1 : (Header *) 0 ;
+
+  if ( ! alloc_ptr || h->m_record->m_alloc_ptr != h ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_record ERROR" ) );
+  }
+
+  return static_cast< RecordROCm * >( h->m_record );
+}
+#endif 
+
+// Iterate records to print orphaned memory ...
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+print_records( std::ostream & s , const Kokkos::Experimental::ROCmSpace & space , bool detail )
+{
+  SharedAllocationRecord< void , void > * r = & s_root_record ;
+
+  char buffer[256] ;
+
+  SharedAllocationHeader head ;
+
+  if ( detail ) {
+    do {
+      if ( r->m_alloc_ptr ) {
+        Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
+      }
+      else {
+        head.m_label[0] = 0 ;
+      }
+
+      //Formatting dependent on sizeof(uintptr_t)
+      const char * format_string;
+
+      if (sizeof(uintptr_t) == sizeof(unsigned long)) { 
+        format_string = "ROCm addr( 0x%.12lx ) list( 0x%.12lx 0x%.12lx ) extent[ 0x%.12lx + %.8ld ] count(%d) dealloc(0x%.12lx) %s\n";
+      }
+      else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { 
+        format_string = "ROCm addr( 0x%.12llx ) list( 0x%.12llx 0x%.12llx ) extent[ 0x%.12llx + %.8ld ] count(%d) dealloc(0x%.12llx) %s\n";
+      }
+
+      snprintf( buffer , 256 
+              , format_string
+              , reinterpret_cast( r )
+              , reinterpret_cast( r->m_prev )
+              , reinterpret_cast( r->m_next )
+              , reinterpret_cast( r->m_alloc_ptr )
+              , r->m_alloc_size
+              , r->m_count
+              , reinterpret_cast( r->m_dealloc )
+              , head.m_label
+              );
+      std::cout << buffer ;
+      r = r->m_next ;
+    } while ( r != & s_root_record );
+  }
+  else {
+    do {
+      if ( r->m_alloc_ptr ) {
+
+        Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
+
+        //Formatting dependent on sizeof(uintptr_t)
+        const char * format_string;
+
+        if (sizeof(uintptr_t) == sizeof(unsigned long)) { 
+          format_string = "ROCm [ 0x%.12lx + %ld ] %s\n";
+        }
+        else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { 
+          format_string = "ROCm [ 0x%.12llx + %ld ] %s\n";
+        }
+
+        snprintf( buffer , 256 
+                , format_string
+                , reinterpret_cast< uintptr_t >( r->data() )
+                , r->size()
+                , head.m_label
+                );
+      }
+      else {
+        snprintf( buffer , 256 , "ROCm [ 0 + 0 ]\n" );
+      }
+      std::cout << buffer ;
+      r = r->m_next ;
+    } while ( r != & s_root_record );
+  }
+}
+#if 0
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+print_records( std::ostream & s , const Kokkos::Experimental::ROCmHostPinnedSpace & space , bool detail )
+{
+  SharedAllocationRecord< void , void >::print_host_accessible_records( s , "ROCmHostPinned" , & s_root_record , detail );
+}
+#endif 
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+namespace Kokkos {
+namespace {
+#if 0
+  KOKKOS_INLINE_FUNCTION void init_lock_array_kernel_atomic() {
+    unsigned i = tindex()*team_size() + lindex();
+
+    if(i>>();
+    init_lock_array_kernel_scratch_threadid<<<(Kokkos::Experimental::ROCm::concurrency()+255)/256,256>>>(Kokkos::Experimental::ROCm::concurrency());
+  }
+}
+#endif 
+
+void* rocm_resize_scratch_space(size_t bytes, bool force_shrink) {
+  static void* ptr = NULL;
+  static size_t current_size = 0;
+  if(current_size == 0) {
+    current_size = bytes;
+    ptr = Kokkos::kokkos_malloc("ROCmSpace::ScratchMemory",current_size);
+  }
+  if(bytes > current_size) {
+    current_size = bytes;
+    ptr = Kokkos::kokkos_realloc(ptr,current_size);
+  }
+  if((bytes < current_size) && (force_shrink)) {
+    current_size = bytes;
+    Kokkos::kokkos_free(ptr);
+    ptr = Kokkos::kokkos_malloc("ROCmSpace::ScratchMemory",current_size);
+  }
+  return ptr;
+}
+
+}
+}
+
+#endif // KOKKOS_ENABLE_ROCM
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp
new file mode 100644
index 0000000000..317995c4f4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp
@@ -0,0 +1,174 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM ) && defined( KOKKOS_ENABLE_TASKDAG )
+
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template class TaskQueue< Kokkos::Experimental::ROCm > ;
+
+
+//----------------------------------------------------------------------------
+KOKKOS_INLINE_FUNCTION
+void TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver
+  ( TaskQueueSpecialization< Kokkos::Experimental::ROCm >::queue_type * const queue,
+    hc::tiled_index<3> threadIdx )
+{
+  using Member = TaskExec< Kokkos::Experimental::ROCm > ;
+  using Queue  = TaskQueue< Kokkos::Experimental::ROCm > ;
+  using task_root_type = TaskBase< void , void , void > ;
+
+  task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+
+  Member single_exec( 1, threadIdx );
+  Member team_exec( threadIdx.tile_dim[0], threadIdx );
+
+  const int wavefront_lane = threadIdx.local[0] + threadIdx.local[1]* threadIdx.tile_dim[0] ;
+
+  union {
+    task_root_type * ptr ;
+    int              raw[2] ;
+  } task ;
+
+  // Loop until all queues are empty and no tasks in flight
+
+  do {
+
+    // Each team lead attempts to acquire either a thread team task
+    // or collection of single thread tasks for the team.
+
+    if ( 0 == wavefront_lane ) {
+
+      task.ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
+
+      // Loop by priority and then type
+      for ( int i = 0 ; i < Queue::NumQueue && end == task.ptr ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task.ptr ; ++j ) {
+          task.ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
+        }
+      }
+
+#if 0
+printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
+      , uintptr_t(task.ptr));
+#endif
+
+    }
+
+    // shuffle broadcast
+
+    task.raw[0] = hc::__shfl( task.raw[0] , 0 );
+    task.raw[1] = hc::__shfl( task.raw[1] , 0 );
+
+    if ( 0 == task.ptr ) break ; // 0 == queue->m_ready_count
+
+    if ( end != task.ptr ) {
+      if ( task_root_type::TaskTeam == task.ptr->m_task_type ) {
+        // Thread Team Task
+        (*task.ptr->m_apply)( task.ptr , & team_exec );
+      }
+      else if ( 0 == threadIdx.local[1] ) {
+        // Single Thread Task
+        (*task.ptr->m_apply)( task.ptr , & single_exec );
+      }
+
+      if ( 0 == wavefront_lane ) {
+        queue->complete( task.ptr );
+      }
+    }
+  } while(1);
+}
+#if 0
+namespace {
+KOKKOS_INLINE_FUNCTION
+void rocm_task_queue_execute( TaskQueue< Kokkos::Experimental::ROCm > * queue, 
+                              hc::tiled_index<3> threadIdx )
+{ TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver( queue, threadIdx ); }
+
+}
+#endif
+void TaskQueueSpecialization< Kokkos::Experimental::ROCm >::execute
+  ( TaskQueue< Kokkos::Experimental::ROCm > * const queue )
+{
+  const int workgroups_per_wavefront = 4 ;
+  const int wavefront_size = Kokkos::Impl::ROCmTraits::WavefrontSize ;
+  const int cu_count = Kokkos::Impl::rocm_internal_cu_count();
+//  const dim3 grid( Kokkos::Impl::rocm_internal_cu_count() , 1 , 1 );
+//  const dim3 block( 1 , Kokkos::Impl::ROCmTraits::WorkGroupSize , workgroups_per_wavefront );
+
+
+
+  // Query the stack size, in bytes:
+  // If not large enough then set the stack size, in bytes:
+
+// adapted from the cuda code.  TODO: Not at all sure that this is the proper 
+// to map the cuda grid/blocks/3D tiling to HCC
+#if 0
+  hc::extent< 3 > flat_extent(  cu_count,
+                                wavefront_size, workgroups_per_wavefront );
+  hc::tiled_extent< 3 > team_extent = flat_extent.tile(1,
+                                wavefront_size,workgroups_per_wavefront);
+
+  hc::parallel_for_each( team_extent , [&](hc::tiled_index<3> idx) [[hc]]
+  {
+    TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver( queue,idx ); 
+  }).wait();
+#endif
+}
+
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_ROCM ) && defined( KOKKOS_ENABLE_TASKDAG ) */
+
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp
new file mode 100644
index 0000000000..16badcc1d4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp
@@ -0,0 +1,458 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_ROCM_TASK_HPP
+#define KOKKOS_IMPL_ROCM_TASK_HPP
+
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class > class TaskExec ; 
+
+template<>
+class TaskQueueSpecialization< Kokkos::Experimental::ROCm >
+{
+public:
+
+  using execution_space = Kokkos::Experimental::ROCm ;
+  using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+  using member_type     = TaskExec< execution_space > ;
+
+  // Must specify memory space
+  using memory_space = Kokkos::HostSpace ;
+
+  static
+  void iff_single_thread_recursive_execute( queue_type * const ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  static void driver( queue_type * const, hc::tiled_index<3> );
+
+  // Must provide task queue execution function
+  static void execute( queue_type * const );
+
+  // Must provide mechanism to set function pointer in
+  // execution space from the host process.
+  template< typename FunctorType >
+  static
+  void proc_set_apply( typename TaskBase< Kokkos::Experimental::ROCm
+                               , typename FunctorType::value_type
+                               , FunctorType
+                               >::function_type * ptr )
+    {
+      using TaskType = TaskBase< Kokkos::Experimental::ROCm
+                               , typename FunctorType::value_type
+                               , FunctorType
+                               > ;
+      hc::extent< 1 > flat_extent( 1 );
+      hc::tiled_extent< 1 > team_extent = flat_extent.tile( 1);
+
+      hc::parallel_for_each( team_extent , [&](hc::tiled_index<1> idx) [[hc]]
+      {
+         *ptr = TaskType::apply ;
+      }).wait();
+    }
+};
+
+/*template<>
+KOKKOS_FUNCTION 
+void TaskQueue::decrement( typename TaskQueue::task_root_type *
+) {}
+*/
+extern template class TaskQueue< Kokkos::Experimental::ROCm > ;
+
+//----------------------------------------------------------------------------
+/**\brief  Impl::TaskExec is the TaskScheduler::member_type
+ *         passed to tasks running in a ROCm space.
+ *
+ *  ROCm thread blocks for tasking are dimensioned:
+ *    idx.tile_dim[0] == vector length
+ *    idx.tile_dim[1] == team size
+ *    idx.tile_dim[2] == number of teams
+ *  where
+ *    idx.tile_dim[0] * idx.tile_dim[1] == WavefrontSize
+ *
+ *  Both single thread and thread team tasks are run by a full ROCm warp.
+ *  A single thread task is called by warp lane #0 and the remaining
+ *  lanes of the warp are idle.
+ */
+template<>
+class TaskExec< Kokkos::Experimental::ROCm >
+{
+private:
+
+  TaskExec( TaskExec && ) = delete ;
+  TaskExec( TaskExec const & ) = delete ;
+  TaskExec & operator = ( TaskExec && ) = delete ;
+  TaskExec & operator = ( TaskExec const & ) = delete ;
+
+
+  friend class Kokkos::Impl::TaskQueue< Kokkos::Experimental::ROCm > ;
+  friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Experimental::ROCm > ;
+
+  int              m_team_size ;
+  hc::tiled_index<3>      m_idx;
+
+//  KOKKOS_INLINE_FUNCTION TaskExec( int arg_team_size )  //TODO: tile_dim[0]
+//    : m_team_size( arg_team_size ) {}
+
+  KOKKOS_INLINE_FUNCTION TaskExec( int arg_team_size,
+                                   hc::tiled_index<3> tidx)  
+    : m_team_size( arg_team_size),
+      m_idx( tidx ) {}
+
+public:
+//      const auto local = t_idx.local[0];
+//      const auto global = t_idx.global[0];
+//     const auto tile = t_idx.tile[0];
+
+  hc::tiled_index<3> idx() const { return m_idx;}
+
+#if defined( __HCC_ACCELERATOR__ )
+  KOKKOS_INLINE_FUNCTION void team_barrier() { /* __threadfence_block(); */ }
+  KOKKOS_INLINE_FUNCTION int  team_rank() const { return m_idx.local[1] ; } // t_idx.tile[0];
+  KOKKOS_INLINE_FUNCTION int  team_size() const { return m_team_size ; }
+#else
+  KOKKOS_INLINE_FUNCTION void team_barrier() {}
+  KOKKOS_INLINE_FUNCTION int  team_rank() const { return 0 ; }
+  KOKKOS_INLINE_FUNCTION int  team_size() const { return 0 ; }
+#endif
+};
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+namespace Kokkos {
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct >
+TeamThreadRange
+  ( Impl::TaskExec< Kokkos::Experimental::ROCm > & thread, const iType & count )
+{
+  return Impl::TeamThreadRangeBoundariesStruct >(thread,count);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
+                                       Impl::TaskExec< Kokkos::Experimental::ROCm > >
+TeamThreadRange
+  ( Impl:: TaskExec< Kokkos::Experimental::ROCm > & thread, const iType1 & begin, const iType2 & end )
+{
+  typedef typename std::common_type::type iType;
+  return Impl::TeamThreadRangeBoundariesStruct >(thread, begin, end);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct >
+ThreadVectorRange
+  ( Impl::TaskExec< Kokkos::Experimental::ROCm > & thread
+  , const iType & count )
+{
+  return Impl::ThreadVectorRangeBoundariesStruct >(thread,count);
+}
+
+/** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+ * This functionality requires C++11 support.
+*/
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+  ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries
+  , const Lambda& lambda
+  )
+{
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i);
+  }
+}
+
+// reduce across corresponding lanes between team members within workgroup
+// assume stride*team_size == workgroup_size
+template< typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void strided_shfl_workgroup_reduction
+  (const ValueType& f(),
+   ValueType& val,
+   int team_size,
+   int stride)
+{
+  for (int lane_delta=(team_size*stride)>>1; lane_delta>=stride; lane_delta>>=1) {
+    f(val, Kokkos::shfl_down(val, lane_delta, team_size*stride));
+  }
+}
+
+template< typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void strided_shfl_workgroup_reduction
+  (const JoinType& join,
+   ValueType& val,
+   int team_size,
+   int stride)
+{
+  for (int lane_delta=(team_size*stride)>>1; lane_delta>=stride; lane_delta>>=1) {
+    join(val, shfl_down(val, lane_delta, team_size*stride));
+  }
+}
+
+// multiple within-workgroup non-strided reductions
+template< typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void multi_shfl_workgroup_reduction
+  (const JoinType& join,
+   ValueType& val,
+   int vec_length)
+{
+  for (int lane_delta=vec_length>>1; lane_delta; lane_delta>>=1) {
+    join(val, shfl_down(val, lane_delta, vec_length));
+  }
+}
+
+// broadcast within workgroup
+template< class ValueType >
+KOKKOS_INLINE_FUNCTION
+ValueType shfl_workgroup_broadcast
+  (ValueType& val,
+   int src_lane,
+   int width)
+{
+  return shfl(val, src_lane, width);
+}
+
+// all-reduce across corresponding vector lanes between team members within workgroup
+// assume vec_length*team_size == workgroup_size
+// blockDim.x == vec_length == stride
+// blockDim.y == team_size
+// threadIdx.x == position in vec
+// threadIdx.y == member number
+
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries
+  , const Lambda& lambda
+  , ValueType& initialized_result)
+{
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+  ValueType result = initialized_result;
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i, result);
+  }
+  initialized_result = result;
+
+  strided_shfl_workgroup_reduction(
+                          [&] (ValueType& val1, const ValueType& val2) { val1 += val2; },
+                          initialized_result,
+                          loop_boundaries.thread.team_size(),
+                          idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, idx.local[0], Impl::ROCmTraits::WavefrontSize );
+
+}
+
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda,
+   const JoinType & join,
+   ValueType& initialized_result)
+{
+   hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+  ValueType result = initialized_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i, result);
+  }
+
+  strided_shfl_workgroup_reduction(
+                          join,
+                          initialized_result,
+                          loop_boundaries.thread.team_size(),
+                          idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, idx.local[0], Impl::ROCmTraits::WavefrontSize );
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda,
+   ValueType& initialized_result)
+{
+  ValueType result = initialized_result;
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  initialized_result = result;
+
+  //initialized_result = multi_shfl_workgroup_reduction(
+  multi_shfl_workgroup_reduction(
+                          [&] (ValueType& val1, const ValueType& val2) { val1 += val2; },
+                          initialized_result,
+                          idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, 0, idx.tile_dim[0] );
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda,
+   const JoinType & join,
+   ValueType& initialized_result)
+{
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  ValueType result = initialized_result;
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+  initialized_result = result;
+
+  multi_shfl_workgroup_reduction(join, initialized_result, idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, 0, idx.tile_dim[0] );
+}
+
+template< typename ValueType, typename iType, class Lambda >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda)
+{
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  ValueType accum = 0 ;
+  ValueType val, y, local_total;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    val = 0;
+    lambda(i,val,false);
+
+    // intra-idx.tile_dim[0] exclusive scan on 'val'
+    // accum = accumulated, sum in total for this iteration
+
+    // INCLUSIVE scan
+    for( int offset = idx.tile_dim[0] ; offset < Impl::ROCmTraits::WavefrontSize ; offset <<= 1 ) {
+      y = shfl_up(val, offset, Impl::ROCmTraits::WavefrontSize);
+      if(idx.local[1]*idx.tile_dim[0] >= offset) { val += y; }
+    }
+
+    // pass accum to all threads
+    local_total = shfl_workgroup_broadcast(val,
+                                            idx.local[0]+Impl::ROCmTraits::WavefrontSize-idx.tile_dim[0],
+                                            Impl::ROCmTraits::WavefrontSize);
+
+    // make EXCLUSIVE scan by shifting values over one
+    val = shfl_up(val, idx.tile_dim[0], Impl::ROCmTraits::WavefrontSize);
+    if ( idx.local[1] == 0 ) { val = 0 ; }
+
+    val += accum;
+    lambda(i,val,true);
+    accum += local_total;
+  }
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda)
+{
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  ValueType accum = 0 ;
+  ValueType val, y, local_total;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    val = 0;
+    lambda(i,val,false);
+
+    // intra-idx.tile_dim[0] exclusive scan on 'val'
+    // accum = accumulated, sum in total for this iteration
+
+    // INCLUSIVE scan
+    for( int offset = 1 ; offset < idx.tile_dim[0] ; offset <<= 1 ) {
+      y = shfl_up(val, offset, idx.tile_dim[0]);
+      if(idx.local[0] >= offset) { val += y; }
+    }
+
+    // pass accum to all threads
+    local_total = shfl_workgroup_broadcast(val, idx.tile_dim[0]-1, 
+                                                 idx.tile_dim[0]);
+
+    // make EXCLUSIVE scan by shifting values over one
+    val = shfl_up(val, 1, idx.tile_dim[0]);
+    if ( idx.local[0] == 0 ) { val = 0 ; }
+
+    val += accum;
+    lambda(i,val,true);
+    accum += local_total;
+  }
+}
+
+
+} /* namespace Kokkos */
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_ROCM_TASK_HPP */
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp
new file mode 100644
index 0000000000..e1a89e3794
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp
@@ -0,0 +1,518 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+#include 
+
+#if !defined( KOKKOS_ROCM_TILE_H )
+#define KOKKOS_ROCM_TILE_H
+
+// Macro to abstract out the enable_if craziness
+#define KOKKOS_ROCM_REQUIRES(...) \
+    bool KokkosROCmRequiresBool ## __LINE__ = true, typename std::enable_if::type = 0
+
+// This number uniquely identifies the 1.5 release build.  
+#if __hcc_workweek__ > 17160
+#define ROCM15 1
+#endif
+
+namespace Kokkos {
+namespace Impl {
+
+template
+
+#if defined(ROCM15)
+using lds_t = T;
+#else
+// prior to 1.5, needed to decorate LDS addresses
+using lds_t = __attribute__((address_space(3))) T;
+#endif
+
+#define KOKKOS_ROCM_TILE_RESTRIC_CPU restrict(cpu, amp)
+
+// a set of routines to the replace the std::routines
+// that will operate on address space 3 types
+
+#if defined(ROCM15)
+// 1.5 can't use std::copy et al for LDS access, so we define our own 
+// set of routines
+template
+void rcopy(I first, I last, O out) [[hc]]
+{
+    while (first != last) *out++ = *first++;
+}
+template
+void rfor_each(I first, I last, F f) [[hc]]
+{
+  for(;first!=last;++first) f(*first);
+}
+
+template
+void rtransform(I first, I last, O out, F f) [[hc]]
+{
+  while(first!=last) *out++ = f(*first++);
+}
+#endif
+
+
+inline std::size_t get_max_tile_size() KOKKOS_ROCM_TILE_RESTRIC_CPU
+{
+    return hc::accelerator().get_max_tile_static_size() - 1024;
+}
+
+inline std::size_t get_max_tile_thread() KOKKOS_ROCM_TILE_RESTRIC_CPU
+{
+    return 64;
+}
+
+inline int next_pow_2(int x) restrict(cpu, amp)
+{ 
+    --x;
+    x |= x >> 1;
+    x |= x >> 2;
+    x |= x >> 4;
+    x |= x >> 8;
+    x |= x >> 16;
+    return x+1;
+}
+
+template
+inline std::size_t get_tile_size(std::size_t n = 1,
+                                 std::size_t team = 64, 
+                                 std::size_t vector = 1) 
+                                 KOKKOS_ROCM_TILE_RESTRIC_CPU
+{
+    const auto size = sizeof(T) * n;
+    const auto group_size = get_max_tile_size();
+    if (size == 0 || size > group_size) return 0;
+    // Assume that thread size is a power of 2
+    auto thread_size = std::min(team*vector,4*get_max_tile_thread());
+    // ensure that we have enough tile static memory to keep
+    // threadsize * size elements for reductions
+    while(size > (group_size / thread_size) && thread_size > 2)
+{ thread_size /= 2;
+}
+    return thread_size;
+}
+
+template
+struct array_view
+{
+    T* x;
+    std::size_t n;
+
+    array_view(T* xp, std::size_t np) [[hc]] [[cpu]] 
+    : x(xp), n(np)
+    {}
+
+    array_view(T* xp, T* yp) [[hc]] [[cpu]] 
+    : x(xp), n(yp-xp)
+    {}
+
+    T& operator[](std::size_t i) const [[hc]] [[cpu]]
+    {
+        return x[i];
+    }
+
+    std::size_t size() const [[hc]] [[cpu]]
+    {
+        return this->n;
+    }
+
+    T* data() const [[hc]] [[cpu]]
+    {
+        return x;
+    }
+
+    T* begin() const [[hc]] [[cpu]]
+    {
+        return x;
+    }
+
+    T* end() const [[hc]] [[cpu]]
+    {
+        return x+this->size();
+    }
+};
+
+template
+struct rocm_char
+{ using type=char; };
+
+template
+struct rocm_char
+: std::add_const::type>
+{};
+#if !defined(ROCM15)
+// earlier compilers required explicit address space decorations
+template
+struct rocm_char<__attribute__((address_space(3))) T>
+{ using type = __attribute__((address_space(3))) typename rocm_char::type; };
+
+template
+struct rocm_char
+{ using type = const __attribute__((address_space(3))) typename rocm_char::type; };
+#endif
+
+template::type>
+Char* rocm_byte_cast(T& x) restrict(cpu, amp)
+{
+    return reinterpret_cast(&x);
+}
+
+template
+void rocm_raw_assign(T& x, const U& y) restrict(cpu, amp)
+{
+    auto * src = rocm_byte_cast(y);
+    auto * dest = rocm_byte_cast(x);
+#if defined (ROCM15)
+    rcopy(src, src+sizeof(T), dest);
+#else
+    std::copy(src, src+sizeof(T), dest);
+#endif
+}
+
+template
+void rocm_assign_impl(T& x, const U& y, std::true_type) restrict(cpu, amp)
+{
+    rocm_raw_assign(x, y);
+}
+
+template
+void rocm_assign_impl(T& x, const U& y, std::false_type) restrict(cpu, amp)
+{
+    x = y;
+}
+
+// Workaround for assigning in and out of LDS memory
+template
+void rocm_assign(T& x, const U& y) restrict(cpu, amp)
+{
+    rocm_assign_impl(x, y, std::integral_constant());
+}
+
+// Compute the address space of tile
+template
+struct tile_type
+{
+#if defined (ROCM15)
+    typedef T type;
+#else
+    typedef __attribute__((address_space(3))) T type;
+#endif
+};
+
+#if !defined (ROCM15)
+template
+void lds_for(__attribute__((address_space(3))) T& value, Body b) [[hc]]
+{
+    T state = value;
+    b(state);
+    value = state;
+}
+#endif
+
+template
+void lds_for(T& value, Body b) [[hc]]
+{
+    b(value);
+}
+
+
+constexpr std::size_t get_max_tile_array_size()
+{
+    return 24;
+}
+
+template
+struct single_action
+{
+    template
+    void action_at(std::size_t i, Action a) [[hc]]
+    {
+        auto& value = static_cast(*this)[i];
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+        T state = value;
+        a(state);
+        value = state;
+#else
+        a(value);
+#endif
+    }
+
+    template
+    void action_at(std::size_t i, std::size_t j, Action a) [[hc]]
+    {
+        static_cast(*this).action_at(i, [&](T& x)
+        {
+            static_cast(*this).action_at(j, [&](T& y)
+            {
+                a(x, y);
+            });
+        });
+    }
+};
+
+template
+struct tile_buffer
+: array_view::type>, single_action, T>
+{
+    typedef typename tile_type::type element_type;
+    typedef array_view base;
+
+    using base::base;
+
+    tile_buffer(element_type* xp, std::size_t np, std::size_t) [[hc]] [[cpu]] 
+    : base(xp, np)
+    {}
+
+    tile_buffer(T* xp, T* yp, std::size_t) [[hc]] [[cpu]] 
+    : base(xp, yp)
+    {}
+};
+
+template
+struct tile_buffer
+{
+    typedef typename tile_type::type element_type;
+    typedef typename tile_type::type tchar_type;
+    element_type* element_data;
+    std::size_t n, m;
+
+    tile_buffer(element_type* xp, std::size_t np, std::size_t mp) [[hc]] [[cpu]] 
+    : element_data(xp), n(np), m(mp)
+    {}
+
+    tile_buffer(element_type* xp, element_type* yp, std::size_t mp) [[hc]] [[cpu]] 
+    : element_data(xp), n(yp-xp), m(mp)
+    {}
+
+    element_type* operator[](std::size_t i) const [[hc]] [[cpu]]
+    {
+        return element_data+i*m;
+    }
+
+    template
+    typename Impl::enable_if< (sizeof(Q) <= 8) , void >::type
+    action_at(std::size_t i, Action a) [[hc]]
+    {
+        element_type* value = (*this)[i];
+#if defined (ROCM15)
+        a(value);
+#else
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+        if (m > get_max_tile_array_size()) return;
+        T state[get_max_tile_array_size()];
+        // std::copy(value, value+m, state);
+        // Workaround for assigning from LDS memory
+        std::transform(value, value+m, state, [](element_type& x)
+        {
+          T result;
+          rocm_assign(result, x);
+          return result;
+        });
+        a(state);
+        std::copy(state, state+m, value);
+#endif
+#endif
+    }
+
+    template
+    typename Impl::enable_if< !(sizeof(Q) <= 8) , void >::type
+    action_at(std::size_t i, Action a) [[hc]]
+    {
+        element_type* value = (*this)[i];
+#if defined (ROCM15)
+        a(value);
+#else
+//#if KOKKOS_ROCM_HAS_WORKAROUNDS
+        if (m > get_max_tile_array_size()) return;
+        T state[get_max_tile_array_size()];
+        // std::copy(value, value+m, state);
+        // Workaround for assigning from LDS memory
+        std::transform(value, value+m, state, [](element_type& x)
+        {
+          T result;
+          rocm_assign(result, x);
+          return result;
+        });
+        a(state);
+        // this workaround required when T is greater than 8 bytes
+        tile_static char tv[64*sizeof(T)];
+        size_t sT = sizeof(T);
+        for (int j = 0; j
+    void action_at(std::size_t i, std::size_t j, Action a) [[hc]]
+    {
+        this->action_at(i, [&](T* x)
+        {
+            this->action_at(j, [&](T* y)
+            {
+                a(x, y);
+            });
+        });
+    }
+
+    std::size_t size() const [[hc]] [[cpu]]
+    {
+        return this->n;
+    }
+
+    element_type* data() const [[hc]] [[cpu]]
+    {
+        return element_data;
+    }
+};
+
+// Zero initialize LDS memory
+struct zero_init_f
+{
+    template
+#if defined (ROCM15)
+    void operator()(T& x, std::size_t=1) const [[hc]]
+    {
+        auto * start = reinterpret_cast(&x);
+        for(int i=0; i(&x);
+        std::fill(start, start+sizeof(T), 0);
+        rocm_raw_assign(x, T());
+    }
+#endif
+
+    template
+#if defined (ROCM15)
+    void operator()(T* x, std::size_t size) const [[hc]]
+    {
+        rfor_each(x, x+size, *this);
+    }
+#else
+    void operator()(__attribute__((address_space(3))) T* x, std::size_t size) const [[hc]]
+    {
+        std::for_each(x, x+size, *this);
+    }
+#endif
+};
+
+static constexpr zero_init_f zero_init = {};
+
+struct tile_desc
+{
+    // Number of work items, or size of extent
+    std::size_t elements;
+    // number of threads in team 
+    std::size_t team_size;
+    // vector length of team
+    std::size_t vector_length;
+    // Size of tile
+    std::size_t tile_size;
+    // Size of array
+    std::size_t array_size;
+    // Number of tiles
+    std::size_t num_tiles;
+    // Per team reserved LDS memory, used for reduction
+    std::size_t reduce_size;
+    // Per team shared memory in LDS, this in addition to reduce shared mem
+    std::size_t shared_size;
+    std::size_t size;
+};
+
+template
+tile_desc get_tile_desc(std::size_t size, 
+                        std::size_t array_size=1,
+                        std::size_t team_size=64,
+                        std::size_t vector_size=1,
+                        std::size_t shared_size=0)
+{
+    tile_desc result;
+    result.elements = size;
+    result.array_size = array_size;
+    result.vector_length = vector_size;
+    result.team_size = team_size;
+    result.tile_size = get_tile_size(array_size,team_size,vector_size);
+    result.num_tiles = std::ceil(1.0 * size / result.tile_size);
+    result.reduce_size = result.tile_size * sizeof(T) * array_size;
+    result.shared_size = shared_size;
+    result.size = result.tile_size * result.num_tiles;
+
+    return result;
+}
+
+template::type>
+hc::completion_future tile_for(tile_desc td, F f) 
+{
+    assert(td.array_size <= get_max_tile_array_size() && "Exceed max array size");
+    assert(((td.size % td.tile_size) == 0) && "Tile size must be divisible by extent");
+    auto grid = hc::extent<1>(td.size).tile_with_dynamic(
+                          td.tile_size, td.reduce_size + td.shared_size);
+    // grid.set_dynamic_group_segment_size(td.reduce_size + td.shared_size);
+    return parallel_for_each(grid, [=](hc::tiled_index<1> t_idx) [[hc]] 
+    {
+#if defined (ROCM15)
+        typedef T group_t;
+#else
+        typedef __attribute__((address_space(3))) T group_t;
+#endif
+        group_t * buffer = (group_t *)hc::get_dynamic_group_segment_base_pointer();
+        tile_buffer tb(buffer, td.tile_size, td.array_size);
+        zero_init(tb[t_idx.local[0]], td.array_size);
+        f(t_idx, tb);
+    });
+}
+
+}}
+
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp
new file mode 100644
index 0000000000..ac166f9ad8
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp
@@ -0,0 +1,346 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ROCM_VECTORIZATION_HPP
+#define KOKKOS_ROCM_VECTORIZATION_HPP
+
+#include 
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#ifdef KOKKOS_ENABLE_ROCM
+
+#include 
+
+namespace Kokkos {
+using namespace hc;
+
+// Shuffle only makes sense on >= Fiji GPUs; it doesn't work on CPUs
+// or other GPUs.  We provide a generic definition (which is trivial
+// and doesn't do what it claims to do) because we don't actually use
+// this function unless we are on a suitable GPU, with a suitable
+// Scalar type.  (For example, in the mat-vec, the "ThreadsPerRow"
+// internal parameter depends both on the ExecutionSpace and the Scalar type,
+// and it controls whether shfl_down() gets called.)
+namespace Impl {
+
+  template< typename Scalar >
+  struct shfl_union {
+    enum {n = sizeof(Scalar)/4};
+    float fval[n];
+    KOKKOS_INLINE_FUNCTION
+    Scalar value() {
+      return *(Scalar*) fval;
+    }
+    KOKKOS_INLINE_FUNCTION
+    void operator= (Scalar& value_) {
+      float* const val_ptr = (float*) &value_;
+      for(int i=0; i
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type& width
+        ) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast(&tmp1);
+      tmp = __shfl(tmp,srcLane,width);
+      return *reinterpret_cast(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl(const double &val, const int& srcLane, const int& width) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl(lo,srcLane,width);
+      hi = __shfl(hi,srcLane,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 8) ,int>::type& width) {
+      int lo = __double2loint(*reinterpret_cast(&val));
+      int hi = __double2hiint(*reinterpret_cast(&val));
+      lo = __shfl(lo,srcLane,width);
+      hi = __shfl(hi,srcLane,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast(&tmp));
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) > 8) ,int>::type& width) {
+      Impl::shfl_union s_val;
+      Impl::shfl_union r_val;
+      s_val = val;
+
+      for(int i = 0; i
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast(&tmp1);
+      tmp = __shfl_down(tmp,delta,width);
+      return *reinterpret_cast(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    long shfl_down(const long &val, const int& delta, const int& width) {
+      int lo = __long2loint(val);
+      int hi = __long2hiint(val);
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      return __hiloint2long(hi,lo);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl_down(const double &val, const int& delta, const int& width) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
+      int lo = __double2loint(*reinterpret_cast(&val));
+      int hi = __double2hiint(*reinterpret_cast(&val));
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast(&tmp));
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) {
+      Impl::shfl_union s_val;
+      Impl::shfl_union r_val;
+      s_val = val;
+
+      for(int i = 0; i
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast(&tmp1);
+      tmp = __shfl_up(tmp,delta,width);
+      return *reinterpret_cast(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl_up(const double &val, const int& delta, const int& width ) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl_up(lo,delta,width);
+      hi = __shfl_up(hi,delta,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
+      int lo = __double2loint(*reinterpret_cast(&val));
+      int hi = __double2hiint(*reinterpret_cast(&val));
+      lo = __shfl_up(lo,delta,width);
+      hi = __shfl_up(hi,delta,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast(&tmp));
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) {
+      Impl::shfl_union s_val;
+      Impl::shfl_union r_val;
+      s_val = val;
+
+      for(int i = 0; i
+    inline
+    Scalar shfl(const Scalar &val, const int& srcLane, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl from a device with CC<8.0.");
+      return val;
+    }
+
+    template
+    inline
+    Scalar shfl_down(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<8.0.");
+      return val;
+    }
+
+    template
+    inline
+    Scalar shfl_up(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<8.0.");
+      return val;
+    }
+#endif
+
+
+
+}
+
+#endif // KOKKOS_ENABLE_ROCM
+#endif
diff --git a/lib/kokkos/core/src/ROCm/hc_math_std.hpp b/lib/kokkos/core/src/ROCm/hc_math_std.hpp
new file mode 100644
index 0000000000..56c2e634e4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/hc_math_std.hpp
@@ -0,0 +1,367 @@
+#pragma once
+
+#include "hc.hpp"
+#include 
+
+// Math functions with integer overloads will be converted to
+// this floating point type.
+#define HC_IMPLICIT_FLOAT_CONV double
+
+#ifdef __KALMAR_ACCELERATOR__
+
+#define HC_MATH_WRAPPER_1(function, arg1) \
+template \
+inline T function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define KALMAR_MATH_WRAPPER_1(function, arg1) HC_MATH_WRAPPER_1(function, arg1)
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \
+template \
+inline \
+typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1)); \
+} \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) 
+
+#define HC_MATH_WRAPPER_2(function, arg1, arg2) \
+template \
+inline T function(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2); \
+}
+
+#define HC_MATH_ALIAS_2(alias, function, arg1, arg2) \
+template \
+inline T alias(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_3(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, T arg3) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_TQ(function, arg1) \
+template \
+inline T function(Q arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TQ(function, T, arg1) \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1)); \
+}\
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_TTQ(function, arg1, arg2) \
+template \
+inline T function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(function, arg1, arg2) \
+template \
+inline \
+typename std::enable_if::value||std::is_integral::value,HC_IMPLICIT_FLOAT_CONV>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1),static_cast(arg2)); \
+}\
+template \
+inline \
+typename std::enable_if::value&&std::is_floating_point::value,T>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1,arg2); \
+}
+
+#define HC_MATH_WRAPPER_TTTQ(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, Q arg3) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_VTQQ(function, arg1, arg2, arg3) \
+template \
+inline void function(T arg1, Q arg2, Q arg3) __attribute__((hc,cpu)) { \
+  hc::precise_math::function(arg1, arg2, arg3); \
+}
+
+#else
+
+#define HC_MATH_WRAPPER_1(function, arg1) \
+template \
+inline T function(T arg1) __attribute__((hc,cpu)) { \
+  return std::function(arg1); \
+}
+
+#define KALMAR_MATH_WRAPPER_1(function, arg1) \
+template \
+inline T function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \
+template \
+inline \
+typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return ::function(static_cast(arg1)); \
+} \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return std::function(arg1); \
+} 
+
+#define KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \
+template \
+inline \
+typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1)); \
+} \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_2(function, arg1, arg2) \
+template \
+inline T function(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2); \
+}
+
+#define HC_MATH_ALIAS_2(alias, function, arg1, arg2) \
+template \
+inline T alias(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_3(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, T arg3) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_TQ(function, arg1) \
+template \
+inline T function(Q arg1) __attribute__((hc,cpu)) { \
+  return std::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TQ(function, T, arg1) \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc)) { \
+  return std::function(static_cast(arg1)); \
+}\
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc)) { \
+  return std::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_TTQ(function, arg1, arg2) \
+template \
+inline T function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(function, arg1, arg2) \
+template \
+inline \
+typename std::enable_if::value||std::is_integral::value,HC_IMPLICIT_FLOAT_CONV>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return std::function(static_cast(arg1),static_cast(arg2)); \
+}\
+template \
+inline \
+typename std::enable_if::value&&std::is_floating_point::value,T>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1,arg2); \
+}
+
+#define HC_MATH_WRAPPER_TTTQ(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, Q arg3) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_VTQQ(function, arg1, arg2, arg3) \
+template \
+inline void function(T arg1, Q arg2, Q arg3) __attribute__((hc,cpu)) { \
+  std::function(arg1, arg2, arg3); \
+}
+
+#endif
+
+
+// override global math functions
+namespace std {
+
+// following math functions are NOT available because they don't have a GPU implementation
+//
+// erfinv
+// erfcinv
+// fpclassify
+// 
+// following math functions are NOT available because they don't have a CPU implementation
+//
+// cospif
+// cospi
+// rsqrtf
+// rsqrt
+// sinpif
+// sinpi
+// tanpi
+//
+
+HC_MATH_WRAPPER_TQ(ilogbf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(ilogb, int, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isfinite, bool, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isinf, bool, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isnan, bool, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isnormal, bool, x)
+HC_MATH_WRAPPER_TQ(nanf, tagp)
+HC_MATH_WRAPPER_TQ(nan, tagp)
+//HC_MATH_WRAPPER_TQ(signbitf, x)
+HC_MATH_WRAPPER_TQ(signbit, x)
+HC_MATH_WRAPPER_TTQ(frexpf, x, exp)
+HC_MATH_WRAPPER_TTQ(frexp, x, exp)
+HC_MATH_WRAPPER_TTQ(ldexpf, x, exp)
+HC_MATH_WRAPPER_TTQ(ldexp, x, exp)
+HC_MATH_WRAPPER_TTQ(lgammaf, x, exp)
+HC_MATH_WRAPPER_TTQ(lgamma, x, exp)
+HC_MATH_WRAPPER_TTQ(modff, x, exp)
+HC_MATH_WRAPPER_TTQ(modf, x, exp)
+HC_MATH_WRAPPER_TTQ(scalbnf, x, exp)
+HC_MATH_WRAPPER_TTQ(scalbn, x, exp)
+HC_MATH_WRAPPER_TTTQ(remquof, x, y, quo)
+HC_MATH_WRAPPER_TTTQ(remquo, x, y, quo)
+HC_MATH_WRAPPER_VTQQ(sincosf, x, s, c)
+HC_MATH_WRAPPER_VTQQ(sincos, x, s, c)
+
+HC_MATH_WRAPPER_1(acosf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(acos, x)
+HC_MATH_WRAPPER_1(acoshf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(acosh, x)
+HC_MATH_WRAPPER_1(asinf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(asin, x)
+HC_MATH_WRAPPER_1(asinhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(asinh, x)
+HC_MATH_WRAPPER_1(atanf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(atan, x)
+HC_MATH_WRAPPER_1(atanhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(atanh, x)
+HC_MATH_WRAPPER_2(atan2f, x, y)
+HC_MATH_WRAPPER_2(atan2, x, y)
+HC_MATH_WRAPPER_1(cbrtf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(cbrt, x)
+HC_MATH_WRAPPER_1(ceilf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(ceil, x)
+HC_MATH_WRAPPER_2(copysignf, x, y)
+HC_MATH_WRAPPER_2(copysign, x, y)
+HC_MATH_WRAPPER_1(cosf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(cos, x)
+HC_MATH_WRAPPER_1(coshf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(cosh, x)
+KALMAR_MATH_WRAPPER_1(cospif, x)
+KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(cospi, x)
+HC_MATH_WRAPPER_1(erff, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(erf, x)
+HC_MATH_WRAPPER_1(erfcf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(erfc, x)
+HC_MATH_WRAPPER_1(expf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(exp, x)
+HC_MATH_WRAPPER_1(exp2f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(exp2, x)
+HC_MATH_WRAPPER_1(exp10f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(exp10, x)
+HC_MATH_WRAPPER_1(expm1f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(expm1, x)
+HC_MATH_WRAPPER_1(fabsf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(fabs, x)
+HC_MATH_WRAPPER_2(fdimf, x, y)
+HC_MATH_WRAPPER_2(fdim, x, y)
+HC_MATH_WRAPPER_1(floorf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(floor, x)
+HC_MATH_WRAPPER_3(fmaf, x, y, z)
+HC_MATH_WRAPPER_3(fma, x, y, z)
+HC_MATH_WRAPPER_2(fmaxf, x, y)
+HC_MATH_WRAPPER_2(fmax, x, y)
+HC_MATH_WRAPPER_2(fminf, x, y)
+HC_MATH_WRAPPER_2(fmin, x, y)
+HC_MATH_WRAPPER_2(fmodf, x, y)
+HC_MATH_WRAPPER_2(fmod, x, y)
+HC_MATH_WRAPPER_2(hypotf, x, y)
+HC_MATH_WRAPPER_2(hypot, x, y)
+HC_MATH_WRAPPER_1(logf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log, x)
+HC_MATH_WRAPPER_1(log10f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log10, x)
+HC_MATH_WRAPPER_1(log2f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log2, x)
+HC_MATH_WRAPPER_1(log1pf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log1p, x)
+HC_MATH_WRAPPER_1(logbf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(logb, x)
+HC_MATH_WRAPPER_1(nearbyintf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(nearbyint, x)
+HC_MATH_WRAPPER_2(nextafterf, x, y)
+HC_MATH_WRAPPER_2(nextafter, x, y)
+HC_MATH_WRAPPER_2(powf, x, y)
+HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(pow,x,y)
+//HC_MATH_WRAPPER_1(rcbrtf, x)
+//HC_MATH_WRAPPER_1(rcbrt, x)
+HC_MATH_WRAPPER_2(remainderf, x, y)
+HC_MATH_WRAPPER_2(remainder, x, y)
+HC_MATH_WRAPPER_1(roundf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(round, x)
+KALMAR_MATH_WRAPPER_1(rsqrtf, x)
+KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(rsqrt, x)
+HC_MATH_WRAPPER_2(scalbf, x, exp)
+HC_MATH_WRAPPER_2(scalb, x, exp)
+HC_MATH_WRAPPER_1(sinf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(sin, x)
+HC_MATH_WRAPPER_1(sinhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(sinh, x)
+KALMAR_MATH_WRAPPER_1(sinpif, x)
+KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(sinpi, x)
+HC_MATH_WRAPPER_1(sqrtf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(sqrt, x)
+HC_MATH_WRAPPER_1(tgammaf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(tgamma, x)
+HC_MATH_WRAPPER_1(tanf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(tan, x)
+HC_MATH_WRAPPER_1(tanhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(tanh, x)
+HC_MATH_WRAPPER_1(truncf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(trunc, x)
+
+//HC_MATH_ALIAS_2(min, fmin, x, y)
+//HC_MATH_ALIAS_2(max, fmax, x, y)
+
+} // namespace
+
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index 4c805310cc..977ada214e 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -45,14 +45,14 @@
 #include 
 #if defined( KOKKOS_ENABLE_THREADS )
 
-#include 
-
 #include 
 #include 
 #include 
 #include 
 #include 
+
 #include 
+
 #include 
 #include 
 #include 
@@ -80,9 +80,7 @@ const void * volatile s_current_function_arg = 0 ;
 
 struct Sentinel {
   Sentinel()
-  {
-    HostSpace::register_in_parallel( ThreadsExec::in_parallel );
-  }
+  {}
 
   ~Sentinel()
   {
@@ -122,6 +120,8 @@ void execute_function_noop( ThreadsExec & , const void * ) {}
 
 void ThreadsExec::driver(void)
 {
+  SharedAllocationRecord< void, void >::tracking_enable();
+
   ThreadsExec this_thread ;
 
   while ( ThreadsExec::Active == this_thread.m_pool_state ) {
@@ -266,7 +266,7 @@ void ThreadsExec::execute_sleep( ThreadsExec & exec , const void * )
   const int rank_rev = exec.m_pool_size - ( exec.m_pool_rank + 1 );
 
   for ( int i = 0 ; i < n ; ++i ) {
-    Impl::spinwait_while_equal( exec.m_pool_base[ rank_rev + (1<m_pool_state , ThreadsExec::Active );
+    Impl::spinwait_while_equal( exec.m_pool_base[ rank_rev + (1<m_pool_state , ThreadsExec::Active );
   }
 
   exec.m_pool_state = ThreadsExec::Inactive ;
@@ -310,7 +310,7 @@ void ThreadsExec::fence()
 {
   if ( s_thread_pool_size[0] ) {
     // Wait for the root thread to complete:
-    Impl::spinwait_while_equal( s_threads_exec[0]->m_pool_state , ThreadsExec::Active );
+    Impl::spinwait_while_equal( s_threads_exec[0]->m_pool_state , ThreadsExec::Active );
   }
 
   s_current_function     = 0 ;
@@ -716,16 +716,18 @@ void ThreadsExec::initialize( unsigned thread_count ,
   }
 
   // Check for over-subscription
-  //if( Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node() ) {
-  //  std::cout << "Kokkos::Threads::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
-  //  std::cout << "                                    Detected: " << Impl::processors_per_node() << " cores per node." << std::endl;
-  //  std::cout << "                                    Detected: " << Impl::mpi_ranks_per_node() << " MPI_ranks per node." << std::endl;
-  //  std::cout << "                                    Requested: " << thread_count << " threads per process." << std::endl;
-  //}
+  if( Kokkos::show_warnings() && (Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node()) ) {
+    std::cout << "Kokkos::Threads::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
+    std::cout << "                                    Detected: " << Impl::processors_per_node() << " cores per node." << std::endl;
+    std::cout << "                                    Detected: " << Impl::mpi_ranks_per_node() << " MPI_ranks per node." << std::endl;
+    std::cout << "                                    Requested: " << thread_count << " threads per process." << std::endl;
+  }
 
   // Init the array for used for arbitrarily sized atomics
   Impl::init_lock_array_host_space();
 
+  Impl::SharedAllocationRecord< void, void >::tracking_enable();
+
   #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::initialize();
   #endif
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
index 74de3a2596..71189cf7cc 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -50,11 +50,12 @@
 #include 
 
 #include 
-#include 
+#include 
 #include 
 
 #include 
 
+#include 
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
@@ -106,7 +107,7 @@ private:
   // Which thread am I stealing from currently
   int m_current_steal_target;
   // This thread's owned work_range
-  Kokkos::pair m_work_range KOKKOS_ALIGN(16);
+  Kokkos::pair m_work_range __attribute__((aligned(16))) ;
   // Team Offset if one thread determines work_range for others
   long m_team_work_index;
 
@@ -190,13 +191,13 @@ public:
       // Fan-in reduction with highest ranking thread as the root
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
         // Wait: Active -> Rendezvous
-        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Active );
+        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Active );
       }
 
       if ( rev_rank ) {
         m_pool_state = ThreadsExec::Rendezvous ;
         // Wait: Rendezvous -> Active
-        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::Rendezvous );
+        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::Rendezvous );
       }
       else {
         // Root thread does the reduction and broadcast
@@ -232,13 +233,13 @@ public:
       // Fan-in reduction with highest ranking thread as the root
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
         // Wait: Active -> Rendezvous
-        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Active );
+        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Active );
       }
 
       if ( rev_rank ) {
         m_pool_state = ThreadsExec::Rendezvous ;
         // Wait: Rendezvous -> Active
-        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::Rendezvous );
+        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::Rendezvous );
       }
       else {
         // Root thread does the reduction and broadcast
@@ -267,7 +268,7 @@ public:
 
         ThreadsExec & fan = *m_pool_base[ rev_rank + ( 1 << i ) ] ;
 
-        Impl::spinwait_while_equal( fan.m_pool_state , ThreadsExec::Active );
+        Impl::spinwait_while_equal( fan.m_pool_state , ThreadsExec::Active );
 
         Join::join( f , reduce_memory() , fan.reduce_memory() );
       }
@@ -275,6 +276,17 @@ public:
       if ( ! rev_rank ) {
         Final::final( f , reduce_memory() );
       }
+
+      //  This thread has updated 'reduce_memory()' and upon returning
+      //  from this function will set 'm_pool_state' to inactive.
+      //  If this is a non-root thread then setting 'm_pool_state'
+      //  to inactive triggers another thread to exit a spinwait
+      //  and read the 'reduce_memory'.
+      //  Must 'memory_fence()' to guarantee that storing the update to
+      //  'reduce_memory()' will complete before storing the the update to
+      //  'm_pool_state'.
+
+      memory_fence();
     }
 
   inline
@@ -283,7 +295,7 @@ public:
       const int rev_rank = m_pool_size - ( m_pool_rank + 1 );
 
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        Impl::spinwait_while_equal( m_pool_base[rev_rank+(1<m_pool_state , ThreadsExec::Active );
+        Impl::spinwait_while_equal( m_pool_base[rev_rank+(1<m_pool_state , ThreadsExec::Active );
       }
     }
 
@@ -315,7 +327,7 @@ public:
         ThreadsExec & fan = *m_pool_base[ rev_rank + (1< ReductionAvailable (or ScanAvailable)
-        Impl::spinwait_while_equal( fan.m_pool_state , ThreadsExec::Active );
+        Impl::spinwait_while_equal( fan.m_pool_state , ThreadsExec::Active );
         Join::join( f , work_value , fan.reduce_memory() );
       }
 
@@ -333,8 +345,8 @@ public:
 
           // Wait: Active             -> ReductionAvailable
           // Wait: ReductionAvailable -> ScanAvailable
-          Impl::spinwait_while_equal( th.m_pool_state , ThreadsExec::Active );
-          Impl::spinwait_while_equal( th.m_pool_state , ThreadsExec::ReductionAvailable );
+          Impl::spinwait_while_equal( th.m_pool_state , ThreadsExec::Active );
+          Impl::spinwait_while_equal( th.m_pool_state , ThreadsExec::ReductionAvailable );
 
           Join::join( f , work_value + count , ((scalar_type *)th.reduce_memory()) + count );
         }
@@ -345,7 +357,7 @@ public:
 
         // Wait for all threads to complete inclusive scan
         // Wait: ScanAvailable -> Rendezvous
-        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::ScanAvailable );
+        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::ScanAvailable );
       }
 
       //--------------------------------
@@ -353,7 +365,7 @@ public:
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
         ThreadsExec & fan = *m_pool_base[ rev_rank + (1< ScanAvailable
-        Impl::spinwait_while_equal( fan.m_pool_state , ThreadsExec::ReductionAvailable );
+        Impl::spinwait_while_equal( fan.m_pool_state , ThreadsExec::ReductionAvailable );
         // Set: ScanAvailable -> Rendezvous
         fan.m_pool_state = ThreadsExec::Rendezvous ;
       }
@@ -380,13 +392,13 @@ public:
       // Wait for all threads to copy previous thread's inclusive scan value
       // Wait for all threads: Rendezvous -> ScanCompleted
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Rendezvous );
+        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Rendezvous );
       }
       if ( rev_rank ) {
         // Set: ScanAvailable -> ScanCompleted
         m_pool_state = ThreadsExec::ScanCompleted ;
         // Wait: ScanCompleted -> Active
-        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::ScanCompleted );
+        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::ScanCompleted );
       }
       // Set: ScanCompleted -> Active
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
@@ -413,7 +425,7 @@ public:
       // Fan-in reduction with highest ranking thread as the root
       for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
         // Wait: Active -> Rendezvous
-        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Active );
+        Impl::spinwait_while_equal( m_pool_base[ rev_rank + (1<m_pool_state , ThreadsExec::Active );
       }
 
       for ( unsigned i = 0 ; i < count ; ++i ) { work_value[i+count] = work_value[i]; }
@@ -421,7 +433,7 @@ public:
       if ( rev_rank ) {
         m_pool_state = ThreadsExec::Rendezvous ;
         // Wait: Rendezvous -> Active
-        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::Rendezvous );
+        Impl::spinwait_while_equal( m_pool_state , ThreadsExec::Rendezvous );
       }
       else {
         // Root thread does the thread-scan before releasing threads
@@ -627,6 +639,62 @@ inline void Threads::fence()
 
 } /* namespace Kokkos */
 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos { namespace Experimental {
+
+template<>
+class UniqueToken< Threads, UniqueTokenScope::Instance>
+{
+public:
+  using execution_space = Threads;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return Threads::thread_pool_size(); }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return Threads::thread_pool_rank(); }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+template<>
+class UniqueToken< Threads, UniqueTokenScope::Global>
+{
+public:
+  using execution_space = Threads;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return Threads::thread_pool_size(); }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return Threads::thread_pool_rank(); }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+}} // namespace Kokkos::Experimental
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 #endif
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
index c12019413b..7a51b41bfb 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
@@ -50,7 +50,7 @@
 #include 
 
 #include 
-#include 
+#include 
 #include 
 #include 
 
@@ -107,13 +107,13 @@ public:
 
       // Wait for fan-in threads
       for ( n = 1 ; ( ! ( m_team_rank_rev & n ) ) && ( ( j = m_team_rank_rev + n ) < m_team_size ) ; n <<= 1 ) {
-        Impl::spinwait_while_equal( m_team_base[j]->state() , ThreadsExec::Active );
+        Impl::spinwait_while_equal( m_team_base[j]->state() , ThreadsExec::Active );
       }
 
       // If not root then wait for release
       if ( m_team_rank_rev ) {
         m_exec->state() = ThreadsExec::Rendezvous ;
-        Impl::spinwait_while_equal( m_exec->state() , ThreadsExec::Rendezvous );
+        Impl::spinwait_while_equal( m_exec->state() , ThreadsExec::Rendezvous );
       }
 
       return ! m_team_rank_rev ;
@@ -482,6 +482,8 @@ public:
   void next_static()
     {
       if ( m_league_rank < m_league_end ) {
+        // Make sure all stores are complete before entering the barrier
+        memory_fence();
         team_barrier();
         set_team_shared();
       }
@@ -518,6 +520,8 @@ public:
       return;
 
     if ( m_league_rank < m_league_chunk_end ) {
+      // Make sure all stores are complete before entering the barrier
+      memory_fence();
       team_barrier();
       set_team_shared();
     }
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
index 0ee0cd3280..be9f5a6f87 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -55,6 +55,8 @@
 #include 
 #include 
 
+#include 
+
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
@@ -174,6 +176,108 @@ public:
     {}
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::MDRangePolicy< Traits ... >
+                 , Kokkos::Threads
+                 >
+{
+private:
+  typedef Kokkos::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy         Policy ;
+
+  typedef typename MDRangePolicy::work_tag                  WorkTag ;
+
+  typedef typename Policy::WorkRange   WorkRange ;
+  typedef typename Policy::member_type Member ;
+
+  typedef typename Kokkos::Impl::HostIterateTile< MDRangePolicy, FunctorType, typename MDRangePolicy::work_tag, void > iterate_type;
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;  // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy 
+            , const FunctorType & functor
+            , const Member ibeg , const Member iend )
+    {
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
+          defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
+      #pragma ivdep
+      #endif
+      for ( Member i = ibeg ; i < iend ; ++i ) {
+        iterate_type( mdr_policy, functor )( i );
+      }
+    }
+
+  static void exec( ThreadsExec & exec , const void * arg )
+  {
+    exec_schedule(exec,arg);
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+  exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
+
+    ParallelFor::exec_range
+      ( self.m_mdr_policy, self.m_functor , range.begin() , range.end() );
+
+    exec.fan_in();
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+  exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
+
+    exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size());
+    exec.reset_steal_target();
+    exec.barrier();
+
+    long work_index = exec.get_work_index();
+
+    while(work_index != -1) {
+      const Member begin = static_cast(work_index) * self.m_policy.chunk_size();
+      const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
+
+      ParallelFor::exec_range
+        ( self.m_mdr_policy, self.m_functor , begin , end );
+      work_index = exec.get_work_index();
+    }
+
+    exec.fan_in();
+  }
+
+public:
+
+  inline
+  void execute() const
+    {
+      ThreadsExec::start( & ParallelFor::exec , this );
+      ThreadsExec::fence();
+    }
+
+  ParallelFor( const FunctorType & arg_functor
+             , const MDRangePolicy      & arg_policy )
+    : m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    {}
+};
+
 //----------------------------------------------------------------------------
 /* ParallelFor Kokkos::Threads with TeamPolicy */
 
@@ -292,9 +396,10 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd > ValueInit ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
   typedef typename ValueTraits::reference_type  reference_type ;
@@ -354,7 +459,7 @@ private:
       ( self.m_functor , range.begin() , range.end()
       , ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ) );
 
-    exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTagFwd >( ReducerConditional::select(self.m_functor , self.m_reducer) );
   }
 
   template
@@ -380,7 +485,7 @@ private:
       work_index = exec.get_work_index();
     }
 
-    exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTagFwd >( ReducerConditional::select(self.m_functor , self.m_reducer) );
   }
 
 public:
@@ -440,6 +545,170 @@ public:
 
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::MDRangePolicy< Traits ... >
+                    , ReducerType
+                    , Kokkos::Threads
+                    >
+{
+private:
+
+  typedef Kokkos::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy Policy ;
+
+  typedef typename MDRangePolicy::work_tag    WorkTag ;
+  typedef typename Policy::WorkRange   WorkRange ;
+  typedef typename Policy::member_type Member ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
+
+  typedef typename ReducerTypeFwd::value_type ValueType; 
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd > ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  using iterate_type = typename Kokkos::Impl::HostIterateTile< MDRangePolicy
+                                                                           , FunctorType
+                                                                           , WorkTag
+                                                                           , ValueType
+                                                                           >;
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;  // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy
+            , const FunctorType & functor
+            , const Member & ibeg , const Member & iend
+            , reference_type update )
+    {
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
+          defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
+      #pragma ivdep
+      #endif
+      for ( Member i = ibeg ; i < iend ; ++i ) {
+        iterate_type( mdr_policy, functor, update )( i );
+      }
+    }
+
+  static void
+  exec( ThreadsExec & exec , const void * arg ) {
+    exec_schedule(exec, arg);
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+  exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+    const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
+
+    ParallelReduce::exec_range
+      ( self.m_mdr_policy, self.m_functor , range.begin() , range.end()
+      , ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ) );
+
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTagFwd >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+    exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+    const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
+
+    exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size());
+    exec.reset_steal_target();
+    exec.barrier();
+
+    long work_index = exec.get_work_index();
+    reference_type update = ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() );
+    while(work_index != -1) {
+      const Member begin = static_cast(work_index) * self.m_policy.chunk_size();
+      const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
+      ParallelReduce::exec_range
+        ( self.m_mdr_policy, self.m_functor , begin , end
+        , update );
+      work_index = exec.get_work_index();
+    }
+
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTagFwd >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+  }
+
+public:
+
+  inline
+  void execute() const
+    {
+      ThreadsExec::resize_scratch( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) , 0 );
+
+      ThreadsExec::start( & ParallelReduce::exec , this );
+
+      ThreadsExec::fence();
+
+      if ( m_result_ptr ) {
+
+        const pointer_type data =
+          (pointer_type) ThreadsExec::root_reduce_scratch();
+
+        const unsigned n = ValueTraits::value_count( ReducerConditional::select(m_functor , m_reducer) );
+        for ( unsigned i = 0 ; i < n ; ++i ) { m_result_ptr[i] = data[i]; }
+      }
+    }
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & arg_functor ,
+                  const MDRangePolicy       & arg_policy ,
+                  const HostViewType & arg_result_view ,
+                  typename std::enable_if<
+                               Kokkos::is_view< HostViewType >::value &&
+                              !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    : m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( InvalidType() )
+    , m_result_ptr( arg_result_view.ptr_on_device() )
+    {
+      static_assert( Kokkos::is_view< HostViewType >::value
+        , "Kokkos::Threads reduce result must be a View" );
+
+      static_assert( std::is_same< typename HostViewType::memory_space , HostSpace >::value
+        , "Kokkos::Threads reduce result must be a View in HostSpace" );
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ReducerType& reducer )
+    : m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+
+};
+
+
 //----------------------------------------------------------------------------
 /* ParallelReduce with Kokkos::Threads and TeamPolicy */
 
@@ -458,9 +727,10 @@ private:
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
+  typedef typename Kokkos::Impl::if_c< std::is_same::value, WorkTag, void>::type WorkTagFwd;
 
-  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
-  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTagFwd > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTagFwd > ValueInit ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
   typedef typename ValueTraits::reference_type  reference_type ;
@@ -500,7 +770,7 @@ private:
       ( self.m_functor , Member( & exec , self.m_policy , self.m_shared )
       , ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ) );
 
-    exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTagFwd >( ReducerConditional::select(self.m_functor , self.m_reducer) );
   }
 
 public:
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..203e5b2b99
--- /dev/null
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp
@@ -0,0 +1,117 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_THREADS_WORKGRAPHPOLICY_HPP
+#define KOKKOS_THREADS_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::Threads
+                 >
+{
+private:
+
+  typedef Kokkos::WorkGraphPolicy< Traits ... > Policy ;
+
+  typedef ParallelFor,
+                      Kokkos::Threads> Self ;
+
+  Policy       m_policy ;
+  FunctorType  m_functor ;
+
+  template< class TagType >
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { m_functor( w ); }
+
+  template< class TagType >
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { const TagType t{}; m_functor( t , w ); }
+
+  inline void exec_one_thread() const noexcept 
+    {
+      // Spin until COMPLETED_TOKEN.
+      // END_TOKEN indicates no work is currently available.
+      
+      for ( std::int32_t w = Policy::END_TOKEN ;
+            Policy::COMPLETED_TOKEN != ( w = m_policy.pop_work() ) ; ) {
+        if ( Policy::END_TOKEN != w ) {
+          exec_one< typename Policy::work_tag >( w );
+          m_policy.completed_work(w);
+        }
+      }
+    }
+
+  static inline void thread_main( ThreadsExec&, const void* arg ) noexcept
+    {
+      const Self& self = *(static_cast(arg));
+      self.exec_one_thread();
+    }
+
+public:
+
+  inline
+  void execute()
+  {
+    ThreadsExec::start( & Self::thread_main, this );
+    ThreadsExec::fence();
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : m_policy( arg_policy )
+    , m_functor( arg_functor )
+    {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_THREADS_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
index 77a1e8754d..e851a1e217 100644
--- a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
+++ b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
@@ -59,7 +59,7 @@
 #include 
 #include 
 
-namespace Kokkos { namespace Experimental { namespace Impl {
+namespace Kokkos { namespace Impl {
 
 // Temporary, for testing new loop macros
 #define KOKKOS_ENABLE_NEW_LOOP_MACROS 1
@@ -141,7 +141,6 @@ namespace Kokkos { namespace Experimental { namespace Impl {
 #define LOOP_ARGS_8 LOOP_ARGS_7, i7 + m_offset[7]
 
 
-
 // New Loop Macros...
 // parallel_for, non-tagged
 #define APPLY( func, ... ) \
@@ -1010,8 +1009,6 @@ namespace Kokkos { namespace Experimental { namespace Impl {
 // end tagged macros
 
 
-
-
 // Structs for calling loops
 template < int Rank, bool IsLeft, typename IType, typename Tagged, typename Enable = void >
 struct Tile_Loop_Type;
@@ -1277,7 +1274,20 @@ struct Tile_Loop_Type<8, IsLeft, IType, Tagged, typename std::enable_if< !std::i
 
 
 template 
-using is_void = std::is_same< T , void >;
+using is_void_type = std::is_same< T , void >;
+
+template 
+struct is_type_array : std::false_type 
+{
+  using value_type = T;
+};
+
+template 
+struct is_type_array< T[] > : std::true_type
+{
+  using value_type = T;
+};
+
 
 template < typename RP
          , typename Functor
@@ -1293,7 +1303,7 @@ template < typename RP
          , typename Tag
          , typename ValueType
          >
-struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< is_void::value >::type >
+struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< is_void_type::value >::type >
 {
   using index_type = typename RP::index_type;
   using point_type = typename RP::point_type;
@@ -1761,18 +1771,17 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
   RP         const& m_rp;
   Functor    const& m_func;
   typename std::conditional< std::is_same::value,int,Tag>::type m_tag;
-//  value_type  & m_v;
-
 };
 
 
-// ValueType: For reductions
+// For ParallelReduce
+// ValueType - scalar: For reductions
 template < typename RP
          , typename Functor
          , typename Tag
          , typename ValueType
          >
-struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< !is_void::value >::type >
+struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< !is_void_type::value && !is_type_array::value >::type >
 {
   using index_type = typename RP::index_type;
   using point_type = typename RP::point_type;
@@ -2251,12 +2260,499 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
 };
 
 
+// For ParallelReduce
+// Extra specialization for array reductions
+// ValueType[]: For array reductions
+template < typename RP
+         , typename Functor
+         , typename Tag
+         , typename ValueType
+         >
+struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< !is_void_type::value && is_type_array::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using point_type = typename RP::point_type;
+
+  using value_type = typename is_type_array::value_type; // strip away the 'array-ness' [], only underlying type remains
+
+  inline
+  HostIterateTile( RP const& rp, Functor const& func, value_type *v ) // v should be an array; treat as pointer for compatibility since size is not known nor needed here
+    : m_rp(rp) //Cuda 7.0 does not like braces...
+    , m_func(func)
+    , m_v(v) // use with non-void ValueType struct
+  {}
+
+  inline
+  bool check_iteration_bounds( point_type& partial_tile , point_type& offset ) const {
+    bool is_full_tile = true;
+
+      for ( int i = 0; i < RP::rank; ++i ) {
+        if ((offset[i] + m_rp.m_tile[i]) <= m_rp.m_upper[i]) {
+            partial_tile[i] = m_rp.m_tile[i] ;
+        }
+        else {
+          is_full_tile = false ;
+            partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
+                            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
+                            : (m_rp.m_upper[i] - m_rp.m_lower[i]) ; // when single tile encloses range
+        }
+      }
+
+    return is_full_tile ;
+  } // end check bounds
+
+
+  template 
+  struct RankTag
+  {
+    typedef RankTag type;
+    enum { value = (int)Rank };
+  };
+
+
+#if KOKKOS_ENABLE_NEW_LOOP_MACROS
+  template 
+  inline
+  void
+  operator()(IType tile_idx) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    Tile_Loop_Type< RP::rank, (RP::inner_direction == RP::Left), index_type, Tag >::apply( m_v, m_func, full_tile, m_offset, m_rp.m_tile, m_tiledims );
+
+  }
+
+#else
+  template 
+  inline
+  void
+  operator()(IType tile_idx) const
+  { operator_impl( tile_idx , RankTag() ); }
+  // added due to compiler error when using sfinae to choose operator based on rank
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<2> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_2L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_2L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_2R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_2R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 2
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<3> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_3L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_3L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_3R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_3R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 3
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<4> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_4L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_4L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_4R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_4R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 4
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<5> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_5L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_5L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_5R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_5R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 5
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<6> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_6L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_6L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_6R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_6R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 6
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<7> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_7L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_7L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_7R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_7R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 7
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<8> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_8L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_8L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_8R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_8R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 8
+#endif
+
+
+    template 
+    typename std::enable_if<( sizeof...(Args) == RP::rank && std::is_same::value), void>::type
+    apply(Args &&... args) const
+    {
+      m_func(args... , m_v);
+    }
+
+    template 
+    typename std::enable_if<( sizeof...(Args) == RP::rank && !std::is_same::value), void>::type
+    apply(Args &&... args) const
+    {
+      m_func( m_tag, args... , m_v);
+    }
+
+
+  RP         const& m_rp;
+  Functor    const& m_func;
+  value_type * m_v;
+  typename std::conditional< std::is_same::value,int,Tag>::type m_tag;
+
+};
+
+
 // ------------------------------------------------------------------ //
 
 // MDFunctor - wraps the range_policy and functor to pass to IterateTile
-// Serial, Threads, OpenMP
+// Used for md_parallel_{for,reduce} with Serial, Threads, OpenMP
 // Cuda uses DeviceIterateTile directly within md_parallel_for
-// ParallelReduce
+// TODO Once md_parallel_{for,reduce} removed, this can be removed
+
+namespace Experimental { 
+
+// ParallelReduce - scalar reductions
 template < typename MDRange, typename Functor, typename ValueType = void >
 struct MDFunctor
 {
@@ -2265,15 +2761,15 @@ struct MDFunctor
   using value_type   = ValueType;
   using work_tag     = typename range_policy::work_tag;
   using index_type   = typename range_policy::index_type;
-  using iterate_type = typename Kokkos::Experimental::Impl::HostIterateTile< MDRange
-                                                                           , Functor
-                                                                           , work_tag
-                                                                           , value_type
-                                                                           >;
+  using iterate_type = typename Kokkos::Impl::HostIterateTile< MDRange
+                                                             , Functor
+                                                             , work_tag
+                                                             , value_type
+                                                             >;
 
 
   inline
-  MDFunctor( MDRange const& range, Functor const& f, ValueType & v )
+  MDFunctor( MDRange const& range, Functor const& f )
     : m_range( range )
     , m_func( f )
   {}
@@ -2290,7 +2786,6 @@ struct MDFunctor
   inline
   MDFunctor& operator=( MDFunctor && ) = default;
 
-//  KOKKOS_FORCEINLINE_FUNCTION //Caused cuda warning - __host__ warning
   inline
   void operator()(index_type t, value_type & v) const
   {
@@ -2301,6 +2796,56 @@ struct MDFunctor
   Functor   m_func;
 };
 
+
+// ParallelReduce - array reductions 
+template < typename MDRange, typename Functor, typename ValueType >
+struct MDFunctor< MDRange, Functor, ValueType[] >
+{
+  using range_policy = MDRange;
+  using functor_type = Functor;
+  using value_type   = ValueType[];
+  using work_tag     = typename range_policy::work_tag;
+  using index_type   = typename range_policy::index_type;
+  using iterate_type = typename Kokkos::Impl::HostIterateTile< MDRange
+                                                             , Functor
+                                                             , work_tag
+                                                             , value_type
+                                                             >;
+
+
+  inline
+  MDFunctor( MDRange const& range, Functor const& f )
+    : m_range( range )
+    , m_func( f )
+    , value_count( f.value_count )
+  {}
+
+  inline
+  MDFunctor( MDFunctor const& ) = default;
+
+  inline
+  MDFunctor& operator=( MDFunctor const& ) = default;
+
+  inline
+  MDFunctor( MDFunctor && ) = default;
+
+  inline
+  MDFunctor& operator=( MDFunctor && ) = default;
+
+  // FIXME Init and Join, as defined in m_func, are not working through the MDFunctor
+  // Best path forward is to eliminate need for MDFunctor, directly use MDRangePolicy within Parallel{For,Reduce} ??
+  inline
+  void operator()(index_type t, value_type v) const
+  {
+    iterate_type(m_range, m_func, v)(t);
+  }
+
+  MDRange   m_range;
+  Functor   m_func;
+  size_t    value_count;
+};
+
+
 // ParallelFor
 template < typename MDRange, typename Functor >
 struct MDFunctor< MDRange, Functor, void >
@@ -2309,11 +2854,11 @@ struct MDFunctor< MDRange, Functor, void >
   using functor_type = Functor;
   using work_tag     = typename range_policy::work_tag;
   using index_type   = typename range_policy::index_type;
-  using iterate_type = typename Kokkos::Experimental::Impl::HostIterateTile< MDRange
-                                                                           , Functor
-                                                                           , work_tag
-                                                                           , void
-                                                                           >;
+  using iterate_type = typename Kokkos::Impl::HostIterateTile< MDRange
+                                                             , Functor
+                                                             , work_tag
+                                                             , void
+                                                             >;
 
 
   inline
@@ -2344,9 +2889,9 @@ struct MDFunctor< MDRange, Functor, void >
   Functor m_func;
 };
 
+} // end namespace Experimental
 #undef KOKKOS_ENABLE_NEW_LOOP_MACROS
 
-} } } //end namespace Kokkos::Experimental::Impl
+} } //end namespace Kokkos::Impl
 
 #endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
index c5685c5b62..3fb15c8d1e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
@@ -55,16 +55,19 @@ template < typename ExecutionSpace   = void
          , typename WorkTag          = void
          , typename IndexType        = void
          , typename IterationPattern = void
+         , typename LaunchBounds     = void
          >
 struct PolicyTraitsBase
 {
-  using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, IterationPattern>;
+  using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, 
+               IterationPattern, LaunchBounds>;
 
   using execution_space   = ExecutionSpace;
   using schedule_type     = Schedule;
   using work_tag          = WorkTag;
   using index_type        = IndexType;
   using iteration_pattern = IterationPattern;
+  using launch_bounds     = LaunchBounds;
 };
 
 
@@ -78,6 +81,7 @@ struct SetExecutionSpace
                                , typename PolicyBase::work_tag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -91,6 +95,7 @@ struct SetSchedule
                                , typename PolicyBase::work_tag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -104,6 +109,7 @@ struct SetWorkTag
                                , WorkTag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -117,6 +123,7 @@ struct SetIndexType
                                , typename PolicyBase::work_tag
                                , IndexType
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -131,6 +138,22 @@ struct SetIterationPattern
                                , typename PolicyBase::work_tag
                                , typename PolicyBase::index_type
                                , IterationPattern
+                               , typename PolicyBase::launch_bounds
+                               >;
+};
+
+
+template 
+struct SetLaunchBounds
+{
+  static_assert( is_void::value
+               , "Kokkos Error: More than one launch_bounds given" );
+  using type = PolicyTraitsBase< typename PolicyBase::execution_space
+                               , typename PolicyBase::schedule_type
+                               , typename PolicyBase::work_tag
+                               , typename PolicyBase::index_type
+                               , typename PolicyBase::iteration_pattern
+                               , LaunchBounds
                                >;
 };
 
@@ -146,8 +169,9 @@ struct AnalyzePolicy : public
     , typename std::conditional< is_index_type::value       , SetIndexType
     , typename std::conditional< std::is_integral::value    , SetIndexType >
     , typename std::conditional< is_iteration_pattern::value, SetIterationPattern
+    , typename std::conditional< is_launch_bounds::value    , SetLaunchBounds
     , SetWorkTag
-    >::type >::type >::type >::type>::type::type
+    >::type >::type >::type >::type >::type>::type::type
   , Traits...
   >
 {};
@@ -178,11 +202,18 @@ struct AnalyzePolicy
                                                      , void // TODO set default iteration pattern
                                                      , typename Base::iteration_pattern
                                                      >::type;
+
+  using launch_bounds = typename std::conditional< is_void< typename Base::launch_bounds >::value
+                                                     , LaunchBounds<>
+                                                     , typename Base::launch_bounds
+                                                     >::type;
+
   using type = PolicyTraitsBase< execution_space
                                , schedule_type
                                , work_tag
                                , index_type
                                , iteration_pattern
+                               , launch_bounds
                                >;
 };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
index 010b15064e..bc0d969699 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -41,10 +41,18 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP )
 #define KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP
 
+#if defined(KOKKOS_ENABLE_CUDA)
+#include
+#endif
+
 namespace Kokkos {
 
 //----------------------------------------------------------------------------
@@ -99,7 +107,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
   int done = 0;
-  unsigned int active = __ballot(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
   unsigned int done_active = 0;
   while (active!=done_active) {
     if(!done) {
@@ -111,7 +119,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
         done = 1;
       }
     }
-    done_active = __ballot(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
   }
   return return_val;
 }
@@ -121,16 +129,27 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
 //----------------------------------------------------------------------------
 // GCC native CAS supports int, long, unsigned int, unsigned long.
 // Intel native CAS support int and long with the same interface as GCC.
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
 inline
 int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
-{ return __sync_val_compare_and_swap(dest,compare,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_val_compare_and_swap(dest,compare,val);
+}
 
 inline
 long atomic_compare_exchange( volatile long * const dest, const long compare, const long val )
-{ return __sync_val_compare_and_swap(dest,compare,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_val_compare_and_swap(dest,compare,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
@@ -159,6 +178,10 @@ T atomic_compare_exchange( volatile T * const dest, const T & compare,
     KOKKOS_INLINE_FUNCTION U() {};
   } tmp ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) );
   return tmp.t ;
 }
@@ -175,6 +198,10 @@ T atomic_compare_exchange( volatile T * const dest, const T & compare,
     KOKKOS_INLINE_FUNCTION U() {};
   } tmp ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) );
   return tmp.t ;
 }
@@ -193,6 +220,10 @@ T atomic_compare_exchange( volatile T * const dest, const T & compare,
     KOKKOS_INLINE_FUNCTION U() {};
   } tmp ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   tmp.i = Impl::cas128( (Impl::cas128_t*) dest , *((Impl::cas128_t*)&compare) , *((Impl::cas128_t*)&val) );
   return tmp.t ;
 }
@@ -209,6 +240,10 @@ T atomic_compare_exchange( volatile T * const dest , const T compare ,
             #endif
              , const T >::type& val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   while( !Impl::lock_address_host_space( (void*) dest ) );
   T return_val = *dest;
   if( return_val == compare ) {
@@ -250,6 +285,7 @@ T atomic_compare_exchange( volatile T * const dest, const T compare, const T val
 
 #endif
 #endif
+#endif // !defined ROCM_ATOMICS
 
 template 
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
index 127de528f5..2a13a4865c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_DECREMENT_HPP )
 #define KOKKOS_ATOMIC_DECREMENT_HPP
@@ -54,6 +58,10 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile char* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
+
   __asm__ __volatile__(
       "lock decb %0"
       : /* no output registers */
@@ -69,6 +77,10 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile short* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
+
   __asm__ __volatile__(
       "lock decw %0"
       : /* no output registers */
@@ -84,6 +96,10 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
+
   __asm__ __volatile__(
       "lock decl %0"
       : /* no output registers */
@@ -99,6 +115,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile long long int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock decq %0"
       : /* no output registers */
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
index a1ff47abce..2f5bfd44e8 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
@@ -41,10 +41,18 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_EXCHANGE_HPP )
 #define KOKKOS_ATOMIC_EXCHANGE_HPP
 
+#if defined(KOKKOS_ENABLE_CUDA)
+#include
+#endif
+
 namespace Kokkos {
 
 //----------------------------------------------------------------------------
@@ -81,6 +89,10 @@ T atomic_exchange(
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
 {
   // int tmp = __ullAtomicExch( (int*) dest , *((int*)&val) );
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   int tmp = atomicExch( ((int*)dest) , *((int*)&val) );
   return *((T*)&tmp);
 }
@@ -93,6 +105,11 @@ T atomic_exchange(
                                     sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
 {
   typedef unsigned long long int type ;
+
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   // type tmp = __ullAtomicExch( (type*) dest , *((type*)&val) );
   type tmp = atomicExch( ((type*)dest) , *((type*)&val) );
   return *((T*)&tmp);
@@ -108,8 +125,12 @@ T atomic_exchange( volatile T * const dest ,
 {
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   int done = 0;
-  unsigned int active = __ballot(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
   unsigned int done_active = 0;
   while (active!=done_active) {
     if(!done) {
@@ -120,7 +141,7 @@ T atomic_exchange( volatile T * const dest ,
         done = 1;
       }
     }
-    done_active = __ballot(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
   }
   return return_val;
 }
@@ -173,6 +194,9 @@ T atomic_exchange( volatile T * const dest ,
                                   , const T & >::type val )
 {
   typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
 
   const type v = *((type*)&val); // Extract to be sure the value doesn't change
 
@@ -201,6 +225,10 @@ T atomic_exchange( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(Impl::cas128_t)
                                   , const T & >::type val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   union U {
     Impl::cas128_t i ;
     T t ;
@@ -260,6 +288,10 @@ void atomic_assign( volatile T * const dest ,
 {
   typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   const type v = *((type*)&val); // Extract to be sure the value doesn't change
 
   type assumed ;
@@ -285,6 +317,10 @@ void atomic_assign( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(Impl::cas128_t)
                                   , const T & >::type val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   union U {
     Impl::cas128_t i ;
     T t ;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
index 860c8e0e43..dfdd133a3c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -41,10 +41,18 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_ADD_HPP )
 #define KOKKOS_ATOMIC_FETCH_ADD_HPP
 
+#if defined(KOKKOS_ENABLE_CUDA)
+#include
+#endif
+
 namespace Kokkos {
 
 //----------------------------------------------------------------------------
@@ -135,7 +143,7 @@ T atomic_fetch_add( volatile T * const dest ,
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
   int done = 0;
-  unsigned int active = __ballot(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
   unsigned int done_active = 0;
   while (active!=done_active) {
     if(!done) {
@@ -147,13 +155,14 @@ T atomic_fetch_add( volatile T * const dest ,
         done = 1;
       }
     }
-    done_active = __ballot(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
   }
   return return_val;
 }
 #endif
 #endif
 //----------------------------------------------------------------------------
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
@@ -161,36 +170,60 @@ T atomic_fetch_add( volatile T * const dest ,
 inline
 int atomic_fetch_add( volatile int * dest , const int val )
 {
-        int original = val;
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) 
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
 
-        __asm__ __volatile__(
-                "lock xadd %1, %0"
-                : "+m" (*dest), "+r" (original)
-                : "m" (*dest), "r" (original)
-                : "memory"
+  int original = val;
+
+  __asm__ __volatile__(
+  	"lock xadd %1, %0"
+        : "+m" (*dest), "+r" (original)
+        : "m" (*dest), "r" (original)
+        : "memory"
         );
 
-        return original;
+  return original;
 }
 #else
 inline
 int atomic_fetch_add( volatile int * const dest , const int val )
-{ return __sync_fetch_and_add(dest, val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest, val);
+}
 #endif
 
 inline
 long int atomic_fetch_add( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_add(dest,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_add( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_add(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_add( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_add(dest,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest,val);
+}
 
 #endif
 
@@ -205,6 +238,10 @@ T atomic_fetch_add( volatile T * const dest ,
     inline U() {};
   } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -228,6 +265,10 @@ T atomic_fetch_add( volatile T * const dest ,
     inline U() {};
   } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -253,6 +294,10 @@ T atomic_fetch_add( volatile T * const dest ,
     inline U() {};
   } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -315,6 +360,7 @@ T atomic_fetch_add( volatile T * const dest , const T val )
 
 #endif
 #endif
+#endif // !defined ROCM_ATOMICS
 //----------------------------------------------------------------------------
 
 // Simpler version of atomic_fetch_add without the fetch
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
index 83f5b2a5aa..6ecb65336c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_AND_HPP )
 #define KOKKOS_ATOMIC_FETCH_AND_HPP
@@ -76,21 +80,41 @@ unsigned long long int atomic_fetch_and( volatile unsigned long long int * const
 
 inline
 int atomic_fetch_and( volatile int * const dest , const int val )
-{ return __sync_fetch_and_and(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 inline
 long int atomic_fetch_and( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_and(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_and( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_and(dest,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_and( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_and(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 #endif
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
index 8c73b4c3ef..ed3b438f89 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_OR_HPP )
 #define KOKKOS_ATOMIC_FETCH_OR_HPP
@@ -76,21 +80,41 @@ unsigned long long int atomic_fetch_or( volatile unsigned long long int * const
 
 inline
 int atomic_fetch_or( volatile int * const dest , const int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 inline
 long int atomic_fetch_or( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_or( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_or( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 #endif
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
index 504731d3a2..fc8955d909 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
@@ -41,10 +41,18 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_SUB_HPP )
 #define KOKKOS_ATOMIC_FETCH_SUB_HPP
 
+#if defined(KOKKOS_ENABLE_CUDA)
+#include
+#endif
+
 namespace Kokkos {
 
 //----------------------------------------------------------------------------
@@ -113,7 +121,7 @@ T atomic_fetch_sub( volatile T * const dest ,
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
   int done = 0;
-  unsigned int active = __ballot(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
   unsigned int done_active = 0;
   while (active!=done_active) {
     if(!done) {
@@ -124,33 +132,54 @@ T atomic_fetch_sub( volatile T * const dest ,
         done = 1;
       }
     }
-    done_active = __ballot(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
   }
   return return_val;
 }
 #endif
 #endif
 //----------------------------------------------------------------------------
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
 inline
 int atomic_fetch_sub( volatile int * const dest , const int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 inline
 long int atomic_fetch_sub( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_sub( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_sub( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 #endif
 
@@ -161,6 +190,10 @@ T atomic_fetch_sub( volatile T * const dest ,
 {
   union { int i ; T t ; } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -178,6 +211,10 @@ T atomic_fetch_sub( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
                                     sizeof(T) == sizeof(long) , const T >::type val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   union { long i ; T t ; } assume , oldval , newval ;
 
   oldval.t = *dest ;
@@ -202,6 +239,10 @@ T atomic_fetch_sub( volatile T * const dest ,
                && ( sizeof(T) != 8 )
              , const T >::type& val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   while( !Impl::lock_address_host_space( (void*) dest ) );
   T return_val = *dest;
   *dest = return_val - val;
@@ -227,6 +268,8 @@ T atomic_fetch_sub( volatile T * const dest , const T val )
 
 #endif
 #endif
+#endif // !defined ROCM_ATOMICS
+
 // Simpler version of atomic_fetch_sub without the fetch
 template 
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
index 65578156d5..3a2a9e1f80 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
@@ -46,6 +46,10 @@
 #define KOKKOS_ATOMIC_GENERIC_HPP
 #include 
 
+#if defined(KOKKOS_ENABLE_CUDA)
+#include
+#endif
+
 // Combination operands to be used in an Compare and Exchange based atomic operation
 namespace Kokkos {
 namespace Impl {
@@ -238,11 +242,11 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
   *dest = Oper::apply(return_val, val);
   Impl::unlock_address_host_space( (void*) dest );
   return return_val;
-#else
+#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
   // This is a way to (hopefully) avoid dead lock in a warp
   T return_val;
   int done = 0;
-  unsigned int active = __ballot(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
   unsigned int done_active = 0;
   while (active!=done_active) {
     if(!done) {
@@ -253,7 +257,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
         done=1;
       }
     }
-    done_active = __ballot(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
   }
   return return_val;
 #endif
@@ -277,11 +281,11 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
   *dest = return_val;
   Impl::unlock_address_host_space( (void*) dest );
   return return_val;
-#else
+#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
   int done = 0;
-  unsigned int active = __ballot(1);
+  unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1);
   unsigned int done_active = 0;
   while (active!=done_active) {
     if(!done) {
@@ -292,7 +296,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
         done=1;
       }
     }
-    done_active = __ballot(done);
+    done_active = KOKKOS_IMPL_CUDA_BALLOT(done);
   }
   return return_val;
 #endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
index 2985fad95e..e7626603fc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_INCREMENT_HPP )
 #define KOKKOS_ATOMIC_INCREMENT_HPP
@@ -52,6 +56,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile char* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incb %0"
       : /* no output registers */
@@ -67,6 +74,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile short* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incw %0"
       : /* no output registers */
@@ -82,6 +92,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incl %0"
       : /* no output registers */
@@ -97,6 +110,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile long long int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incq %0"
       : /* no output registers */
diff --git a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
index df16b3738b..18c61a209c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
@@ -48,6 +48,10 @@
 #include 
 #include 
 
+#if defined( __HCC_ACCELERATOR__ )
+#include 
+#endif
+
 namespace Kokkos {
 namespace Impl {
 
@@ -62,10 +66,14 @@ int bit_first_zero( unsigned i ) noexcept
 
 #if defined( __CUDA_ARCH__ )
   return full != i ? __ffs( ~i ) - 1 : -1 ;
+#elif defined( __HCC_ACCELERATOR__ )
+  return full != i ? (int)hc::__firstbit_u32_u32(~i) : -1 ;
 #elif defined( KOKKOS_COMPILER_INTEL )
   return full != i ? _bit_scan_forward( ~i ) : -1 ;
 #elif defined( KOKKOS_COMPILER_IBM )
   return full != i ? __cnttz4( ~i ) : -1 ;
+#elif defined( KOKKOS_COMPILER_CRAYC )
+  return full != i ? _popcnt( i ^ (i+1) ) - 1 : -1 ;
 #elif defined( KOKKOS_COMPILER_GNU ) || defined( __GNUC__ ) || defined( __GNUG__ )
   return full != i ? __builtin_ffs( ~i ) - 1 : -1 ;
 #else
@@ -82,21 +90,22 @@ int bit_scan_forward( unsigned i )
 {
 #if defined( __CUDA_ARCH__ )
   return __ffs(i) - 1;
+#elif defined( __HCC_ACCELERATOR__ )
+  return  (int)hc::__firstbit_u32_u32(i);
 #elif defined( KOKKOS_COMPILER_INTEL )
   return _bit_scan_forward(i);
 #elif defined( KOKKOS_COMPILER_IBM )
   return __cnttz4(i);
+#elif defined( KOKKOS_COMPILER_CRAYC )
+  return i ? _popcnt(~i & (i-1)) : -1;
 #elif defined( KOKKOS_COMPILER_GNU ) || defined( __GNUC__ ) || defined( __GNUG__ )
   return __builtin_ffs(i) - 1;
 #else
-  unsigned t = 1u;
-  int r = 0;
-  while ( i && ( i & t == 0 ) )
-  {
-    t = t << 1;
-    ++r;
+  int offset = -1;
+  if ( i ) {
+    for ( offset = 0 ; (i & ( 1 << offset ) ) == 0 ; ++offset );
   }
-  return r;
+  return offset;
 #endif
 }
 
@@ -106,21 +115,22 @@ int bit_scan_reverse( unsigned i )
   enum { shift = static_cast( sizeof(unsigned) * CHAR_BIT - 1 ) };
 #if defined( __CUDA_ARCH__ )
   return shift - __clz(i);
+#elif defined( __HCC_ACCELERATOR__ )
+  return  (int)hc::__firstbit_u32_u32(i);
 #elif defined( KOKKOS_COMPILER_INTEL )
   return _bit_scan_reverse(i);
 #elif defined( KOKKOS_COMPILER_IBM )
   return shift - __cntlz4(i);
+#elif defined( KOKKOS_COMPILER_CRAYC )
+  return i ? shift - _leadz32(i) : 0 ;
 #elif defined( __GNUC__ ) || defined( __GNUG__ )
   return shift - __builtin_clz(i);
 #else
-  unsigned t = 1u << shift;
-  int r = 0;
-  while ( i && ( i & t == 0 ) )
-  {
-    t = t >> 1;
-    ++r;
+  int offset = 0;
+  if ( i ) {
+    for ( offset = shift ; (i & ( 1 << offset ) ) == 0 ; --offset );
   }
-  return r;
+  return offset;
 #endif
 }
 
@@ -130,10 +140,14 @@ int bit_count( unsigned i )
 {
 #if defined( __CUDA_ARCH__ )
   return __popc(i);
+#elif defined( __HCC_ACCELERATOR__ )
+  return  (int)hc::__popcount_u32_b32(i);
 #elif defined ( __INTEL_COMPILER )
   return _popcnt32(i);
 #elif defined( KOKKOS_COMPILER_IBM )
   return __popcnt4(i);
+#elif defined( KOKKOS_COMPILER_CRAYC )
+  return _popcnt(i);
 #elif defined( __GNUC__ ) || defined( __GNUG__ )
   return __builtin_popcount(i);
 #else
diff --git a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
index 92111c3c59..c59c59d497 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
@@ -72,6 +72,10 @@ uint64_t clock_tic(void) noexcept
 
   return clock64();
 
+#elif defined(__HCC_ACCELERATOR__)
+    // Get clock register
+    return hc::__clock_u64();
+
 #elif defined( __i386__ ) || defined( __x86_64 )
 
   // Return value of 64-bit hi-res clock register.
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index f0ff6d78ec..2d03cd2f72 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -51,9 +51,12 @@
 
 //----------------------------------------------------------------------------
 
-namespace Kokkos {
-namespace Impl {
 namespace {
+bool g_is_initialized = false;
+bool g_show_warnings = true;
+}
+
+namespace Kokkos { namespace Impl { namespace {
 
 bool is_unsigned_int(const char* str)
 {
@@ -75,29 +78,28 @@ void initialize_internal(const InitArguments& args)
 setenv("MEMKIND_HBW_NODES", "1", 0);
 #endif
 
+  if (args.disable_warnings) {
+    g_show_warnings = false;
+  }
+
   // Protect declarations, to prevent "unused variable" warnings.
 #if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET )
   const int num_threads = args.num_threads;
   const int use_numa = args.num_numa;
 #endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS )
-#if defined( KOKKOS_ENABLE_CUDA )
+#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_ROCM )
   const int use_gpu = args.device_id;
 #endif // defined( KOKKOS_ENABLE_CUDA )
 
 #if defined( KOKKOS_ENABLE_OPENMP )
   if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
-    if(num_threads>0) {
-      if(use_numa>0) {
-        Kokkos::OpenMP::initialize(num_threads,use_numa);
-      }
-      else {
-        Kokkos::OpenMP::initialize(num_threads);
-      }
-    } else {
-      Kokkos::OpenMP::initialize();
+    if(use_numa>0) {
+      Kokkos::OpenMP::initialize(num_threads,use_numa);
+    }
+    else {
+      Kokkos::OpenMP::initialize(num_threads);
     }
-    //std::cout << "Kokkos::initialize() fyi: OpenMP enabled and initialized" << std::endl ;
   }
   else {
     //std::cout << "Kokkos::initialize() fyi: OpenMP enabled but not initialized" << std::endl ;
@@ -130,10 +132,8 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   // struct, you may remove this line of code.
   (void) args;
 
-  if( std::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value ||
-      std::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ) {
-    Kokkos::Serial::initialize();
-  }
+  // Always initialize Serial if it is configure time enabled
+  Kokkos::Serial::initialize();
 #endif
 
 #if defined( KOKKOS_ENABLE_OPENMPTARGET )
@@ -167,9 +167,22 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+  if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value || 0 < use_gpu ) {
+    if (use_gpu > -1) {
+      Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice( use_gpu ) );
+    }
+    else {
+      Kokkos::Experimental::ROCm::initialize();
+    }
+    std::cout << "Kokkos::initialize() fyi: ROCm enabled and initialized" << std::endl ;
+  }
+#endif
+
 #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::initialize();
 #endif
+    g_is_initialized = true;
 }
 
 void finalize_internal( const bool all_spaces = false )
@@ -186,6 +199,13 @@ void finalize_internal( const bool all_spaces = false )
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+  if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
+    if(Kokkos::Experimental::ROCm::is_initialized())
+      Kokkos::Experimental::ROCm::finalize();
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_OPENMPTARGET )
   if( std::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
     if(Kokkos::Experimental::OpenMPTarget::is_initialized())
@@ -212,13 +232,12 @@ void finalize_internal( const bool all_spaces = false )
 #endif
 
 #if defined( KOKKOS_ENABLE_SERIAL )
-  if( std::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value ||
-      std::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ||
-      all_spaces ) {
-    if(Kokkos::Serial::is_initialized())
-      Kokkos::Serial::finalize();
-  }
+  if(Kokkos::Serial::is_initialized())
+    Kokkos::Serial::finalize();
 #endif
+
+  g_is_initialized = false;
+  g_show_warnings = true;
 }
 
 void fence_internal()
@@ -230,6 +249,12 @@ void fence_internal()
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+  if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value ) {
+    Kokkos::Experimental::ROCm::fence();
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_OPENMP )
   if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
@@ -286,9 +311,7 @@ bool check_int_arg(char const* arg, char const* expected, int* value) {
   return true;
 }
 
-} // namespace
-} // namespace Impl
-} // namespace Kokkos
+}}} // namespace Kokkos::Impl::{unnamed}
 
 //----------------------------------------------------------------------------
 
@@ -299,6 +322,7 @@ void initialize(int& narg, char* arg[])
     int num_threads = -1;
     int numa = -1;
     int device = -1;
+    bool disable_warnings = false;
 
     int kokkos_threads_found = 0;
     int kokkos_numa_found = 0;
@@ -353,6 +377,7 @@ void initialize(int& narg, char* arg[])
         }
         if((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || !kokkos_ndevices_found)
           ndevices = atoi(num1_only);
+        delete [] num1_only;
 
         if( num2 != NULL ) {
           if(( !Impl::is_unsigned_int(num2+1) ) || (strlen(num2)==1) )
@@ -395,6 +420,12 @@ void initialize(int& narg, char* arg[])
         } else {
           iarg++;
         }
+      } else if ( strcmp(arg[iarg],"--kokkos-disable-warnings") == 0) {
+        disable_warnings = true;
+        for(int k=iarg;k(Impl::is_array< typename FunctorType::value_type >::value) };
+
   // If not an array then what is the sizeof(value_type)
-  enum { StaticValueSize = Impl::is_array< typename FunctorType::value_type >::value ? 0 : sizeof(value_type) };
+  enum { StaticValueSize = IsArray ? 0 : sizeof(value_type) };
 
   typedef value_type                 * pointer_type ;
 
   // The reference_type for an array is 'value_type *'
   // The reference_type for a single value is 'value_type &'
 
-  typedef typename Impl::if_c< ! StaticValueSize , value_type *
-                                                 , value_type & >::type  reference_type ;
+  typedef typename Impl::if_c< IsArray , value_type *
+                                       , value_type & >::type  reference_type ;
 
   // Number of values if single value
   template< class F >
   KOKKOS_FORCEINLINE_FUNCTION static
-  typename Impl::enable_if< std::is_same::value && StaticValueSize , unsigned >::type
+  typename Impl::enable_if< std::is_same::value && ! IsArray , unsigned >::type
     value_count( const F & ) { return 1 ; }
 
   // Number of values if an array, protect via templating because 'f.value_count'
   // will only exist when the functor declares the value_type to be an array.
   template< class F >
   KOKKOS_FORCEINLINE_FUNCTION static
-  typename Impl::enable_if< std::is_same::value && ! StaticValueSize , unsigned >::type
+  typename Impl::enable_if< std::is_same::value && IsArray , unsigned >::type
     value_count( const F & f ) { return f.value_count ; }
 
   // Total size of the value
@@ -473,7 +476,7 @@ template< class FunctorType , class ArgTag , class T , class Enable >
 struct FunctorValueInit< FunctorType , ArgTag , T & , Enable >
 {
   KOKKOS_FORCEINLINE_FUNCTION static
-  T & init( const FunctorType & f , void * p )
+  T & init( const FunctorType & , void * p )
     { return *( new(p) T() ); };
 };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
index 8cb7430035..cd0553218d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
@@ -70,62 +70,6 @@
 #ifdef KOKKOS_ENABLE_HBWSPACE
 #define MEMKIND_TYPE MEMKIND_HBW //hbw_get_kind(HBW_PAGESIZE_4KB)
 
-namespace Kokkos {
-namespace Experimental {
-namespace {
-
-static const int QUERY_SPACE_IN_PARALLEL_MAX = 16 ;
-
-typedef int (* QuerySpaceInParallelPtr )();
-
-QuerySpaceInParallelPtr s_in_parallel_query[ QUERY_SPACE_IN_PARALLEL_MAX ] ;
-int s_in_parallel_query_count = 0 ;
-
-} // namespace 
-
-void HBWSpace::register_in_parallel( int (*device_in_parallel)() )
-{
-  if ( 0 == device_in_parallel ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::HBWSpace::register_in_parallel ERROR : given NULL" ) );
-  }
-
-  int i = -1 ;
-
-  if ( ! (device_in_parallel)() ) {
-    for ( i = 0 ; i < s_in_parallel_query_count && ! (*(s_in_parallel_query[i]))() ; ++i );
-  }
-
-  if ( i < s_in_parallel_query_count ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::HBWSpace::register_in_parallel_query ERROR : called in_parallel" ) );
-
-  }
-
-  if ( QUERY_SPACE_IN_PARALLEL_MAX <= i ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::HBWSpace::register_in_parallel_query ERROR : exceeded maximum" ) );
-
-  }
-
-  for ( i = 0 ; i < s_in_parallel_query_count && s_in_parallel_query[i] != device_in_parallel ; ++i );
-
-  if ( i == s_in_parallel_query_count ) {
-    s_in_parallel_query[s_in_parallel_query_count++] = device_in_parallel ;
-  }
-}
-
-int HBWSpace::in_parallel()
-{
-  const int n = s_in_parallel_query_count ;
-
-  int i = 0 ;
-
-  while ( i < n && ! (*(s_in_parallel_query[i]))() ) { ++i ; }
-
-  return i < n ;
-}
-
-} // namespace Experiemtal
-} // namespace Kokkos
-
 /*--------------------------------------------------------------------------*/
 
 namespace Kokkos {
@@ -222,10 +166,6 @@ void HBWSpace::deallocate( void * const arg_alloc_ptr , const size_t arg_alloc_s
   }
 }
 
-constexpr const char* HBWSpace::name() {
-  return m_name;
-}
-
 } // namespace Experimental
 } // namespace Kokkos
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp
new file mode 100644
index 0000000000..e382acae32
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.cpp
@@ -0,0 +1,204 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+#include 
+#include 
+
+namespace Kokkos { namespace Impl {
+
+namespace {
+
+enum : int { HEADER_SIZE = HostBarrier::HEADER / sizeof(uint64_t) };
+
+inline constexpr int length64( const int nthreads ) noexcept
+{
+  return (nthreads-1 + sizeof(uint64_t)-1) / sizeof(uint64_t);
+}
+
+} // namespace
+
+void rendezvous_initialize( volatile void * buffer
+                          , const int size
+                          , const int rank
+                          ) noexcept
+{
+  Kokkos::store_fence();
+
+  // ensure that the buffer has been zero'd out
+  constexpr uint8_t  zero8  = static_cast(0);
+  constexpr uint64_t zero64 = static_cast(0);
+
+  volatile uint64_t * header = reinterpret_cast(buffer);
+
+  if (rank > 0) {
+    volatile uint8_t * bytes = reinterpret_cast(buffer) + RENDEZVOUS_HEADER;
+
+    bytes[rank-1] = zero8;
+
+    // last thread is responsible for zeroing out the final bytes of the last uint64_t
+    if (rank == size-1) {
+      const int tmp  = (size-1) % sizeof(uint64_t);
+      const int rem = tmp ? sizeof(uint64_t) - tmp : 0;
+      for (int i=0; i(buffer) + HEADER_SIZE;
+
+    // wait for other threads to finish initializing
+    for (int i=0; i(step + 1u)
+         ? step + 1u
+         : step + 2u
+         ;
+
+  // if size == 1, it is incorrect for rank 0 to check the tail value of the buffer
+  // this optimization prevents a potential read of uninitialized memory
+  if ( size == 1 ) { return true; }
+
+  const uint8_t byte_value  = static_cast(step);
+
+  // byte that is set in the spin_value rotates every time
+  // this prevents threads from overtaking the master thread
+  const uint64_t spin_value = static_cast(byte_value) << (byte_value&7);
+
+  if ( rank > 0 ) {
+    volatile uint64_t * header = reinterpret_cast(buffer);
+    volatile uint8_t *  bytes  = reinterpret_cast(buffer) + RENDEZVOUS_HEADER;
+
+    bytes[ rank-1 ] = byte_value;
+
+    if ( active_wait ) {
+      spinwait_until_equal( *header, spin_value );
+    }
+    else {
+      yield_until_equal( *header, spin_value );
+    }
+  }
+  else { // rank 0
+    volatile uint64_t * buff = reinterpret_cast(buffer) + HEADER_SIZE;
+    const int n = length64(size);
+
+    uint64_t comp = byte_value;
+    comp = comp | (comp << 8);
+    comp = comp | (comp << 16);
+    comp = comp | (comp << 32);
+
+    const int rem  = (size-1) % sizeof(uint64_t);
+
+    union {
+      volatile uint64_t value;
+      volatile uint8_t  array[sizeof(uint64_t)];
+    } tmp{};
+
+    for (int i=0; i(step);
+  const uint64_t      spin_value = static_cast(byte_value) << (byte_value&7);
+  volatile uint64_t * header     = reinterpret_cast(buffer);
+
+  // Force all outstanding stores from this thread to retire before releasing
+  // the other threads.  This forces correctness on systems with out-of-order
+  // memory (Power and ARM)
+  Kokkos::store_fence();
+
+  *header = spin_value;
+
+  Kokkos::memory_fence();
+}
+
+}} // namespace Kokkos::Impl
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp
new file mode 100644
index 0000000000..733b69e79f
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_HostBarrier.hpp
@@ -0,0 +1,146 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HOST_BARRIER_HPP
+#define KOKKOS_HOST_BARRIER_HPP
+
+#include 
+#include 
+
+namespace Kokkos { namespace Impl {
+
+//------------------------------------------------------------------------------
+//------------------------------------------------------------------------------
+
+enum : int { RENDEZVOUS_ALIGNMENT = 128
+           , RENDEZVOUS_HEADER    = RENDEZVOUS_ALIGNMENT
+           };
+
+inline constexpr int rendezvous_buffer_size( const int nthreads ) noexcept
+{
+  return RENDEZVOUS_HEADER + ((nthreads-1 + RENDEZVOUS_ALIGNMENT-1) / RENDEZVOUS_ALIGNMENT) * RENDEZVOUS_ALIGNMENT;
+}
+
+void rendezvous_initialize( volatile void * buffer
+                          , const int       size
+                          , const int       rank
+                          ) noexcept;
+
+
+bool rendezvous( volatile void * buffer
+               , uint64_t &      step
+               , const int       size
+               , const int       rank
+               , bool            active_wait = true
+               ) noexcept;
+
+void rendezvous_release( volatile void * buffer
+                       , const uint64_t  step
+                       ) noexcept;
+
+
+//------------------------------------------------------------------------------
+//------------------------------------------------------------------------------
+
+
+class HostBarrier
+{
+public:
+
+  enum : int { ALIGNMENT = RENDEZVOUS_ALIGNMENT };
+  enum : int { HEADER    = ALIGNMENT};
+
+  enum Policy : int { ACTIVE, PASSIVE };
+
+  inline static constexpr int buffer_size( const int nthreads ) noexcept
+  {
+    return rendezvous_buffer_size(nthreads);
+  }
+
+  HostBarrier( volatile void * arg_buffer
+             , int             arg_size
+             , int             arg_rank
+             , Policy          arg_policy
+             ) noexcept
+    : m_buffer{arg_buffer}
+    , m_size{arg_size}
+    , m_rank{arg_rank}
+    , m_policy{arg_policy}
+    , m_step{0}
+  {
+    rendezvous_initialize( m_buffer, m_size, m_rank );
+  }
+
+  bool rendezvous() const noexcept
+  {
+    return Kokkos::Impl::rendezvous( m_buffer
+                                   , m_step
+                                   , m_size
+                                   , m_rank
+                                   , m_policy == ACTIVE
+                                   );
+  }
+
+  void rendezvous_release() const noexcept
+  {
+    Kokkos::Impl::rendezvous_release( m_buffer, m_step );
+  }
+
+private:
+  volatile void *   m_buffer ;
+  const int         m_size   ;
+  const int         m_rank   ;
+  const Policy      m_policy ;
+  mutable uint64_t  m_step   ;
+
+private:
+  HostBarrier( const HostBarrier &  )             = delete;
+  HostBarrier(       HostBarrier && )             = delete;
+  HostBarrier & operator=( const HostBarrier &  ) = delete;
+  HostBarrier & operator=(       HostBarrier && ) = delete;
+};
+
+}} // namespace Kokkos::Impl
+
+#endif // KOKKOS_HOST_BARRIER_HPP
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
index 2a5c34c375..4cec5ebad9 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
@@ -106,62 +106,6 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-namespace Kokkos {
-namespace {
-
-static const int QUERY_SPACE_IN_PARALLEL_MAX = 16 ;
-
-typedef int (* QuerySpaceInParallelPtr )();
-
-QuerySpaceInParallelPtr s_in_parallel_query[ QUERY_SPACE_IN_PARALLEL_MAX ] ;
-int s_in_parallel_query_count = 0 ;
-
-} // namespace 
-
-void HostSpace::register_in_parallel( int (*device_in_parallel)() )
-{
-  if ( 0 == device_in_parallel ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel ERROR : given NULL" ) );
-  }
-
-  int i = -1 ;
-
-  if ( ! (device_in_parallel)() ) {
-    for ( i = 0 ; i < s_in_parallel_query_count && ! (*(s_in_parallel_query[i]))() ; ++i );
-  }
-
-  if ( i < s_in_parallel_query_count ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : called in_parallel" ) );
-
-  }
-
-  if ( QUERY_SPACE_IN_PARALLEL_MAX <= i ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : exceeded maximum" ) );
-
-  }
-
-  for ( i = 0 ; i < s_in_parallel_query_count && s_in_parallel_query[i] != device_in_parallel ; ++i );
-
-  if ( i == s_in_parallel_query_count ) {
-    s_in_parallel_query[s_in_parallel_query_count++] = device_in_parallel ;
-  }
-}
-
-int HostSpace::in_parallel()
-{
-  const int n = s_in_parallel_query_count ;
-
-  int i = 0 ;
-
-  while ( i < n && ! (*(s_in_parallel_query[i]))() ) { ++i ; }
-
-  return i < n ;
-}
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
 namespace Kokkos {
 
 /* Default allocation mechanism */
@@ -310,7 +254,12 @@ void * HostSpace::allocate( const size_t arg_alloc_size ) const
 }
 
 
-void HostSpace::deallocate( void * const arg_alloc_ptr , const size_t arg_alloc_size ) const
+void HostSpace::deallocate( void * const arg_alloc_ptr
+    , const size_t
+#if defined( KOKKOS_IMPL_POSIX_MMAP_FLAGS )
+    arg_alloc_size
+#endif
+    ) const
 {
   if ( arg_alloc_ptr ) {
 
@@ -340,9 +289,6 @@ void HostSpace::deallocate( void * const arg_alloc_ptr , const size_t arg_alloc_
   }
 }
 
-constexpr const char* HostSpace::name() {
-  return m_name;
-}
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -468,7 +414,7 @@ SharedAllocationRecord< Kokkos::HostSpace , void >::get_record( void * alloc_ptr
 
 // Iterate records to print orphaned memory ...
 void SharedAllocationRecord< Kokkos::HostSpace , void >::
-print_records( std::ostream & s , const Kokkos::HostSpace & space , bool detail )
+print_records( std::ostream & s , const Kokkos::HostSpace & , bool detail )
 {
   SharedAllocationRecord< void , void >::print_host_accessible_records( s , "HostSpace" , & s_root_record , detail );
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
index ac200209c7..c2c6e45ef8 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
@@ -45,7 +45,7 @@
 #include 
 #include 
 #include 
-#include 
+#include 
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -58,9 +58,11 @@ void HostThreadTeamData::organize_pool
 {
   bool ok = true ;
 
+  memory_fence();
+
   // Verify not already a member of a pool:
   for ( int rank = 0 ; rank < size && ok ; ++rank ) {
-    ok = ( 0 != members[rank] ) && ( 0 == members[rank]->m_pool_scratch );
+    ok = ( nullptr != members[rank] ) && ( 0 == members[rank]->m_pool_scratch );
   }
 
   if ( ok ) {
@@ -89,7 +91,6 @@ void HostThreadTeamData::organize_pool
         mem->m_team_alloc   = 1 ;
         mem->m_league_rank  = rank ;
         mem->m_league_size  = size ;
-        mem->m_pool_rendezvous_step = 0 ;
         mem->m_team_rendezvous_step = 0 ;
         pool[ rank ] = mem ;
       }
@@ -116,7 +117,6 @@ void HostThreadTeamData::disband_pool()
    m_team_alloc   = 1 ;
    m_league_rank  = 0 ;
    m_league_size  = 1 ;
-   m_pool_rendezvous_step = 0 ;
    m_team_rendezvous_step = 0 ;
 }
 
@@ -206,147 +206,6 @@ void HostThreadTeamData::disband_team()
   m_team_rendezvous_step = 0 ;
 }
 
-//----------------------------------------------------------------------------
-/* pattern for rendezvous
- *
- *  if ( rendezvous() ) {
- *     ... all other threads are still in team_rendezvous() ...
- *     rendezvous_release();
- *     ... all other threads are released from team_rendezvous() ...
- *  }
- */
-
-int HostThreadTeamData::rendezvous( int64_t * const buffer
-                                  , int & rendezvous_step
-                                  , int const size
-                                  , int const rank ) noexcept
-{
-  enum : int { shift_byte = 3 };
-  enum : int { size_byte  = ( 01 << shift_byte ) }; // == 8
-  enum : int { mask_byte  = size_byte - 1 };
-
-  enum : int { shift_mem_cycle = 2 };
-  enum : int { size_mem_cycle  = ( 01 << shift_mem_cycle ) }; // == 4
-  enum : int { mask_mem_cycle  = size_mem_cycle - 1 };
-
-  // Cycle step values: 1 <= step <= size_val_cycle
-  // An odd multiple of memory cycle so that when a memory location
-  // is reused it has a different value.
-  // Must be representable within a single byte: size_val_cycle < 16
-
-  enum : int { size_val_cycle = 3 * size_mem_cycle };
-
-  // Requires:
-  //   Called by rank = [ 0 .. size )
-  //   buffer aligned to int64_t[4]
-
-  // A sequence of rendezvous uses four cycled locations in memory
-  // and non-equal cycled synchronization values to
-  // 1) prevent rendezvous from overtaking one another and
-  // 2) give each spin wait location an int64_t[4] span
-  //    so that it has its own cache line.
-
-  const int step = ( rendezvous_step % size_val_cycle ) + 1 ;
-
-  rendezvous_step = step ;
-
-  // The leading int64_t[4] span is for thread 0 to write
-  // and all other threads to read spin-wait.
-  // sync_offset is the index into this array for this step.
-
-  const int sync_offset = ( step & mask_mem_cycle ) + size_mem_cycle ;
-
-  union {
-    int64_t full ;
-    int8_t  byte[8] ;
-  } value ;
-
-  if ( rank ) {
-
-    const int group_begin = rank << shift_byte ; // == rank * size_byte
-
-    if ( group_begin < size ) {
-
-      //  This thread waits for threads
-      //   [ group_begin .. group_begin + 8 )
-      //   [ rank*8      .. rank*8 + 8      )
-      // to write to their designated bytes.
-
-      const int end = group_begin + size_byte < size
-                    ? size_byte : size - group_begin ;
-
-      value.full = 0 ;
-      for ( int i = 0 ; i < end ; ++i ) value.byte[i] = int8_t( step );
-
-      store_fence(); // This should not be needed but fixes #742
-
-      spinwait_until_equal( buffer[ (rank << shift_mem_cycle) + sync_offset ]
-                          , value.full );
-    }
-
-    {
-      // This thread sets its designated byte.
-      //   ( rank % size_byte ) +
-      //   ( ( rank / size_byte ) * size_byte * size_mem_cycle ) +
-      //   ( sync_offset * size_byte )
-      const int offset = ( rank & mask_byte )
-                       + ( ( rank & ~mask_byte ) << shift_mem_cycle )
-                       + ( sync_offset << shift_byte );
-
-      // All of this thread's previous memory stores must be complete before
-      // this thread stores the step value at this thread's designated byte
-      // in the shared synchronization array.
-
-      Kokkos::memory_fence();
-
-      ((volatile int8_t*) buffer)[ offset ] = int8_t( step );
-
-      // Memory fence to push the previous store out
-      Kokkos::memory_fence();
-    }
-
-    // Wait for thread 0 to release all other threads
-
-    spinwait_until_equal( buffer[ step & mask_mem_cycle ] , int64_t(step) );
-
-  }
-  else {
-    // Thread 0 waits for threads [1..7]
-    // to write to their designated bytes.
-
-    const int end = size_byte < size ? 8 : size ;
-
-    value.full = 0 ;
-    for ( int i = 1 ; i < end ; ++i ) value.byte[i] = int8_t( step );
-
-    spinwait_until_equal( buffer[ sync_offset ], value.full );
-  }
-
-  return rank ? 0 : 1 ;
-}
-
-void HostThreadTeamData::
-  rendezvous_release( int64_t * const buffer
-                    , int const rendezvous_step ) noexcept
-{
-  enum : int { shift_mem_cycle = 2 };
-  enum : int { size_mem_cycle  = ( 01 << shift_mem_cycle ) }; // == 4
-  enum : int { mask_mem_cycle  = size_mem_cycle - 1 };
-
-  // Requires:
-  //   Called after team_rendezvous
-  //   Called only by true == team_rendezvous(root)
-
-  // Memory fence to be sure all previous writes are complete:
-  Kokkos::memory_fence();
-
-  ((volatile int64_t*) buffer)[ rendezvous_step & mask_mem_cycle ] =
-     int64_t( rendezvous_step );
-
-  // Memory fence to push the store out
-  Kokkos::memory_fence();
-}
-
 //----------------------------------------------------------------------------
 
 int HostThreadTeamData::get_work_stealing() noexcept
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
index c050a16eae..dc3b89c7c7 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
@@ -50,6 +50,7 @@
 #include 
 #include 
 #include 
+#include 
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -67,14 +68,12 @@ public:
 
   // Assume upper bounds on number of threads:
   //   pool size       <= 1024 threads
-  //   pool rendezvous <= ( 1024 / 8 ) * 4 + 4 = 2052
   //   team size       <= 64 threads
-  //   team rendezvous <= ( 64 / 8 ) * 4 + 4 = 36
 
   enum : int { max_pool_members  = 1024 };
   enum : int { max_team_members  = 64 };
-  enum : int { max_pool_rendezvous  = ( max_pool_members / 8 ) * 4 + 4 };
-  enum : int { max_team_rendezvous  = ( max_team_members / 8 ) * 4 + 4 };
+  enum : int { max_pool_rendezvous = rendezvous_buffer_size( max_pool_members ) };
+  enum : int { max_team_rendezvous = rendezvous_buffer_size( max_team_members ) };
 
 private:
 
@@ -114,33 +113,12 @@ private:
   int         m_league_size ;
   int         m_work_chunk ;
   int         m_steal_rank ; // work stealing rank
-  int mutable m_pool_rendezvous_step ;
-  int mutable m_team_rendezvous_step ;
+  uint64_t mutable m_pool_rendezvous_step ;
+  uint64_t mutable m_team_rendezvous_step ;
 
   HostThreadTeamData * team_member( int r ) const noexcept
     { return ((HostThreadTeamData**)(m_pool_scratch+m_pool_members))[m_team_base+r]; }
 
-  // Rendezvous pattern:
-  //   if ( rendezvous(root) ) {
-  //     ... only root thread here while all others wait ...
-  //     rendezvous_release();
-  //   }
-  //   else {
-  //     ... all other threads release here ...
-  //   }
-  //
-  // Requires: buffer[ ( max_threads / 8 ) * 4 + 4 ]; 0 == max_threads % 8
-  //
-  static
-  int rendezvous( int64_t * const buffer
-                , int & rendezvous_step
-                , int const size
-                , int const rank ) noexcept ;
-
-  static
-  void rendezvous_release( int64_t * const buffer
-                         , int const rendezvous_step ) noexcept ;
-
 public:
 
   inline
@@ -150,7 +128,8 @@ public:
              rendezvous( m_team_scratch + m_team_rendezvous
                        , m_team_rendezvous_step
                        , m_team_size
-                       , ( m_team_rank + m_team_size - root ) % m_team_size );
+                       , ( m_team_rank + m_team_size - root ) % m_team_size
+                       );
     }
 
   inline
@@ -175,19 +154,30 @@ public:
   inline
   int pool_rendezvous() const noexcept
     {
+      static constexpr bool active_wait =
+        #if defined( KOKKOS_COMPILER_IBM )
+            // If running on IBM POWER architecture the global
+            // level rendzvous should immediately yield when
+            // waiting for other threads in the pool to arrive.
+          false
+        #else
+          true
+        #endif
+          ;
       return 1 == m_pool_size ? 1 :
              rendezvous( m_pool_scratch + m_pool_rendezvous
                        , m_pool_rendezvous_step
                        , m_pool_size
-                       , m_pool_rank );
+                       , m_pool_rank
+                       , active_wait
+                       );
     }
 
   inline
   void pool_rendezvous_release() const noexcept
     {
       if ( 1 < m_pool_size ) {
-        rendezvous_release( m_pool_scratch + m_pool_rendezvous
-                          , m_pool_rendezvous_step );
+        rendezvous_release( m_pool_scratch + m_pool_rendezvous, m_pool_rendezvous_step );
       }
     }
 
@@ -406,7 +396,7 @@ fflush(stdout);
       // Steal from next team, round robin
       // The next team is offset by m_team_alloc if it fits in the pool.
 
-      m_steal_rank = m_team_base + m_team_alloc + m_team_size <= m_pool_size ? 
+      m_steal_rank = m_team_base + m_team_alloc + m_team_size <= m_pool_size ?
                      m_team_base + m_team_alloc : 0 ;
     }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp
new file mode 100644
index 0000000000..d7fe74a6d8
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp
@@ -0,0 +1,125 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/* Verify size constraints:
+ *   min_block_alloc_size <= max_block_alloc_size
+ *   max_block_alloc_size <= min_superblock_size 
+ *   min_superblock_size  <= max_superblock_size
+ *   min_superblock_size  <= min_total_alloc_size
+ *   min_superblock_size  <= min_block_alloc_size * 
+ *                           max_block_per_superblock
+ */
+void memory_pool_bounds_verification
+  ( size_t min_block_alloc_size
+  , size_t max_block_alloc_size
+  , size_t min_superblock_size
+  , size_t max_superblock_size
+  , size_t max_block_per_superblock
+  , size_t min_total_alloc_size
+  )
+{
+  const size_t max_superblock =
+    min_block_alloc_size * max_block_per_superblock ;
+
+  if ( ( size_t(max_superblock_size) < min_superblock_size ) ||
+       ( min_total_alloc_size < min_superblock_size ) ||
+       ( max_superblock       < min_superblock_size ) ||
+       ( min_superblock_size  < max_block_alloc_size ) ||
+       ( max_block_alloc_size < min_block_alloc_size ) ) {
+
+    std::ostringstream msg ;
+
+    msg << "Kokkos::MemoryPool size constraint violation" ;
+
+    if ( size_t(max_superblock_size) < min_superblock_size ) {
+      msg << " : max_superblock_size("
+          << max_superblock_size
+          << ") < min_superblock_size("
+          << min_superblock_size << ")" ;
+    }
+
+    if ( min_total_alloc_size < min_superblock_size ) {
+      msg << " : min_total_alloc_size("
+          << min_total_alloc_size
+          << ") < min_superblock_size("
+          << min_superblock_size << ")" ;
+    }
+
+    if ( max_superblock < min_superblock_size ) {
+      msg << " : max_superblock("
+          << max_superblock
+          << ") < min_superblock_size("
+          << min_superblock_size << ")" ;
+    }
+
+    if ( min_superblock_size < max_block_alloc_size ) {
+      msg << " : min_superblock_size("
+          << min_superblock_size
+          << ") < max_block_alloc_size("
+          << max_block_alloc_size << ")" ;
+    }
+
+    if ( max_block_alloc_size < min_block_alloc_size ) {
+      msg << " : max_block_alloc_size("
+          << max_block_alloc_size
+          << ") < min_block_alloc_size("
+          << min_block_alloc_size << ")" ;
+    }
+
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+}
+
+}
+}
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
index 7a887a9e29..abd9fe6724 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
@@ -44,6 +44,11 @@
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_MEMORY_FENCE_HPP )
 #define KOKKOS_MEMORY_FENCE_HPP
+
+#if !defined(_OPENMP)
+#include 
+#endif
+
 namespace Kokkos {
 
 //----------------------------------------------------------------------------
@@ -51,23 +56,12 @@ namespace Kokkos {
 KOKKOS_FORCEINLINE_FUNCTION
 void memory_fence()
 {
-#if defined( __CUDA_ARCH__ )
+#if   defined( __CUDA_ARCH__ )
   __threadfence();
-#elif defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 )
-  asm volatile (
-	  "mfence" ::: "memory"
-  );
-#elif defined( KOKKOS_ENABLE_GNU_ATOMICS ) || \
-      ( defined( KOKKOS_COMPILER_NVCC ) && defined( KOKKOS_ENABLE_INTEL_ATOMICS ) )
-  __sync_synchronize();
-#elif defined( KOKKOS_ENABLE_INTEL_ATOMICS )
-  _mm_mfence();
-#elif defined( KOKKOS_ENABLE_OPENMP_ATOMICS )
+#elif defined( _OPENMP )
   #pragma omp flush
-#elif defined( KOKKOS_ENABLE_WINDOWS_ATOMICS )
-  MemoryBarrier();
 #else
- #error "Error: memory_fence() not defined"
+  std::atomic_thread_fence( std::memory_order_seq_cst );
 #endif
 }
 
@@ -79,12 +73,12 @@ void memory_fence()
 KOKKOS_FORCEINLINE_FUNCTION
 void store_fence()
 {
-#if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 )
-  asm volatile (
-	  "sfence" ::: "memory"
-  );
+#if defined( __CUDA_ARCH__ )
+  __threadfence();
+#elif defined( _OPENMP )
+  #pragma omp flush
 #else
-  memory_fence();
+  std::atomic_thread_fence( std::memory_order_seq_cst );
 #endif
 }
 
@@ -96,12 +90,12 @@ void store_fence()
 KOKKOS_FORCEINLINE_FUNCTION
 void load_fence()
 {
-#if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 )
-  asm volatile (
-	  "lfence" ::: "memory"
-  );
+#if defined( __CUDA_ARCH__ )
+  __threadfence();
+#elif defined( _OPENMP )
+  #pragma omp flush
 #else
-  memory_fence();
+  std::atomic_thread_fence( std::memory_order_seq_cst );
 #endif
 }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
index 15ce6964a0..a408199088 100644
--- a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
@@ -140,12 +140,6 @@
 #endif
 #endif
 
-#ifdef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-#ifndef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
-#define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-#endif
-#endif
-
 #ifdef KOKKOS_HAVE_CXX1Z
 #ifndef KOKKOS_ENABLE_CXX1Z
 #define KOKKOS_ENABLE_CXX1Z KOKKOS_HAVE_CXX1Z
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
index 98482cfab6..a90bd507d5 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
@@ -50,51 +50,77 @@
 namespace Kokkos {
 namespace Profiling {
 
+static initFunction initProfileLibrary = nullptr;
+static finalizeFunction finalizeProfileLibrary = nullptr;
+
+static beginFunction beginForCallee = nullptr;
+static beginFunction beginScanCallee = nullptr;
+static beginFunction beginReduceCallee = nullptr;
+static endFunction endForCallee = nullptr;
+static endFunction endScanCallee = nullptr;
+static endFunction endReduceCallee = nullptr;
+
+static pushFunction pushRegionCallee = nullptr;
+static popFunction popRegionCallee = nullptr;
+
+static allocateDataFunction allocateDataCallee = nullptr;
+static deallocateDataFunction deallocateDataCallee = nullptr;
+
+static beginDeepCopyFunction beginDeepCopyCallee = nullptr;
+static endDeepCopyFunction endDeepCopyCallee = nullptr;
+
+static createProfileSectionFunction createSectionCallee = nullptr;
+static startProfileSectionFunction startSectionCallee = nullptr;
+static stopProfileSectionFunction stopSectionCallee = nullptr;
+static destroyProfileSectionFunction destroySectionCallee = nullptr;
+
+static profileEventFunction profileEventCallee = nullptr;
+
 SpaceHandle::SpaceHandle(const char* space_name) {
   strncpy(name,space_name,64);
 }
 
 bool profileLibraryLoaded() {
-  return (NULL != initProfileLibrary);
+  return (nullptr != initProfileLibrary);
 }
 
 void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-  if(NULL != beginForCallee) {
+  if(nullptr != beginForCallee) {
     Kokkos::fence();
     (*beginForCallee)(kernelPrefix.c_str(), devID, kernelID);
   }
 }
 
 void endParallelFor(const uint64_t kernelID) {
-  if(NULL != endForCallee) {
+  if(nullptr != endForCallee) {
     Kokkos::fence();
     (*endForCallee)(kernelID);
   }
 }
 
 void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-  if(NULL != beginScanCallee) {
+  if(nullptr != beginScanCallee) {
     Kokkos::fence();
     (*beginScanCallee)(kernelPrefix.c_str(), devID, kernelID);
   }
 }
 
 void endParallelScan(const uint64_t kernelID) {
-  if(NULL != endScanCallee) {
+  if(nullptr != endScanCallee) {
     Kokkos::fence();
     (*endScanCallee)(kernelID);
   }
 }
 
 void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-  if(NULL != beginReduceCallee) {
+  if(nullptr != beginReduceCallee) {
     Kokkos::fence();
     (*beginReduceCallee)(kernelPrefix.c_str(), devID, kernelID);
   }
 }
 
 void endParallelReduce(const uint64_t kernelID) {
-  if(NULL != endReduceCallee) {
+  if(nullptr != endReduceCallee) {
     Kokkos::fence();
     (*endReduceCallee)(kernelID);
   }
@@ -102,31 +128,78 @@ void endParallelReduce(const uint64_t kernelID) {
 
 
 void pushRegion(const std::string& kName) {
-  if( NULL != pushRegionCallee ) {
+  if( nullptr != pushRegionCallee ) {
     Kokkos::fence();
     (*pushRegionCallee)(kName.c_str());
   }
 }
 
 void popRegion() {
-  if( NULL != popRegionCallee ) {
+  if( nullptr != popRegionCallee ) {
     Kokkos::fence();
     (*popRegionCallee)();
   }
 }
 
 void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
-  if(NULL != allocateDataCallee) {
+  if(nullptr != allocateDataCallee) {
     (*allocateDataCallee)(space,label.c_str(),ptr,size);
   }
 }
 
 void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
-  if(NULL != allocateDataCallee) {
+  if(nullptr != deallocateDataCallee) {
     (*deallocateDataCallee)(space,label.c_str(),ptr,size);
   }
 }
 
+void beginDeepCopy(const SpaceHandle dst_space, const std::string dst_label, const void* dst_ptr,
+    const SpaceHandle src_space, const std::string src_label, const void* src_ptr,
+    const uint64_t size) {
+  if(nullptr != beginDeepCopyCallee) {
+    (*beginDeepCopyCallee)(dst_space, dst_label.c_str(), dst_ptr,
+                      src_space, src_label.c_str(), src_ptr,
+                      size);
+  }
+}
+
+void endDeepCopy() {
+  if(nullptr != endDeepCopyCallee) {
+    (*endDeepCopyCallee)();
+  }
+}
+
+void createProfileSection(const std::string& sectionName, uint32_t* secID) {
+
+	if(nullptr != createSectionCallee) {
+		(*createSectionCallee)(sectionName.c_str(), secID);
+	}
+}
+
+void startSection(const uint32_t secID) {
+	if(nullptr != startSectionCallee) {
+		(*startSectionCallee)(secID);
+	}
+}
+
+void stopSection(const uint32_t secID) {
+	if(nullptr != stopSectionCallee) {
+		(*stopSectionCallee)(secID);
+	}
+}
+
+void destroyProfileSection(const uint32_t secID) {
+	if(nullptr != destroySectionCallee) {
+		(*destroySectionCallee)(secID);
+	}
+}
+
+void markEvent(const std::string& eventName) {
+	if(nullptr != profileEventCallee) {
+		(*profileEventCallee)(eventName.c_str());
+	}
+}
+
 void initialize() {
 
   // Make sure initialize calls happens only once
@@ -140,7 +213,7 @@ void initialize() {
 
   // If we do not find a profiling library in the environment then exit
   // early.
-  if( NULL == envProfileLibrary ) {
+  if( nullptr == envProfileLibrary ) {
     return ;
   }
 
@@ -149,10 +222,10 @@ void initialize() {
 
   char* profileLibraryName = strtok(envProfileCopy, ";");
 
-  if( (NULL != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
+  if( (nullptr != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
     firstProfileLibrary = dlopen(profileLibraryName, RTLD_NOW | RTLD_GLOBAL);
 
-    if(NULL == firstProfileLibrary) {
+    if(nullptr == firstProfileLibrary) {
       std::cerr << "Error: Unable to load KokkosP library: " <<
         profileLibraryName << std::endl;
     } else {
@@ -191,14 +264,30 @@ void initialize() {
       auto p12 = dlsym(firstProfileLibrary, "kokkosp_deallocate_data");
       deallocateDataCallee = *((deallocateDataFunction*) &p12);
 
+      auto p13 = dlsym(firstProfileLibrary, "kokkosp_begin_deep_copy");
+      beginDeepCopyCallee = *((beginDeepCopyFunction*) &p13);
+      auto p14 = dlsym(firstProfileLibrary, "kokkosp_end_deep_copy");
+      endDeepCopyCallee = *((endDeepCopyFunction*) &p14);
+      
+      auto p15 = dlsym(firstProfileLibrary, "kokkosp_create_profile_section");
+      createSectionCallee = *((createProfileSectionFunction*) &p15);
+      auto p16 = dlsym(firstProfileLibrary, "kokkosp_start_profile_section");
+      startSectionCallee = *((startProfileSectionFunction*) &p16);
+      auto p17 = dlsym(firstProfileLibrary, "kokkosp_stop_profile_section");
+      stopSectionCallee = *((stopProfileSectionFunction*) &p17);      
+      auto p18 = dlsym(firstProfileLibrary, "kokkosp_destroy_profile_section");
+      destroySectionCallee = *((destroyProfileSectionFunction*) &p18);
+      
+      auto p19 = dlsym(firstProfileLibrary, "kokkosp_profile_event");
+      profileEventCallee = *((profileEventFunction*) &p19);
     }
   }
 
-  if(NULL != initProfileLibrary) {
+  if(nullptr != initProfileLibrary) {
     (*initProfileLibrary)(0,
         (uint64_t) KOKKOSP_INTERFACE_VERSION,
         (uint32_t) 0,
-        NULL);
+        nullptr);
   }
 
   free(envProfileCopy);
@@ -210,28 +299,37 @@ void finalize() {
   if(is_finalized) return;
   is_finalized = 1;
 
-  if(NULL != finalizeProfileLibrary) {
+  if(nullptr != finalizeProfileLibrary) {
     (*finalizeProfileLibrary)();
 
-    // Set all profile hooks to NULL to prevent
+    // Set all profile hooks to nullptr to prevent
     // any additional calls. Once we are told to
     // finalize, we mean it
-    initProfileLibrary = NULL;
-    finalizeProfileLibrary = NULL;
+    initProfileLibrary = nullptr;
+    finalizeProfileLibrary = nullptr;
 
-    beginForCallee = NULL;
-    beginScanCallee = NULL;
-    beginReduceCallee = NULL;
-    endScanCallee = NULL;
-    endForCallee = NULL;
-    endReduceCallee = NULL;
+    beginForCallee = nullptr;
+    beginScanCallee = nullptr;
+    beginReduceCallee = nullptr;
+    endScanCallee = nullptr;
+    endForCallee = nullptr;
+    endReduceCallee = nullptr;
 
-    pushRegionCallee = NULL;
-    popRegionCallee = NULL;
+    pushRegionCallee = nullptr;
+    popRegionCallee = nullptr;
 
-    allocateDataCallee = NULL;
-    deallocateDataCallee = NULL;
+    allocateDataCallee = nullptr;
+    deallocateDataCallee = nullptr;
 
+    beginDeepCopyCallee = nullptr;
+    endDeepCopyCallee = nullptr;
+    
+    createSectionCallee = nullptr;
+	startSectionCallee = nullptr;
+	stopSectionCallee = nullptr;
+	destroySectionCallee = nullptr;
+
+	profileEventCallee = nullptr;
   }
 }
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
index f76e5dfa04..f348239e08 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
@@ -45,6 +45,7 @@
 #define KOKKOSP_INTERFACE_HPP
 
 #include 
+
 #if defined(KOKKOS_ENABLE_PROFILING)
 
 #include 
@@ -57,7 +58,7 @@
 #include 
 #include 
 
-#define KOKKOSP_INTERFACE_VERSION 20150628
+#define KOKKOSP_INTERFACE_VERSION 20171029
 
 namespace Kokkos {
 namespace Profiling {
@@ -81,23 +82,18 @@ typedef void (*popFunction)();
 typedef void (*allocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
 typedef void (*deallocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
 
+typedef void (*createProfileSectionFunction)(const char*, uint32_t*);
+typedef void (*startProfileSectionFunction)(const uint32_t);
+typedef void (*stopProfileSectionFunction)(const uint32_t);
+typedef void (*destroyProfileSectionFunction)(const uint32_t);
 
-static initFunction initProfileLibrary = NULL;
-static finalizeFunction finalizeProfileLibrary = NULL;
-
-static beginFunction beginForCallee = NULL;
-static beginFunction beginScanCallee = NULL;
-static beginFunction beginReduceCallee = NULL;
-static endFunction endForCallee = NULL;
-static endFunction endScanCallee = NULL;
-static endFunction endReduceCallee = NULL;
-
-static pushFunction pushRegionCallee = NULL;
-static popFunction popRegionCallee = NULL;
-
-static allocateDataFunction allocateDataCallee = NULL;
-static deallocateDataFunction deallocateDataCallee = NULL;
+typedef void (*profileEventFunction)(const char*);
 
+typedef void (*beginDeepCopyFunction)(
+    SpaceHandle, const char*, const void*,
+    SpaceHandle, const char*, const void*,
+    uint64_t);
+typedef void (*endDeepCopyFunction)();
 
 bool profileLibraryLoaded();
 
@@ -111,38 +107,24 @@ void endParallelReduce(const uint64_t kernelID);
 void pushRegion(const std::string& kName);
 void popRegion();
 
+void createProfileSection(const std::string& sectionName, uint32_t* secID);
+void startSection(const uint32_t secID);
+void stopSection(const uint32_t secID);
+void destroyProfileSection(const uint32_t secID);
+
+void markEvent(const std::string* evName);
+
 void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
 void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
 
+void beginDeepCopy(const SpaceHandle dst_space, const std::string dst_label, const void* dst_ptr,
+    const SpaceHandle src_space, const std::string src_label, const void* src_ptr,
+    const uint64_t size);
+void endDeepCopy();
+
 void initialize();
 void finalize();
 
-//Define finalize_fake inline to get rid of warnings for unused static variables
-inline void finalize_fake() {
-  if(NULL != finalizeProfileLibrary) {
-    (*finalizeProfileLibrary)();
-
-    // Set all profile hooks to NULL to prevent
-    // any additional calls. Once we are told to
-    // finalize, we mean it
-    beginForCallee = NULL;
-    beginScanCallee = NULL;
-    beginReduceCallee = NULL;
-    endScanCallee = NULL;
-    endForCallee = NULL;
-    endReduceCallee = NULL;
-
-    allocateDataCallee = NULL;
-    deallocateDataCallee = NULL;
-
-    initProfileLibrary = NULL;
-    finalizeProfileLibrary = NULL;
-    pushRegionCallee = NULL;
-    popRegionCallee = NULL;
-  }
-}
-
-
 }
 }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
index 755271c07e..f3b048d58c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
@@ -50,6 +50,7 @@
 #include 
 #include 
 
+#include 
 
 /*--------------------------------------------------------------------------*/
 
@@ -59,6 +60,8 @@ namespace {
 
 HostThreadTeamData g_serial_thread_team_data ;
 
+bool g_serial_is_initialized = false;
+
 }
 
 // Resize thread team data scratch memory
@@ -123,7 +126,6 @@ void serial_resize_thread_team_data( size_t pool_reduce_bytes
   }
 }
 
-// Get thread team data structure for omp_get_thread_num()
 HostThreadTeamData * serial_get_thread_team_data()
 {
   return & g_serial_thread_team_data ;
@@ -136,9 +138,9 @@ HostThreadTeamData * serial_get_thread_team_data()
 
 namespace Kokkos {
 
-int Serial::is_initialized()
+bool Serial::is_initialized()
 {
-  return 1 ;
+  return Impl::g_serial_is_initialized ;
 }
 
 void Serial::initialize( unsigned threads_count
@@ -151,11 +153,15 @@ void Serial::initialize( unsigned threads_count
   (void) use_cores_per_numa;
   (void) allow_asynchronous_threadpool;
 
+  Impl::SharedAllocationRecord< void, void >::tracking_enable();
+
   // Init the array of locks used for arbitrarily sized atomics
   Impl::init_lock_array_host_space();
   #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::initialize();
   #endif
+
+  Impl::g_serial_is_initialized = true;
 }
 
 void Serial::finalize()
@@ -175,6 +181,8 @@ void Serial::finalize()
   #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::finalize();
   #endif
+
+  Impl::g_serial_is_initialized = false;
 }
 
 const char* Serial::name() { return "Serial"; }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
index 76297161b1..0b6fbd9af0 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
@@ -62,7 +62,7 @@ void TaskQueueSpecialization< Kokkos::Serial >::execute
 {
   using execution_space = Kokkos::Serial ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
@@ -122,7 +122,7 @@ void TaskQueueSpecialization< Kokkos::Serial > ::
 {
   using execution_space = Kokkos::Serial ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
index 2eb2b5cf52..39deebbbf1 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
@@ -65,7 +65,7 @@ public:
   using execution_space = Kokkos::Serial ;
   using memory_space    = Kokkos::HostSpace ;
   using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
-  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< void , void , void > ;
   using member_type     = Kokkos::Impl::HostThreadTeamMember< execution_space > ;
 
   static
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..6f247608d9
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp
@@ -0,0 +1,101 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_SERIAL_WORKGRAPHPOLICY_HPP
+#define KOKKOS_SERIAL_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::Serial
+                 >
+{
+private:
+
+  typedef Kokkos::WorkGraphPolicy< Traits ... > Policy ;
+
+  Policy       m_policy ;
+  FunctorType  m_functor ;
+
+  template< class TagType >
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { m_functor( w ); }
+
+  template< class TagType >
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one( const std::int32_t w ) const noexcept
+    { const TagType t{}; m_functor( t , w ); }
+
+public:
+
+  inline
+  void execute() const noexcept
+    {
+      // Spin until COMPLETED_TOKEN.
+      // END_TOKEN indicates no work is currently available.
+        
+      for ( std::int32_t w = Policy::END_TOKEN ;
+            Policy::COMPLETED_TOKEN != ( w = m_policy.pop_work() ) ; ) {
+        if ( Policy::END_TOKEN != w ) {
+          exec_one< typename Policy::work_tag >( w );
+          m_policy.completed_work(w);
+        }
+      }
+    }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : m_policy( arg_policy )
+    , m_functor( arg_functor )
+    {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_SERIAL_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
index e28c1194a7..87228ea784 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
@@ -46,23 +46,23 @@
 namespace Kokkos {
 namespace Impl {
 
-int SharedAllocationRecord< void , void >::s_tracking_enabled = 1 ;
+namespace {
 
-void SharedAllocationRecord< void , void >::tracking_claim_and_disable()
-{
-  // A host thread claim and disable tracking flag
+__thread int t_tracking_enabled = 1;
 
-  while ( ! Kokkos::atomic_compare_exchange_strong( & s_tracking_enabled, 1, 0 ) );
 }
 
-void SharedAllocationRecord< void , void >::tracking_release_and_enable()
-{
-  // The host thread that claimed and disabled the tracking flag
-  // now release and enable tracking.
+int SharedAllocationRecord< void , void >::tracking_enabled()
+{ return t_tracking_enabled; }
 
-  if ( ! Kokkos::atomic_compare_exchange_strong( & s_tracking_enabled, 0, 1 ) ){
-    Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord<>::tracking_release_and_enable FAILED, this host process thread did not hold the lock" );
-  }
+void SharedAllocationRecord< void , void >::tracking_disable()
+{
+  t_tracking_enabled = 0;
+}
+
+void SharedAllocationRecord< void , void >::tracking_enable()
+{
+  t_tracking_enabled = 1;
 }
 
 //----------------------------------------------------------------------------
@@ -306,7 +306,7 @@ print_host_accessible_records( std::ostream & s
               , reinterpret_cast( r->m_dealloc )
               , r->m_alloc_ptr->m_label
               );
-      std::cout << buffer ;
+      s << buffer ;
       r = r->m_next ;
     } while ( r != root );
   }
@@ -334,7 +334,7 @@ print_host_accessible_records( std::ostream & s
       else {
         snprintf( buffer , 256 , "%s [ 0 + 0 ]\n" , space_name );
       }
-      std::cout << buffer ;
+      s << buffer ;
       r = r->m_next ;
     } while ( r != root );
   }
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
index 4dc61bb02e..73fabe0e0a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
@@ -71,6 +71,9 @@ public:
   KOKKOS_INLINE_FUNCTION static
   const SharedAllocationHeader * get_header( void * alloc_ptr )
     { return reinterpret_cast( reinterpret_cast(alloc_ptr) - sizeof(SharedAllocationHeader) ); }
+
+  KOKKOS_INLINE_FUNCTION
+  const char* label() const { return m_label; }
 };
 
 template<>
@@ -83,8 +86,6 @@ protected:
 
   typedef void (* function_type )( SharedAllocationRecord * );
 
-  static int s_tracking_enabled ;
-
   SharedAllocationHeader * const m_alloc_ptr ;
   size_t                   const m_alloc_size ;
   function_type            const m_dealloc ;
@@ -110,17 +111,17 @@ protected:
 public:
   inline std::string get_label() const { return std::string("Unmanaged"); }
 
-  static int tracking_enabled() { return s_tracking_enabled ; }
+  static int tracking_enabled();
 
   /**\brief A host process thread claims and disables the
    *        shared allocation tracking flag.
    */
-  static void tracking_claim_and_disable();
+  static void tracking_disable();
 
   /**\brief A host process thread releases and enables the
    *        shared allocation tracking flag.
    */
-  static void tracking_release_and_enable();
+  static void tracking_enable();
 
   ~SharedAllocationRecord() = default ;
 
@@ -293,9 +294,13 @@ public:
 
   template< class MemorySpace >
   constexpr
-  SharedAllocationRecord< MemorySpace , void > &
-  get_record() const
-    { return * static_cast< SharedAllocationRecord< MemorySpace , void > * >( m_record ); }
+  SharedAllocationRecord< MemorySpace , void > *
+  get_record() const noexcept
+    {
+      return ( m_record_bits & DO_NOT_DEREF_FLAG )
+             ? (SharedAllocationRecord< MemorySpace,void>*) 0
+             : static_cast*>(m_record);
+    }
 
   template< class MemorySpace >
   std::string get_label() const
@@ -317,6 +322,21 @@ public:
 #endif
     }
 
+  KOKKOS_INLINE_FUNCTION
+  bool has_record() const {
+    return (m_record_bits & (~DO_NOT_DEREF_FLAG)) != 0;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  void clear()
+    {
+      // If this is tracking then must decrement
+      KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_DECREMENT
+      // Reset to default constructed value.
+      m_record_bits = DO_NOT_DEREF_FLAG ;
+    }
+
+  // Copy:
   KOKKOS_FORCEINLINE_FUNCTION
   ~SharedAllocationTracker()
     { KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_DECREMENT }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp
new file mode 100644
index 0000000000..f151071a9f
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp
@@ -0,0 +1,143 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+#include 
+#include 
+#include 
+
+#if defined( KOKKOS_ENABLE_STDTHREAD) || defined( _WIN32 )
+  #include 
+#elif !defined( _WIN32 )
+  #include 
+  #include 
+#else
+  #include 
+  #include 
+  #include 
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+void host_thread_yield( const uint32_t i , const WaitMode mode )
+{
+  static constexpr uint32_t sleep_limit = 1 << 13 ;
+  static constexpr uint32_t yield_limit = 1 << 12 ;
+
+  const int c = Kokkos::Impl::bit_scan_reverse(i);
+
+  if ( sleep_limit < i ) {
+
+    // Attempt to put the thread to sleep for 'c' milliseconds
+
+    #if defined( KOKKOS_ENABLE_STDTHREAD ) || defined( _WIN32 )
+      auto start = std::chrono::high_resolution_clock::now();
+      std::this_thread::yield();
+      std::this_thread::sleep_until( start + std::chrono::nanoseconds( c * 1000 ) );
+    #else
+      timespec req ;
+      req.tv_sec  = 0 ;
+      req.tv_nsec = 1000 * c ;
+      nanosleep( &req, nullptr );
+    #endif
+  }
+
+  else if ( mode == WaitMode::PASSIVE || yield_limit < i ) {
+
+    // Attempt to yield thread resources to runtime
+
+    #if defined( KOKKOS_ENABLE_STDTHREAD ) || defined( _WIN32 )
+      std::this_thread::yield();
+    #else
+      sched_yield();
+    #endif
+  }
+
+  #if defined( KOKKOS_ENABLE_ASM )
+
+  else if ( (1u<<4) < i ) {
+
+    // Insert a few no-ops to quiet the thread:
+
+    for ( int k = 0 ; k < c ; ++k ) {
+      #if defined( __amd64 ) || defined( __amd64__ ) || \
+       	    defined( __x86_64 ) || defined( __x86_64__ )
+    	  #if !defined( _WIN32 ) /* IS NOT Microsoft Windows */
+          asm volatile( "nop\n" );
+	      #else
+          __asm__ __volatile__( "nop\n" );
+        #endif
+      #elif defined(__PPC64__)
+          asm volatile( "nop\n" );
+      #endif
+    }
+  }
+
+  {
+    // Insert memory pause
+      #if defined( __amd64 )  || defined( __amd64__ ) || \
+       	  defined( __x86_64 ) || defined( __x86_64__ )
+    	  #if !defined( _WIN32 ) /* IS NOT Microsoft Windows */
+          asm volatile( "pause\n":::"memory" );
+	      #else
+          __asm__ __volatile__( "pause\n":::"memory" );
+        #endif
+      #elif defined(__PPC64__)
+	      asm volatile( "or 27, 27, 27" ::: "memory" );
+      #endif
+  }
+
+  #endif /* defined( KOKKOS_ENABLE_ASM ) */
+}
+
+}} // namespace Kokkos::Impl
+
+#else
+void KOKKOS_CORE_SRC_IMPL_SPINWAIT_PREVENT_LINK_ERROR() {}
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp b/lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp
new file mode 100644
index 0000000000..8846f1ca51
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp
@@ -0,0 +1,145 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+#ifndef KOKKOS_SPINWAIT_HPP
+#define KOKKOS_SPINWAIT_HPP
+
+#include 
+#include 
+
+#include 
+
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+enum class WaitMode : int {
+    ACTIVE   // Used for tight loops to keep threads active longest
+  , PASSIVE  // Used to quickly yield the thread to quite down the system
+};
+
+
+void host_thread_yield( const uint32_t i , const WaitMode mode );
+
+
+template 
+typename std::enable_if< std::is_integral::value, void>::type
+spinwait_while_equal( T const volatile & flag, const T value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ;
+  while( value == flag ) {
+    host_thread_yield(++i, WaitMode::ACTIVE);
+  }
+  Kokkos::load_fence();
+}
+
+template 
+typename std::enable_if< std::is_integral::value, void>::type
+yield_while_equal( T const volatile & flag, const T value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ;
+  while( value == flag ) {
+    host_thread_yield(++i, WaitMode::PASSIVE);
+  }
+  Kokkos::load_fence();
+}
+
+template 
+typename std::enable_if< std::is_integral::value, void>::type
+spinwait_until_equal( T const volatile & flag, const T value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ;
+  while( value != flag ) {
+    host_thread_yield(++i, WaitMode::ACTIVE);
+  }
+  Kokkos::load_fence();
+}
+
+template 
+typename std::enable_if< std::is_integral::value, void>::type
+yield_until_equal( T const volatile & flag, const T value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ;
+  while( value != flag ) {
+    host_thread_yield(++i, WaitMode::PASSIVE);
+  }
+  Kokkos::load_fence();
+}
+
+#else
+
+template 
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< std::is_integral::value, void>::type
+spinwait_while_equal( T const volatile & flag, const T value ) {}
+
+template 
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< std::is_integral::value, void>::type
+yield_while_equal( T const volatile & flag, const T value ) {}
+
+template 
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< std::is_integral::value, void>::type
+spinwait_until_equal( T const volatile & flag, const T value ) {}
+
+template 
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< std::is_integral::value, void>::type
+yield_until_equal( T const volatile & flag, const T value ) {}
+
+#endif
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+#endif /* #ifndef KOKKOS_SPINWAIT_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
index bee98e6745..5f8699302d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
@@ -59,24 +59,15 @@
 namespace Kokkos {
 namespace Impl {
 
-/*\brief  Implementation data for task data management, access, and execution.
- *
- *  Curiously recurring template pattern (CRTP)
- *  to allow static_cast from the
- *  task root type and a task's FunctorType.
- *
- *    TaskBase< Space , ResultType , FunctorType >
- *      : TaskBase< Space , ResultType , void >
- *      , FunctorType
- *      { ... };
- *
- *    TaskBase< Space , ResultType , void >
- *      : TaskBase< Space , void , void >
- *      { ... };
- */
-template< typename Space , typename ResultType , typename FunctorType >
+template< class Space , typename ResultType , class FunctorType >
 class TaskBase ;
 
+template< typename Space >
+class TaskQueue ;
+
+template< typename Space >
+class TaskQueueSpecialization ;
+
 } /* namespace Impl */
 } /* namespace Kokkos */
 
@@ -86,8 +77,217 @@ class TaskBase ;
 namespace Kokkos {
 namespace Impl {
 
-template< typename Space >
-class TaskQueueSpecialization ;
+/** \brief  Base class for task management, access, and execution.
+ *
+ *  Inheritance structure to allow static_cast from the task root type
+ *  and a task's FunctorType.
+ *
+ *    // Enable a functor to access the base class
+ *    // and provide memory for result value.
+ *    TaskBase< Space , ResultType , FunctorType >
+ *      : TaskBase< void , void , void >
+ *      , FunctorType
+ *      { ... };
+ *    Followed by memory allocated for result value.
+ *
+ *
+ *  States of a task:
+ *
+ *    Constructing State, NOT IN a linked list
+ *      m_wait == 0
+ *      m_next == 0
+ *
+ *    Scheduling transition : Constructing -> Waiting
+ *      before:
+ *        m_wait == 0
+ *        m_next == this task's initial dependence, 0 if none
+ *      after:
+ *        m_wait == EndTag
+ *        m_next == EndTag
+ *
+ *    Waiting State, IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == next of linked list of tasks
+ *
+ *    transition : Waiting -> Executing
+ *      before:
+ *        m_next == EndTag
+ *      after::
+ *        m_next == LockTag
+ *
+ *    Executing State, NOT IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == LockTag
+ *
+ *    Respawn transition : Executing -> Executing-Respawn
+ *      before:
+ *        m_next == LockTag
+ *      after:
+ *        m_next == this task's updated dependence, 0 if none
+ *
+ *    Executing-Respawn State, NOT IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == this task's updated dependence, 0 if none
+ *
+ *    transition : Executing -> Complete
+ *      before:
+ *        m_wait == head of linked list
+ *      after:
+ *        m_wait == LockTag
+ *
+ *    Complete State, NOT IN a linked list
+ *      m_wait == LockTag: cannot add dependence (<=> complete)
+ *      m_next == LockTag: not a member of a wait queue
+ *
+ */
+template<>
+class TaskBase< void , void , void >
+{
+public:
+
+  enum : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 };
+  enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) };
+
+  template< typename > friend class Kokkos::TaskScheduler ;
+
+  typedef TaskQueue< void > queue_type ;
+
+  typedef void (* function_type) ( TaskBase * , void * );
+
+  // sizeof(TaskBase) == 48
+
+  function_type  m_apply ;       ///< Apply function pointer
+  queue_type   * m_queue ;       ///< Pointer to queue
+  TaskBase     * m_wait ;        ///< Linked list of tasks waiting on this
+  TaskBase     * m_next ;        ///< Waiting linked-list next
+  int32_t        m_ref_count ;   ///< Reference count
+  int32_t        m_alloc_size ;  ///< Allocation size
+  int32_t        m_dep_count ;   ///< Aggregate's number of dependences
+  int16_t        m_task_type ;   ///< Type of task
+  int16_t        m_priority ;    ///< Priority of runnable task
+
+  TaskBase( TaskBase && ) = delete ;
+  TaskBase( const TaskBase & ) = delete ;
+  TaskBase & operator = ( TaskBase && ) = delete ;
+  TaskBase & operator = ( const TaskBase & ) = delete ;
+
+  KOKKOS_INLINE_FUNCTION ~TaskBase() = default ;
+
+  KOKKOS_INLINE_FUNCTION constexpr
+  TaskBase()
+    : m_apply(      0 )
+    , m_queue(      0 )
+    , m_wait(       0 )
+    , m_next(       0 )
+    , m_ref_count(  0 )
+    , m_alloc_size( 0 )
+    , m_dep_count(  0 )
+    , m_task_type(  0 )
+    , m_priority(   0 )
+    {}
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  TaskBase * volatile * aggregate_dependences() volatile
+    { return reinterpret_cast( this + 1 ); }
+
+  KOKKOS_INLINE_FUNCTION
+  bool requested_respawn()
+    {
+      // This should only be called when a task has finished executing and is
+      // in the transition to either the complete or executing-respawn state.
+      TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag );
+      return lock != m_next;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( TaskBase* dep )
+    {
+      // Precondition: lock == m_next
+
+      TaskBase * const lock = (TaskBase *) LockTag ;
+
+      // Assign dependence to m_next.  It will be processed in the subsequent
+      // call to schedule.  Error if the dependence is reset.
+      if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) {
+        Kokkos::abort("TaskScheduler ERROR: resetting task dependence");
+      }
+
+      if ( 0 != dep ) {
+        // The future may be destroyed upon returning from this call
+        // so increment reference count to track this assignment.
+        Kokkos::atomic_increment( &(dep->m_ref_count) );
+      }
+    }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  int32_t reference_count() const
+    { return *((int32_t volatile *)( & m_ref_count )); }
+
+};
+
+static_assert( sizeof(TaskBase) == 48
+             , "Verifying expected sizeof(TaskBase)" );
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< typename ResultType >
+struct TaskResult {
+
+  enum : int32_t { size = sizeof(ResultType) };
+
+  using reference_type = ResultType & ;
+
+  KOKKOS_INLINE_FUNCTION static
+  ResultType * ptr( TaskBase * task )
+    {
+      return reinterpret_cast< ResultType * >
+        ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) );
+    }
+
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskBase * task )
+    { return *ptr( task ); }
+};
+
+template<>
+struct TaskResult< void > {
+
+  enum : int32_t { size = 0 };
+
+  using reference_type = void ;
+
+  KOKKOS_INLINE_FUNCTION static
+  void * ptr( TaskBase * ) { return (void*) 0 ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskBase * ) {}
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class TaskQueue< void > {};
 
 /** \brief  Manage task allocation, deallocation, and scheduling.
  *
@@ -95,7 +295,7 @@ class TaskQueueSpecialization ;
  *  All other aspects of task management have shared implementation.
  */
 template< typename ExecSpace >
-class TaskQueue {
+class TaskQueue : public TaskQueue {
 private:
 
   friend class TaskQueueSpecialization< ExecSpace > ;
@@ -106,7 +306,7 @@ private:
   using memory_space    = typename specialization::memory_space ;
   using device_type     = Kokkos::Device< execution_space , memory_space > ;
   using memory_pool     = Kokkos::MemoryPool< device_type > ;
-  using task_root_type  = Kokkos::Impl::TaskBase ;
+  using task_root_type  = Kokkos::Impl::TaskBase ;
 
   struct Destroy {
     TaskQueue * m_queue ;
@@ -198,12 +398,10 @@ public:
     }
 
   // Assign task pointer with reference counting of assigned tasks
-  template< typename LV , typename RV >
   KOKKOS_FUNCTION static
-  void assign( TaskBase< execution_space,LV,void> ** const lhs
-             , TaskBase< execution_space,RV,void> *  const rhs )
+  void assign( task_root_type ** const lhs
+             , task_root_type *  const rhs )
     {
-      using task_lhs = TaskBase< execution_space,LV,void> ;
 #if 0
   {
     printf( "assign( 0x%lx { 0x%lx %d %d } , 0x%lx { 0x%lx %d %d } )\n"
@@ -225,7 +423,7 @@ public:
 
       // Force write of *lhs
 
-      *static_cast< task_lhs * volatile * >(lhs) = rhs ;
+      *static_cast< task_root_type * volatile * >(lhs) = rhs ;
 
       Kokkos::memory_fence();
     }
@@ -238,6 +436,38 @@ public:
 
   KOKKOS_FUNCTION
   void deallocate( void * p , size_t n ); ///< Deallocate to the memory pool
+
+
+  //----------------------------------------
+  /**\brief  Allocation size for a spawned task */
+
+  template< typename FunctorType >
+  KOKKOS_FUNCTION
+  size_t spawn_allocation_size() const
+    {
+      using value_type = typename FunctorType::value_type ;
+
+      using task_type = Impl::TaskBase< execution_space
+                                      , value_type
+                                      , FunctorType > ;
+
+      enum : size_t { align = ( 1 << 4 ) , align_mask = align - 1 };
+      enum : size_t { task_size   = sizeof(task_type) };
+      enum : size_t { result_size = Impl::TaskResult< value_type >::size };
+      enum : size_t { alloc_size =
+        ( ( task_size   + align_mask ) & ~align_mask ) +
+        ( ( result_size + align_mask ) & ~align_mask ) };
+
+      return m_memory.allocate_block_size( task_size );
+    }
+
+  /**\brief  Allocation size for a when_all aggregate */
+
+  KOKKOS_FUNCTION
+  size_t when_all_allocation_size( int narg ) const
+    {
+      return m_memory.allocate_block_size( sizeof(task_root_type) + narg * sizeof(task_root_type*) );
+    }
 };
 
 } /* namespace Impl */
@@ -249,261 +479,9 @@ public:
 namespace Kokkos {
 namespace Impl {
 
-template<>
-class TaskBase< void , void , void > {
-public:
-  enum : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 };
-  enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) };
-};
-
-/** \brief  Base class for task management, access, and execution.
- *
- *  Inheritance structure to allow static_cast from the task root type
- *  and a task's FunctorType.
- *
- *    // Enable a Future to access result data
- *    TaskBase< Space , ResultType , void >
- *      : TaskBase< void , void , void >
- *      { ... };
- *
- *    // Enable a functor to access the base class
- *    TaskBase< Space , ResultType , FunctorType >
- *      : TaskBase< Space , ResultType , void >
- *      , FunctorType
- *      { ... };
- *
- *
- *  States of a task:
- *
- *    Constructing State, NOT IN a linked list
- *      m_wait == 0
- *      m_next == 0
- *
- *    Scheduling transition : Constructing -> Waiting
- *      before:
- *        m_wait == 0
- *        m_next == this task's initial dependence, 0 if none
- *      after:
- *        m_wait == EndTag
- *        m_next == EndTag
- *
- *    Waiting State, IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == next of linked list of tasks
- *
- *    transition : Waiting -> Executing
- *      before:
- *        m_next == EndTag
- *      after::
- *        m_next == LockTag
- *
- *    Executing State, NOT IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == LockTag
- *
- *    Respawn transition : Executing -> Executing-Respawn
- *      before:
- *        m_next == LockTag
- *      after:
- *        m_next == this task's updated dependence, 0 if none
- *
- *    Executing-Respawn State, NOT IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == this task's updated dependence, 0 if none
- *
- *    transition : Executing -> Complete
- *      before:
- *        m_wait == head of linked list
- *      after:
- *        m_wait == LockTag
- *
- *    Complete State, NOT IN a linked list
- *      m_wait == LockTag: cannot add dependence
- *      m_next == LockTag: not a member of a wait queue
- *
- */
-template< typename ExecSpace >
-class TaskBase< ExecSpace , void , void >
-{
-public:
-
-  enum : int16_t   { TaskTeam   = TaskBase::TaskTeam
-                   , TaskSingle = TaskBase::TaskSingle
-                   , Aggregate  = TaskBase::Aggregate };
-
-  enum : uintptr_t { LockTag = TaskBase::LockTag
-                   , EndTag  = TaskBase::EndTag };
-
-  using execution_space = ExecSpace ;
-  using queue_type      = TaskQueue< execution_space > ;
-
-  template< typename > friend class Kokkos::TaskScheduler ;
-
-  typedef void (* function_type) ( TaskBase * , void * );
-
-  // sizeof(TaskBase) == 48
-
-  function_type  m_apply ;       ///< Apply function pointer
-  queue_type   * m_queue ;       ///< Queue in which this task resides
-  TaskBase     * m_wait ;        ///< Linked list of tasks waiting on this
-  TaskBase     * m_next ;        ///< Waiting linked-list next
-  int32_t        m_ref_count ;   ///< Reference count
-  int32_t        m_alloc_size ;  ///< Allocation size
-  int32_t        m_dep_count ;   ///< Aggregate's number of dependences
-  int16_t        m_task_type ;   ///< Type of task
-  int16_t        m_priority ;    ///< Priority of runnable task
-
-  TaskBase() = delete ;
-  TaskBase( TaskBase && ) = delete ;
-  TaskBase( const TaskBase & ) = delete ;
-  TaskBase & operator = ( TaskBase && ) = delete ;
-  TaskBase & operator = ( const TaskBase & ) = delete ;
-
-  KOKKOS_INLINE_FUNCTION ~TaskBase() = default ;
-
-  // Constructor for a runnable task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( function_type arg_apply
-                    , queue_type  * arg_queue
-                    , TaskBase    * arg_dependence
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_task_type
-                    , int           arg_priority
-                    ) noexcept
-    : m_apply(      arg_apply )
-    , m_queue(      arg_queue )
-    , m_wait( 0 )
-    , m_next(       arg_dependence )
-    , m_ref_count(  arg_ref_count )
-    , m_alloc_size( arg_alloc_size )
-    , m_dep_count( 0 )
-    , m_task_type(  arg_task_type )
-    , m_priority(   arg_priority )
-    {}
-
-  // Constructor for an aggregate task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( queue_type  * arg_queue
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_dep_count
-                    ) noexcept
-    : m_apply( 0 )
-    , m_queue( arg_queue )
-    , m_wait( 0 )
-    , m_next( 0 )
-    , m_ref_count(  arg_ref_count )
-    , m_alloc_size( arg_alloc_size )
-    , m_dep_count(  arg_dep_count )
-    , m_task_type(  Aggregate )
-    , m_priority( 0 )
-    {}
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  TaskBase ** aggregate_dependences()
-    { return reinterpret_cast( this + 1 ); }
-
-  KOKKOS_INLINE_FUNCTION
-  bool requested_respawn()
-    {
-      // This should only be called when a task has finished executing and is
-      // in the transition to either the complete or executing-respawn state.
-      TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag );
-      return lock != m_next;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void add_dependence( TaskBase* dep )
-    {
-      // Precondition: lock == m_next
-
-      TaskBase * const lock = (TaskBase *) LockTag ;
-
-      // Assign dependence to m_next.  It will be processed in the subsequent
-      // call to schedule.  Error if the dependence is reset.
-      if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) {
-        Kokkos::abort("TaskScheduler ERROR: resetting task dependence");
-      }
-
-      if ( 0 != dep ) {
-        // The future may be destroyed upon returning from this call
-        // so increment reference count to track this assignment.
-        Kokkos::atomic_increment( &(dep->m_ref_count) );
-      }
-    }
-
-  using get_return_type = void ;
-
-  KOKKOS_INLINE_FUNCTION
-  get_return_type get() const {}
-};
-
-template < typename ExecSpace , typename ResultType >
-class TaskBase< ExecSpace , ResultType , void >
-  : public TaskBase< ExecSpace , void , void >
-{
-private:
-
-  using root_type     = TaskBase ;
-  using function_type = typename root_type::function_type ;
-  using queue_type    = typename root_type::queue_type ;
-
-  static_assert( sizeof(root_type) == 48 , "" );
-
-  TaskBase() = delete ;
-  TaskBase( TaskBase && ) = delete ;
-  TaskBase( const TaskBase & ) = delete ;
-  TaskBase & operator = ( TaskBase && ) = delete ;
-  TaskBase & operator = ( const TaskBase & ) = delete ;
-
-public:
-
-  ResultType   m_result ;
-
-  KOKKOS_INLINE_FUNCTION ~TaskBase() = default ;
-
-  // Constructor for runnable task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( function_type arg_apply
-                    , queue_type  * arg_queue
-                    , root_type   * arg_dependence
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_task_type
-                    , int           arg_priority
-                    )
-    : root_type( arg_apply
-               , arg_queue
-               , arg_dependence
-               , arg_ref_count
-               , arg_alloc_size
-               , arg_task_type
-               , arg_priority
-               )
-    , m_result()
-    {}
-
-  using get_return_type = ResultType const & ;
-
-  KOKKOS_INLINE_FUNCTION
-  get_return_type get() const { return m_result ; }
-};
-
-template< typename ExecSpace , typename ResultType , typename FunctorType >
+template< class ExecSpace , typename ResultType , class FunctorType >
 class TaskBase
-  : public TaskBase< ExecSpace , ResultType , void >
+  : public TaskBase< void , void , void >
   , public FunctorType
 {
 private:
@@ -516,50 +494,31 @@ private:
 
 public:
 
-  using root_type       = TaskBase< ExecSpace , void , void > ;
-  using base_type       = TaskBase< ExecSpace , ResultType , void > ;
-  using specialization  = TaskQueueSpecialization< ExecSpace > ;
-  using function_type   = typename root_type::function_type ;
-  using queue_type      = typename root_type::queue_type ;
-  using member_type     = typename specialization::member_type ;
+  using root_type       = TaskBase< void , void , void > ;
   using functor_type    = FunctorType ;
   using result_type     = ResultType ;
 
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION static
-  void apply_functor
-    ( Type * const task
-    , typename std::enable_if
-        < std::is_same< typename Type::result_type , void >::value
-        , member_type * const
-        >::type member
-    )
-    {
-      using fType = typename Type::functor_type ;
-      static_cast(task)->operator()( *member );
-    }
+  using specialization  = TaskQueueSpecialization< ExecSpace > ;
+  using member_type     = typename specialization::member_type ;
 
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION static
-  void apply_functor
-    ( Type * const task
-    , typename std::enable_if
-        < ! std::is_same< typename Type::result_type , void >::value
-        , member_type * const
-        >::type member
-    )
-    {
-      using fType = typename Type::functor_type ;
-      static_cast(task)->operator()( *member , task->m_result );
-    }
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor( member_type * const member , void * )
+    { functor_type::operator()( *member ); }
+
+  template< typename T >
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor( member_type * const member
+                    , T           * const result )
+    { functor_type::operator()( *member , *result ); }
 
   KOKKOS_FUNCTION static
   void apply( root_type * root , void * exec )
     {
       TaskBase    * const task   = static_cast< TaskBase * >( root );
       member_type * const member = reinterpret_cast< member_type * >( exec );
+      result_type * const result = TaskResult< result_type >::ptr( task );
 
-      TaskBase::template apply_functor( task , member );
+      task->apply_functor( member , result );
 
       // Task may be serial or team.
       // If team then must synchronize before querying if respawn was requested.
@@ -576,26 +535,9 @@ public:
     }
 
   // Constructor for runnable task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( function_type arg_apply
-                    , queue_type  * arg_queue
-                    , root_type   * arg_dependence
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_task_type
-                    , int           arg_priority
-                    , FunctorType && arg_functor
-                    )
-    : base_type( arg_apply
-               , arg_queue
-               , arg_dependence
-               , arg_ref_count
-               , arg_alloc_size
-               , arg_task_type
-               , arg_priority
-               )
-    , functor_type( arg_functor )
-    {}
+  KOKKOS_INLINE_FUNCTION constexpr
+  TaskBase( FunctorType && arg_functor )
+    : root_type() , functor_type( std::move(arg_functor) ) {}
 
   KOKKOS_INLINE_FUNCTION
   ~TaskBase() {}
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
index aee381afad..0cce45b2e7 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
@@ -44,6 +44,8 @@
 #include 
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
+#define KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING 0
+
 namespace Kokkos {
 namespace Impl {
 
@@ -100,9 +102,11 @@ KOKKOS_FUNCTION
 void TaskQueue< ExecSpace >::decrement
   ( TaskQueue< ExecSpace >::task_root_type * task )
 {
-  const int count = Kokkos::atomic_fetch_add(&(task->m_ref_count),-1);
+  task_root_type volatile & t = *task ;
 
-#if 0
+  const int count = Kokkos::atomic_fetch_add(&(t.m_ref_count),-1);
+
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   if ( 1 == count ) {
     printf( "decrement-destroy( 0x%lx { 0x%lx %d %d } )\n"
           , uintptr_t( task )
@@ -114,9 +118,13 @@ void TaskQueue< ExecSpace >::decrement
 #endif
 
   if ( ( 1 == count ) &&
-       ( task->m_next == (task_root_type *) task_root_type::LockTag ) ) {
+       ( t.m_next == (task_root_type *) task_root_type::LockTag ) ) {
     // Reference count is zero and task is complete, deallocate.
-    task->m_queue->deallocate( task , task->m_alloc_size );
+
+    TaskQueue< ExecSpace > * const queue =
+      static_cast< TaskQueue< ExecSpace > * >( t.m_queue );
+
+    queue->deallocate( task , t.m_alloc_size );
   }
   else if ( count <= 1 ) {
     Kokkos::abort("TaskScheduler task has negative reference count or is incomplete" );
@@ -171,7 +179,7 @@ bool TaskQueue< ExecSpace >::push_task
   // Fail the push attempt if the queue is locked;
   // otherwise retry until the push succeeds.
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "push_task( 0x%lx { 0x%lx } 0x%lx { 0x%lx 0x%lx %d %d %d } )\n"
         , uintptr_t(queue)
         , uintptr_t(*queue)
@@ -186,9 +194,9 @@ bool TaskQueue< ExecSpace >::push_task
   task_root_type * const zero = (task_root_type *) 0 ;
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
 
-  task_root_type * volatile * const next = & task->m_next ;
+  task_root_type * volatile & next = task->m_next ;
 
-  if ( zero != *next ) {
+  if ( zero != next ) {
     Kokkos::abort("TaskQueue::push_task ERROR: already a member of another queue" );
   }
 
@@ -196,9 +204,9 @@ bool TaskQueue< ExecSpace >::push_task
 
   while ( lock != y ) {
 
-    *next = y ;
+    next = y ;
 
-    // Do not proceed until '*next' has been stored.
+    // Do not proceed until 'next' has been stored.
     Kokkos::memory_fence();
 
     task_root_type * const x = y ;
@@ -211,9 +219,9 @@ bool TaskQueue< ExecSpace >::push_task
   // Failed, replace 'task->m_next' value since 'task' remains
   // not a member of a queue.
 
-  *next = zero ;
+  next = zero ;
 
-  // Do not proceed until '*next' has been stored.
+  // Do not proceed until 'next' has been stored.
   Kokkos::memory_fence();
 
   return false ;
@@ -270,11 +278,13 @@ TaskQueue< ExecSpace >::pop_ready_task
       // This thread has exclusive access to
       // the queue and the popped task's m_next.
 
-      *queue = task->m_next ; task->m_next = lock ;
+      task_root_type * volatile & next = task->m_next ;
+
+      *queue = next ; next = lock ;
 
       Kokkos::memory_fence();
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
       printf( "pop_ready_task( 0x%lx 0x%lx { 0x%lx 0x%lx %d %d %d } )\n"
             , uintptr_t(queue)
             , uintptr_t(task)
@@ -323,7 +333,7 @@ void TaskQueue< ExecSpace >::schedule_runnable
   //     task->m_wait == head of linked list (queue)
   //     task->m_next == member of linked list (queue)
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "schedule_runnable( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
@@ -337,20 +347,22 @@ void TaskQueue< ExecSpace >::schedule_runnable
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
   task_root_type * const end  = (task_root_type *) task_root_type::EndTag ;
 
+  task_root_type volatile & t = *task ;
+
   bool respawn = false ;
 
   //----------------------------------------
 
-  if ( zero == task->m_wait ) {
+  if ( zero == t.m_wait ) {
     // Task in Constructing state
     // - Transition to Waiting state
     // Preconditions:
     // - call occurs exclusively within a single thread
 
-    task->m_wait = end ;
+    t.m_wait = end ;
     // Task in Waiting state
   }
-  else if ( lock != task->m_wait ) {
+  else if ( lock != t.m_wait ) {
     // Task in Executing state with Respawn request
     // - Update dependence
     // - Transition to Waiting state
@@ -373,7 +385,9 @@ void TaskQueue< ExecSpace >::schedule_runnable
 
   // Exclusive access so don't need an atomic exchange
   // task_root_type * dep = Kokkos::atomic_exchange( & task->m_next , zero );
-  task_root_type * dep = task->m_next ; task->m_next = zero ;
+  task_root_type * dep = t.m_next ; t.m_next = zero ;
+
+  Kokkos::memory_fence();
 
   const bool is_ready =
     ( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) );
@@ -398,7 +412,7 @@ void TaskQueue< ExecSpace >::schedule_runnable
     Kokkos::atomic_increment( & m_ready_count );
 
     task_root_type * volatile * const ready_queue =
-      & m_ready[ task->m_priority ][ task->m_task_type ];
+      & m_ready[ t.m_priority ][ t.m_task_type ];
 
     // A push_task fails if the ready queue is locked.
     // A ready queue is only locked during a push or pop;
@@ -441,11 +455,12 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   //     task->m_wait == head of linked list (queue)
   //     task->m_next == member of linked list (queue)
 
-#if 0
-  printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
+  printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
         , uintptr_t(task->m_next)
+        , task->m_dep_count
         , task->m_task_type
         , task->m_priority
         , task->m_ref_count );
@@ -455,18 +470,20 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
   task_root_type * const end  = (task_root_type *) task_root_type::EndTag ;
 
+  task_root_type volatile & t = *task ;
+
   //----------------------------------------
 
-  if ( zero == task->m_wait ) {
+  if ( zero == t.m_wait ) {
     // Task in Constructing state
     // - Transition to Waiting state
     // Preconditions:
     // - call occurs exclusively within a single thread
 
-    task->m_wait = end ;
+    t.m_wait = end ;
     // Task in Waiting state
   }
-  else if ( lock == task->m_wait ) {
+  else if ( lock == t.m_wait ) {
     // Task in Complete state
     Kokkos::abort("TaskQueue::schedule_aggregate ERROR: task is complete");
   }
@@ -477,14 +494,14 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   // (1) created or
   // (2) being removed from a completed task's wait list.
 
-  task_root_type ** const aggr = task->aggregate_dependences();
+  task_root_type * volatile * const aggr = t.aggregate_dependences();
 
   // Assume the 'when_all' is complete until a dependence is
   // found that is not complete.
 
   bool is_complete = true ;
 
-  for ( int i = task->m_dep_count ; 0 < i && is_complete ; ) {
+  for ( int i = t.m_dep_count ; 0 < i && is_complete ; ) {
 
     --i ;
 
@@ -523,7 +540,7 @@ void TaskQueue< ExecSpace >::schedule_aggregate
     // Complete the when_all 'task' to schedule other tasks
     // that are waiting for the when_all 'task' to complete.
 
-    task->m_next = lock ;
+    t.m_next = lock ;
 
     complete( task );
 
@@ -573,7 +590,7 @@ void TaskQueue< ExecSpace >::complete
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
   task_root_type * const end  = (task_root_type *) task_root_type::EndTag ;
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "complete( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
@@ -581,14 +598,15 @@ void TaskQueue< ExecSpace >::complete
         , task->m_task_type
         , task->m_priority
         , task->m_ref_count );
-  fflush( stdout );
 #endif
 
-  const bool runnable = task_root_type::Aggregate != task->m_task_type ;
+  task_root_type volatile & t = *task ;
+
+  const bool runnable = task_root_type::Aggregate != t.m_task_type ;
 
   //----------------------------------------
 
-  if ( runnable && lock != task->m_next ) {
+  if ( runnable && lock != t.m_next ) {
     // Is a runnable task has finished executing and requested respawn.
     // Schedule the task for subsequent execution.
 
@@ -607,7 +625,7 @@ void TaskQueue< ExecSpace >::complete
     // Stop other tasks from adding themselves to this task's wait queue
     // by locking the head of this task's wait queue.
 
-    task_root_type * x = Kokkos::atomic_exchange( & task->m_wait , lock );
+    task_root_type * x = Kokkos::atomic_exchange( & t.m_wait , lock );
 
     if ( x != (task_root_type *) lock ) {
 
@@ -627,9 +645,13 @@ void TaskQueue< ExecSpace >::complete
         // Have exclusive access to 'x' until it is scheduled
         // Set x->m_next = zero  <=  no dependence, not a respawn
 
-        task_root_type * const next = x->m_next ; x->m_next = 0 ;
+        task_root_type volatile & vx = *x ;
 
-        if ( task_root_type::Aggregate != x->m_task_type ) {
+        task_root_type * const next = vx.m_next ; vx.m_next = 0 ;
+
+        Kokkos::memory_fence();
+
+        if ( task_root_type::Aggregate != vx.m_task_type ) {
           schedule_runnable( x );
         }
         else {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
index 6300417576..b59548ea1d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
@@ -47,6 +47,7 @@
 #include 
 #include 
 #include 
+#include 
 #include 
 #include 
 
@@ -435,21 +436,12 @@ struct power_of_two<1,true>
 /** \brief  If power of two then return power,
  *          otherwise return ~0u.
  */
-static KOKKOS_FORCEINLINE_FUNCTION
+KOKKOS_FORCEINLINE_FUNCTION
 unsigned power_of_two_if_valid( const unsigned N )
 {
   unsigned p = ~0u ;
-  if ( N && ! ( N & ( N - 1 ) ) ) {
-#if defined( __CUDA_ARCH__ ) && defined( KOKKOS_ENABLE_CUDA )
-    p = __ffs(N) - 1 ;
-#elif defined( __GNUC__ ) || defined( __GNUG__ )
-    p = __builtin_ffs(N) - 1 ;
-#elif defined( __INTEL_COMPILER )
-    p = _bit_scan_forward(N);
-#else
-    p = 0 ;
-    for ( unsigned j = 1 ; ! ( N & j ) ; j <<= 1 ) { ++p ; }
-#endif
+  if ( is_integral_power_of_two ( N ) ) {
+    p = bit_scan_forward ( N ) ;
   }
   return p ;
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
index c55636b64e..ed1a71bea7 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -47,7 +47,6 @@
 #include 
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template< class DataType , class ArrayLayout , class V , size_t N , class P >
@@ -94,13 +93,12 @@ public:
   typedef typename ViewDataType< non_const_scalar_type , array_scalar_dimension >::type  non_const_scalar_array_type ;
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  View mapping for non-specialized data type and standard layout */
@@ -597,7 +595,7 @@ public:
     }
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp
index 6381aee468..70522d4067 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp
@@ -96,6 +96,29 @@ struct is_view_label< const char[N] > : public std::true_type {};
 template< typename ... P >
 struct ViewCtorProp ;
 
+// Forward declare
+template< typename Specialize , typename T >
+struct CommonViewAllocProp ;
+
+/* Common value_type stored as ViewCtorProp
+ */
+template< typename Specialize , typename T >
+struct ViewCtorProp< void , CommonViewAllocProp >
+{
+  ViewCtorProp() = default ;
+  ViewCtorProp( const ViewCtorProp & ) = default ;
+  ViewCtorProp & operator = ( const ViewCtorProp & ) = default ;
+
+  using type = CommonViewAllocProp ;
+
+  KOKKOS_INLINE_FUNCTION
+  ViewCtorProp( const type & arg ) : value( arg ) {}
+  KOKKOS_INLINE_FUNCTION
+  ViewCtorProp( type && arg ) : value( arg ) {}
+
+  type value ;
+};
+
 /*  std::integral_constant are dummy arguments
  *  that avoid duplicate base class errors
  */
@@ -107,6 +130,7 @@ struct ViewCtorProp< void , std::integral_constant >
   ViewCtorProp & operator = ( const ViewCtorProp & ) = default ;
 
   template< typename P >
+  KOKKOS_INLINE_FUNCTION
   ViewCtorProp( const P & ) {}
 };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index 900bd88f1c..413b55298c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -62,7 +62,6 @@
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template< unsigned I , size_t ... Args >
@@ -250,7 +249,7 @@ struct ViewDimensionAssignable< ViewDimension< DstArgs ... >
 
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -266,14 +265,11 @@ struct ALL_t {
 }} // namespace Kokkos::Impl
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
-using Kokkos::Impl::ALL_t ;
-
 template< class T >
 struct is_integral_extent_type
-{ enum { value = std::is_same::value ? 1 : 0 }; };
+{ enum { value = std::is_same::value ? 1 : 0 }; };
 
 template< class iType >
 struct is_integral_extent_type< std::pair >
@@ -314,10 +310,10 @@ struct SubviewLegalArgsCompileTime;
 
 template
 struct SubviewLegalArgsCompileTime {
-  enum { value      =(((CurrentArg==RankDest-1) && (Kokkos::Experimental::Impl::is_integral_extent_type::value)) ||
+  enum { value      =(((CurrentArg==RankDest-1) && (Kokkos::Impl::is_integral_extent_type::value)) ||
                       ((CurrentArg>=RankDest) && (std::is_integral::value)) ||
                       ((CurrentArg::value)) ||
-                      ((CurrentArg==0) && (Kokkos::Experimental::Impl::is_integral_extent_type::value))
+                      ((CurrentArg==0) && (Kokkos::Impl::is_integral_extent_type::value))
                      ) && (SubviewLegalArgsCompileTime::value)};
 };
 
@@ -331,7 +327,7 @@ struct SubviewLegalArgsCompileTime
 struct SubviewLegalArgsCompileTime {
-  enum { value      =(((CurrentArg==RankSrc-RankDest) && (Kokkos::Experimental::Impl::is_integral_extent_type::value)) ||
+  enum { value      =(((CurrentArg==RankSrc-RankDest) && (Kokkos::Impl::is_integral_extent_type::value)) ||
                       ((CurrentArg::value)) ||
                       ((CurrentArg>=RankSrc-RankDest) && (std::is_same::value))
                      ) && (SubviewLegalArgsCompileTime::value)};
@@ -373,9 +369,9 @@ private:
 
   template< size_t ... DimArgs >
   KOKKOS_FORCEINLINE_FUNCTION
-  bool set( unsigned domain_rank
-          , unsigned range_rank
-          , const ViewDimension< DimArgs ... > & dim )
+  bool set( unsigned
+          , unsigned
+          , const ViewDimension< DimArgs ... > & )
     { return true ; }
 
   template< class T , size_t ... DimArgs , class ... Args >
@@ -403,7 +399,7 @@ private:
   bool set( unsigned domain_rank
           , unsigned range_rank
           , const ViewDimension< DimArgs ... > & dim
-          , const Kokkos::Experimental::Impl::ALL_t
+          , const Kokkos::Impl::ALL_t
           , Args ... args )
     {
       m_begin[  domain_rank ] = 0 ;
@@ -519,7 +515,7 @@ private:
             , unsigned domain_rank
             , unsigned range_rank
             , const ViewDimension< DimArgs ... > & dim
-            , const Kokkos::Experimental::Impl::ALL_t
+            , const Kokkos::Impl::ALL_t
             , Args ... args ) const
     {
       const int n = std::min( buf_len ,
@@ -670,13 +666,12 @@ public:
     { return unsigned(i) < InternalRangeRank ? m_index[i] : ~0u ; }
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  Given a value type and dimension generate the View data type */
@@ -814,13 +809,12 @@ public:
   typedef non_const_type  non_const_scalar_array_type ;
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template < class Dimension , class Layout , typename Enable = void >
@@ -1021,8 +1015,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft
   constexpr ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutLeft and LayoutRight are only compatible when rank == 1" );
+      static_assert(
+        ( DimRHS::rank == 0 &&
+          dimension_type::rank == 0 ) ||
+        ( DimRHS::rank == 1 &&
+          dimension_type::rank == 1 &&
+          dimension_type::rank_dynamic == 1 )
+        , "ViewOffset LayoutLeft and LayoutRight are only compatible when rank <= 1" );
     }
 
   template< class DimRHS >
@@ -1030,8 +1029,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft
   ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutStride , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutLeft and LayoutStride are only compatible when rank == 1" );
+      static_assert( 
+        ( DimRHS::rank == 0 &&
+          dimension_type::rank == 0 ) ||
+        ( DimRHS::rank == 1 &&
+          dimension_type::rank == 1 &&
+          dimension_type::rank_dynamic == 1 )
+        , "ViewOffset LayoutLeft and LayoutStride are only compatible when rank <= 1" );
       if ( rhs.m_stride.S0 != 1 ) {
         Kokkos::abort("Kokkos::Impl::ViewOffset assignment of LayoutLeft from LayoutStride  requires stride == 1" );
       }
@@ -1043,7 +1047,7 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft
   template< class DimRHS >
   KOKKOS_INLINE_FUNCTION
   constexpr ViewOffset(
-    const ViewOffset< DimRHS , Kokkos::LayoutLeft , void > & rhs ,
+    const ViewOffset< DimRHS , Kokkos::LayoutLeft , void > & ,
     const SubviewExtents< DimRHS::rank , dimension_type::rank > & sub )
     : m_dim( sub.range_extent(0), 0, 0, 0, 0, 0, 0, 0 )
     {
@@ -1228,14 +1232,14 @@ private:
 
     // If memory alignment is a multiple of the trivial scalar size then attempt to align.
     enum { align = 0 != TrivialScalarSize && 0 == mod ? div : 0 };
-    enum { div_ok = div ? div : 1 }; // To valid modulo zero in constexpr
+    enum { div_ok = (div != 0) ? div : 1 }; // To valid modulo zero in constexpr
 
     KOKKOS_INLINE_FUNCTION
     static constexpr size_t stride( size_t const N )
-      {
-        return ( align && ( Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align < N ) && ( N % div_ok ) )
-               ? N + align - ( N % div_ok ) : N ;
-      }
+    {
+      return ( (align != 0) && ((Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align) < N) && ((N % div_ok) != 0) )
+             ? N + align - ( N % div_ok ) : N ;
+    }
   };
 
 public:
@@ -1248,7 +1252,7 @@ public:
   template< unsigned TrivialScalarSize >
   KOKKOS_INLINE_FUNCTION
   constexpr ViewOffset
-    ( std::integral_constant const & padding_type_size
+    ( std::integral_constant const &
     , Kokkos::LayoutLeft const & arg_layout
     )
     : m_dim( arg_layout.dimension[0] , arg_layout.dimension[1]
@@ -1499,8 +1503,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight
   constexpr ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutLeft , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutRight and LayoutLeft are only compatible when rank == 1" );
+      static_assert(
+       ( DimRHS::rank == 0 &&
+         dimension_type::rank == 0 ) ||
+       ( DimRHS::rank == 1 &&
+         dimension_type::rank == 1 &&
+         dimension_type::rank_dynamic == 1 )
+      , "ViewOffset LayoutRight and LayoutLeft are only compatible when rank <= 1" );
     }
 
   template< class DimRHS >
@@ -1508,8 +1517,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight
   ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutStride , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutLeft/Right and LayoutStride are only compatible when rank == 1" );
+      static_assert(
+       ( DimRHS::rank == 0 &&
+         dimension_type::rank == 0 ) ||
+       ( DimRHS::rank == 1 &&
+         dimension_type::rank == 1 &&
+         dimension_type::rank_dynamic == 1 )
+      , "ViewOffset LayoutRight and LayoutString are only compatible when rank <= 1" );
       if ( rhs.m_stride.S0 != 1 ) {
         Kokkos::abort("Kokkos::Impl::ViewOffset assignment of LayoutLeft/Right from LayoutStride  requires stride == 1" );
       }
@@ -1707,12 +1721,12 @@ private:
 
     // If memory alignment is a multiple of the trivial scalar size then attempt to align.
     enum { align = 0 != TrivialScalarSize && 0 == mod ? div : 0 };
-    enum { div_ok = div ? div : 1 }; // To valid modulo zero in constexpr
+    enum { div_ok = (div != 0) ? div : 1 }; // To valid modulo zero in constexpr
 
     KOKKOS_INLINE_FUNCTION
     static constexpr size_t stride( size_t const N )
     {
-      return ( align && ( Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align < N ) && ( N % div_ok ) )
+      return ( (align != 0) && ((Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align) < N) && ((N % div_ok) != 0) )
              ? N + align - ( N % div_ok ) : N ;
     }
   };
@@ -1727,7 +1741,7 @@ public:
   template< unsigned TrivialScalarSize >
   KOKKOS_INLINE_FUNCTION
   constexpr ViewOffset
-    ( std::integral_constant const & padding_type_size
+    ( std::integral_constant const &
     , Kokkos::LayoutRight const & arg_layout
     )
     : m_dim( arg_layout.dimension[0] , arg_layout.dimension[1]
@@ -2225,13 +2239,12 @@ public:
     {}
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  ViewDataHandle provides the type of the 'data handle' which the view
@@ -2355,7 +2368,7 @@ struct ViewDataHandle< Traits ,
                           )>::type >
 {
   typedef typename Traits::value_type  value_type ;
-  typedef typename Traits::value_type * KOKKOS_ALIGN_PTR(KOKKOS_ALIGN_SIZE) handle_type ;
+  typedef typename Traits::value_type * KOKKOS_IMPL_ALIGN_PTR(KOKKOS_MEMORY_ALIGNMENT) handle_type ;
   typedef typename Traits::value_type & return_type ;
   typedef Kokkos::Impl::SharedAllocationTracker  track_type  ;
 
@@ -2363,7 +2376,7 @@ struct ViewDataHandle< Traits ,
   static handle_type assign( value_type * arg_data_ptr
                            , track_type const & /*arg_tracker*/ )
   {
-    if ( reinterpret_cast(arg_data_ptr) % KOKKOS_ALIGN_SIZE ) {
+    if ( reinterpret_cast(arg_data_ptr) % Impl::MEMORY_ALIGNMENT ) {
       Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute");
     }
     return handle_type( arg_data_ptr );
@@ -2373,7 +2386,7 @@ struct ViewDataHandle< Traits ,
   static handle_type assign( handle_type const arg_data_ptr
                            , size_t offset )
   {
-    if ( reinterpret_cast(arg_data_ptr+offset) % KOKKOS_ALIGN_SIZE ) {
+    if ( reinterpret_cast(arg_data_ptr+offset) % Impl::MEMORY_ALIGNMENT ) {
       Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute");
     }
     return handle_type( arg_data_ptr + offset );
@@ -2398,7 +2411,7 @@ struct ViewDataHandle< Traits ,
                           )>::type >
 {
   typedef typename Traits::value_type  value_type ;
-  typedef typename Traits::value_type * KOKKOS_RESTRICT KOKKOS_ALIGN_PTR(KOKKOS_ALIGN_SIZE) handle_type ;
+  typedef typename Traits::value_type * KOKKOS_RESTRICT KOKKOS_IMPL_ALIGN_PTR(KOKKOS_MEMORY_ALIGNMENT) handle_type ;
   typedef typename Traits::value_type & return_type ;
   typedef Kokkos::Impl::SharedAllocationTracker  track_type  ;
 
@@ -2406,7 +2419,7 @@ struct ViewDataHandle< Traits ,
   static handle_type assign( value_type * arg_data_ptr
                            , track_type const & /*arg_tracker*/ )
   {
-    if ( reinterpret_cast(arg_data_ptr) % KOKKOS_ALIGN_SIZE ) {
+    if ( reinterpret_cast(arg_data_ptr) % Impl::MEMORY_ALIGNMENT ) {
       Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute");
     }
     return handle_type( arg_data_ptr );
@@ -2416,19 +2429,18 @@ struct ViewDataHandle< Traits ,
   static handle_type assign( handle_type const arg_data_ptr
                            , size_t offset )
   {
-    if ( reinterpret_cast(arg_data_ptr+offset) % KOKKOS_ALIGN_SIZE ) {
+    if ( reinterpret_cast(arg_data_ptr+offset) % Impl::MEMORY_ALIGNMENT ) {
       Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute");
     }
     return handle_type( arg_data_ptr + offset );
   }
 };
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 //----------------------------------------------------------------------------
@@ -2451,8 +2463,9 @@ template< class ExecSpace , class ValueType >
 struct ViewValueFunctor< ExecSpace , ValueType , false /* is_scalar */ >
 {
   typedef Kokkos::RangePolicy< ExecSpace > PolicyType ;
+  typedef typename ExecSpace::execution_space Exec;
 
-  ExecSpace   space ;
+  Exec        space ;
   ValueType * ptr ;
   size_t      n ;
   bool        destroy ;
@@ -2597,6 +2610,9 @@ private:
 
 public:
 
+  typedef void printable_label_typedef;
+  enum { is_managed = Traits::is_managed };
+
   //----------------------------------------
   // Domain dimensions
 
@@ -2767,6 +2783,11 @@ public:
     , m_offset( std::integral_constant< unsigned , 0 >() , arg_layout )
     {}
 
+  /**\brief  Assign data */
+  KOKKOS_INLINE_FUNCTION
+  void assign_data( pointer_type arg_ptr )
+    { m_handle = handle_type( arg_ptr ); }
+
   //----------------------------------------
   /*  Allocate and construct mapped array.
    *  Allocate via shared allocation record and
@@ -2944,7 +2965,7 @@ public:
           Kokkos::abort("View Assignment: trying to assign runtime dimension to non matching compile time dimension.");
       }
       dst.m_offset = dst_offset_type( src.m_offset );
-      dst.m_handle = Kokkos::Experimental::Impl::ViewDataHandle< DstTraits >::assign( src.m_handle , src_track );
+      dst.m_handle = Kokkos::Impl::ViewDataHandle< DstTraits >::assign( src.m_handle , src_track );
     }
 };
 
@@ -3102,7 +3123,7 @@ public:
 
 //----------------------------------------------------------------------------
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -3151,6 +3172,77 @@ void view_error_operator_bounds
   view_error_operator_bounds(buf+n,len-n,map,args...);
 }
 
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+/* Check #3: is the View managed as determined by the MemoryTraits? */
+template< class MapType,
+  bool is_managed = (MapType::is_managed != 0) >
+struct OperatorBoundsErrorOnDevice;
+
+template< class MapType >
+struct OperatorBoundsErrorOnDevice< MapType, false > {
+KOKKOS_INLINE_FUNCTION
+static void run(MapType const&) {
+  Kokkos::abort("View bounds error");
+}
+};
+
+template< class MapType >
+struct OperatorBoundsErrorOnDevice< MapType, true > {
+KOKKOS_INLINE_FUNCTION
+static void run(MapType const& map) {
+  char const* const user_alloc_start = reinterpret_cast(map.data());
+  char const* const header_start = user_alloc_start - sizeof(SharedAllocationHeader);
+  SharedAllocationHeader const* const header =
+    reinterpret_cast(header_start);
+  char const* const label = header->label();
+  enum { LEN = 128 };
+  char msg[LEN];
+  char const* const first_part = "View bounds error of view ";
+  char* p = msg;
+  char* const end = msg + LEN - 1;
+  for (char const* p2 = first_part; (*p2 != '\0') && (p < end); ++p, ++p2) {
+    *p = *p2;
+  }
+  for (char const* p2 = label; (*p2 != '\0') && (p < end); ++p, ++p2) {
+    *p = *p2;
+  }
+  *p = '\0';
+  Kokkos::abort(msg);
+}
+};
+
+/* Check #2: does the ViewMapping have the printable_label_typedef defined?
+   See above that only the non-specialized standard-layout ViewMapping has
+   this defined by default.
+   The existence of this typedef indicates the existence of MapType::is_managed */
+template< class T, class Enable = void >
+struct has_printable_label_typedef : public std::false_type {};
+
+template
+struct has_printable_label_typedef<
+  T, typename enable_if_type::type>
+  : public std::true_type
+{};
+
+template< class MapType >
+KOKKOS_INLINE_FUNCTION
+void operator_bounds_error_on_device(
+    MapType const&,
+    std::false_type) {
+  Kokkos::abort("View bounds error");
+}
+
+template< class MapType >
+KOKKOS_INLINE_FUNCTION
+void operator_bounds_error_on_device(
+    MapType const& map,
+    std::true_type) {
+  OperatorBoundsErrorOnDevice< MapType >::run(map);
+}
+
+#endif // ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
 template< class MemorySpace , class MapType , class ... Args >
 KOKKOS_INLINE_FUNCTION
 void view_verify_operator_bounds
@@ -3166,7 +3258,17 @@ void view_verify_operator_bounds
     view_error_operator_bounds<0>( buffer + n , LEN - n , map , args ... );
     Kokkos::Impl::throw_runtime_exception(std::string(buffer));
 #else
-    Kokkos::abort("View bounds error");
+    /* Check #1: is there a SharedAllocationRecord?
+       (we won't use it, but if its not there then there isn't
+        a corresponding SharedAllocationHeader containing a label).
+       This check should cover the case of Views that don't
+       have the Unmanaged trait but were initialized by pointer. */
+    if (tracker.has_record()) {
+      operator_bounds_error_on_device(
+          map, has_printable_label_typedef());
+    } else {
+      Kokkos::abort("View bounds error");
+    }
 #endif
   }
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
index ecbcf72fe0..54d061a503 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -48,7 +48,6 @@
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 // View mapping for rank two tiled array
@@ -144,10 +143,10 @@ public:
 
   //----------------------------------------
 
-  ~ViewOffset() = default ;
-  KOKKOS_INLINE_FUNCTION ViewOffset() = default ;
-  KOKKOS_INLINE_FUNCTION ViewOffset( const ViewOffset & ) = default ;
-  KOKKOS_INLINE_FUNCTION ViewOffset & operator = ( const ViewOffset & ) = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~ViewOffset() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ViewOffset() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ViewOffset( const ViewOffset & ) = default ;
+  KOKKOS_FUNCTION_DEFAULTED ViewOffset & operator = ( const ViewOffset & ) = default ;
 
   template< unsigned TrivialScalarSize >
   KOKKOS_INLINE_FUNCTION
@@ -195,11 +194,9 @@ struct ViewMapping
 };
 
 } /* namespace Impl */
-} /* namespace Experimental */
 } /* namespace Kokkos */
 
 namespace Kokkos {
-namespace Experimental {
 
 template< typename T , unsigned N0 , unsigned N1 , class ... P >
 KOKKOS_INLINE_FUNCTION
@@ -217,7 +214,6 @@ tile_subview( const Kokkos::View,P...> &
     ( src , SrcLayout() , i_tile0 , i_tile1 );
 }
 
-} /* namespace Experimental */
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
index 55d7651eca..b8de8674d4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
@@ -48,6 +48,7 @@
 #include 
 
 #include 
+#include 
 #include 
 #include 
 
@@ -312,14 +313,18 @@ Sentinel::Sentinel()
   hwloc_get_cpubind( s_hwloc_topology , s_process_binding ,  HWLOC_CPUBIND_PROCESS );
 
   if ( hwloc_bitmap_iszero( s_process_binding ) ) {
-    std::cerr << "WARNING: Cannot detect process binding -- ASSUMING ALL processing units" << std::endl;
+    if (Kokkos::show_warnings() ) {
+      std::cerr << "WARNING: Cannot detect process binding -- ASSUMING ALL processing units" << std::endl;
+    }
     const int pu_depth = hwloc_get_type_depth( s_hwloc_topology, HWLOC_OBJ_PU );
     int num_pu = 1;
     if ( pu_depth != HWLOC_TYPE_DEPTH_UNKNOWN ) {
       num_pu = hwloc_get_nbobjs_by_depth( s_hwloc_topology, pu_depth );
     }
     else {
-      std::cerr << "WARNING: Cannot detect number of processing units -- ASSUMING 1 (serial)." << std::endl;
+      if (Kokkos::show_warnings() ) {
+        std::cerr << "WARNING: Cannot detect number of processing units -- ASSUMING 1 (serial)." << std::endl;
+      }
       num_pu = 1;
     }
     hwloc_bitmap_set_range( s_process_binding, 0, num_pu-1);
@@ -349,7 +354,7 @@ Sentinel::Sentinel()
 
       hwloc_bitmap_free( s_process_no_core_zero );
 
-      if ( ! ok ) {
+      if ( Kokkos::show_warnings() && ! ok ) {
         std::cerr << "WARNING: Kokkos::hwloc attempted and failed to move process off of core #0" << std::endl ;
       }
     }
@@ -503,8 +508,8 @@ Sentinel::Sentinel()
 
   hwloc_bitmap_free( proc_cpuset_location );
 
-  if ( ! symmetric ) {
-    std::cout << "Kokkos::hwloc WARNING: Using a symmetric subset of a non-symmetric core topology."
+  if ( Kokkos::show_warnings() && ! symmetric ) {
+    std::cerr << "Kokkos::hwloc WARNING: Using a symmetric subset of a non-symmetric core topology."
               << std::endl ;
   }
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
deleted file mode 100644
index 101b714fcd..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
+++ /dev/null
@@ -1,183 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include 
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-
-#include 
-
-#include 
-#include 
-
-/*--------------------------------------------------------------------------*/
-
-#if !defined( _WIN32 )
-  #if defined( KOKKOS_ENABLE_ASM )
-    #if defined( __arm__ ) || defined( __aarch64__ )
-      /* No-operation instruction to idle the thread. */
-      #define KOKKOS_INTERNAL_PAUSE
-    #else
-      /* Pause instruction to prevent excess processor bus usage */
-      #define KOKKOS_INTERNAL_PAUSE   asm volatile("pause\n":::"memory")
-    #endif
-    #define KOKKOS_INTERNAL_NOP2    asm volatile("nop\n" "nop\n")
-    #define KOKKOS_INTERNAL_NOP4    KOKKOS_INTERNAL_NOP2;  KOKKOS_INTERNAL_NOP2
-    #define KOKKOS_INTERNAL_NOP8    KOKKOS_INTERNAL_NOP4;  KOKKOS_INTERNAL_NOP4;
-    #define KOKKOS_INTERNAL_NOP16   KOKKOS_INTERNAL_NOP8;  KOKKOS_INTERNAL_NOP8;
-    #define KOKKOS_INTERNAL_NOP32   KOKKOS_INTERNAL_NOP16; KOKKOS_INTERNAL_NOP16;
-    namespace {
-    inline void kokkos_internal_yield( const unsigned i ) noexcept {
-      switch (Kokkos::Impl::bit_scan_reverse((i >> 2)+1u)) {
-      case 0u:  KOKKOS_INTERNAL_NOP2;  break;
-      case 1u:  KOKKOS_INTERNAL_NOP4;  break;
-      case 2u:  KOKKOS_INTERNAL_NOP8;  break;
-      case 3u:  KOKKOS_INTERNAL_NOP16; break;
-      default: KOKKOS_INTERNAL_NOP32;
-      }
-      KOKKOS_INTERNAL_PAUSE;
-    }
-    }
-  #else
-    #include 
-    namespace {
-    inline void kokkos_internal_yield( const unsigned ) noexcept {
-      sched_yield();
-    }
-    }
-  #endif
-#else // defined( _WIN32 )
-  #if defined ( KOKKOS_ENABLE_WINTHREAD )
-    #include 
-    namespace {
-    inline void kokkos_internal_yield( const unsigned ) noexcept {
-      Sleep(0);
-    }
-    }
-  #elif defined( _MSC_VER )
-    #define NOMINMAX
-    #include 
-    #include 
-    namespace {
-    inline void kokkos_internal_yield( const unsigned ) noexcept {
-      YieldProcessor();
-    }
-    }
-  #else
-    #define KOKKOS_INTERNAL_PAUSE   __asm__ __volatile__("pause\n":::"memory")
-    #define KOKKOS_INTERNAL_NOP2    __asm__ __volatile__("nop\n" "nop")
-    #define KOKKOS_INTERNAL_NOP4    KOKKOS_INTERNAL_NOP2;  KOKKOS_INTERNAL_NOP2
-    #define KOKKOS_INTERNAL_NOP8    KOKKOS_INTERNAL_NOP4;  KOKKOS_INTERNAL_NOP4;
-    #define KOKKOS_INTERNAL_NOP16   KOKKOS_INTERNAL_NOP8;  KOKKOS_INTERNAL_NOP8;
-    #define KOKKOS_INTERNAL_NOP32   KOKKOS_INTERNAL_NOP16; KOKKOS_INTERNAL_NOP16;
-    namespace {
-    inline void kokkos_internal_yield( const unsigned i ) noexcept {
-      switch (Kokkos::Impl::bit_scan_reverse((i >> 2)+1u)) {
-      case 0:  KOKKOS_INTERNAL_NOP2;  break;
-      case 1:  KOKKOS_INTERNAL_NOP4;  break;
-      case 2:  KOKKOS_INTERNAL_NOP8;  break;
-      case 3:  KOKKOS_INTERNAL_NOP16; break;
-      default: KOKKOS_INTERNAL_NOP32;
-      }
-      KOKKOS_INTERNAL_PAUSE;
-    }
-    }
-  #endif
-#endif
-
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-void spinwait_while_equal( volatile int32_t & flag , const int32_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value == flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-void spinwait_until_equal( volatile int32_t & flag , const int32_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value != flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-void spinwait_while_equal( volatile int64_t & flag , const int64_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value == flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-void spinwait_until_equal( volatile int64_t & flag , const int64_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value != flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-#else
-void KOKKOS_CORE_SRC_IMPL_SPINWAIT_PREVENT_LINK_ERROR() {}
-#endif
-
diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt
index 5d6f25ac95..83d617b9a6 100644
--- a/lib/kokkos/core/unit_test/CMakeLists.txt
+++ b/lib/kokkos/core/unit_test/CMakeLists.txt
@@ -2,7 +2,16 @@
 # Add test-only library for gtest to be reused by all the subpackages
 #
 
+IF(NOT KOKKOS_HAS_TRILINOS)
+  IF(KOKKOS_SEPARATE_LIBS)
+    set(TEST_LINK_TARGETS kokkoscore)
+  ELSE()
+    set(TEST_LINK_TARGETS kokkos)
+  ENDIF()
+ENDIF()
+
 SET(GTEST_SOURCE_DIR ${${PARENT_PACKAGE_NAME}_SOURCE_DIR}/tpls/gtest)
+SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DGTEST_HAS_PTHREAD=0")
 
 INCLUDE_DIRECTORIES(${GTEST_SOURCE_DIR})
 TRIBITS_ADD_LIBRARY(
@@ -49,6 +58,7 @@ IF(Kokkos_ENABLE_Serial)
       serial/TestSerial_SubView_c10.cpp
       serial/TestSerial_SubView_c11.cpp
       serial/TestSerial_SubView_c12.cpp
+      serial/TestSerial_SubView_c13.cpp
       serial/TestSerial_Team.cpp
       serial/TestSerial_TeamReductionScan.cpp
       serial/TestSerial_TeamScratch.cpp
@@ -57,10 +67,12 @@ IF(Kokkos_ENABLE_Serial)
       serial/TestSerial_ViewMapping_b.cpp
       serial/TestSerial_ViewMapping_subview.cpp
       serial/TestSerial_ViewOfClass.cpp
+      serial/TestSerial_Crs.cpp
+      serial/TestSerial_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -94,6 +106,7 @@ IF(Kokkos_ENABLE_Pthread)
       threads/TestThreads_SubView_c10.cpp
       threads/TestThreads_SubView_c11.cpp
       threads/TestThreads_SubView_c12.cpp
+      threads/TestThreads_SubView_c13.cpp
       threads/TestThreads_Team.cpp
       threads/TestThreads_TeamReductionScan.cpp
       threads/TestThreads_TeamScratch.cpp
@@ -102,10 +115,12 @@ IF(Kokkos_ENABLE_Pthread)
       threads/TestThreads_ViewMapping_b.cpp
       threads/TestThreads_ViewMapping_subview.cpp
       threads/TestThreads_ViewOfClass.cpp
+      threads/TestThreads_Crs.cpp
+      threads/TestThreads_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -139,6 +154,7 @@ IF(Kokkos_ENABLE_OpenMP)
       openmp/TestOpenMP_SubView_c10.cpp
       openmp/TestOpenMP_SubView_c11.cpp
       openmp/TestOpenMP_SubView_c12.cpp
+      openmp/TestOpenMP_SubView_c13.cpp
       openmp/TestOpenMP_Task.cpp
       openmp/TestOpenMP_Team.cpp
       openmp/TestOpenMP_TeamReductionScan.cpp
@@ -147,10 +163,13 @@ IF(Kokkos_ENABLE_OpenMP)
       openmp/TestOpenMP_ViewMapping_b.cpp
       openmp/TestOpenMP_ViewMapping_subview.cpp
       openmp/TestOpenMP_ViewOfClass.cpp
+      openmp/TestOpenMP_Crs.cpp
+      openmp/TestOpenMP_WorkGraph.cpp
+      openmp/TestOpenMP_UniqueToken.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -177,13 +196,14 @@ IF(Kokkos_ENABLE_Qthreads)
       qthreads/TestQthreads_SubView_c10.cpp
       qthreads/TestQthreads_SubView_c11.cpp
       qthreads/TestQthreads_SubView_c12.cpp
+      qthreads/TestQthreads_SubView_c13.cpp
       qthreads/TestQthreads_Team.cpp
       qthreads/TestQthreads_ViewAPI_a.cpp
       qthreads/TestQthreads_ViewAPI_b.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -228,6 +248,7 @@ IF(Kokkos_ENABLE_Cuda)
       cuda/TestCuda_SubView_c10.cpp
       cuda/TestCuda_SubView_c11.cpp
       cuda/TestCuda_SubView_c12.cpp
+      cuda/TestCuda_SubView_c13.cpp
       cuda/TestCuda_Task.cpp
       cuda/TestCuda_Team.cpp
       cuda/TestCuda_TeamReductionScan.cpp
@@ -237,10 +258,13 @@ IF(Kokkos_ENABLE_Cuda)
       cuda/TestCuda_ViewMapping_b.cpp
       cuda/TestCuda_ViewMapping_subview.cpp
       cuda/TestCuda_ViewOfClass.cpp
+      cuda/TestCuda_Crs.cpp
+      cuda/TestCuda_WorkGraph.cpp
+      cuda/TestCuda_UniqueToken.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
   )
 ENDIF()
 
@@ -253,10 +277,11 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
     default/TestDefaultDeviceType_b.cpp
     default/TestDefaultDeviceType_c.cpp
     default/TestDefaultDeviceType_d.cpp
+    default/TestDefaultDeviceTypeResize.cpp
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
 )
 
 foreach(INITTESTS_NUM RANGE 1 16)
@@ -266,7 +291,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
 )
 endforeach(INITTESTS_NUM)
 
@@ -276,5 +301,5 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
-    TESTONLYLIBS kokkos_gtest
+    TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS}
 )
diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile
index 41f192a486..ace6181ddf 100644
--- a/lib/kokkos/core/unit_test/Makefile
+++ b/lib/kokkos/core/unit_test/Makefile
@@ -10,6 +10,8 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm
+
 
 TEST_HEADERS = $(wildcard $(KOKKOS_PATH)/core/unit_test/*.hpp)
 TEST_HEADERS += $(wildcard $(KOKKOS_PATH)/core/unit_test/*/*.hpp)
@@ -25,7 +27,8 @@ endif
 
 CXXFLAGS = -O3
 LINK ?= $(CXX)
-LDFLAGS ?= -lpthread
+LDFLAGS ?=
+override LDFLAGS += -lpthread
 
 include $(KOKKOS_PATH)/Makefile.kokkos
 
@@ -54,6 +57,7 @@ else
 	OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o
 	OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o
 	OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o
+	OBJ_CUDA += TestCuda_SubView_c13.o
 endif
 	OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o
 	OBJ_CUDA += TestCuda_Complex.o
@@ -62,14 +66,68 @@ endif
 	OBJ_CUDA += TestCuda_TeamReductionScan.o
 	OBJ_CUDA += TestCuda_Other.o
 	OBJ_CUDA += TestCuda_MDRange.o
-	OBJ_CUDA += TestCuda_Task.o
+	OBJ_CUDA += TestCuda_Crs.o
+	OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o
 	OBJ_CUDA += TestCuda_Spaces.o
+	OBJ_CUDA += TestCuda_UniqueToken.o
 	
 	TARGETS += KokkosCore_UnitTest_Cuda
 
 	TEST_TARGETS += test-cuda
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+        OBJ_ROCM = UnitTestMainInit.o gtest-all.o
+        OBJ_ROCM += TestROCm_Init.o
+        OBJ_ROCM += TestROCm_Complex.o
+#        OBJ_ROCM += TestROCm_RangePolicy.o
+# rocm.range_scan locking up
+        OBJ_ROCM += TestROCm_AtomicOperations.o
+        OBJ_ROCM += TestROCm_Atomics.o
+# complex failing
+        OBJ_ROCM += TestROCm_AtomicViews.o
+        OBJ_ROCM += TestROCm_Other.o
+# rocm.memory_pool
+        OBJ_ROCM += TestROCm_Scan.o
+        OBJ_ROCM += TestROCm_SharedAlloc.o
+        OBJ_ROCM += TestROCm_SubView_a.o
+#        OBJ_ROCM += TestROCm_SubView_b.o
+# relies on host accessable device memory
+#        OBJ_ROCM += TestROCm_SubView_c01.o
+#        OBJ_ROCM += TestROCm_SubView_c02.o
+#        OBJ_ROCM += TestROCm_SubView_c03.o
+#        OBJ_ROCM += TestROCm_SubView_c04.o
+#        OBJ_ROCM += TestROCm_SubView_c05.o
+#        OBJ_ROCM += TestROCm_SubView_c06.o
+#        OBJ_ROCM += TestROCm_SubView_c07.o
+#        OBJ_ROCM += TestROCm_SubView_c08.o
+#        OBJ_ROCM += TestROCm_SubView_c09.o
+#        OBJ_ROCM += TestROCm_SubView_c10.o
+#        OBJ_ROCM += TestROCm_SubView_c11.o
+#        OBJ_ROCM += TestROCm_SubView_c12.o
+# all of the above use UVM or Host accessable memory
+#        OBJ_ROCM += TestROCm_Team.o
+# compile fails
+#        OBJ_ROCM += TestROCm_TeamReductionScan.o
+# compile fails
+#        OBJ_ROCM += TestROCm_TeamScratch.o
+# compile fails
+        OBJ_ROCM += TestROCm_ViewAPI_b.o
+#  test fail in view_api
+        OBJ_ROCM += TestROCm_ViewMapping_a.o
+        OBJ_ROCM += TestROCm_ViewMapping_b.o
+        OBJ_ROCM += TestROCm_ViewMapping_subview.o
+	OBJ_ROCM += TestROCmHostPinned_ViewAPI.o
+	OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o 
+	OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o 
+	OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o
+        OBJ_ROCM += TestROCm_ViewOfClass.o
+	OBJ_ROCM += TestROCm_Spaces.o
+     
+        TARGETS += KokkosCore_UnitTest_ROCm
+        TEST_TARGETS += test-rocm
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
 
 	OBJ_THREADS = UnitTestMainInit.o gtest-all.o
@@ -113,6 +171,7 @@ else
 	OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o
 	OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o
 	OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o
+	OBJ_OPENMP += TestOpenMP_SubView_c13.o
 endif
 	OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o
 	OBJ_OPENMP += TestOpenMP_Complex.o
@@ -121,7 +180,9 @@ endif
 	OBJ_OPENMP += TestOpenMP_TeamReductionScan.o
 	OBJ_OPENMP += TestOpenMP_Other.o
 	OBJ_OPENMP += TestOpenMP_MDRange.o
-	OBJ_OPENMP += TestOpenMP_Task.o
+	OBJ_OPENMP += TestOpenMP_Crs.o
+	OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o
+	OBJ_OPENMP += TestOpenMP_UniqueToken.o
 	
 	TARGETS += KokkosCore_UnitTest_OpenMP
 
@@ -200,6 +261,7 @@ else
         OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
         OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
         OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
+        OBJ_SERIAL += TestSerial_SubView_c13.o
 endif
         OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o
         OBJ_SERIAL += TestSerial_Complex.o
@@ -207,8 +269,12 @@ endif
         OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o
         OBJ_SERIAL += TestSerial_TeamReductionScan.o
         OBJ_SERIAL += TestSerial_Other.o
+        #HCC_WORKAROUND
+        ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
         OBJ_SERIAL += TestSerial_MDRange.o
-        OBJ_SERIAL += TestSerial_Task.o
+        endif
+        OBJ_SERIAL += TestSerial_Crs.o
+        OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o
 	
 	TARGETS += KokkosCore_UnitTest_Serial
 
@@ -221,8 +287,10 @@ TEST_TARGETS += test-hwloc
 
 OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o
 ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
   OBJ_DEFAULT += TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o
 endif
+endif
 
 TARGETS += KokkosCore_UnitTest_Default
 TEST_TARGETS += test-default
@@ -237,6 +305,9 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS}
 KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda
 
+KokkosCore_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_ROCm
+
 KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Threads
 
@@ -259,7 +330,7 @@ KokkosCore_UnitTest_HWLOC: $(OBJ_HWLOC) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HWLOC
 
 KokkosCore_UnitTest_AllocationTracker: $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(EXTRA_PATH) $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LIBS) $( $(KOKKOS_LDFLAGS) $(LDFLAGS)LIB) -o KokkosCore_UnitTest_AllocationTracker
+	$(LINK) $(EXTRA_PATH) $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LIBS) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(LIB) -o KokkosCore_UnitTest_AllocationTracker
 
 KokkosCore_UnitTest_Default: $(OBJ_DEFAULT) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_DEFAULT) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Default
@@ -270,6 +341,9 @@ ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDe
 test-cuda: KokkosCore_UnitTest_Cuda
 	./KokkosCore_UnitTest_Cuda
 
+test-rocm: KokkosCore_UnitTest_ROCm
+	./KokkosCore_UnitTest_ROCm
+
 test-threads: KokkosCore_UnitTest_Threads
 	./KokkosCore_UnitTest_Threads
 
diff --git a/lib/kokkos/core/unit_test/TestAggregate.hpp b/lib/kokkos/core/unit_test/TestAggregate.hpp
index 6896a27bfb..87440c36be 100644
--- a/lib/kokkos/core/unit_test/TestAggregate.hpp
+++ b/lib/kokkos/core/unit_test/TestAggregate.hpp
@@ -58,7 +58,7 @@ template< class DeviceType >
 void TestViewAggregate()
 {
   typedef Kokkos::Array< double, 32 >  value_type;
-  typedef Kokkos::Experimental::Impl::ViewDataAnalysis< value_type *, Kokkos::LayoutLeft, value_type > analysis_1d;
+  typedef Kokkos::Impl::ViewDataAnalysis< value_type *, Kokkos::LayoutLeft, value_type > analysis_1d;
 
   static_assert( std::is_same< typename analysis_1d::specialize, Kokkos::Array<> >::value, "" );
 
diff --git a/lib/kokkos/core/unit_test/TestAtomic.hpp b/lib/kokkos/core/unit_test/TestAtomic.hpp
index e61d5e730c..fffe6b4699 100644
--- a/lib/kokkos/core/unit_test/TestAtomic.hpp
+++ b/lib/kokkos/core/unit_test/TestAtomic.hpp
@@ -467,6 +467,7 @@ TEST_F( TEST_CATEGORY, atomics )
   ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 3 ) ) );
 
 #ifndef KOKKOS_ENABLE_OPENMPTARGET
+#ifndef KOKKOS_ENABLE_ROCM
   ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex, TEST_EXECSPACE >( 100, 1 ) ) );
   ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex, TEST_EXECSPACE >( 100, 2 ) ) );
   ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex, TEST_EXECSPACE >( 100, 3 ) ) );
@@ -475,6 +476,7 @@ TEST_F( TEST_CATEGORY, atomics )
   ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 2 ) ) );
   ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 3 ) ) );
 #endif
+#endif
 }
 
 
diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
index fddcc4a2e6..f0391134ba 100644
--- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
+++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
@@ -43,6 +43,19 @@
 
 #include 
 
+#if defined(KOKKOS_ENABLE_CUDA) && \
+    ( !defined(KOKKOS_ENABLE_CUDA_LAMBDA) || \
+      (  ( defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_OPENMP) ) && \
+         (  (CUDA_VERSION < 8000) && defined( __NVCC__ ))))
+  #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA)
+    #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA shouldn't be defined"
+  #endif
+#else
+  #if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA)
+    #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA should be defined"
+  #endif
+#endif
+
 #define KOKKOS_PRAGMA_UNROLL(a)
 
 namespace TestCompilerMacros {
diff --git a/lib/kokkos/core/unit_test/TestComplex.hpp b/lib/kokkos/core/unit_test/TestComplex.hpp
index 36f05612e0..b5f7e2b6ec 100644
--- a/lib/kokkos/core/unit_test/TestComplex.hpp
+++ b/lib/kokkos/core/unit_test/TestComplex.hpp
@@ -71,11 +71,13 @@ struct TestComplexConstruction {
     ASSERT_FLOAT_EQ(h_results(7).real(),7.5);  ASSERT_FLOAT_EQ(h_results(7).imag(),0.0);
     ASSERT_FLOAT_EQ(h_results(8).real(),double(8));  ASSERT_FLOAT_EQ(h_results(8).imag(),0.0);
 
+#ifndef KOKKOS_ENABLE_ROCM
     Kokkos::complex a(1.5,2.5),b(3.25,5.25),r_kk;
     std::complex sa(a),sb(3.25,5.25),r;
     r = a; r_kk = a;         ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
     r = sb*a; r_kk = b*a;    ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
     r = sa; r_kk = a;        ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+#endif
 
   }
 
@@ -114,7 +116,7 @@ struct TestComplexBasicMath {
   typename Kokkos::View*,ExecSpace>::HostMirror h_results;
 
   void testit () {
-    d_results = Kokkos::View*,ExecSpace>("TestComplexBasicMath",20);
+    d_results = Kokkos::View*,ExecSpace>("TestComplexBasicMath",24);
     h_results = Kokkos::create_mirror_view(d_results);
 
     Kokkos::parallel_for(Kokkos::RangePolicy(0,1), *this);
@@ -125,6 +127,7 @@ struct TestComplexBasicMath {
     std::complex b(3.25,5.75);
     std::complex d(1.0,2.0);
     double c = 9.3;
+    int e = 2;
 
     std::complex r;
     r = a+b; ASSERT_FLOAT_EQ(h_results(0).real(),  r.real()); ASSERT_FLOAT_EQ(h_results(0).imag(),  r.imag());
@@ -147,6 +150,12 @@ struct TestComplexBasicMath {
     r = c-a; ASSERT_FLOAT_EQ(h_results(17).real(), r.real()); ASSERT_FLOAT_EQ(h_results(17).imag(), r.imag());
     r = c*a; ASSERT_FLOAT_EQ(h_results(18).real(), r.real()); ASSERT_FLOAT_EQ(h_results(18).imag(), r.imag());
     r = c/a; ASSERT_FLOAT_EQ(h_results(19).real(), r.real()); ASSERT_FLOAT_EQ(h_results(19).imag(), r.imag());
+
+    r = a; 
+    /* r = a+e; */ ASSERT_FLOAT_EQ(h_results(20).real(),  r.real()+e); ASSERT_FLOAT_EQ(h_results(20).imag(),  r.imag());
+    /* r = a-e; */ ASSERT_FLOAT_EQ(h_results(21).real(),  r.real()-e); ASSERT_FLOAT_EQ(h_results(21).imag(),  r.imag());
+    /* r = a*e; */ ASSERT_FLOAT_EQ(h_results(22).real(),  r.real()*e); ASSERT_FLOAT_EQ(h_results(22).imag(),  r.imag()*e);
+    /* r = a/e; */ ASSERT_FLOAT_EQ(h_results(23).real(),  r.real()/2); ASSERT_FLOAT_EQ(h_results(23).imag(),  r.imag()/e);
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -158,7 +167,8 @@ struct TestComplexBasicMath {
     d_results(1) = a-b;
     d_results(2) = a*b;
     d_results(3) = a/b;
-    d_results(4) = Kokkos::complex(1.0,2.0);
+    d_results(4).real(1.0);
+    d_results(4).imag(2.0);
     d_results(4) += a;
     d_results(5) = Kokkos::complex(1.0,2.0);
     d_results(5) -= a;
@@ -173,7 +183,8 @@ struct TestComplexBasicMath {
     d_results(9) = a-c;
     d_results(10) = a*c;
     d_results(11) = a/c;
-    d_results(12) = Kokkos::complex(1.0,2.0);
+    d_results(12).real(1.0);
+    d_results(12).imag(2.0);
     d_results(12) += c;
     d_results(13) = Kokkos::complex(1.0,2.0);
     d_results(13) -= c;
@@ -188,6 +199,12 @@ struct TestComplexBasicMath {
     d_results(17) = c-a;
     d_results(18) = c*a;
     d_results(19) = c/a;
+
+    int e = 2;
+    d_results(20) = a+e;
+    d_results(21) = a-e;
+    d_results(22) = a*e;
+    d_results(23) = a/e;
   }
 };
 
diff --git a/lib/kokkos/core/unit_test/TestCrs.hpp b/lib/kokkos/core/unit_test/TestCrs.hpp
new file mode 100644
index 0000000000..50811fb8a9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestCrs.hpp
@@ -0,0 +1,98 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+namespace Test {
+
+namespace {
+
+template< class ExecSpace >
+struct CountFillFunctor {
+  KOKKOS_INLINE_FUNCTION
+  std::int32_t operator()(std::int32_t row, std::int32_t* fill) const {
+    auto n = (row % 4) + 1;
+    if (fill) {
+      for (std::int32_t j = 0; j < n; ++j) {
+        fill[j] = j + 1;
+      }
+    }
+    return n;
+  }
+};
+
+template< class ExecSpace >
+void test_count_fill(std::int32_t nrows) {
+  Kokkos::Crs graph;
+  Kokkos::count_and_fill_crs(graph, nrows, CountFillFunctor());
+  ASSERT_EQ(graph.numRows(), nrows);
+  auto row_map = Kokkos::create_mirror_view(graph.row_map);
+  Kokkos::deep_copy(row_map, graph.row_map);
+  auto entries = Kokkos::create_mirror_view(graph.entries);
+  Kokkos::deep_copy(entries, graph.entries);
+  for (std::int32_t row = 0; row < nrows; ++row) {
+    auto n = (row % 4) + 1;
+    ASSERT_EQ(row_map(row + 1) - row_map(row), n);
+    for (std::int32_t j = 0; j < n; ++j) {
+      ASSERT_EQ(entries(row_map(row) + j), j + 1);
+    }
+  }
+}
+
+} // anonymous namespace
+
+TEST_F( TEST_CATEGORY, crs_count_fill )
+{
+  test_count_fill(0);
+  test_count_fill(1);
+  test_count_fill(2);
+  test_count_fill(3);
+  test_count_fill(13);
+  test_count_fill(100);
+  test_count_fill(1000);
+  test_count_fill(10000);
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
index 401da58a58..68864c8d66 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
+++ b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
@@ -186,6 +186,21 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) {
   // Figure out the number of threads the HostSpace ExecutionSpace should have initialized to.
   int expected_nthreads = argstruct.num_threads;
 
+#ifdef KOKKOS_ENABLE_OPENMP
+  if ( std::is_same< Kokkos::HostSpace::execution_space, Kokkos::OpenMP >::value ) {
+    // use openmp default num threads
+    if ( expected_nthreads < 0 || ( expected_nthreads == 0 && !Kokkos::hwloc::available() ) ) {
+      expected_nthreads = omp_get_max_threads();
+    }
+    // use hwloc if available
+    else if ( expected_nthreads == 0 && Kokkos::hwloc::available() ) {
+      expected_nthreads = Kokkos::hwloc::get_available_numa_count()
+                        * Kokkos::hwloc::get_available_cores_per_numa()
+                        * Kokkos::hwloc::get_available_threads_per_core();
+    }
+  }
+#endif
+
   if ( expected_nthreads < 1 ) {
     if ( Kokkos::hwloc::available() ) {
       expected_nthreads = Kokkos::hwloc::get_available_numa_count()
@@ -193,12 +208,6 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) {
                         * Kokkos::hwloc::get_available_threads_per_core();
     }
     else {
-#ifdef KOKKOS_ENABLE_OPENMP
-      if ( std::is_same< Kokkos::HostSpace::execution_space, Kokkos::OpenMP >::value ) {
-        expected_nthreads = omp_get_max_threads();
-      }
-      else
-#endif
         expected_nthreads = 1;
     }
 
diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp
index 091591bcbf..b84b13be7c 100644
--- a/lib/kokkos/core/unit_test/TestMDRange.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange.hpp
@@ -51,6 +51,180 @@ namespace Test {
 
 namespace {
 
+template 
+struct TestMDRange_ReduceArray_2D {
+
+  using DataType       = int;
+  using ViewType_2     = typename Kokkos::View< DataType**, ExecSpace >;
+  using HostViewType_2 = typename ViewType_2::HostMirror;
+
+  ViewType_2 input_view;
+
+  using scalar_type = double;
+  using value_type = scalar_type[];
+  const unsigned value_count;
+
+  TestMDRange_ReduceArray_2D( const int N0, const int N1, const unsigned array_size ) 
+    : input_view( "input_view", N0, N1 ) 
+    , value_count( array_size )
+  {}
+
+  KOKKOS_INLINE_FUNCTION
+  void init( scalar_type dst[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+      dst[i] = 0.0;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile scalar_type dst[],
+             const volatile scalar_type src[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+        dst[i] += src[i];
+    }
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j ) const
+  {
+    input_view( i, j ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, value_type lsum ) const
+  {
+    lsum[0] += input_view( i, j ) * 2; //+=6 each time if InitTag => N0*N1*6
+    lsum[1] += input_view( i, j ) ;    //+=3 each time if InitTag => N0*N1*3
+  }
+
+  // tagged operators
+  struct InitTag {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j ) const
+  {
+    input_view( i, j ) = 3;
+  }
+
+  static void test_arrayreduce2( const int N0, const int N1 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType, InitTag > range_type_init;
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type_init range_init( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
+      range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
+
+      const unsigned array_size = 2;
+
+      TestMDRange_ReduceArray_2D functor( N0, N1, array_size );
+
+      parallel_for( range_init, functor ); // Init the view to 3's
+
+      double sums[ array_size ];
+      parallel_reduce( range, functor, sums );
+
+      // Check output
+      //printf("Array Reduce result. N0 = %d  N1 = %d  N0*N1 = %d  sums[0] = %lf  sums[1] = %lf \n", N0, N1, N0*N1, sums[0], sums[1]);
+
+      ASSERT_EQ( sums[0], 6 * N0 * N1 );
+      ASSERT_EQ( sums[1], 3 * N0 * N1 );
+    }
+  }
+};
+
+template 
+struct TestMDRange_ReduceArray_3D {
+
+  using DataType       = int;
+  using ViewType_3     = typename Kokkos::View< DataType***, ExecSpace >;
+  using HostViewType_3 = typename ViewType_3::HostMirror;
+
+  ViewType_3 input_view;
+
+  using scalar_type = double;
+  using value_type = scalar_type[];
+  const unsigned value_count;
+
+  TestMDRange_ReduceArray_3D( const int N0, const int N1, const int N2, const unsigned array_size ) 
+    : input_view( "input_view", N0, N1, N2 ) 
+    , value_count( array_size )
+  {}
+
+  KOKKOS_INLINE_FUNCTION
+  void init( scalar_type dst[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+      dst[i] = 0.0;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile scalar_type dst[],
+             const volatile scalar_type src[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+        dst[i] += src[i];
+    }
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k ) const
+  {
+    input_view( i, j, k ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, value_type lsum ) const
+  {
+    lsum[0] += input_view( i, j, k ) * 2; //+=6 each time if InitTag => N0*N1*N2*6
+    lsum[1] += input_view( i, j, k ) ;    //+=3 each time if InitTag => N0*N1*N2*3
+  }
+
+  // tagged operators
+  struct InitTag {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k ) const
+  {
+    input_view( i, j, k ) = 3;
+  }
+
+  static void test_arrayreduce3( const int N0, const int N1, const int N2 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType, InitTag > range_type_init;
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type_init range_init( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
+      range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
+
+      const unsigned array_size = 2;
+
+      TestMDRange_ReduceArray_3D functor( N0, N1, N2, array_size );
+
+      parallel_for( range_init, functor ); // Init the view to 3's
+
+      double sums[ array_size ];
+      parallel_reduce( range, functor, sums );
+
+      ASSERT_EQ( sums[0], 6 * N0 * N1 * N2 );
+      ASSERT_EQ( sums[1], 3 * N0 * N1 * N2 );
+    }
+  }
+};
+
+
 template 
 struct TestMDRange_2D {
   using DataType     = int;
@@ -58,6 +232,7 @@ struct TestMDRange_2D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_2D( const DataType N0, const DataType N1 ) : input_view( "input_view", N0, N1 ) {}
 
@@ -68,7 +243,7 @@ struct TestMDRange_2D {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const int i, const int j, double &lsum ) const
+  void operator()( const int i, const int j, value_type &lsum ) const
   {
     lsum += input_view( i, j ) * 2;
   }
@@ -81,6 +256,13 @@ struct TestMDRange_2D {
     input_view( i, j ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, value_type &lsum ) const
+  {
+    lsum += input_view( i, j ) * 3;
+  }
+
   static void test_reduce2( const int N0, const int N1 )
   {
     using namespace Kokkos::Experimental;
@@ -94,13 +276,87 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
 
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      int s0 = 1;
+      int s1 = 1;
+      range_type range( {{ s0, s1 }}, {{ N0, N1 }}, {{ 3, 3 }} );
+
+      TestMDRange_2D functor( N0, N1 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * (N0 - s0) * (N1 - s1) );
+    }
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0 }}, {{ N0, N1 }}, {{ 3, 3 }} );
+
+      TestMDRange_2D functor( N0, N1 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 2, 4 } } );
+
+      TestMDRange_2D functor( N0, N1 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      {
+        if ( h_view( i, j ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_for3; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 );
+    }
+
     {
       typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2, Iterate::Default, Iterate::Default>, Kokkos::IndexType > range_type;
       typedef typename range_type::tile_type tile_type;
@@ -110,9 +366,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -126,9 +382,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -142,9 +398,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -158,9 +414,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -174,9 +430,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -191,17 +447,19 @@ struct TestMDRange_2D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
+      const int s0 = 1;
+      const int s1 = 1;
+      range_type range( point_type{ { s0, s1 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
 
       int counter = 0;
-      for ( int i = 0; i < N0; ++i )
-      for ( int j = 0; j < N1; ++j )
+      for ( int i = s0; i < N0; ++i )
+      for ( int j = s1; j < N1; ++j )
       {
         if ( h_view( i, j ) != 3 ) {
           ++counter;
@@ -209,7 +467,7 @@ struct TestMDRange_2D {
       }
 
       if ( counter != 0 ) {
-        printf( "Default Layouts + InitTag op(): Errors in test_for2; mismatches = %d\n\n", counter );
+        printf( "Offset Start + Default Layouts + InitTag op(): Errors in test_for2; mismatches = %d\n\n", counter );
       }
 
       ASSERT_EQ( counter, 0 );
@@ -223,7 +481,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -251,7 +509,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -280,7 +538,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -309,7 +567,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 4, 4 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -338,7 +596,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -367,7 +625,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 7, 7 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -396,7 +654,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 16, 16 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -425,7 +683,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 5, 16 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -445,6 +703,7 @@ struct TestMDRange_2D {
 
       ASSERT_EQ( counter, 0 );
     }
+
   } // end test_for2
 }; // MDRange_2D
 
@@ -455,6 +714,7 @@ struct TestMDRange_3D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_3D( const DataType N0, const DataType N1, const DataType N2 ) : input_view( "input_view", N0, N1, N2 ) {}
 
@@ -478,6 +738,13 @@ struct TestMDRange_3D {
     input_view( i, j, k ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k ) * 3;
+  }
+
   static void test_reduce3( const int N0, const int N1, const int N2 )
   {
     using namespace Kokkos::Experimental;
@@ -487,16 +754,92 @@ struct TestMDRange_3D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      range_type range( point_type{ { s0, s1, s2 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (N0 - s0) * (N1 - s1) * (N2 - s2) );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0 }}, {{ N0, N1, N2 }}, {{ 3, 3, 3 }} );
+
+      TestMDRange_3D functor( N0, N1, N2 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0 }}, {{ N0, N1, N2 }}, {{ 3, 3, 3 }} );
+
+      TestMDRange_3D functor( N0, N1, N2 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 2, 4, 6 } } );
+
+      TestMDRange_3D functor( N0, N1, N2 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      {
+        if ( h_view( i, j, k ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_for3; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 );
+    }
 
     {
       typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3, Iterate::Default, Iterate::Default >, Kokkos::IndexType > range_type;
@@ -507,9 +850,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -523,9 +866,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -539,9 +882,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -555,9 +898,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -571,9 +914,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -590,7 +933,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -617,18 +960,21 @@ struct TestMDRange_3D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      range_type range( point_type{ { s0, s1, s2 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
 
       int counter = 0;
-      for ( int i = 0; i < N0; ++i )
-      for ( int j = 0; j < N1; ++j )
-      for ( int k = 0; k < N2; ++k )
+      for ( int i = s0; i < N0; ++i )
+      for ( int j = s1; j < N1; ++j )
+      for ( int k = s2; k < N2; ++k )
       {
         if ( h_view( i, j, k ) != 3 ) {
           ++counter;
@@ -636,7 +982,7 @@ struct TestMDRange_3D {
       }
 
       if ( counter != 0 ) {
-        printf( "Defaults + InitTag op(): Errors in test_for3; mismatches = %d\n\n", counter );
+        printf( "Offset Start + Defaults + InitTag op(): Errors in test_for3; mismatches = %d\n\n", counter );
       }
 
       ASSERT_EQ( counter, 0 );
@@ -651,7 +997,7 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -681,7 +1027,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -711,7 +1057,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 2, 4, 2 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -741,7 +1087,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 5, 7 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -771,7 +1117,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 8, 8, 8 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -801,7 +1147,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 2, 4, 2 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -832,6 +1178,7 @@ struct TestMDRange_4D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_4D( const DataType N0, const DataType N1, const DataType N2, const DataType N3 ) : input_view( "input_view", N0, N1, N2, N3 ) {}
 
@@ -855,6 +1202,195 @@ struct TestMDRange_4D {
     input_view( i, j, k, l ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, const int l, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k, l ) * 3;
+  }
+
+  static void test_reduce4( const int N0, const int N1, const int N2, const int N3 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      int s3 = 1;
+      range_type range( point_type{ { s0, s1, s2, s3 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 3, 3, 3, 3 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (N0 - s0) * (N1 - s1) * (N2 - s2) * (N3 - s3) );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0 }}, {{ N0, N1, N2, N3 }}, {{ 3, 3, 3, 3 }} );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0 }}, {{ N0, N1, N2, N3 }}, {{ 3, 3, 3, 3 }} );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      for ( int l = 0; l < N3; ++l )
+      {
+        if ( h_view( i, j, k, l ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_reduce4 parallel_for init; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Default, Iterate::Default >, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Left, Iterate::Left>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Left, Iterate::Right>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Right, Iterate::Left>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Right, Iterate::Right>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+  } // end test_reduce
+
+
+
   static void test_for4( const int N0, const int N1, const int N2, const int N3 )
   {
     using namespace Kokkos::Experimental;
@@ -866,7 +1402,7 @@ struct TestMDRange_4D {
       range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } } );
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -894,19 +1430,23 @@ struct TestMDRange_4D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 3, 11, 3, 3 } } );
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      int s3 = 1;
+      range_type range( point_type{ { s0, s1, s2, s3 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 3, 11, 3, 3 } } );
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
 
       int counter = 0;
-      for ( int i = 0; i < N0; ++i )
-      for ( int j = 0; j < N1; ++j )
-      for ( int k = 0; k < N2; ++k )
-      for ( int l = 0; l < N3; ++l )
+      for ( int i = s0; i < N0; ++i )
+      for ( int j = s1; j < N1; ++j )
+      for ( int k = s2; k < N2; ++k )
+      for ( int l = s3; l < N3; ++l )
       {
         if ( h_view( i, j, k, l ) != 3 ) {
           ++counter;
@@ -914,7 +1454,7 @@ struct TestMDRange_4D {
       }
 
       if ( counter != 0 ) {
-        printf("Defaults +m_tile > m_upper dim2 InitTag op(): Errors in test_for4; mismatches = %d\n\n",counter);
+        printf("Offset Start + Defaults +m_tile > m_upper dim2 InitTag op(): Errors in test_for4; mismatches = %d\n\n",counter);
       }
 
       ASSERT_EQ( counter, 0 );
@@ -929,7 +1469,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -961,7 +1501,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -993,7 +1533,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1025,7 +1565,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1057,7 +1597,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1089,7 +1629,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1121,6 +1661,7 @@ struct TestMDRange_5D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_5D( const DataType N0, const DataType N1, const DataType N2, const DataType N3, const DataType N4 ) : input_view( "input_view", N0, N1, N2, N3, N4 ) {}
 
@@ -1131,7 +1672,7 @@ struct TestMDRange_5D {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const int i, const int j, const int k, const int l, const int m, double &lsum ) const
+  void operator()( const int i, const int j, const int k, const int l, const int m, value_type &lsum ) const
   {
     lsum += input_view( i, j, k, l, m ) * 2;
   }
@@ -1144,6 +1685,115 @@ struct TestMDRange_5D {
     input_view( i, j, k, l, m ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, const int l, const int m, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k, l, m ) * 3;
+  }
+
+  static void test_reduce5( const int N0, const int N1, const int N2, const int N3, const int N4 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      int s3 = 1;
+      int s4 = 1;
+      range_type range( point_type{ { s0, s1, s2, s3, s4 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 3, 3, 3, 3, 3 } } );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (N0 - s0) * (N1 - s1) * (N2 - s2) * (N3 - s3) * (N4 - s4) );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4 }}, {{ 3, 3, 3, 3, 3 }} );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 );
+    }
+
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4 }}, {{ 3, 3, 3, 3, 3 }} );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 2, 4, 6, 2, 2 } } );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      for ( int l = 0; l < N3; ++l )
+      for ( int m = 0; m < N4; ++m )
+      {
+        if ( h_view( i, j, k, l, m ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_reduce5 parallel_for init; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 * N3 * N4 );
+    }
+  }
+
   static void test_for5( const int N0, const int N1, const int N2, const int N3, const int N4 )
   {
     using namespace Kokkos::Experimental;
@@ -1155,7 +1805,7 @@ struct TestMDRange_5D {
       range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } } );
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1184,20 +1834,25 @@ struct TestMDRange_5D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 3, 3, 3, 3, 7 } } );
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      int s3 = 1;
+      int s4 = 1;
+      range_type range( point_type{ { s0, s1, s2, s3, s4 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 3, 3, 3, 3, 5 } } );
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
 
       int counter = 0;
-      for ( int i = 0; i < N0; ++i )
-      for ( int j = 0; j < N1; ++j )
-      for ( int k = 0; k < N2; ++k )
-      for ( int l = 0; l < N3; ++l )
-      for ( int m = 0; m < N4; ++m )
+      for ( int i = s0; i < N0; ++i )
+      for ( int j = s1; j < N1; ++j )
+      for ( int k = s2; k < N2; ++k )
+      for ( int l = s3; l < N3; ++l )
+      for ( int m = s4; m < N4; ++m )
       {
         if ( h_view( i, j, k, l, m ) != 3 ) {
           ++counter;
@@ -1205,7 +1860,7 @@ struct TestMDRange_5D {
       }
 
       if ( counter != 0 ) {
-        printf( "Defaults + InitTag op(): Errors in test_for5; mismatches = %d\n\n", counter );
+        printf( "Offset Start + Defaults + InitTag op(): Errors in test_for5; mismatches = %d\n\n", counter );
       }
 
       ASSERT_EQ( counter, 0 );
@@ -1220,7 +1875,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1253,7 +1908,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1286,7 +1941,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1319,7 +1974,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1352,7 +2007,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1385,7 +2040,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1418,6 +2073,7 @@ struct TestMDRange_6D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_6D( const DataType N0, const DataType N1, const DataType N2, const DataType N3, const DataType N4, const DataType N5 ) : input_view( "input_view", N0, N1, N2, N3, N4, N5 ) {}
 
@@ -1428,7 +2084,7 @@ struct TestMDRange_6D {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const int i, const int j, const int k, const int l, const int m, const int n, double &lsum ) const
+  void operator()( const int i, const int j, const int k, const int l, const int m, const int n, value_type &lsum ) const
   {
     lsum += input_view( i, j, k, l, m, n ) * 2;
   }
@@ -1441,6 +2097,117 @@ struct TestMDRange_6D {
     input_view( i, j, k, l, m, n ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, const int l, const int m, const int n, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k, l, m, n ) * 3;
+  }
+
+  static void test_reduce6( const int N0, const int N1, const int N2, const int N3, const int N4, const int N5 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      int s3 = 1;
+      int s4 = 1;
+      int s5 = 1;
+      range_type range( point_type{ { s0, s1, s2, s3, s4, s5 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 3, 3, 3, 3, 3, 2 } } );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (N0 - s0) * (N1 - s1) * (N2 - s2) * (N3 - s3) * (N4 - s4) * (N5 - s5) );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4, N5 }}, {{ 3, 3, 3, 3, 3, 2 }} );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4, N5 }}, {{ 3, 3, 3, 3, 3, 2 }} );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 2, 4, 6, 2, 2, 2 } } );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      for ( int l = 0; l < N3; ++l )
+      for ( int m = 0; m < N4; ++m )
+      for ( int n = 0; n < N5; ++n )
+      {
+        if ( h_view( i, j, k, l, m, n ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_reduce6 parallel_for init; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+  }
+
   static void test_for6( const int N0, const int N1, const int N2, const int N3, const int N4, const int N5 )
   {
     using namespace Kokkos::Experimental;
@@ -1452,7 +2219,7 @@ struct TestMDRange_6D {
       range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } } );
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1482,21 +2249,27 @@ struct TestMDRange_6D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 3, 3, 3, 3, 2, 3 } } ); //tile dims 3,3,3,3,3,3 more than cuda can handle with debugging
+      int s0 = 1;
+      int s1 = 1;
+      int s2 = 1;
+      int s3 = 1;
+      int s4 = 1;
+      int s5 = 1;
+      range_type range( point_type{ { s0, s1, s2, s3, s4, s5 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 3, 3, 3, 3, 2, 3 } } ); //tile dims 3,3,3,3,3,3 more than cuda can handle with debugging
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
 
       int counter = 0;
-      for ( int i = 0; i < N0; ++i )
-      for ( int j = 0; j < N1; ++j )
-      for ( int k = 0; k < N2; ++k )
-      for ( int l = 0; l < N3; ++l )
-      for ( int m = 0; m < N4; ++m )
-      for ( int n = 0; n < N5; ++n )
+      for ( int i = s0; i < N0; ++i )
+      for ( int j = s1; j < N1; ++j )
+      for ( int k = s2; k < N2; ++k )
+      for ( int l = s3; l < N3; ++l )
+      for ( int m = s4; m < N4; ++m )
+      for ( int n = s5; n < N5; ++n )
       {
         if ( h_view( i, j, k, l, m, n ) != 3 ) {
           ++counter;
@@ -1504,7 +2277,7 @@ struct TestMDRange_6D {
       }
 
       if ( counter != 0 ) {
-        printf( "Defaults + InitTag op(): Errors in test_for6; mismatches = %d\n\n", counter );
+        printf( "Offset Start + Defaults + InitTag op(): Errors in test_for6; mismatches = %d\n\n", counter );
       }
 
       ASSERT_EQ( counter, 0 );
@@ -1519,7 +2292,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1553,7 +2326,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1587,7 +2360,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1621,7 +2394,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1655,7 +2428,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1689,7 +2462,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1716,6 +2489,303 @@ struct TestMDRange_6D {
   }
 };
 
+
+template 
+struct TestMDRange_2D_NegIdx {
+
+  using value_type = double;
+
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View< DataType**, ExecSpace >;
+  using HostViewType = typename ViewType::HostMirror;
+
+  ViewType input_view;
+  DataType lower_offset[2];
+
+  TestMDRange_2D_NegIdx( const DataType L0, const DataType L1, const DataType N0, const DataType N1 ) : input_view( "input_view", N0 - L0, N1 - L1 ) 
+  {
+    lower_offset[0] = L0;
+    lower_offset[1] = L1;
+  }
+
+  // When using negative indices, must offset View appropriately as views cannot take a negative index
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j ) const
+  {
+    input_view( i - lower_offset[0], j - lower_offset[1] ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, value_type &lsum ) const
+  {
+    lsum += input_view( i - lower_offset[0], j - lower_offset[1] ) * 2;
+  }
+
+  static void test_2D_negidx( const int N0, const int N1 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      const point_type lower{{-1, -1}};
+      const point_type upper{{N0, N1}};
+      const tile_type  tile{{8,8}};
+
+      range_type range( point_type{{ lower[0], lower[1] }}, point_type{{ upper[0], upper[1] }}, tile_type{{ tile[0], tile[1] }} );
+
+      TestMDRange_2D_NegIdx functor( lower[0], lower[1], upper[0], upper[1] );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (upper[0] - lower[0]) * (upper[1] - lower[1]) );
+    }
+  }
+};
+
+template 
+struct TestMDRange_3D_NegIdx {
+
+  using value_type = double;
+
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View< DataType***, ExecSpace >;
+  using HostViewType = typename ViewType::HostMirror;
+
+  ViewType input_view;
+  DataType lower_offset[3];
+
+  TestMDRange_3D_NegIdx( const DataType L0, const DataType L1, const DataType L2, const DataType N0, const DataType N1, const DataType N2 ) : input_view( "input_view", N0 - L0, N1 - L1, N2 - L2 ) 
+  {
+    lower_offset[0] = L0;
+    lower_offset[1] = L1;
+    lower_offset[2] = L2;
+  }
+
+  // When using negative indices, must offset View appropriately as views cannot take a negative index
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k ) const
+  {
+    input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2] ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, value_type &lsum ) const
+  {
+    lsum += input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2] ) * 2;
+  }
+
+  static void test_3D_negidx( const int N0, const int N1, const int N2 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      const point_type lower{{-1, -1, -1}};
+      const point_type upper{{N0, N1, N2}};
+      const tile_type  tile{{8,8,2}};
+
+      range_type range( point_type{{ lower[0], lower[1], lower[2] }}, point_type{{ upper[0], upper[1], upper[2] }}, tile_type{{ tile[0], tile[1], tile[2] }} );
+
+      TestMDRange_3D_NegIdx functor( lower[0], lower[1], lower[2], upper[0], upper[1], upper[2] );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (upper[0] - lower[0]) * (upper[1] - lower[1]) * (upper[2] - lower[2]) );
+    }
+  }
+};
+
+template 
+struct TestMDRange_4D_NegIdx {
+
+  using value_type = double;
+
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View< DataType****, ExecSpace >;
+  using HostViewType = typename ViewType::HostMirror;
+
+  ViewType input_view;
+  DataType lower_offset[4];
+
+  TestMDRange_4D_NegIdx( const DataType L0, const DataType L1, const DataType L2, const DataType L3, const DataType N0, const DataType N1, const DataType N2, const DataType N3 ) : input_view( "input_view", N0 - L0, N1 - L1, N2 - L2, N3 - L3 ) 
+  {
+    lower_offset[0] = L0;
+    lower_offset[1] = L1;
+    lower_offset[2] = L2;
+    lower_offset[3] = L3;
+  }
+
+  // When using negative indices, must offset View appropriately as views cannot take a negative index
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, const int l ) const
+  {
+    input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2], l - lower_offset[3] ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, const int l, value_type &lsum ) const
+  {
+    lsum += input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2], l - lower_offset[3] ) * 2;
+  }
+
+  static void test_4D_negidx( const int N0, const int N1, const int N2, const int N3 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      const point_type lower{{-1, -1, -1, -1}};
+      const point_type upper{{N0, N1, N2, N3}};
+      const tile_type  tile{{8,8,2,2}};
+
+      range_type range( point_type{{ lower[0], lower[1], lower[2], lower[3] }}, point_type{{ upper[0], upper[1], upper[2], upper[3] }}, tile_type{{ tile[0], tile[1], tile[2], tile[3] }} );
+
+      TestMDRange_4D_NegIdx functor( lower[0], lower[1], lower[2], lower[3], upper[0], upper[1], upper[2], upper[3] );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (upper[0] - lower[0]) * (upper[1] - lower[1]) * (upper[2] - lower[2]) * (upper[3] - lower[3]) );
+    }
+  }
+};
+
+template 
+struct TestMDRange_5D_NegIdx {
+
+  using value_type = double;
+
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View< DataType*****, ExecSpace >;
+  using HostViewType = typename ViewType::HostMirror;
+
+  ViewType input_view;
+  DataType lower_offset[5];
+
+  TestMDRange_5D_NegIdx( const DataType L0, const DataType L1, const DataType L2, const DataType L3, const DataType L4, const DataType N0, const DataType N1, const DataType N2, const DataType N3, const DataType N4 ) : input_view( "input_view", N0 - L0, N1 - L1, N2 - L2, N3 - L3, N4 - L4 ) 
+  {
+    lower_offset[0] = L0;
+    lower_offset[1] = L1;
+    lower_offset[2] = L2;
+    lower_offset[3] = L3;
+    lower_offset[4] = L4;
+  }
+
+  // When using negative indices, must offset View appropriately as views cannot take a negative index
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, const int l, const int m ) const
+  {
+    input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2], l - lower_offset[3], m - lower_offset[4] ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, const int l, const int m, value_type &lsum ) const
+  {
+    lsum += input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2], l - lower_offset[3], m - lower_offset[4] ) * 2;
+  }
+
+  static void test_5D_negidx( const int N0, const int N1, const int N2, const int N3, const int N4 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      const point_type lower{{-1, -1, -1, -1, -1}};
+      const point_type upper{{N0, N1, N2, N3, N4}};
+      const tile_type  tile{{8,4,2,2,2}};
+
+      range_type range( point_type{{ lower[0], lower[1], lower[2], lower[3], lower[4] }}, point_type{{ upper[0], upper[1], upper[2], upper[3], upper[4] }}, tile_type{{ tile[0], tile[1], tile[2], tile[3], tile[4] }} );
+
+      TestMDRange_5D_NegIdx functor( lower[0], lower[1], lower[2], lower[3], lower[4], upper[0], upper[1], upper[2], upper[3], upper[4] );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (upper[0] - lower[0]) * (upper[1] - lower[1]) * (upper[2] - lower[2]) * (upper[3] - lower[3]) * (upper[4] - lower[4]) );
+    }
+  }
+};
+
+template 
+struct TestMDRange_6D_NegIdx {
+
+  using value_type = double;
+
+  using DataType     = int;
+  using ViewType     = typename Kokkos::View< DataType******, ExecSpace >;
+  using HostViewType = typename ViewType::HostMirror;
+
+  ViewType input_view;
+  DataType lower_offset[6];
+
+  TestMDRange_6D_NegIdx( const DataType L0, const DataType L1, const DataType L2, const DataType L3, const DataType L4, const DataType L5, const DataType N0, const DataType N1, const DataType N2, const DataType N3, const DataType N4, const DataType N5 ) : input_view( "input_view", N0 - L0, N1 - L1, N2 - L2, N3 - L3, N4 - L4, N5 - L5 ) 
+  {
+    lower_offset[0] = L0;
+    lower_offset[1] = L1;
+    lower_offset[2] = L2;
+    lower_offset[3] = L3;
+    lower_offset[4] = L4;
+    lower_offset[5] = L5;
+  }
+
+  // When using negative indices, must offset View appropriately as views cannot take a negative index
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, const int l, const int m, const int n ) const
+  {
+    input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2], l - lower_offset[3], m - lower_offset[4], n - lower_offset[5] ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, const int l, const int m, const int n, value_type &lsum ) const
+  {
+    lsum += input_view( i - lower_offset[0], j - lower_offset[1], k - lower_offset[2], l - lower_offset[3], m - lower_offset[4], n - lower_offset[5] ) * 2;
+  }
+
+  static void test_6D_negidx( const int N0, const int N1, const int N2, const int N3, const int N4, const int N5 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      const point_type lower{{-1, -1, -1, -1, -1, -1}};
+      const point_type upper{{N0, N1, N2, N3, N4, N5}};
+      const tile_type  tile{{8,4,2,2,2,1}};
+
+      range_type range( point_type{{ lower[0], lower[1], lower[2], lower[3], lower[4], lower[5] }}, point_type{{ upper[0], upper[1], upper[2], upper[3], upper[4], upper[5] }}, tile_type{{ tile[0], tile[1], tile[2], tile[3], tile[4], tile[5] }} );
+
+      TestMDRange_6D_NegIdx functor( lower[0], lower[1], lower[2], lower[3], lower[4], lower[5], upper[0], upper[1], upper[2], upper[3], upper[4], upper[5] );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * (upper[0] - lower[0]) * (upper[1] - lower[1]) * (upper[2] - lower[2]) * (upper[3] - lower[3]) * (upper[4] - lower[4]) * (upper[5] - lower[5]) );
+    }
+  }
+};
+
+
 } // namespace
 
 TEST_F( TEST_CATEGORY , mdrange_for ) {
@@ -1726,11 +2796,27 @@ TEST_F( TEST_CATEGORY , mdrange_for ) {
   TestMDRange_6D< TEST_EXECSPACE >::test_for6( 10, 10, 10, 10, 5, 5 );
 }
 
-#ifndef KOKKOS_ENABLE_CUDA
 TEST_F( TEST_CATEGORY , mdrange_reduce ) {
   TestMDRange_2D< TEST_EXECSPACE >::test_reduce2( 100, 100 );
   TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 100, 10, 100 );
+  TestMDRange_4D< TEST_EXECSPACE >::test_reduce4( 100, 10, 10, 10 );
+  TestMDRange_5D< TEST_EXECSPACE >::test_reduce5( 100, 10, 10, 10, 5 );
+  TestMDRange_6D< TEST_EXECSPACE >::test_reduce6( 100, 10, 10, 10, 5, 5 );
 }
-#endif
+
+//#ifndef KOKKOS_ENABLE_CUDA
+TEST_F( TEST_CATEGORY , mdrange_array_reduce ) {
+  TestMDRange_ReduceArray_2D< TEST_EXECSPACE >::test_arrayreduce2( 4, 5 );
+  TestMDRange_ReduceArray_3D< TEST_EXECSPACE >::test_arrayreduce3( 4, 5, 10 );
+}
+
+TEST_F( TEST_CATEGORY , mdrange_neg_idx ) {
+  TestMDRange_2D_NegIdx< TEST_EXECSPACE >::test_2D_negidx( 128, 32 );
+  TestMDRange_3D_NegIdx< TEST_EXECSPACE >::test_3D_negidx( 128, 32, 8 );
+  TestMDRange_4D_NegIdx< TEST_EXECSPACE >::test_4D_negidx( 128, 32, 8, 8 );
+  TestMDRange_5D_NegIdx< TEST_EXECSPACE >::test_5D_negidx( 128, 32, 8, 8, 4 );
+  TestMDRange_6D_NegIdx< TEST_EXECSPACE >::test_6D_negidx( 128, 32, 8, 8, 4, 2 );
+}
+//#endif
 
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestMemoryPool.hpp b/lib/kokkos/core/unit_test/TestMemoryPool.hpp
index 941cd6c26d..8034ae4ca0 100644
--- a/lib/kokkos/core/unit_test/TestMemoryPool.hpp
+++ b/lib/kokkos/core/unit_test/TestMemoryPool.hpp
@@ -54,6 +54,96 @@
 
 namespace TestMemoryPool {
 
+template< typename MemSpace = Kokkos::HostSpace >
+void test_host_memory_pool_defaults()
+{
+  typedef typename MemSpace::execution_space   Space ;
+  typedef typename Kokkos::MemoryPool< Space > MemPool ;
+
+  {
+    const size_t MemoryCapacity = 32000 ;
+    const size_t MinBlockSize   =    64 ;
+    const size_t MaxBlockSize   =  1024 ;
+    const size_t SuperBlockSize =  4096 ;
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                , MinBlockSize
+                , MaxBlockSize
+                , SuperBlockSize
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_LE( MinBlockSize , stats.min_block_bytes );
+    ASSERT_LE( MaxBlockSize , stats.max_block_bytes );
+    ASSERT_LE( SuperBlockSize , stats.superblock_bytes );
+  }
+
+  {
+    const size_t MemoryCapacity = 10000 ;
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_LE( 64u /* default */ , stats.min_block_bytes );
+    ASSERT_LE( stats.min_block_bytes , stats.max_block_bytes );
+    ASSERT_LE( stats.max_block_bytes , stats.superblock_bytes );
+    ASSERT_LE( stats.superblock_bytes , stats.capacity_bytes );
+  }
+
+  {
+    const size_t MemoryCapacity = 10000 ;
+    const size_t MinBlockSize   =    32 ; // power of two is exact
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                , MinBlockSize
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_EQ( MinBlockSize , stats.min_block_bytes );
+    ASSERT_LE( stats.min_block_bytes , stats.max_block_bytes );
+    ASSERT_LE( stats.max_block_bytes , stats.superblock_bytes );
+    ASSERT_LE( stats.superblock_bytes , stats.capacity_bytes );
+  }
+
+  {
+    const size_t MemoryCapacity = 32000 ;
+    const size_t MinBlockSize   =    32 ; // power of two is exact
+    const size_t MaxBlockSize   =  1024 ; // power of two is exact
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                , MinBlockSize
+                , MaxBlockSize
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_EQ( MinBlockSize , stats.min_block_bytes );
+    ASSERT_EQ( MaxBlockSize , stats.max_block_bytes );
+    ASSERT_LE( stats.max_block_bytes , stats.superblock_bytes );
+    ASSERT_LE( stats.superblock_bytes , stats.capacity_bytes );
+  }
+}
+
 template< typename MemSpace = Kokkos::HostSpace >
 void test_host_memory_pool_stats()
 {
@@ -188,8 +278,8 @@ void print_memory_pool_stats
             << "  bytes reserved = " << stats.reserved_bytes << std::endl
             << "  bytes free     = " << ( stats.capacity_bytes -
                ( stats.consumed_bytes + stats.reserved_bytes ) ) << std::endl
-            << "  alloc used     = " << stats.consumed_blocks << std::endl
-            << "  alloc reserved = " << stats.reserved_blocks << std::endl
+            << "  block used     = " << stats.consumed_blocks << std::endl
+            << "  block reserved = " << stats.reserved_blocks << std::endl
             << "  super used     = " << stats.consumed_superblocks << std::endl
             << "  super reserved = " << ( stats.capacity_superblocks -
                                     stats.consumed_superblocks ) << std::endl
@@ -302,15 +392,243 @@ void test_memory_pool_v2( const bool print_statistics
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-} // namespace TestMemoryPool {
+template< class DeviceType >
+struct TestMemoryPoolCorners {
+
+  typedef Kokkos::View< uintptr_t * , DeviceType >  ptrs_type ;
+  typedef Kokkos::MemoryPool< DeviceType >          pool_type ;
+
+  pool_type pool ;
+  ptrs_type ptrs ;
+  uint32_t  size ;
+  uint32_t  stride ;
+
+  TestMemoryPoolCorners( const pool_type & arg_pool
+                       , const ptrs_type & arg_ptrs
+                       , const uint32_t arg_base
+                       , const uint32_t arg_stride
+                       )
+    : pool( arg_pool )
+    , ptrs( arg_ptrs )
+    , size( arg_base )
+    , stride( arg_stride )
+    {}
+
+  // Specify reduction argument value_type to
+  // avoid confusion with tag-dispatch.
+
+  using value_type = long ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int i , long & err ) const noexcept
+    {
+      unsigned alloc_size = size << ( i % stride );
+      if ( 0 == ptrs(i) ) {
+        ptrs(i) = (uintptr_t) pool.allocate( alloc_size );
+        if ( ptrs(i) && ! alloc_size ) { ++err ; }
+      }
+    }
+
+  struct TagDealloc {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int i ) const noexcept
+    {
+      unsigned alloc_size = size << ( i % stride );
+      if ( ptrs(i) ) { pool.deallocate( (void*) ptrs(i) , alloc_size ); }
+      ptrs(i) = 0 ;
+    }
+};
+
+template< class DeviceType >
+void test_memory_pool_corners( const bool print_statistics
+                             , const bool print_superblocks )
+{
+  typedef typename DeviceType::memory_space     memory_space ;
+  typedef typename DeviceType::execution_space  execution_space ;
+  typedef Kokkos::MemoryPool< DeviceType >      pool_type ;
+  typedef TestMemoryPoolCorners< DeviceType >   functor_type ;
+  typedef typename functor_type::ptrs_type      ptrs_type ;
+
+  {
+    // superblock size 1 << 14 
+    const size_t  min_superblock_size = 1u << 14 ;
+
+    // four superblocks
+    const size_t total_alloc_size = min_superblock_size * 4 ;
+
+    // block sizes  {  64 , 128 , 256 , 512 }
+    // block counts { 256 , 128 ,  64 ,  32 }
+    const unsigned  min_block_size  = 64 ;
+    const unsigned  max_block_size  = 512 ;
+    const unsigned  num_blocks      = 480 ;
+
+    pool_type pool( memory_space()
+                  , total_alloc_size
+                  , min_block_size
+                  , max_block_size
+                  , min_superblock_size );
+
+    // Allocate one block from each superblock to lock that
+    // superblock into the block size.
+
+    ptrs_type ptrs("ptrs",num_blocks);
+
+    long err = 0 ;
+
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space >(0,4)
+      , functor_type( pool , ptrs , 64 , 4 )
+      , err
+      );
+
+    if ( print_statistics || err ) {
+
+      typename pool_type::usage_statistics stats ;
+
+      pool.get_usage_statistics( stats );
+
+      print_memory_pool_stats< pool_type >( stats );
+    }
+
+    if ( print_superblocks || err ) {
+      pool.print_state( std::cout );
+    }
+
+    // Now fill remaining allocations with small size
+
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space >(0,num_blocks)
+      , functor_type( pool , ptrs , 64 , 1 )
+      , err
+      );
+
+    if ( print_statistics || err ) {
+
+      typename pool_type::usage_statistics stats ;
+
+      pool.get_usage_statistics( stats );
+
+      print_memory_pool_stats< pool_type >( stats );
+    }
+
+    if ( print_superblocks || err ) {
+      pool.print_state( std::cout );
+    }
+  }
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< class DeviceType , class Enable = void >
+struct TestMemoryPoolHuge
+{
+  TestMemoryPoolHuge() {}
+
+  enum : size_t { num_superblock = 0 };
+
+  using value_type = long ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int i , long & err ) const noexcept {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int i ) const noexcept {}
+};
+
+template< class DeviceType >
+struct TestMemoryPoolHuge< DeviceType
+                         , typename std::enable_if<
+                           std::is_same< Kokkos::HostSpace
+                                       , typename DeviceType::memory_space >
+                             ::value >::type
+                         >
+{
+  typedef Kokkos::View< uintptr_t * , DeviceType >  ptrs_type ;
+  typedef Kokkos::MemoryPool< DeviceType >          pool_type ;
+  typedef typename DeviceType::memory_space         memory_space ;
+
+  pool_type pool ;
+  ptrs_type ptrs ;
+
+  enum : size_t { min_block_size = 512
+                , max_block_size = 1lu << 31
+                , min_superblock_size = max_block_size
+                , num_superblock = 4 
+                , total_alloc_size = num_superblock * max_block_size };
+
+  TestMemoryPoolHuge()
+    : pool( memory_space()
+           , total_alloc_size
+           , min_block_size
+           , max_block_size
+           , min_superblock_size )
+    , ptrs( "ptrs" , num_superblock )
+    {}
+
+  // Specify reduction argument value_type to
+  // avoid confusion with tag-dispatch.
+
+  using value_type = long ;
+
+  void operator()( int i , long & err ) const noexcept
+    {
+      if ( i < int(num_superblock) ) {
+        ptrs(i) = (uintptr_t) pool.allocate( max_block_size );
+#if 0
+        printf("TestMemoryPoolHuge size(0x%lx) ptr(0x%lx)\n"
+              , max_block_size
+              , ptrs(i) );
+#endif
+        if ( ! ptrs(i) ) {
+          Kokkos::abort("TestMemoryPoolHuge");
+          ++err ;
+        }
+      }
+    }
+
+  void operator()( int i ) const noexcept
+    {
+      if ( i < int(num_superblock) ) {
+        pool.deallocate( (void*) ptrs(i) , max_block_size );
+        ptrs(i) = 0 ;
+      }
+    }
+};
+
+template< class DeviceType >
+void test_memory_pool_huge()
+{
+  typedef typename DeviceType::execution_space  execution_space ;
+  typedef TestMemoryPoolHuge< DeviceType >      functor_type ;
+  typedef Kokkos::RangePolicy< execution_space > policy_type ;
+
+  functor_type f ;
+  policy_type policy( 0 , functor_type::num_superblock );
+
+  long err = 0 ;
+
+  Kokkos::parallel_reduce( policy , f , err );
+  Kokkos::parallel_for( policy , f );
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+} // namespace TestMemoryPool
 
 namespace Test {
 
 TEST_F( TEST_CATEGORY, memory_pool )
 {
+  TestMemoryPool::test_host_memory_pool_defaults<>();
   TestMemoryPool::test_host_memory_pool_stats<>();
   TestMemoryPool::test_memory_pool_v2< TEST_EXECSPACE >(false,false);
+  TestMemoryPool::test_memory_pool_corners< TEST_EXECSPACE >(false,false);
+  TestMemoryPool::test_memory_pool_huge< TEST_EXECSPACE >();
 }
+
 }
 
 #endif
diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp
index f55574761b..e6857a4d2f 100644
--- a/lib/kokkos/core/unit_test/TestRange.hpp
+++ b/lib/kokkos/core/unit_test/TestRange.hpp
@@ -72,8 +72,33 @@ struct TestRange {
     typename view_type::HostMirror host_flags = Kokkos::create_mirror_view( m_flags );
 
     Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+    {
+      typedef TestRange< ExecSpace, ScheduleType > ThisType;
+      std::string label("parallel_for");
+      Kokkos::Impl::ParallelConstructName< ThisType, void> pcn(label);
+      ASSERT_EQ( pcn.get(), label );
+      std::string empty_label("");
+      Kokkos::Impl::ParallelConstructName< ThisType, void> empty_pcn(empty_label);
+      ASSERT_EQ( empty_pcn.get(), typeid(ThisType).name() );
+    }
+#endif
+
     Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyInitTag >( 0, N ), *this );
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+    {
+      typedef TestRange< ExecSpace, ScheduleType > ThisType;
+      std::string label("parallel_for");
+      Kokkos::Impl::ParallelConstructName< ThisType, VerifyInitTag> pcn(label);
+      ASSERT_EQ( pcn.get(), label );
+      std::string empty_label("");
+      Kokkos::Impl::ParallelConstructName< ThisType, VerifyInitTag> empty_pcn(empty_label);
+      ASSERT_EQ( empty_pcn.get(), std::string(typeid(ThisType).name()) + "/" + typeid(VerifyInitTag).name() );
+    }
+#endif
+
     Kokkos::deep_copy( host_flags, m_flags );
 
     int error_count = 0;
@@ -276,19 +301,19 @@ TEST_F( TEST_CATEGORY, range_scan )
 {
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_scan(); }
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_scan(); }
-#ifndef KOKKOS_ENABLE_CUDA
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM)
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_dynamic_policy(); }
 #endif
 
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(2); f.test_scan(); }
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(3); f.test_scan(); }
-#ifndef KOKKOS_ENABLE_CUDA
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM)
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(3); f.test_dynamic_policy(); }
 #endif
 
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1000); f.test_scan(); }
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1001); f.test_scan(); }
-#ifndef KOKKOS_ENABLE_CUDA
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM)
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1001); f.test_dynamic_policy(); }
 #endif
 }
diff --git a/lib/kokkos/core/unit_test/TestReduce.hpp b/lib/kokkos/core/unit_test/TestReduce.hpp
index 86982e6a55..56d6259b5a 100644
--- a/lib/kokkos/core/unit_test/TestReduce.hpp
+++ b/lib/kokkos/core/unit_test/TestReduce.hpp
@@ -475,6 +475,8 @@ public:
 
 namespace Test {
 
+struct ReducerTag {};
+
 template< class Scalar, class ExecSpace = Kokkos::DefaultExecutionSpace >
 struct TestReducers {
   struct SumFunctor {
@@ -590,6 +592,118 @@ struct TestReducers {
     }
   };
 
+  struct SumFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      value += values( i );
+    }
+  };
+
+  struct ProdFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      value *= values( i );
+    }
+  };
+
+  struct MinFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      if ( values( i ) < value ) value = values( i );
+    }
+  };
+
+  struct MaxFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      if ( values( i ) > value ) value = values( i );
+    }
+  };
+
+  struct MinLocFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, typename Kokkos::Experimental::MinLoc< Scalar, int >::value_type & value ) const {
+      if ( values( i ) < value.val ) {
+        value.val = values( i );
+        value.loc = i;
+      }
+    }
+  };
+
+  struct MaxLocFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, typename Kokkos::Experimental::MaxLoc< Scalar, int >::value_type & value ) const {
+      if ( values( i ) > value.val ) {
+        value.val = values( i );
+        value.loc = i;
+      }
+    }
+  };
+
+  struct MinMaxLocFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, typename Kokkos::Experimental::MinMaxLoc< Scalar, int >::value_type & value ) const {
+      if ( values( i ) > value.max_val ) {
+        value.max_val = values( i );
+        value.max_loc = i;
+      }
+
+      if ( values( i ) < value.min_val ) {
+        value.min_val = values( i );
+        value.min_loc = i;
+      }
+    }
+  };
+
+  struct BAndFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      value = value & values( i );
+    }
+  };
+
+  struct BOrFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      value = value | values( i );
+    }
+  };
+
+  struct LAndFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      value = value && values( i );
+    }
+  };
+
+  struct LOrFunctorTag {
+    Kokkos::View< const Scalar*, ExecSpace > values;
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const ReducerTag, const int & i, Scalar & value ) const {
+      value = value || values( i );
+    }
+  };
   static void test_sum( int N ) {
     Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
     auto h_values = Kokkos::create_mirror_view( values );
@@ -603,13 +717,19 @@ struct TestReducers {
 
     SumFunctor f;
     f.values = values;
+    SumFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = 0;
 
     {
       Scalar sum_scalar = init;
       Kokkos::Experimental::Sum< Scalar > reducer_scalar( sum_scalar );
+      
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
-
+      ASSERT_EQ( sum_scalar, reference_sum );
+     
+      sum_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( sum_scalar, reference_sum );
 
       Scalar sum_scalar_view = reducer_scalar.reference();
@@ -643,13 +763,19 @@ struct TestReducers {
 
     ProdFunctor f;
     f.values = values;
+    ProdFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = 1;
 
     {
       Scalar prod_scalar = init;
       Kokkos::Experimental::Prod< Scalar > reducer_scalar( prod_scalar );
+   
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
-
+      ASSERT_EQ( prod_scalar, reference_prod );
+      
+      prod_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( prod_scalar, reference_prod );
 
       Scalar prod_scalar_view = reducer_scalar.reference();
@@ -684,13 +810,19 @@ struct TestReducers {
 
     MinFunctor f;
     f.values = values;
+    MinFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = std::numeric_limits< Scalar >::max();
 
     {
       Scalar min_scalar = init;
       Kokkos::Experimental::Min< Scalar > reducer_scalar( min_scalar );
+     
       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( min_scalar, reference_min );
 
+      min_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( min_scalar, reference_min );
 
       Scalar min_scalar_view = reducer_scalar.reference();
@@ -725,13 +857,19 @@ struct TestReducers {
 
     MaxFunctor f;
     f.values = values;
+    MaxFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = std::numeric_limits< Scalar >::min();
 
     {
       Scalar max_scalar = init;
       Kokkos::Experimental::Max< Scalar > reducer_scalar( max_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( max_scalar, reference_max );
+
+      max_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( max_scalar, reference_max );
 
       Scalar max_scalar_view = reducer_scalar.reference();
@@ -776,12 +914,19 @@ struct TestReducers {
 
     MinLocFunctor f;
     f.values = values;
+    MinLocFunctorTag f_tag;
+    f_tag.values = values;
 
     {
       value_type min_scalar;
       Kokkos::Experimental::MinLoc< Scalar, int > reducer_scalar( min_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( min_scalar.val, reference_min );
+      ASSERT_EQ( min_scalar.loc, reference_loc );
+
+      min_scalar = value_type();
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( min_scalar.val, reference_min );
       ASSERT_EQ( min_scalar.loc, reference_loc );
 
@@ -829,12 +974,19 @@ struct TestReducers {
 
     MaxLocFunctor f;
     f.values = values;
+    MaxLocFunctorTag f_tag;
+    f_tag.values = values;
 
     {
       value_type max_scalar;
       Kokkos::Experimental::MaxLoc< Scalar, int > reducer_scalar( max_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( max_scalar.val, reference_max );
+      ASSERT_EQ( max_scalar.loc, reference_loc );
+
+      max_scalar = value_type();
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( max_scalar.val, reference_max );
       ASSERT_EQ( max_scalar.loc, reference_loc );
 
@@ -898,12 +1050,35 @@ struct TestReducers {
 
      MinMaxLocFunctor f;
      f.values = values;
+     MinMaxLocFunctorTag f_tag;
+     f_tag.values = values;
 
      {
        value_type minmax_scalar;
        Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_scalar( minmax_scalar );
-       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+       ASSERT_EQ( minmax_scalar.min_val, reference_min );
+
+       for ( int i = 0; i < N; i++ ) {
+         if ( ( i == minmax_scalar.min_loc ) && ( h_values( i ) == reference_min ) ) {
+           reference_minloc = i;
+         }
+       }
+
+       ASSERT_EQ( minmax_scalar.min_loc, reference_minloc );
+       ASSERT_EQ( minmax_scalar.max_val, reference_max );
+
+       for ( int i = 0; i < N; i++ ) {
+         if ( ( i == minmax_scalar.max_loc ) && ( h_values( i ) == reference_max ) ) {
+           reference_maxloc = i;
+         }
+       }
+
+       ASSERT_EQ( minmax_scalar.max_loc, reference_maxloc );
+
+       minmax_scalar = value_type();
+       Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
        ASSERT_EQ( minmax_scalar.min_val, reference_min );
 
        for ( int i = 0; i < N; i++ ) {
@@ -962,14 +1137,21 @@ struct TestReducers {
 
     BAndFunctor f;
     f.values = values;
+    BAndFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = Scalar() | ( ~Scalar() );
 
     {
       Scalar band_scalar = init;
       Kokkos::Experimental::BAnd< Scalar > reducer_scalar( band_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
       ASSERT_EQ( band_scalar, reference_band );
+
+      band_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
+      ASSERT_EQ( band_scalar, reference_band );
+
       Scalar band_scalar_view = reducer_scalar.reference();
 
       ASSERT_EQ( band_scalar_view, reference_band );
@@ -1002,13 +1184,19 @@ struct TestReducers {
 
     BOrFunctor f;
     f.values = values;
+    BOrFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = Scalar() & ( ~Scalar() );
 
     {
       Scalar bor_scalar = init;
       Kokkos::Experimental::BOr< Scalar > reducer_scalar( bor_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( bor_scalar, reference_bor );
+
+      bor_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( bor_scalar, reference_bor );
 
       Scalar bor_scalar_view = reducer_scalar.reference();
@@ -1042,13 +1230,19 @@ struct TestReducers {
 
     LAndFunctor f;
     f.values = values;
+    LAndFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = 1;
 
     {
       Scalar land_scalar = init;
       Kokkos::Experimental::LAnd< Scalar > reducer_scalar( land_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( land_scalar, reference_land );
+
+      land_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( land_scalar, reference_land );
 
       Scalar land_scalar_view = reducer_scalar.reference();
@@ -1082,13 +1276,19 @@ struct TestReducers {
 
     LOrFunctor f;
     f.values = values;
+    LOrFunctorTag f_tag;
+    f_tag.values = values;
     Scalar init = 0;
 
     {
       Scalar lor_scalar = init;
       Kokkos::Experimental::LOr< Scalar > reducer_scalar( lor_scalar );
-      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
 
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
+      ASSERT_EQ( lor_scalar, reference_lor );
+
+      lor_scalar = init;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace , ReducerTag >( 0, N ), f_tag, reducer_scalar );
       ASSERT_EQ( lor_scalar, reference_lor );
 
       Scalar lor_scalar_view = reducer_scalar.reference();
diff --git a/lib/kokkos/core/unit_test/TestResize.hpp b/lib/kokkos/core/unit_test/TestResize.hpp
new file mode 100644
index 0000000000..aaf0422b19
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestResize.hpp
@@ -0,0 +1,140 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef TESTVIEWSUBVIEW_HPP_
+#define TESTVIEWSUBVIEW_HPP_
+
+#include 
+#include 
+
+namespace TestViewResize {
+
+template
+void testResize ()
+{
+  const int sizes[8] = {2, 3, 4, 5, 6, 7, 8, 9};
+
+  // Check #904 fix (no reallocation if dimensions didn't change).
+  {
+    typedef Kokkos::View view_type;
+    view_type view_1d ("view_1d", sizes[0]);
+    const int* oldPointer = view_1d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_1d, sizes[0]);
+    const int* newPointer = view_1d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_2d ("view_2d", sizes[0], sizes[1]);
+    const int* oldPointer = view_2d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_2d, sizes[0], sizes[1]);
+    const int* newPointer = view_2d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_3d ("view_3d", sizes[0], sizes[1], sizes[2]);
+    const int* oldPointer = view_3d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_3d, sizes[0], sizes[1], sizes[2]);
+    const int* newPointer = view_3d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_4d ("view_4d", sizes[0], sizes[1], sizes[2], sizes[3]);
+    const int* oldPointer = view_4d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_4d, sizes[0], sizes[1], sizes[2], sizes[3]);
+    const int* newPointer = view_4d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_5d ("view_5d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4]);
+    const int* oldPointer = view_5d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_5d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4]);
+    const int* newPointer = view_5d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_6d ("view_6d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4], sizes[5]);
+    const int* oldPointer = view_6d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_6d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4],
+                    sizes[5]);
+    const int* newPointer = view_6d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_7d ("view_7d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4], sizes[5], sizes[6]);
+    const int* oldPointer = view_7d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_7d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4],
+                    sizes[5], sizes[6]);
+    const int* newPointer = view_7d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_8d ("view_8d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4], sizes[5], sizes[6], sizes[7]);
+    const int* oldPointer = view_8d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_8d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4],
+                    sizes[5], sizes[6], sizes[7]);
+    const int* newPointer = view_8d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+}
+
+} // namespace TestViewSubview
+
+#endif // TESTVIEWSUBVIEW_HPP_
diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp
index fa7669c5ed..823f0c99a8 100644
--- a/lib/kokkos/core/unit_test/TestScan.hpp
+++ b/lib/kokkos/core/unit_test/TestScan.hpp
@@ -92,7 +92,7 @@ struct TestScan {
     Kokkos::deep_copy( errors_a, 0 );
     errors = errors_a;
 
-    parallel_scan( N , *this );
+    Kokkos::parallel_scan( N , *this );
   }
 
   TestScan( const WorkSpec & Start , const WorkSpec & N )
@@ -103,7 +103,7 @@ struct TestScan {
     Kokkos::deep_copy( errors_a, 0 );
     errors = errors_a;
 
-    parallel_scan( exec_policy( Start , N ) , *this );
+    Kokkos::parallel_scan( exec_policy( Start , N ) , *this );
   }
 
   static void test_range( const WorkSpec & begin, const WorkSpec & end )
diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
index 3a88475620..2ababe6a49 100644
--- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
+++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
@@ -141,13 +141,13 @@ struct TestFib
 
     enum { MinBlockSize   =   64 };
     enum { MaxBlockSize   = 1024 };
-    enum { SuperBlockSize = 1u << 12 };
+    enum { SuperBlockSize = 4096 };
 
     sched_type root_sched( memory_space()
                          , MemoryCapacity
                          , MinBlockSize
-                         , MaxBlockSize
-                         , SuperBlockSize );
+                         , std::min(size_t(MaxBlockSize),MemoryCapacity)
+                         , std::min(size_t(SuperBlockSize),MemoryCapacity) );
 
     future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched )
                                       , TestFib( root_sched, i ) );
@@ -205,11 +205,10 @@ struct TestTaskSpawn {
   {
     typedef typename sched_type::memory_space memory_space;
 
-    // enum { MemoryCapacity = 4000 }; // Triggers infinite loop in memory pool.
     enum { MemoryCapacity = 16000 };
     enum { MinBlockSize   =   64 };
     enum { MaxBlockSize   = 1024 };
-    enum { SuperBlockSize = 1u << 12 };
+    enum { SuperBlockSize = 4096 };
 
     sched_type sched( memory_space()
                     , MemoryCapacity
@@ -250,20 +249,23 @@ struct TestTaskDependence {
     const int n = CHUNK < m_count ? CHUNK : m_count;
 
     if ( 1 < m_count ) {
-      future_type f[ CHUNK ];
 
-      const int inc = ( m_count + n - 1 ) / n;
+      const int increment = ( m_count + n - 1 ) / n;
 
-      for ( int i = 0; i < n; ++i ) {
-        long begin = i * inc;
-        long count = begin + inc < m_count ? inc : m_count - begin;
-        f[i] = Kokkos::task_spawn( Kokkos::TaskSingle( m_sched )
-                                 , TestTaskDependence( count, m_sched, m_accum ) );
-      }
+      future_type f =
+        m_sched.when_all( n , [this,increment]( int i ) {
+          const long inc   = increment ;
+          const long begin = i * inc ;
+          const long count = begin + inc < m_count ? inc : m_count - begin ;
+
+          return Kokkos::task_spawn
+            ( Kokkos::TaskSingle( m_sched )
+            , TestTaskDependence( count, m_sched, m_accum ) );
+        });
 
       m_count = 0;
 
-      Kokkos::respawn( this, Kokkos::when_all( f, n ) );
+      Kokkos::respawn( this, f );
     }
     else if ( 1 == m_count ) {
       Kokkos::atomic_increment( & m_accum() );
@@ -274,11 +276,10 @@ struct TestTaskDependence {
   {
     typedef typename sched_type::memory_space memory_space;
 
-    // enum { MemoryCapacity = 4000 }; // Triggers infinite loop in memory pool.
     enum { MemoryCapacity = 16000 };
     enum { MinBlockSize   =   64 };
     enum { MaxBlockSize   = 1024 };
-    enum { SuperBlockSize = 1u << 12 };
+    enum { SuperBlockSize = 4096 };
 
     sched_type sched( memory_space()
                     , MemoryCapacity
@@ -358,7 +359,9 @@ struct TestTaskTeam {
                                                  , begin - 1 )
                                    );
 
+        #ifndef __HCC_ACCELERATOR__
         assert( !future.is_null() );
+        #endif
 
         Kokkos::respawn( this, future );
       }
@@ -466,13 +469,11 @@ struct TestTaskTeam {
 
   static void run( long n )
   {
-    //const unsigned memory_capacity = 10000; // Causes memory pool infinite loop.
-    //const unsigned memory_capacity = 100000; // Fails with SPAN=1 for serial and OMP.
     const unsigned memory_capacity = 400000;
 
     enum { MinBlockSize   =   64 };
     enum { MaxBlockSize   = 1024 };
-    enum { SuperBlockSize = 1u << 12 };
+    enum { SuperBlockSize = 4096 };
 
     sched_type root_sched( typename sched_type::memory_space()
                          , memory_capacity
@@ -595,12 +596,11 @@ struct TestTaskTeamValue {
 
   static void run( long n )
   {
-    //const unsigned memory_capacity = 10000; // Causes memory pool infinite loop.
     const unsigned memory_capacity = 100000;
 
     enum { MinBlockSize   =   64 };
     enum { MaxBlockSize   = 1024 };
-    enum { SuperBlockSize = 1u << 12 };
+    enum { SuperBlockSize = 4096 };
 
     sched_type root_sched( typename sched_type::memory_space()
                          , memory_capacity
@@ -641,19 +641,12 @@ namespace Test {
 
 TEST_F( TEST_CATEGORY, task_fib )
 {
-  const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal
+  const int N = 27 ;
   for ( int i = 0; i < N; ++i ) {
-    TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 10000 );
+    TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 2000 );
   }
 }
 
-#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
-  // TODO: Resolve bug in task DAG for Pascal
-  #define KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-#endif
-
-#ifndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-
 TEST_F( TEST_CATEGORY, task_depend )
 {
   for ( int i = 0; i < 25; ++i ) {
@@ -667,11 +660,8 @@ TEST_F( TEST_CATEGORY, task_team )
   //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing.
 }
 
-#else //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-#undef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-#endif //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-
 }
+
 #endif // #if defined( KOKKOS_ENABLE_TASKDAG )
 #endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
 
diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp
index e9e2f7548a..be048b19e4 100644
--- a/lib/kokkos/core/unit_test/TestTeamVector.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp
@@ -46,6 +46,7 @@
 #include 
 #include 
 #include 
+#include 
 
 namespace TestTeamVector {
 
@@ -838,6 +839,19 @@ public:
     }, result );
 
     const ScalarType solution = (ScalarType) nrows * (ScalarType) ncols;
+
+    if ( int64_t(solution) != int64_t(result) ) {
+      printf( "  TestTripleNestedReduce failed solution(%" PRId64 ") != result(%" PRId64 "),"
+              " nrows(%" PRId32 ") ncols(%" PRId32 ") league_size(%" PRId32 ") team_size(%" PRId32 ")\n"
+            , int64_t(solution)
+            , int64_t(result)
+            , int32_t(nrows)
+            , int32_t(ncols)
+            , int32_t(nrows/chunk_size)
+            , int32_t(team_size)
+            );
+    }
+
     ASSERT_EQ( solution, result );
   }
 };
diff --git a/lib/kokkos/core/unit_test/TestTile.hpp b/lib/kokkos/core/unit_test/TestTile.hpp
index 8f57dfea75..f15667322f 100644
--- a/lib/kokkos/core/unit_test/TestTile.hpp
+++ b/lib/kokkos/core/unit_test/TestTile.hpp
@@ -94,7 +94,7 @@ struct ReduceTileErrors
     const size_t jtile = iwork / tile_dim0;
 
     if ( jtile < tile_dim1 ) {
-      tile_type tile = Kokkos::Experimental::tile_subview( m_array, itile, jtile );
+      tile_type tile = Kokkos::tile_subview( m_array, itile, jtile );
 
       if ( tile( 0, 0 ) != ptrdiff_t( ( itile + jtile * tile_dim0 ) * TileLayout::N0 * TileLayout::N1 ) ) {
         ++errors;
diff --git a/lib/kokkos/core/unit_test/TestUniqueToken.hpp b/lib/kokkos/core/unit_test/TestUniqueToken.hpp
new file mode 100644
index 0000000000..28add61a8a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestUniqueToken.hpp
@@ -0,0 +1,138 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+namespace Test {
+
+template< class Space >
+class TestUniqueToken
+{
+public:
+  typedef typename Space::execution_space  execution_space;
+  typedef Kokkos::View< int * , execution_space > view_type ;
+
+  Kokkos::Experimental::UniqueToken< execution_space , Kokkos::Experimental::UniqueTokenScope::Global > tokens ;
+
+  view_type verify ;
+  view_type counts ;
+  view_type errors ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( long ) const
+  {
+    const int32_t t = tokens.acquire();
+
+    bool ok = true ;
+
+    ok = ok && 0 <= t ;
+    ok = ok && t < tokens.size();
+    ok = ok && 0 == Kokkos::atomic_fetch_add( & verify(t) , 1 );
+
+    Kokkos::atomic_fetch_add( & counts(t) , 1 );
+
+    ok = ok && 1 == Kokkos::atomic_fetch_add( & verify(t) , -1 );
+
+    if ( ! ok ) { Kokkos::atomic_fetch_add( & errors(0) , 1 ) ; }
+
+    tokens.release(t);
+  }
+
+  TestUniqueToken()
+    : tokens( execution_space() )
+    , verify( "TestUniqueTokenVerify" , tokens.size() )
+    , counts( "TestUniqueTokenCounts" , tokens.size() )
+    , errors( "TestUniqueTokenErrors" , 1 )
+    {}
+
+  static void run()
+    {
+      using policy = Kokkos::RangePolicy ;
+
+      TestUniqueToken self ;
+
+      {
+        const int duplicate = 100 ;
+        const long n = duplicate * self.tokens.size();
+
+        Kokkos::parallel_for( policy(0,n) , self );
+        Kokkos::parallel_for( policy(0,n) , self );
+        Kokkos::parallel_for( policy(0,n) , self );
+        Kokkos::fence();
+      }
+
+      typename view_type::HostMirror host_counts =
+        Kokkos::create_mirror_view( self.counts );
+
+      Kokkos::deep_copy( host_counts , self.counts );
+
+      int32_t max = 0 ;
+
+      {
+        const long n = host_counts.extent(0);
+        for ( long i = 0 ; i < n ; ++i ) {
+          if ( max < host_counts[i] ) max = host_counts[i] ;
+        }
+      }
+
+      std::cout << "TestUniqueToken max reuse = " << max << std::endl ;
+
+      typename view_type::HostMirror host_errors =
+        Kokkos::create_mirror_view( self.errors );
+
+      Kokkos::deep_copy( host_errors , self.errors );
+
+      ASSERT_EQ( host_errors(0) , 0 );
+    }
+};
+
+
+TEST_F( TEST_CATEGORY, unique_token )
+{
+  TestUniqueToken< TEST_EXECSPACE >::run();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp
index 232163f11e..0f5650d284 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp
@@ -786,11 +786,40 @@ struct TestViewMirror
     ASSERT_EQ( a_h.dimension_0(), a_d .dimension_0() );
   }
 
+  template< class MemoryTraits >
+  void static test_mirror_copy() {
+    Kokkos::View< double*, Layout, Kokkos::HostSpace > a_org( "A", 10 );
+    a_org(5) = 42.0;
+    Kokkos::View< double*, Layout, Kokkos::HostSpace, MemoryTraits > a_h = a_org;
+    auto a_h2 = Kokkos::create_mirror_view_and_copy( Kokkos::HostSpace(), a_h );
+    auto a_d = Kokkos::create_mirror_view_and_copy( DeviceType(), a_h );
+    auto a_h3 = Kokkos::create_mirror_view_and_copy( Kokkos::HostSpace(), a_d );
+
+    int equal_ptr_h_h2 = a_h.data()  == a_h2.data() ? 1 : 0;
+    int equal_ptr_h_d  = a_h.data()  ==  a_d.data() ? 1 : 0;
+    int equal_ptr_h2_d = a_h2.data() ==  a_d.data() ? 1 : 0;
+    int equal_ptr_h3_d = a_h3.data() ==  a_d.data() ? 1 : 0;
+
+    int is_same_memspace = std::is_same< Kokkos::HostSpace, typename DeviceType::memory_space >::value ? 1 : 0;
+    ASSERT_EQ( equal_ptr_h_h2, 1 );
+    ASSERT_EQ( equal_ptr_h_d, is_same_memspace );
+    ASSERT_EQ( equal_ptr_h2_d, is_same_memspace );
+    ASSERT_EQ( equal_ptr_h3_d, is_same_memspace );
+
+    ASSERT_EQ( a_h.dimension_0(), a_h3.dimension_0() );
+    ASSERT_EQ( a_h.dimension_0(), a_h2.dimension_0() );
+    ASSERT_EQ( a_h.dimension_0(), a_d .dimension_0() );
+    ASSERT_EQ( a_org(5), a_h3(5) );
+  }
+
+
   void static testit() {
     test_mirror< Kokkos::MemoryTraits<0> >();
     test_mirror< Kokkos::MemoryTraits >();
     test_mirror_view< Kokkos::MemoryTraits<0> >();
     test_mirror_view< Kokkos::MemoryTraits >();
+    test_mirror_copy< Kokkos::MemoryTraits<0> >();
+    test_mirror_copy< Kokkos::MemoryTraits >();
   }
 };
 
@@ -1312,10 +1341,12 @@ return;
   }
 };
 
+#if !defined(KOKKOS_ENABLE_ROCM)
 TEST_F( TEST_CATEGORY, view_api )
 {
   TestViewAPI< double, TEST_EXECSPACE >();
 }
+#endif
 
 TEST_F( TEST_CATEGORY, view_remap )
 {
@@ -1324,10 +1355,14 @@ TEST_F( TEST_CATEGORY, view_remap )
   #ifdef KOKKOS_ENABLE_CUDA
     #define EXECSPACE std::conditional::value,Kokkos::CudaHostPinnedSpace,TEST_EXECSPACE>::type
   #else
-    #ifdef KOKKOS_ENABLE_OPENMPTARGET
-      #define EXECSPACE Kokkos::HostSpace
+    #ifdef KOKKOS_ENABLE_ROCM
+      #define EXECSPACE std::conditional::value,Kokkos::Experimental::ROCmHostPinnedSpace,TEST_EXECSPACE>::type
     #else
-      #define EXECSPACE TEST_EXECSPACE
+      #if defined(KOKKOS_ENABLE_OPENMPTARGET)
+        #define EXECSPACE Kokkos::HostSpace
+      #else
+        #define EXECSPACE TEST_EXECSPACE
+      #endif
     #endif
   #endif
 
@@ -1375,4 +1410,14 @@ TEST_F( TEST_CATEGORY, view_remap )
   }
 }
 
+TEST_F( TEST_CATEGORY, view_mirror_nonconst )
+{
+  Kokkos::View d_view("d_view", 10);
+  Kokkos::View d_view_const = d_view;
+  auto h_view = Kokkos::create_mirror(d_view_const);
+  Kokkos::deep_copy(h_view, d_view_const);
+  auto h_view2 = Kokkos::create_mirror(Kokkos::HostSpace(), d_view_const);
+  Kokkos::deep_copy(h_view2, d_view_const);
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
new file mode 100644
index 0000000000..61b43a588a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
@@ -0,0 +1,161 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+#include 
+
+#include 
+#include 
+
+namespace Test {
+
+namespace {
+
+template 
+struct TestViewCtorProp_EmbeddedDim {
+
+  using ViewIntType     = typename Kokkos::View< int**, ExecSpace >;
+  using ViewDoubleType     = typename Kokkos::View< double*, ExecSpace >;
+
+  // Cuda 7.0 has issues with using a lamda in parallel_for to initialize the view - replace with this functor
+  template < class ViewType >
+  struct Functor {
+
+    ViewType v;
+
+    Functor( const ViewType & v_ ) : v(v_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const int i ) const {
+      v(i) = i;
+    }
+
+  };
+
+
+  static void test_vcpt( const int N0, const int N1 )
+  {
+
+    // Create views to test
+    {
+      using VIT = typename TestViewCtorProp_EmbeddedDim::ViewIntType ;
+      using VDT = typename TestViewCtorProp_EmbeddedDim::ViewDoubleType ;
+
+      VIT vi1("vi1", N0, N1);
+      VDT vd1("vd1", N0);
+
+      // TEST: Test for common type between two views, one with type double, other with type int
+      // Deduce common value_type and construct a view with that type
+      {
+        // Two views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1, vd1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+        ASSERT_EQ( (std::is_same< typename decltype(view_alloc_arg)::scalar_array_type, CommonViewValueType>::value) , true ) ;
+      #if 0
+      // debug output
+      for ( int i = 0; i < N0*N1; ++i ) {
+        printf(" Output check: hcv1(%d) = %lf\n ", i, hcv1(i) );
+      }
+
+      printf( " Common value type view: %s \n", typeid( CVT() ).name() );
+      printf( " Common value type: %s \n", typeid( CommonViewValueType() ).name() );
+      if ( std::is_same< CommonViewValueType, double >::value == true ) {
+        printf("Proper common value_type\n");
+      }
+      else {
+        printf("WRONG common value_type\n");
+      }
+      // end debug output
+      #endif
+      }
+
+      {
+        // Single view
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, int>::value) , true ) ;
+      }
+
+    }
+
+  } // end test_vcpt
+
+}; // end struct
+
+} // namespace
+
+TEST_F( TEST_CATEGORY , viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< TEST_EXECSPACE >::test_vcpt( 2, 3 );
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 6830c2e049..f963875ae1 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -56,24 +56,24 @@ void test_view_mapping()
 {
   typedef typename Space::execution_space ExecSpace;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension<>  dim_0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2 > dim_s2;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3 > dim_s2_s3;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3, 4 > dim_s2_s3_s4;
+  typedef Kokkos::Impl::ViewDimension<>  dim_0;
+  typedef Kokkos::Impl::ViewDimension< 2 > dim_s2;
+  typedef Kokkos::Impl::ViewDimension< 2, 3 > dim_s2_s3;
+  typedef Kokkos::Impl::ViewDimension< 2, 3, 4 > dim_s2_s3_s4;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0 > dim_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3 > dim_s0_s3;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3, 4 > dim_s0_s3_s4;
+  typedef Kokkos::Impl::ViewDimension< 0 > dim_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 3 > dim_s0_s3;
+  typedef Kokkos::Impl::ViewDimension< 0, 3, 4 > dim_s0_s3_s4;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0 > dim_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 4 > dim_s0_s0_s4;
+  typedef Kokkos::Impl::ViewDimension< 0, 0 > dim_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 4 > dim_s0_s0_s4;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 > dim_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0 > dim_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0 > dim_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0 > dim_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0_s0;
 
   // Fully static dimensions should not be larger than an int.
   ASSERT_LE( sizeof( dim_0 ), sizeof( int ) );
@@ -186,12 +186,12 @@ void test_view_mapping()
 
   //----------------------------------------
 
-  typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s0, Kokkos::LayoutStride > stride_s0_s0_s0;
+  typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s0, Kokkos::LayoutStride > stride_s0_s0_s0;
 
   //----------------------------------------
   // Static dimension.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutLeft > left_s2_s3_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutLeft > left_s2_s3_s4;
 
     ASSERT_EQ( sizeof( left_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
 
@@ -223,7 +223,7 @@ void test_view_mapping()
   //----------------------------------------
   // Small dimension is unpadded.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
 
     left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                           , Kokkos::LayoutLeft( 2, 3, 0, 0, 0, 0, 0, 0 ) );
@@ -275,7 +275,7 @@ void test_view_mapping()
     constexpr int N0 = 2000;
     constexpr int N1 = 300;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
 
     left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                           , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
@@ -314,7 +314,7 @@ void test_view_mapping()
   //----------------------------------------
   // Static dimension.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutRight > right_s2_s3_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutRight > right_s2_s3_s4;
 
     ASSERT_EQ( sizeof( right_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
 
@@ -350,7 +350,7 @@ void test_view_mapping()
   //----------------------------------------
   // Small dimension is unpadded.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
 
     right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                            , Kokkos::LayoutRight( 2, 3, 0, 0, 0, 0, 0, 0 ) );
@@ -391,7 +391,7 @@ void test_view_mapping()
     constexpr int N0 = 2000;
     constexpr int N1 = 300;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
 
     right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                            , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
@@ -431,18 +431,18 @@ void test_view_mapping()
   // Subview.
   {
     // Mapping rank 4 to rank 3
-    typedef Kokkos::Experimental::Impl::SubviewExtents< 4, 3 > SubviewExtents;
+    typedef Kokkos::Impl::SubviewExtents< 4, 3 > SubviewExtents;
 
     constexpr int N0 = 1000;
     constexpr int N1 = 2000;
     constexpr int N2 = 3000;
     constexpr int N3 = 4000;
 
-    Kokkos::Experimental::Impl::ViewDimension< N0, N1, N2, N3 > dim;
+    Kokkos::Impl::ViewDimension< N0, N1, N2, N3 > dim;
 
     SubviewExtents tmp( dim
                       , N0 / 2
-                      , Kokkos::Experimental::ALL
+                      , Kokkos::ALL
                       , std::pair< int, int >( N2 / 4, 10 + N2 / 4 )
                       , Kokkos::pair< int, int >( N3 / 4, 20 + N3 / 4 )
                       );
@@ -469,12 +469,12 @@ void test_view_mapping()
     constexpr int sub_N1 = 200;
     constexpr int sub_N2 = 4;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
 
     left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                           , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
 
-    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
+    Kokkos::Impl::SubviewExtents< 3, 3 >
       sub( dyn_off3.m_dim
          , Kokkos::pair< int, int >( 0, sub_N0 )
          , Kokkos::pair< int, int >( 0, sub_N1 )
@@ -509,12 +509,12 @@ void test_view_mapping()
     constexpr int sub_N1 = 200;
     constexpr int sub_N2 = 4;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
 
     right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                            , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
 
-    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
+    Kokkos::Impl::SubviewExtents< 3, 3 >
       sub( dyn_off3.m_dim
          , Kokkos::pair< int, int >( 0, sub_N0 )
          , Kokkos::pair< int, int >( 0, sub_N1 )
@@ -544,7 +544,7 @@ void test_view_mapping()
   //----------------------------------------
   // View data analysis.
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     static_assert( rank_dynamic<>::value == 0, "" );
     static_assert( rank_dynamic< 1 >::value == 0, "" );
@@ -554,7 +554,7 @@ void test_view_mapping()
   }
 
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     typedef ViewArrayAnalysis< int[] >                 a_int_r1;
     typedef ViewArrayAnalysis< int**[4][5][6] >        a_int_r5;
@@ -598,7 +598,7 @@ void test_view_mapping()
   }
 
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     typedef int t_i4[4];
 
@@ -616,12 +616,12 @@ void test_view_mapping()
   }
 
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     typedef ViewDataAnalysis< const int[], void >  a_const_int_r1;
 
     static_assert( std::is_same< typename a_const_int_r1::specialize, void >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::dimension, Kokkos::Experimental::Impl::ViewDimension<0> >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::dimension, Kokkos::Impl::ViewDimension<0> >::value, "" );
 
     static_assert( std::is_same< typename a_const_int_r1::type, const int * >::value, "" );
     static_assert( std::is_same< typename a_const_int_r1::value_type, const int >::value, "" );
@@ -637,7 +637,7 @@ void test_view_mapping()
 
     static_assert( std::is_same< typename a_const_int_r3::specialize, void >::value, "" );
 
-    static_assert( std::is_same< typename a_const_int_r3::dimension, Kokkos::Experimental::Impl::ViewDimension<0, 0, 4> >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::dimension, Kokkos::Impl::ViewDimension<0, 0, 4> >::value, "" );
 
     static_assert( std::is_same< typename a_const_int_r3::type, const int**[4] >::value, "" );
     static_assert( std::is_same< typename a_const_int_r3::value_type, const int >::value, "" );
@@ -786,7 +786,7 @@ void test_view_mapping()
   // The execution space of the memory space must be available for view data initialization.
   if ( std::is_same< ExecSpace, typename ExecSpace::memory_space::execution_space >::value ) {
 
-    using namespace Kokkos::Experimental;
+    using namespace Kokkos;
 
     typedef typename ExecSpace::memory_space  memory_space;
     typedef View< int*, memory_space >        V;
@@ -811,8 +811,8 @@ void test_view_mapping()
 
   {
     typedef Kokkos::ViewTraits< int***, Kokkos::LayoutStride, ExecSpace >           traits_t;
-    typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 >                    dims_t;
-    typedef Kokkos::Experimental::Impl::ViewOffset< dims_t, Kokkos::LayoutStride >  offset_t;
+    typedef Kokkos::Impl::ViewDimension< 0, 0, 0 >                    dims_t;
+    typedef Kokkos::Impl::ViewOffset< dims_t, Kokkos::LayoutStride >  offset_t;
 
     Kokkos::LayoutStride stride;
 
@@ -836,8 +836,8 @@ void test_view_mapping()
     ASSERT_EQ( offset.span(), 60 );
     ASSERT_TRUE( offset.span_is_contiguous() );
 
-    Kokkos::Experimental::Impl::ViewMapping< traits_t, void >
-      v( Kokkos::Experimental::Impl::ViewCtorProp< int* >( (int*) 0 ), stride );
+    Kokkos::Impl::ViewMapping< traits_t, void >
+      v( Kokkos::Impl::ViewCtorProp< int* >( (int*) 0 ), stride );
   }
 
   {
@@ -849,8 +849,8 @@ void test_view_mapping()
     constexpr int N1 = 11;
 
     V a( "a", N0, N1 );
-    M b = Kokkos::Experimental::create_mirror( a );
-    M c = Kokkos::Experimental::create_mirror_view( a );
+    M b = Kokkos::create_mirror( a );
+    M c = Kokkos::create_mirror_view( a );
     M d;
 
     for ( int i0 = 0; i0 < N0; ++i0 )
@@ -859,8 +859,8 @@ void test_view_mapping()
       b( i0, i1 ) = 1 + i0 + i1 * N0;
     }
 
-    Kokkos::Experimental::deep_copy( a, b );
-    Kokkos::Experimental::deep_copy( c, a );
+    Kokkos::deep_copy( a, b );
+    Kokkos::deep_copy( c, a );
 
     for ( int i0 = 0; i0 < N0; ++i0 )
     for ( int i1 = 0; i1 < N1; ++i1 )
@@ -868,7 +868,7 @@ void test_view_mapping()
       ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
     }
 
-    Kokkos::Experimental::resize( b, 5, 6 );
+    Kokkos::resize( b, 5, 6 );
 
     for ( int i0 = 0; i0 < 5; ++i0 )
     for ( int i1 = 0; i1 < 6; ++i1 )
@@ -878,8 +878,8 @@ void test_view_mapping()
       ASSERT_EQ( b( i0, i1 ), val );
     }
 
-    Kokkos::Experimental::realloc( c, 5, 6 );
-    Kokkos::Experimental::realloc( d, 5, 6 );
+    Kokkos::realloc( c, 5, 6 );
+    Kokkos::realloc( d, 5, 6 );
 
     ASSERT_EQ( b.dimension_0(), 5 );
     ASSERT_EQ( b.dimension_1(), 6 );
@@ -889,7 +889,7 @@ void test_view_mapping()
     ASSERT_EQ( d.dimension_1(), 6 );
 
     layout_type layout( 7, 8 );
-    Kokkos::Experimental::resize( b, layout );
+    Kokkos::resize( b, layout );
     for ( int i0 = 0; i0 < 7; ++i0 )
     for ( int i1 = 6; i1 < 8; ++i1 )
     {
@@ -909,8 +909,8 @@ void test_view_mapping()
        ASSERT_EQ( b( i0, i1 ), val );
     }
 
-    Kokkos::Experimental::realloc( c, layout );
-    Kokkos::Experimental::realloc( d, layout );
+    Kokkos::realloc( c, layout );
+    Kokkos::realloc( d, layout );
 
     ASSERT_EQ( b.dimension_0(), 7 );
     ASSERT_EQ( b.dimension_1(), 8 );
@@ -932,8 +932,8 @@ void test_view_mapping()
     const int order[] = { 1, 0 };
 
     V a( "a", Kokkos::LayoutStride::order_dimensions( 2, order, dimensions ) );
-    M b = Kokkos::Experimental::create_mirror( a );
-    M c = Kokkos::Experimental::create_mirror_view( a );
+    M b = Kokkos::create_mirror( a );
+    M c = Kokkos::create_mirror_view( a );
     M d;
 
     for ( int i0 = 0; i0 < N0; ++i0 )
@@ -942,8 +942,8 @@ void test_view_mapping()
       b( i0, i1 ) = 1 + i0 + i1 * N0;
     }
 
-    Kokkos::Experimental::deep_copy( a, b );
-    Kokkos::Experimental::deep_copy( c, a );
+    Kokkos::deep_copy( a, b );
+    Kokkos::deep_copy( c, a );
 
     for ( int i0 = 0; i0 < N0; ++i0 )
     for ( int i1 = 0; i1 < N1; ++i1 )
@@ -954,7 +954,7 @@ void test_view_mapping()
     const int dimensions2[] = { 7, 8 };
     const int order2[] = { 1, 0 };
     layout_type layout = layout_type::order_dimensions( 2, order2, dimensions2 );
-    Kokkos::Experimental::resize( b, layout );
+    Kokkos::resize( b, layout );
 
     for ( int i0 = 0; i0 < 7; ++i0 )
     for ( int i1 = 0; i1 < 8; ++i1 )
@@ -964,8 +964,8 @@ void test_view_mapping()
        ASSERT_EQ( b( i0, i1 ), val );
     }
 
-    Kokkos::Experimental::realloc( c, layout );
-    Kokkos::Experimental::realloc( d, layout );
+    Kokkos::realloc( c, layout );
+    Kokkos::realloc( d, layout );
 
     ASSERT_EQ( b.dimension_0(), 7 );
     ASSERT_EQ( b.dimension_1(), 8 );
@@ -1012,7 +1012,7 @@ void test_view_mapping()
     ASSERT_EQ( a.use_count(), 1 );
     ASSERT_EQ( b.use_count(), 0 );
 
-#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA )
+#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM )
     // Cannot launch host lambda when CUDA lambda is enabled.
 
     typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space;
@@ -1021,6 +1021,7 @@ void test_view_mapping()
       // 'a' is captured by copy, and the capture mechanism converts 'a' to an
       // unmanaged copy.  When the parallel dispatch accepts a move for the
       // lambda, this count should become 1.
+ 
       ASSERT_EQ( a.use_count(), 2 );
       V x = a;
       ASSERT_EQ( a.use_count(), 2 );
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
index ee1c96b423..d0cbfe9e7d 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
@@ -133,11 +133,15 @@ TEST_F( TEST_CATEGORY , view_mapping_atomic )
   f.run();
 }
 
+}
+
 /*--------------------------------------------------------------------------*/
+
 namespace Test {
-struct ValueType {
+
+struct MappingClassValueType {
     KOKKOS_INLINE_FUNCTION
-    ValueType() 
+    MappingClassValueType() 
     {
 #if 0
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
@@ -150,7 +154,7 @@ struct ValueType {
 #endif
     }
     KOKKOS_INLINE_FUNCTION
-    ~ValueType()
+    ~MappingClassValueType()
     {
 #if 0
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
@@ -163,7 +167,6 @@ struct ValueType {
 #endif
     }
   };
-}
 
 template< class Space >
 void test_view_mapping_class_value()
@@ -172,7 +175,7 @@ void test_view_mapping_class_value()
 
   ExecSpace::fence();
   {
-    Kokkos::View< Test::ValueType, ExecSpace > a( "a" );
+    Kokkos::View< MappingClassValueType, ExecSpace > a( "a" );
     ExecSpace::fence();
   }
   ExecSpace::fence();
@@ -184,3 +187,74 @@ TEST_F( TEST_CATEGORY , view_mapping_class_value )
 }
 
 }
+
+/*--------------------------------------------------------------------------*/
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY , view_mapping_assignable )
+{
+  typedef TEST_EXECSPACE exec_space ;
+
+  { // Assignment of rank-0 Left = Right
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-0 Right = Left
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-1 Left = Right
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-1 Right = Left
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-2 Left = Right
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( ! mapping::is_assignable , "" );
+  }
+
+  { // Assignment of rank-2 Right = Left
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( ! mapping::is_assignable , "" );
+  }
+
+}
+
+}
+
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
index 219a4d1f20..d6db548665 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
@@ -79,14 +79,18 @@ struct TestViewMappingSubview
   typedef Kokkos::View< int***[13][14], Kokkos::LayoutLeft, ExecSpace >  DLT;
   typedef Kokkos::Subview< DLT, range, int, int, int, int >  DLS1;
 
+  #if !defined(KOKKOS_IMPL_CUDA_VERSION_9_WORKAROUND)
   static_assert( DLS1::rank == 1 && std::is_same< typename DLS1::array_layout, Kokkos::LayoutLeft >::value
                , "Subview layout error for rank 1 subview of left-most range of LayoutLeft" );
+  #endif
 
   typedef Kokkos::View< int***[13][14], Kokkos::LayoutRight, ExecSpace >  DRT;
   typedef Kokkos::Subview< DRT, int, int, int, int, range >  DRS1;
 
+  #if !defined(KOKKOS_IMPL_CUDA_VERSION_9_WORKAROUND)
   static_assert( DRS1::rank == 1 && std::is_same< typename DRS1::array_layout, Kokkos::LayoutRight >::value
                , "Subview layout error for rank 1 subview of right-most range of LayoutRight" );
+  #endif
 
   AT Aa;
   AS Ab;
diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp
index e3a12e684e..e4ea090e80 100644
--- a/lib/kokkos/core/unit_test/TestViewSubview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp
@@ -915,134 +915,134 @@ void test_3d_subview_5d_impl_layout() {
 
 inline
 void test_subview_legal_args_right() {
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
 }
 
 inline
 void test_subview_legal_args_left() {
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, (  Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, (  Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
 }
 
 } // namespace Impl
@@ -1294,5 +1294,41 @@ void test_layoutright_to_layoutright() {
   }
 }
 
+//----------------------------------------------------------------------------
+
+template< class Space >
+struct TestUnmanagedSubviewReset
+{
+  Kokkos::View a ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int ) const noexcept
+    {
+      auto sub_a = Kokkos::subview(a,0,Kokkos::ALL,Kokkos::ALL,Kokkos::ALL);
+
+      for ( int i = 0 ; i < int(a.dimension(0)) ; ++i ) {
+        sub_a.assign_data( & a(i,0,0,0) );
+        if ( & sub_a(1,1,1) != & a(i,1,1,1) ) {
+          Kokkos::abort("TestUnmanagedSubviewReset");
+        }
+      }
+    }
+
+  TestUnmanagedSubviewReset()
+    : a( Kokkos::view_alloc() , 20 , 10 , 5 , 2 )
+    {}
+};
+
+template< class Space >
+void test_unmanaged_subview_reset()
+{
+  Kokkos::parallel_for
+    ( Kokkos::RangePolicy< typename Space::execution_space >(0,1)
+    , TestUnmanagedSubviewReset()
+    );
+}
+
 } // namespace TestViewSubview
+
 #endif
+
diff --git a/lib/kokkos/core/unit_test/TestWorkGraph.hpp b/lib/kokkos/core/unit_test/TestWorkGraph.hpp
new file mode 100644
index 0000000000..37483a5460
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestWorkGraph.hpp
@@ -0,0 +1,171 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+#include 
+
+namespace Test {
+
+namespace {
+
+/* This test is meant to be the WorkGraph equivalent of the Task DAG Scheduler test,
+   please see TestTaskScheduler.hpp for that test.
+   The algorithm computes the N-th fibonacci number as follows:
+    - Each "task" or "work item" computes the i-th fibonacci number
+    - If a task as (i < 2), it will record the known answer ahead of time.
+    - If a taks has (i >= 2), it will "spawn" two more tasks to compute
+      the (i - 1) and (i - 2) fibonacci numbers.
+      We do NOT do any de-duplication of these tasks.
+      De-duplication would result in only (N - 2) tasks which must be run in serial.
+      We allow duplicates both to increase the number of tasks and to increase the
+      amount of available parallelism.
+ */
+
+template< class ExecSpace >
+struct TestWorkGraph {
+
+  using MemorySpace = typename ExecSpace::memory_space;
+  using Policy = Kokkos::WorkGraphPolicy;
+  using Graph = typename Policy::graph_type;
+  using RowMap = typename Graph::row_map_type;
+  using Entries = typename Graph::entries_type;
+  using Values = Kokkos::View;
+
+  long m_input;
+  Graph m_graph;
+  Graph m_transpose;
+  Values m_values;
+
+  TestWorkGraph(long arg_input):m_input(arg_input) {
+    form_graph();
+    transpose_crs(m_transpose, m_graph);
+  }
+
+  inline
+  long full_fibonacci( long n ) {
+    constexpr long mask = 0x03;
+    long fib[4] = { 0, 1, 1, 2 };
+    for ( long i = 2; i <= n; ++i ) {
+      fib[ i & mask ] = fib[ ( i - 1 ) & mask ] + fib[ ( i - 2 ) & mask ];
+    }
+    return fib[ n & mask ];
+  }
+
+  struct HostEntry {
+    long input;
+    std::int32_t parent;
+  };
+  std::vector form_host_graph() {
+    std::vector g;
+    g.push_back({ m_input , -1 });
+    for (std::int32_t i = 0; i < std::int32_t(g.size()); ++i) {
+      auto e = g.at(std::size_t(i));
+      if (e.input < 2) continue;
+      /* This part of the host graph formation is the equivalent of task spawning
+         in the Task DAG system. Notice how each task which is not a base case
+         spawns two more tasks, without any de-duplication */
+      g.push_back({ e.input - 1, i });
+      g.push_back({ e.input - 2, i });
+    }
+    return g;
+  }
+
+  void form_graph() {
+    auto hg = form_host_graph();
+    m_graph.row_map = RowMap("row_map", hg.size() + 1); // row map always has one more
+    m_graph.entries = Entries("entries", hg.size() - 1); // all but the first have a parent
+    m_values = Values("values", hg.size());
+    //printf("%zu work items\n", hg.size());
+    auto h_row_map = Kokkos::create_mirror_view(m_graph.row_map);
+    auto h_entries = Kokkos::create_mirror_view(m_graph.entries);
+    auto h_values = Kokkos::create_mirror_view(m_values);
+    h_row_map(0) = 0;
+    for (std::int32_t i = 0; i < std::int32_t(hg.size()); ++i) {
+      auto& e = hg.at(std::size_t(i));
+      h_row_map(i + 1) = i;
+      if (e.input < 2) {
+        h_values(i) = e.input;
+      }
+      if (e.parent == -1) continue;
+      h_entries(i - 1) = e.parent;
+    }
+    Kokkos::deep_copy(m_graph.row_map, h_row_map);
+    Kokkos::deep_copy(m_graph.entries, h_entries);
+    Kokkos::deep_copy(m_values, h_values);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(std::int32_t i) const {
+    auto begin = m_transpose.row_map(i);
+    auto end = m_transpose.row_map(i + 1);
+    for (auto j = begin; j < end; ++j) {
+      auto k = m_transpose.entries(j);
+      m_values(i) += m_values( k );
+    }
+  }
+
+  void test_for() {
+    Kokkos::parallel_for(Policy(m_graph), *this);
+    auto h_values = Kokkos::create_mirror_view(m_values);
+    Kokkos::deep_copy(h_values, m_values);
+    ASSERT_EQ( h_values(0), full_fibonacci(m_input) );
+  }
+
+};
+
+} // anonymous namespace
+
+TEST_F( TEST_CATEGORY, workgraph_fib )
+{
+  int limit = 27;
+  for ( int i = 0; i < limit; ++i) {
+    TestWorkGraph< TEST_EXECSPACE > f(i);
+    f.test_for();
+  }
+  //TestWorkGraph< TEST_EXECSPACE > f(2);
+  //f.test_for();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/UnitTestConfig.make b/lib/kokkos/core/unit_test/UnitTestConfig.make
new file mode 100644
index 0000000000..97f4af5a8b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/UnitTestConfig.make
@@ -0,0 +1,52 @@
+KOKKOS_PATH = ../..
+
+# See $(KOKKOS_PATH)/Makefile.kokkos and $(KOKKOS_PATH)/generate_makefile.bash
+KOKKOS_ARCH_OPTIONS="None AMDAVX ARMv80 ARMv81 ARMv8-ThunderX \
+	 BGQ Power7 Power8 Power9 \
+	 WSM SNB HSW BDW SKX KNC KNL \
+     Kepler Kepler30 Kepler32 Kepler35 Kepler37 \
+     Maxwell Maxwell50 Maxwell52 Maxwell53 Pascal60 Pascal61"
+#KOKKOS_ARCH_OPTIONS="AMDAVX"
+
+KOKKOS_DEVICE_OPTIONS="Cuda ROCm OpenMP Pthread Serial Qthreads"
+#KOKKOS_DEVICE_OPTIONS="Cuda"
+
+# Configure paths to enable environment query in Makefile.kokkos to work
+ROCM_HCC_PATH="config"
+CXX="./config/cxx"
+ipath=env CXX=$(CXX) env PATH=./config:$$PATH env ROCM_HCC_PATH=$(ROCM_HCC_PATH)
+
+# Defined in core/src/Makefile -- this should be consistent
+KOKKOS_MAKEFILE=Makefile.kokkos
+KOKKOS_CMAKEFILE=kokkos_generated_settings.cmake
+
+# Defined in Makefile.kokkos -- this should be consistent
+KOKKOS_INTERNAL_CONFIG_TMP=KokkosCore_config.tmp
+KOKKOS_CONFIG_HEADER=KokkosCore_config.h
+
+d='\#'
+
+# diff => 0 is no difference.  if => 0 is false
+testmake=if test "`testmake.sh $1 $2 $3`" = 'Passed'; then echo OK $d $1; else echo not OK $d $1; fi
+testconf=if test "`diffconfig.sh $1`" = 'Passed'; then echo OK $d $1; else echo not OK $d $1; fi
+
+# testing tmp and cmakefile files is unnecessary here
+test:
+	@for karch in "$(KOKKOS_ARCH_OPTIONS)"; do \
+	  for device in "$(KOKKOS_DEVICE_OPTIONS)"; do \
+	     $(ipath) KOKKOS_DEVICES=$$device KOKKOS_ARCH=$$karch make -e -f ../src/Makefile build-makefile-cmake-kokkos; \
+		 rm -f $(KOKKOS_INTERNAL_CONFIG_TMP) $(KOKKOS_CMAKEFILE); \
+		 prfx="$$karch"_"$$device"_; \
+		 newmake="$$prfx"$(KOKKOS_MAKEFILE);  \
+		 newconf="$$prfx"$(KOKKOS_CONFIG_HEADER); \
+		 mv $(KOKKOS_MAKEFILE)      config/tmpstore/$$newmake; \
+		 mv $(KOKKOS_CONFIG_HEADER) config/tmpstore/$$newconf; \
+		 $(call testmake,$$newmake,$$karch,$$device); \
+		 $(call testconf,$$newconf); \
+	  done; \
+	done
+
+test-cmake:
+	@cd config/cmaketest; \
+     cmake .             ; \
+     make test
diff --git a/lib/kokkos/core/unit_test/UnitTestMain.cpp b/lib/kokkos/core/unit_test/UnitTestMain.cpp
index 4f52fc9567..a7dc7c4973 100644
--- a/lib/kokkos/core/unit_test/UnitTestMain.cpp
+++ b/lib/kokkos/core/unit_test/UnitTestMain.cpp
@@ -42,6 +42,7 @@
 */
 
 #include 
+#include 
 
 int main( int argc, char *argv[] ) {
   ::testing::InitGoogleTest( &argc, argv );
diff --git a/lib/kokkos/core/unit_test/UnitTestMainInit.cpp b/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
index 21f851274b..62a01e9033 100644
--- a/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
+++ b/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
@@ -42,6 +42,8 @@
 */
 
 #include 
+#include 
+
 #include 
 
 int main( int argc, char *argv[] ) {
diff --git a/lib/kokkos/core/unit_test/config/bin/hcc-config b/lib/kokkos/core/unit_test/config/bin/hcc-config
new file mode 100755
index 0000000000..fc09138bcc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/bin/hcc-config
@@ -0,0 +1,2 @@
+#!/bin/sh
+echo "--foo --bar"
diff --git a/lib/kokkos/core/unit_test/config/clang b/lib/kokkos/core/unit_test/config/clang
new file mode 100755
index 0000000000..34c6919410
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/clang
@@ -0,0 +1,5 @@
+#!/bin/sh
+echo="Apple LLVM version 8.1.0 (clang-802.0.42)"
+echo="Target: x86_64-apple-darwin16.7.0"
+echo="Thread model: posix"
+echo="InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin"
diff --git a/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt b/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt
new file mode 100644
index 0000000000..54a4c4a74a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/cmaketest/CMakeLists.txt
@@ -0,0 +1,80 @@
+cmake_minimum_required(VERSION 3.1 FATAL_ERROR)
+project(Kokkos CXX)
+
+enable_testing()
+
+# Initialization
+get_filename_component(KOKKOS_TESTDIR ${CMAKE_SOURCE_DIR}/../.. REALPATH)
+get_filename_component(KOKKOS_SRCDIR ${CMAKE_SOURCE_DIR}/../../../.. REALPATH)
+set(KOKKOS_SRC_PATH ${KOKKOS_SRCDIR})
+set(KOKKOS_PATH ${KOKKOS_SRC_PATH})
+
+set(CXX ${KOKKOS_TESTDIR}/config/cxx)
+
+# Defined in core/src/Makefile -- this should be consistent
+set(KOKKOS_MAKEFILE Makefile.kokkos)
+set(KOKKOS_CMAKEFILE kokkos_generated_settings.cmake)
+
+# Defined in Makefile.kokkos -- this should be consistent
+set(KOKKOS_INTERNAL_CONFIG_TMP KokkosCore_config.tmp)
+set(KOKKOS_CONFIG_HEADER KokkosCore_config.h)
+
+set(KOKKOS_CMAKE_VERBOSE False)
+include(${KOKKOS_SRCDIR}/cmake/kokkos_options.cmake)
+foreach(KOKKOS_DEV ${KOKKOS_DEVICES_LIST})
+# Do some initialization: Want to turn everything off for testing
+  string(TOUPPER ${KOKKOS_DEV} KOKKOS_DEVUC)
+  set(KOKKOS_ENABLE_${KOKKOS_DEVUC} OFF)
+endforeach()
+
+
+#TEST set(KOKKOS_HOST_ARCH_LIST ARMv80)
+#TEST set(KOKKOS_DEVICES_LIST Cuda)
+#set(KOKKOS_HOST_ARCH_LIST AMDAVX)
+#set(KOKKOS_DEVICES_LIST Cuda)
+
+foreach(KOKKOS_HOST_ARCH ${KOKKOS_HOST_ARCH_LIST})
+  foreach(KOKKOS_DEV ${KOKKOS_DEVICES_LIST})
+    string(TOUPPER ${KOKKOS_DEV} KOKKOS_DEVUC)
+    set(KOKKOS_ENABLE_${KOKKOS_DEVUC} On)
+
+    set(KOKKOS_CMAKE_VERBOSE True)
+    include(${KOKKOS_SRCDIR}/cmake/kokkos_options.cmake)
+    set(KOKKOS_SETTINGS ${KOKKOS_SETTINGS} ROCM_HCC_PATH=${KOKKOS_TESTDIR}/config)
+
+    #message(STATUS "${KOKKOS_SETTINGS} make -f ${KOKKOS_SRCDIR}/core/src/Makefile build-makefile-cmake-kokkos")
+    execute_process(
+          COMMAND ${KOKKOS_SETTINGS} make -f ${KOKKOS_SRCDIR}/core/src/Makefile build-makefile-cmake-kokkos
+          WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+          OUTPUT_FILE ${CMAKE_BINARY_DIR}/core_src_make.out
+          RESULT_VARIABLE res
+        )
+    #message(STATUS "RESULT ${res}")
+
+    file(REMOVE ${KOKKOS_INTERNAL_CONFIG_TMP} ${KOKKOS_MAKEFILE})
+    set(PREFIX "${KOKKOS_HOST_ARCH}_${KOKKOS_DEV}_")
+    set(NEWCMAKE ${PREFIX}${KOKKOS_CMAKEFILE})
+    set(NEWCONFH ${PREFIX}${KOKKOS_CONFIG_HEADER})
+    file(RENAME ${KOKKOS_CMAKEFILE} ${NEWCMAKE})
+    file(RENAME ${KOKKOS_CONFIG_HEADER} ${NEWCONFH})
+      
+    add_test(NAME ${NEWCMAKE}-test 
+        COMMAND ${KOKKOS_TESTDIR}/testmake.sh ${NEWCMAKE}  ${KOKKOS_HOST_ARCH} ${KOKKOS_DEV}
+        WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+      )
+    set_tests_properties(${NEWCMAKE}-test 
+        PROPERTIES PASS_REGULAR_EXPRESSION Passed
+        TIMEOUT 15
+      )
+   add_test(NAME ${NEWCONFH}-test 
+        COMMAND ${KOKKOS_TESTDIR}/diffconfig.sh ${NEWCONFH} 
+        WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+      )
+   set_tests_properties(${NEWCONFH}-test 
+        PROPERTIES PASS_REGULAR_EXPRESSION Passed
+        TIMEOUT 15
+      )
+    set(KOKKOS_ENABLE_${KOKKOS_DEVUC} Off)
+
+  endforeach()
+endforeach()
diff --git a/lib/kokkos/core/unit_test/config/cxx b/lib/kokkos/core/unit_test/config/cxx
new file mode 100755
index 0000000000..f25d7714a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/cxx
@@ -0,0 +1,5 @@
+#!/bin/sh
+echo "g++ (GCC) 6.3.1 20161221 (Red Hat 6.3.1-1)"
+echo "Copyright (C) 2016 Free Software Foundation, Inc."
+echo "This is free software; see the source for copying conditions.  There is NO"
+echo "warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE."
diff --git a/lib/kokkos/core/unit_test/config/mpic++ b/lib/kokkos/core/unit_test/config/mpic++
new file mode 100755
index 0000000000..f25d7714a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/mpic++
@@ -0,0 +1,5 @@
+#!/bin/sh
+echo "g++ (GCC) 6.3.1 20161221 (Red Hat 6.3.1-1)"
+echo "Copyright (C) 2016 Free Software Foundation, Inc."
+echo "This is free software; see the source for copying conditions.  There is NO"
+echo "warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE."
diff --git a/lib/kokkos/core/unit_test/config/nvcc b/lib/kokkos/core/unit_test/config/nvcc
new file mode 100755
index 0000000000..b5bcbf234c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/nvcc
@@ -0,0 +1,5 @@
+#!/bin/sh
+echo "nvcc: NVIDIA (R) Cuda compiler driver"
+echo "Copyright (c) 2005-2016 NVIDIA Corporation"
+echo "Built on Tue_Jan_10_13:22:03_CST_2017"
+echo "Cuda compilation tools, release 8.0, V8.0.61"
diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..1a737a3b2f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/AMDAVX_Cuda_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:09 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..7a704e4185
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/AMDAVX_OpenMP_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:10 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..c478a5c252
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/AMDAVX_Pthread_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:10 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..fb5d214630
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/AMDAVX_Qthreads_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:11 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..7b7e2b8153
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/AMDAVX_ROCm_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:09 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/AMDAVX_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/AMDAVX_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..9930bacc47
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/AMDAVX_Serial_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:11 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..7f172c00e4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:17 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
+#define KOKKOS_ARCH_ARMV8_THUNDERX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..d25b832ca2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_OpenMP_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:18 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
+#define KOKKOS_ARCH_ARMV8_THUNDERX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..cd3a603092
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Pthread_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:19 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
+#define KOKKOS_ARCH_ARMV8_THUNDERX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..3865bc4a9a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Qthreads_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:20 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
+#define KOKKOS_ARCH_ARMV8_THUNDERX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..86b9f84585
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_ROCm_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:18 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
+#define KOKKOS_ARCH_ARMV8_THUNDERX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..75ada8c01f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv8-ThunderX_Serial_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:19 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
+#define KOKKOS_ARCH_ARMV8_THUNDERX 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..796c0aab65
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv80_Cuda_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:12 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..dcf7ff7ea2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv80_OpenMP_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:13 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..298966b6d4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv80_Pthread_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:14 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..7259a9e964
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv80_Qthreads_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:14 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..c2b4f146cb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv80_ROCm_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:12 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv80_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv80_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..fe5fe66445
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv80_Serial_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:14 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV80 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..3d02142438
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv81_Cuda_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:15 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV81 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..aa194c77be
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv81_OpenMP_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:16 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV81 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..6d2dbeeef4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv81_Pthread_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:16 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV81 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..e9fc71ad9b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv81_Qthreads_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:17 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV81 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..28a56596b4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv81_ROCm_KokkosCore_config.h
@@ -0,0 +1,18 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:15 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV81 1
diff --git a/lib/kokkos/core/unit_test/config/results/ARMv81_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/ARMv81_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..1d29fd1390
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/ARMv81_Serial_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:16 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_ARMV81 1
diff --git a/lib/kokkos/core/unit_test/config/results/BDW_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..ce2582b23f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BDW_Cuda_KokkosCore_config.h
@@ -0,0 +1,24 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:37 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/BDW_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..118d1b225f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BDW_OpenMP_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:38 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/BDW_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..6d0215baf6
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BDW_Pthread_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:38 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/BDW_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..e879e7e1fe
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BDW_Qthreads_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:39 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/BDW_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..3f86d055af
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BDW_ROCm_KokkosCore_config.h
@@ -0,0 +1,24 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:37 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/BDW_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BDW_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..fba671ab1a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BDW_Serial_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:39 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..93c74d41e2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BGQ_Cuda_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:43 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..533da16028
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BGQ_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:43 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..9524c94f2b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BGQ_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:44 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..60c7ddcdb5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BGQ_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:44 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..f5bc1f54a9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BGQ_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:44 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/BGQ_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/BGQ_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..8372c00699
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/BGQ_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:44 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/HSW_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..7bbe9fa84c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/HSW_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:34 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/HSW_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..17f75872f8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/HSW_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:35 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/HSW_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..5df1be17ad
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/HSW_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:35 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/HSW_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..253dc35bdf
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/HSW_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:36 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/HSW_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..8e04801b86
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/HSW_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:35 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/HSW_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/HSW_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..99f76aff0b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/HSW_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:36 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX2 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNC_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..bdc270fd0d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNC_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:42 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_KNC
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KNC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNC_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..f9b79f552d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNC_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:43 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_KNC
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KNC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNC_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..15d9d01a0a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNC_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:44 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_KNC
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KNC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNC_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..5f95a83c27
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNC_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:45 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_KNC
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KNC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNC_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..5991d3065f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNC_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:43 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_KNC
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KNC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNC_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNC_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..3a8ddecf14
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNC_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:44 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_KNC
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KNC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNL_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..bd7e2ca330
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNL_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:45 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512MIC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNL_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..0f567f241c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNL_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:46 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512MIC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNL_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..1cf3f0997a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNL_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:47 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512MIC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNL_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..6d179d82f8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNL_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:48 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512MIC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNL_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..ae2938e34a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNL_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:46 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512MIC 1
diff --git a/lib/kokkos/core/unit_test/config/results/KNL_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/KNL_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..21f6e7e434
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/KNL_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:47 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512MIC 1
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..78e9335e24
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler30_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:48 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KEPLER 1
+#define KOKKOS_ARCH_KEPLER30 1
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..769d9c8789
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler30_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:49 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..2cc728a5e3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler30_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:49 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..410ba5ea15
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler30_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:50 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..34867aa91e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler30_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:48 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler30_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler30_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..54943b244f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler30_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:50 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..c7e23d503c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler32_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:50 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KEPLER 1
+#define KOKKOS_ARCH_KEPLER32 1
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..fcfbf97ef2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler32_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:51 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..5cea100aa4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler32_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:52 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..f42d0cc5f2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler32_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:53 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..0ae47b6976
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler32_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:51 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler32_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler32_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..0d20b1dc81
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler32_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:52 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..f7935927c3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler35_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:53 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KEPLER 1
+#define KOKKOS_ARCH_KEPLER35 1
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..02777df40a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler35_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:54 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..f51f00ce95
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler35_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:55 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..429f5e9e28
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler35_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:55 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..111bb09340
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler35_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:54 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler35_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler35_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..da61dabb58
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler35_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:55 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..c70ce2e04c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler37_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:56 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KEPLER 1
+#define KOKKOS_ARCH_KEPLER37 1
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..d8c6c74832
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler37_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:57 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..b832ef36e5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler37_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:58 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..2b8a7f8183
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler37_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:59 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..6a661f8842
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler37_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:57 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler37_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler37_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..469f3d96a7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler37_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:58 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..1ccf1bef54
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:50 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_KEPLER 1
+#define KOKKOS_ARCH_KEPLER35 1
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..9d87c958a2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:51 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..263870be9f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:51 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..021d18c002
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:51 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..2826fdfb88
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:52 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Kepler_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Kepler_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..69097e034d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Kepler_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:52 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..fac64e9e98
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell50_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:59 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_MAXWELL 1
+#define KOKKOS_ARCH_MAXWELL50 1
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..3f5b3eea13
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell50_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:00 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..b249c88be5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell50_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:01 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..be1353365c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell50_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:02 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..ce9f67d5be
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell50_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:00 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell50_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell50_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..f8c6be139e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell50_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:02 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..ce28f3e4b7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell52_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:03 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_MAXWELL 1
+#define KOKKOS_ARCH_MAXWELL52 1
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..35635063a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell52_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:04 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..140740f81f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell52_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:04 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..58a043c6a3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell52_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:05 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..06ff6935ca
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell52_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:03 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell52_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell52_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..eac120d061
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell52_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:05 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..ad8344a099
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell53_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:06 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_MAXWELL 1
+#define KOKKOS_ARCH_MAXWELL53 1
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..ab1e801267
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell53_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:06 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..0b1e3bf311
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell53_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:07 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..96fdbef3dc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell53_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:08 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..82414cf358
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell53_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:06 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell53_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell53_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..b10b80b3bc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell53_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:07 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..d81a715007
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:20:00 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_MAXWELL 1
+#define KOKKOS_ARCH_MAXWELL50 1
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..98e93c7b28
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:20:00 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..47a7ccb7a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:20:00 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..a7f1fd3803
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:20:01 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..c438f4f7d5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:20:01 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Maxwell_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Maxwell_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..d66c569084
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Maxwell_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:20:01 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/None_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..6bf2755fd0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/None_Cuda_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:22 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/None_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..4dd2eed180
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/None_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:23 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/None_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..1bdd29b6a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/None_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:23 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/None_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..6bd8addd97
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/None_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:23 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/None_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..74b0d7335c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/None_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:24 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/None_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/None_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..a9d0b264b8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/None_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Tue Sep 26 15:19:23 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..8fe1aa698d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal60_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:08 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_PASCAL 1
+#define KOKKOS_ARCH_PASCAL60 1
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..93173f4e11
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal60_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:09 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..a05d5729e0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal60_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:09 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..c5a2d1d707
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal60_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:10 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..9c04befef5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal60_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:09 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal60_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal60_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..c6038c2965
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal60_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:10 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..0de37df960
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal61_Cuda_KokkosCore_config.h
@@ -0,0 +1,19 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:11 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_PASCAL 1
+#define KOKKOS_ARCH_PASCAL61 1
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..2c392cc0df
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal61_OpenMP_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:12 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..f704aa9c81
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal61_Pthread_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:12 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..958aac11da
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal61_Qthreads_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:13 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..4a4d8cc683
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal61_ROCm_KokkosCore_config.h
@@ -0,0 +1,17 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:11 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Pascal61_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Pascal61_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..6fb2cf9e9d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Pascal61_Serial_KokkosCore_config.h
@@ -0,0 +1,16 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:23:12 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
diff --git a/lib/kokkos/core/unit_test/config/results/Power7_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..a78e1ffc8d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power7_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:20 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCBE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER7 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power7_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..bd856b80a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power7_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:21 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCBE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER7 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power7_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..8b3ac2aff9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power7_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:21 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCBE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER7 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power7_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..dffa8a3f58
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power7_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:22 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCBE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER7 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power7_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..e16cfb37bd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power7_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:20 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCBE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER7 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power7_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power7_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..6831f3ce25
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power7_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:22 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCBE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER7 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power8_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..1ab0b04c6c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power8_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:23 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER8 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power8_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..54750405ca
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power8_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:24 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER8 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power8_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..5d71338d23
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power8_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:24 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER8 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..9da90f4f7e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power8_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:25 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER8 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power8_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..f3fd70b0cf
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power8_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:24 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER8 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power8_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power8_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..7c0ecc22d3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power8_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:25 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER8 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power9_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..47d518f407
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power9_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:26 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER9 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power9_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..106bf33e44
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power9_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:27 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER9 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power9_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..108e5eba47
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power9_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:27 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER9 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..5c5be2ed3c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power9_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:28 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER9 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power9_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..8b6a391d95
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power9_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:26 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER9 1
diff --git a/lib/kokkos/core/unit_test/config/results/Power9_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/Power9_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..6f7aefe62e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/Power9_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:27 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_POWERPCLE
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_POWER9 1
diff --git a/lib/kokkos/core/unit_test/config/results/SKX_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..8f4380d992
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SKX_Cuda_KokkosCore_config.h
@@ -0,0 +1,24 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:40 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512XEON 1
diff --git a/lib/kokkos/core/unit_test/config/results/SKX_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..0a907a2ae1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SKX_OpenMP_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:40 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512XEON 1
diff --git a/lib/kokkos/core/unit_test/config/results/SKX_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..50a95223c9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SKX_Pthread_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:41 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512XEON 1
diff --git a/lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..2e4b1d61ef
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SKX_Qthreads_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:42 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512XEON 1
diff --git a/lib/kokkos/core/unit_test/config/results/SKX_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..12293350a1
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SKX_ROCm_KokkosCore_config.h
@@ -0,0 +1,24 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:40 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512XEON 1
diff --git a/lib/kokkos/core/unit_test/config/results/SKX_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SKX_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..4ea457aacf
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SKX_Serial_KokkosCore_config.h
@@ -0,0 +1,23 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:41 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_ENABLE_TM
+#endif
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX512XEON 1
diff --git a/lib/kokkos/core/unit_test/config/results/SNB_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..34c9537834
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SNB_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:31 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/SNB_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..f7ed4d720c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SNB_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:32 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/SNB_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..126c29ba77
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SNB_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:33 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..2f0216f9c4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SNB_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:34 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/SNB_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..5c68008bea
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SNB_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:32 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/SNB_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/SNB_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..0278d0d079
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/SNB_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:33 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_AVX 1
diff --git a/lib/kokkos/core/unit_test/config/results/WSM_Cuda_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_Cuda_KokkosCore_config.h
new file mode 100644
index 0000000000..97389bb1bf
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/WSM_Cuda_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:28 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_CUDA 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_SSE42 1
diff --git a/lib/kokkos/core/unit_test/config/results/WSM_OpenMP_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_OpenMP_KokkosCore_config.h
new file mode 100644
index 0000000000..dd5648f0c8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/WSM_OpenMP_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:29 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_OPENMP 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_SSE42 1
diff --git a/lib/kokkos/core/unit_test/config/results/WSM_Pthread_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_Pthread_KokkosCore_config.h
new file mode 100644
index 0000000000..c8a7adbd89
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/WSM_Pthread_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:30 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_PTHREAD 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_SSE42 1
diff --git a/lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h
new file mode 100644
index 0000000000..d4a78790e3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/WSM_Qthreads_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:31 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_QTHREADS 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_SSE42 1
diff --git a/lib/kokkos/core/unit_test/config/results/WSM_ROCm_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_ROCm_KokkosCore_config.h
new file mode 100644
index 0000000000..712b5686f0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/WSM_ROCm_KokkosCore_config.h
@@ -0,0 +1,21 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:29 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_ENABLE_ROCM 1
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_SSE42 1
diff --git a/lib/kokkos/core/unit_test/config/results/WSM_Serial_KokkosCore_config.h b/lib/kokkos/core/unit_test/config/results/WSM_Serial_KokkosCore_config.h
new file mode 100644
index 0000000000..5bac7c2660
--- /dev/null
+++ b/lib/kokkos/core/unit_test/config/results/WSM_Serial_KokkosCore_config.h
@@ -0,0 +1,20 @@
+/* ---------------------------------------------
+Makefile constructed configuration:
+Fri Sep 22 17:22:30 MDT 2017
+----------------------------------------------*/
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
+/* Execution Spaces */
+#define KOKKOS_HAVE_SERIAL 1
+#ifndef __CUDA_ARCH__
+#define KOKKOS_USE_ISA_X86_64
+#endif
+/* General Settings */
+#define KOKKOS_HAVE_CXX11 1
+#define KOKKOS_ENABLE_PROFILING
+/* Optimization Settings */
+/* Cuda Settings */
+#define KOKKOS_ARCH_SSE42 1
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp
new file mode 100644
index 0000000000..a90e88933e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
index ba06b71192..fa6722615c 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
@@ -48,3 +48,5 @@
 #include
 #include
 #include
+
+#include
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c13.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c13.cpp
new file mode 100644
index 0000000000..2c38bb0d91
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c13.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_test_unmanaged_subview_reset )
+{
+  TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c_all.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c_all.cpp
index a2158f06c7..1210307c76 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c_all.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c_all.cpp
@@ -10,3 +10,4 @@
 #include 
 #include 
 #include 
+#include 
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp
new file mode 100644
index 0000000000..8424ae10d6
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp
new file mode 100644
index 0000000000..663ca1d560
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
new file mode 100644
index 0000000000..c02905535b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
@@ -0,0 +1,57 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include "TestResize.hpp"
+
+namespace Test {
+
+TEST( kokkosresize, host_space_access )
+{
+  // Test with the default device type.
+  using TestViewResize::testResize;
+  typedef Kokkos::View::device_type device_type;
+  testResize ();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
index e11996e8f9..4500392b27 100644
--- a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
@@ -46,6 +46,7 @@
 #include 
 
 #if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+#if !defined( KOKKOS_ENABLE_ROCM ) 
 
 #include 
 #include 
@@ -60,3 +61,4 @@ TEST_F( defaultdevicetype, reduce_instantiation_c )
 } // namespace Test
 
 #endif
+#endif
diff --git a/lib/kokkos/core/unit_test/diffconfig.sh b/lib/kokkos/core/unit_test/diffconfig.sh
new file mode 100755
index 0000000000..0c8836ff83
--- /dev/null
+++ b/lib/kokkos/core/unit_test/diffconfig.sh
@@ -0,0 +1,18 @@
+#!/bin/bash
+# CMake and Make tests run in separate directories
+#   The mapping of ARCH to #define is very complicated
+#       so diff is used instead of grepping
+if test "`basename $PWD`" = "cmaketest"; then 
+  outfile=$1
+  resfile=../results/$1
+else
+  outfile=config/tmpstore/$1
+  resfile=config/results/$1
+fi
+
+diff=`diff $outfile $resfile 2>&1 | grep -e define -e "such file"`
+if test -z "$diff"; then 
+  echo Passed
+else
+  echo Failed: $diff
+fi
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
index 2f8daf7ad7..c12574a65a 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
@@ -86,25 +86,26 @@ class openmp : public ::testing::Test {
 protected:
   static void SetUpTestCase()
   {
-    const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
-    const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-    const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+    int threads_count = 0;
+    #pragma omp parallel
+    {
+      #pragma omp atomic
+      ++threads_count;
+    }
 
-    const unsigned threads_count = std::max( 1u, numa_count ) *
-                                   std::max( 2u, ( cores_per_numa * threads_per_core ) / 2 );
+    if (threads_count > 3) {
+      threads_count /= 2;
+    }
 
     Kokkos::OpenMP::initialize( threads_count );
     Kokkos::print_configuration( std::cout, true );
+
     srand( 10231 );
   }
 
   static void TearDownTestCase()
   {
     Kokkos::OpenMP::finalize();
-
-    omp_set_num_threads( 1 );
-
-    ASSERT_EQ( 1, omp_get_max_threads() );
   }
 };
 
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp
new file mode 100644
index 0000000000..54b283f539
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
index 5e9535638d..33e7402ce6 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
@@ -48,3 +48,93 @@
 #include
 #include
 #include
+
+#include
+
+#include 
+
+namespace Test {
+
+TEST_F( openmp, partition_master )
+{
+  using Mutex = Kokkos::Experimental::MasterLock;
+
+  Mutex mtx;
+  int errors = 0;
+
+  auto master = [&errors, &mtx](int partition_id, int num_partitions) {
+
+    const int pool_size = Kokkos::OpenMP::thread_pool_size();
+
+    {
+      std::unique_lock lock(mtx);
+      if ( Kokkos::OpenMP::in_parallel() ) {
+        ++errors;
+      }
+      if ( Kokkos::OpenMP::thread_pool_rank() != 0 ) {
+        ++errors;
+      }
+    }
+
+    {
+      int local_errors = 0;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy(0,1000)
+                           , [pool_size]( const int , int & errs ) {
+          if ( Kokkos::OpenMP::thread_pool_size() != pool_size ) {
+            ++errs;
+          }
+        }
+        , local_errors
+      );
+      Kokkos::atomic_add( &errors, local_errors );
+    }
+
+    Kokkos::Experimental::UniqueToken< Kokkos::OpenMP > token;
+
+    Kokkos::View count( "",  token.size() );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy(0,1000),
+        [=] ( const int ) {
+      int i = token.acquire();
+      ++count[i];
+      token.release(i);
+    });
+
+    Kokkos::View sum ("");
+    Kokkos::parallel_for( Kokkos::RangePolicy(0,token.size()),
+        [=] ( const int i ) {
+      Kokkos::atomic_add( sum.data(), count[i] );
+    });
+
+    if (sum() != 1000) {
+      Kokkos::atomic_add( &errors, 1 );
+    }
+  };
+
+  master(0,1);
+
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 4, 0 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 0, 4 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 2, 2 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 8, 0 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 0, 8 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 8, 8 );
+  ASSERT_EQ( errors, 0 );
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c13.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c13.cpp
new file mode 100644
index 0000000000..937bf69f19
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c13.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_test_unmanaged_subview_reset )
+{
+  TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c_all.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c_all.cpp
index 399c6e92e4..5bf3626de9 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c_all.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c_all.cpp
@@ -10,3 +10,4 @@
 #include 
 #include 
 #include 
+#include 
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp
new file mode 100644
index 0000000000..143a6d9910
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp
new file mode 100644
index 0000000000..ec6fa1653c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp
new file mode 100644
index 0000000000..54897c922d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c13.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+namespace Test {
+
+TEST_F( qthreads, view_test_unmanaged_subview_reset )
+{
+#if 0
+  TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >();
+#endif
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp
index ab984c5f30..d8ea958a5d 100644
--- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_SubView_c_all.cpp
@@ -10,3 +10,4 @@
 #include 
 #include 
 #include 
+#include 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp
new file mode 100644
index 0000000000..94e778b3bc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include 
+
+namespace Test {
+
+class rocm_hostpinned : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY rocm_hostpinned
+#define TEST_EXECSPACE Kokkos::Experimental::ROCmHostPinnedSpace
+
+#endif
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp
new file mode 100644
index 0000000000..2f8f379db0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp
new file mode 100644
index 0000000000..32ecbbb48f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp
new file mode 100644
index 0000000000..5523fac7fc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp
new file mode 100644
index 0000000000..5e29612d72
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp
new file mode 100644
index 0000000000..6a6194b38f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp
new file mode 100644
index 0000000000..a9c7e51b62
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp
@@ -0,0 +1,33 @@
+#include "rocm/TestROCm_Init.cpp"
+
+//#include "rocm/TestROCm_Complex.cpp"
+#include "rocm/TestROCm_Reductions.cpp"
+//#include "rocm/TestROCm_RangePolicy.cpp"
+//#include "rocm/TestROCm_AtomicOperations.cpp"
+//#include "rocm/TestROCm_Atomics.cpp"
+//#include "rocm/TestROCm_AtomicViews.cpp"
+//#include "rocm/TestROCm_Other.cpp"
+//#include "rocm/TestROCm_Scan.cpp"
+//#include "rocm/TestROCm_SharedAlloc.cpp"
+//#include "rocm/TestROCm_SubView_a.cpp"
+//#include "rocm/TestROCm_SubView_b.cpp"
+//#include "rocm/TestROCm_SubView_c01.cpp"
+//#include "rocm/TestROCm_SubView_c02.cpp"
+//#include "rocm/TestROCm_SubView_c03.cpp"
+//#include "rocm/TestROCm_SubView_c04.cpp"
+//#include "rocm/TestROCm_SubView_c05.cpp"
+//#include "rocm/TestROCm_SubView_c06.cpp"
+//#include "rocm/TestROCm_SubView_c07.cpp"
+//#include "rocm/TestROCm_SubView_c08.cpp"
+//#include "rocm/TestROCm_SubView_c09.cpp"
+//#include "rocm/TestROCm_SubView_c10.cpp"
+//#include "rocm/TestROCm_SubView_c11.cpp"
+//#include "rocm/TestROCm_SubView_c12.cpp"
+//#include "rocm/TestROCm_Team.cpp"
+//#include "rocm/TestROCm_TeamReductionScan.cpp"
+//#include "rocm/TestROCm_TeamScratch.cpp"
+//#include "rocm/TestROCm_ViewAPI_b.cpp"
+//#include "rocm/TestROCm_ViewMapping_a.cpp"
+//#include "rocm/TestROCm_ViewMapping_b.cpp"
+//#include "rocm/TestROCm_ViewMapping_subview.cpp"
+//#include "rocm/TestROCm_ViewOfClass.cpp"
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp
new file mode 100644
index 0000000000..e6b7a25316
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp
new file mode 100644
index 0000000000..d5f82826b0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp
new file mode 100644
index 0000000000..5944830c43
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp
new file mode 100644
index 0000000000..a34068f533
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_ROCM_HPP
+#define KOKKOS_TEST_ROCM_HPP
+
+#include 
+
+namespace Test {
+
+class rocm : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY rocm
+#define TEST_EXECSPACE Kokkos::Experimental::ROCm
+
+#endif
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp
new file mode 100644
index 0000000000..2b72cdee88
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp
new file mode 100644
index 0000000000..dafe9fb529
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+#include
+#include
+
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp
new file mode 100644
index 0000000000..3e182dacba
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp
@@ -0,0 +1,52 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+#include
+//include
+#include
+#include
+
+#include
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp
new file mode 100644
index 0000000000..ef7dad95a3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp
new file mode 100644
index 0000000000..33c4d960f8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp
@@ -0,0 +1,48 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp
new file mode 100644
index 0000000000..ae0a016af3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp
new file mode 100644
index 0000000000..7a038edf4b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::Experimental::ROCmSpace, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
new file mode 100644
index 0000000000..d44e7afec3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
@@ -0,0 +1,196 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+KOKKOS_INLINE_FUNCTION
+void test_abort()
+{
+  Kokkos::abort( "test_abort" );
+}
+
+KOKKOS_INLINE_FUNCTION
+void test_rocm_spaces_int_value( int * ptr )
+{
+  if ( *ptr == 42 ) { *ptr = 2 * 42; }
+}
+
+TEST_F( rocm, space_access )
+{
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::HostSpace >::assignable, "" );
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  //--------------------------------------
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" );
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::HostSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::HostSpace >::accessible, "" );
+
+  //--------------------------------------
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace >::assignable, "" );
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace >::accessible, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  //--------------------------------------
+
+  static_assert(
+    ! Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::HostSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" );
+
+  static_assert(
+    ! Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" );
+
+  static_assert(
+    std::is_same< Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmSpace >::Space
+                , Kokkos::HostSpace >::value, "" );
+
+  static_assert(
+    std::is_same< Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmHostPinnedSpace >::Space
+                , Kokkos::Experimental::ROCmHostPinnedSpace >::value, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility
+      < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCm >::Space
+      , Kokkos::HostSpace
+      >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility
+      < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmSpace >::Space
+      , Kokkos::HostSpace
+      >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility
+      < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmHostPinnedSpace >::Space
+      , Kokkos::HostSpace
+      >::accessible, "" );
+}
+
+template< class MemSpace, class ExecSpace >
+struct TestViewROCmAccessible {
+  enum { N = 1000 };
+
+  using V = Kokkos::View< double*, MemSpace >;
+
+  V m_base;
+
+  struct TagInit {};
+  struct TagTest {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagInit &, const int i ) const { m_base[i] = i + 1; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagTest &, const int i, long & error_count ) const
+  { if ( m_base[i] != i + 1 ) ++error_count; }
+
+  TestViewROCmAccessible()
+    : m_base( "base", N )
+    {}
+
+  static void run()
+  {
+    TestViewROCmAccessible self;
+    Kokkos::parallel_for( Kokkos::RangePolicy< typename MemSpace::execution_space, TagInit >( 0, N ), self );
+    MemSpace::execution_space::fence();
+
+    // Next access is a different execution space, must complete prior kernel.
+    long error_count = -1;
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagTest >( 0, N ), self, error_count );
+    EXPECT_EQ( error_count, 0 );
+  }
+};
+
+TEST_F( rocm, impl_view_accessible )
+{
+  TestViewROCmAccessible< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCm >::run();
+
+  TestViewROCmAccessible< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCm >::run();
+  TestViewROCmAccessible< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace::execution_space >::run();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
new file mode 100644
index 0000000000..ea39a25b5c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
@@ -0,0 +1,104 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
+{
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
+{
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
+{
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
+{
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
+{
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
+{
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
+{
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
+{
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp
new file mode 100644
index 0000000000..00a3a341bb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp
@@ -0,0 +1,63 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
+{
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
+{
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp
new file mode 100644
index 0000000000..c17b0722e9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp
new file mode 100644
index 0000000000..e723b43323
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp
new file mode 100644
index 0000000000..b1170a70f5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp
new file mode 100644
index 0000000000..0788a82ba4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp
new file mode 100644
index 0000000000..8d075a37c0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_atomic )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp
new file mode 100644
index 0000000000..b9dc782571
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp
new file mode 100644
index 0000000000..54c46095aa
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp
new file mode 100644
index 0000000000..369e16a795
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp
new file mode 100644
index 0000000000..b97926f98e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp
new file mode 100644
index 0000000000..a1d47e0fbd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp
new file mode 100644
index 0000000000..5be70dc22e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp
new file mode 100644
index 0000000000..8135476662
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp
new file mode 100644
index 0000000000..054bbd83c8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp
@@ -0,0 +1,75 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_for )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 0 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 2 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 1000 );
+}
+
+
+TEST_F( TEST_CATEGORY, team_reduce )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 1000 );
+}
+}
+
+#include 
+
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp
new file mode 100644
index 0000000000..ba0eb0e1bd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp
@@ -0,0 +1,82 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+#if !defined(KOKKOS_ROCM_CLANG_WORKAROUND)
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10000 );
+}
+#endif
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp
new file mode 100644
index 0000000000..351dfee2b5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_ROCM) || ( 8000 <= ROCM_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp
new file mode 100644
index 0000000000..3e6f559438
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp
new file mode 100644
index 0000000000..a7b2b9695d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp
new file mode 100644
index 0000000000..fa5b209f1b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp
new file mode 100644
index 0000000000..0af114c7ea
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp
new file mode 100644
index 0000000000..f0b95c0e00
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp
new file mode 100644
index 0000000000..5799ab816c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
index a6a76a03bd..bc39b1e160 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
@@ -48,3 +48,5 @@
 #include
 #include
 #include
+
+#include
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c13.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c13.cpp
new file mode 100644
index 0000000000..b716dc8254
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c13.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_test_unmanaged_subview_reset )
+{
+  TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c_all.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c_all.cpp
index 24dc6b5061..53e8573ea8 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c_all.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c_all.cpp
@@ -10,3 +10,4 @@
 #include 
 #include 
 #include 
+#include 
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp
new file mode 100644
index 0000000000..de1638de5e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/testmake.sh b/lib/kokkos/core/unit_test/testmake.sh
new file mode 100755
index 0000000000..b5d4e8874d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/testmake.sh
@@ -0,0 +1,18 @@
+#!/bin/bash
+if test "`basename $PWD`" = "cmaketest"; then 
+  outfile=$1
+else
+  outfile=config/tmpstore/$1
+fi
+
+grep_arch=`grep KOKKOS_ARCH    $outfile | grep $2 2>&1`
+grep_devs=`grep KOKKOS_DEVICES $outfile | grep $3 2>&1`
+if test -n "$grep_arch"; then 
+  if test -n "$grep_devs"; then 
+    echo Passed
+  else
+    echo Failed
+  fi
+else
+  echo Failed
+fi
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp
new file mode 100644
index 0000000000..25243273fe
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
index c11155c5c0..160b37a2c8 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
@@ -48,3 +48,5 @@
 #include
 #include
 #include
+
+#include
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c13.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c13.cpp
new file mode 100644
index 0000000000..1f9679d3ae
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c13.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_test_unmanaged_subview_reset )
+{
+  TestViewSubview::test_unmanaged_subview_reset< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp
new file mode 100644
index 0000000000..6b7dbb26db
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/doc/SAND2017-10464-Kokkos-Task-DAG.pdf b/lib/kokkos/doc/SAND2017-10464-Kokkos-Task-DAG.pdf
new file mode 100644
index 0000000000..571ebff401
Binary files /dev/null and b/lib/kokkos/doc/SAND2017-10464-Kokkos-Task-DAG.pdf differ
diff --git a/lib/kokkos/doc/develop_builds.md b/lib/kokkos/doc/develop_builds.md
new file mode 100644
index 0000000000..9a211fa776
--- /dev/null
+++ b/lib/kokkos/doc/develop_builds.md
@@ -0,0 +1,76 @@
+
+# Places to build options: architecture, device, advanced options, cuda options
+
+These are the files that need to be updated when a new architecture or device is
+added:
+
+  + generate_makefile.bash
+      * Interface for makefile system
+  + cmake/kokkos_options.cmake
+      * Interface for cmake system
+  + Makefile.kokkos
+      * Main logic for build (make and cmake) and defines (KokkosCore_config.h)
+  + core/unit_test/UnitTestConfig.make
+      * Unit test for Makefile.kokkos
+
+In general, an architecture is going to be from on of these platforms:
+  + AMD
+  + ARM
+  + IBM
+  + Intel
+  + Intel Xeon Phi
+  + NVIDIA
+Although not strictly necessary, it is helpful to keep things organized by
+grouping by platform.
+
+### generate_makefile.sh
+
+The bash code does not do any error checking on the `--arch=`  or `--device=`
+arguments thus strictly speaking you do not *need* to do anything to add a 
+device or architecture; however, you should add it to the help menu.  For the
+archictectures, please group by one of the platforms listed above.
+
+
+### cmake/kokkos_options.cmake and cmake/kokkos_settings.cmake
+
+The options for the CMake build system are: `-DKOKKOS_HOST_ARCH:STRING=` and
+`-DKOKKOS_ENABLE_:BOOL=`.  Although any string can be passed into
+KOKKOS_HOST_ARCH option, it is checked against an accepted list.  Likewise, the
+KOKKOS_ENABLE_ must have the option added AND it is formed using the
+list. Thus: 
+  + A new architecture should be added to the KOKKOS_HOST_ARCH_LIST variable.
+  + A new device should be added to the KOKKOS_DEVICES_LIST variable **AND** a
+    KOKKOS_ENABLE_ option specified (see KOKKOS_ENABLE_CUDA for
+    example).
+  + A new device should be added to the KOKKOS_DEVICES_LIST variable **AND** a
+
+The translation from option to the `KOKKOS_SETTINGS` is done in
+`kokkos_settings.cmake`.  This translation is automated for some types if you ad
+to the list, but for others, it may need to be hand coded. 
+
+
+### Makefile.kokkos
+
+This is the main coding used by both the make and cmake system for defining
+the sources (generated makefile and cmake snippets by `core/src/Makefile`), for
+setting the defines in KokkosCore_config.h, and defining various internal
+variables.  To understand how to add to this file, you should work closely with
+the Kokkos development team.
+
+
+### core/unit_test/UnitTestConfig.make
+
+This file is used to check the build system in a platform-independent way.  It
+works by looping over available architectures and devices; thus, you should add
+your new architecure to KOKKOS_ARCH_OPTIONS and your new device to 
+KOKKOS_DEVICE_OPTIONS to be tested.  The build system tests work by grepping the
+generated build files (automatically).  The header file tests work by diffing
+the generated file with results that are stored in
+`core/unit_tests/config/results` (namespaced by ARCH_DEVICE_).  Thus, you will
+need to add accepted results to this directory for diffing.
+
+The CMake build system is also tested in `core/unit_tests/config/cmaketest`.
+Because it uses cmake/kokkos_options.cmake, it already has the tests to loop
+over.  It is diffed with the same files that the build system is tested with.
+Thus, if you are consistent in all of the files listed, the unit tests should
+pass automatically.
diff --git a/lib/kokkos/example/cmake/Dependencies.cmake b/lib/kokkos/example/cmake/Dependencies.cmake
index ca50a45c11..ed1ec4c725 100644
--- a/lib/kokkos/example/cmake/Dependencies.cmake
+++ b/lib/kokkos/example/cmake/Dependencies.cmake
@@ -1,4 +1,3 @@
 TRIBITS_PACKAGE_DEFINE_DEPENDENCIES(
-  LIB_REQUIRED_PACKAGES KokkosCore KokkosContainers KokkosAlgorithms
   TEST_OPTIONAL_TPLS CUSPARSE MKL
   )
diff --git a/lib/kokkos/example/cmake_build/CMakeLists.txt b/lib/kokkos/example/cmake_build/CMakeLists.txt
index 4e149726ee..8e1aa04727 100644
--- a/lib/kokkos/example/cmake_build/CMakeLists.txt
+++ b/lib/kokkos/example/cmake_build/CMakeLists.txt
@@ -32,13 +32,13 @@
 #   4. make
 
 cmake_minimum_required(VERSION 3.1)
-project(Example CXX C)
+project(Example CXX C Fortran)
 
-set(CMAKE_CXX_STANDARD 11)
-set(CMAKE_CXX_EXTENSIONS OFF)
 list(APPEND CMAKE_CXX_FLAGS ${CMAKE_CXX_FLAGS} -O3)
 
 add_subdirectory(${Example_SOURCE_DIR}/../.. ${Example_BINARY_DIR}/kokkos)
 
-add_executable(example cmake_example.cpp)
+include_directories(${Kokkos_INCLUDE_DIRS_RET})
+
+add_executable(example cmake_example.cpp foo.f)
 target_link_libraries(example kokkos)
diff --git a/lib/kokkos/example/cmake_build/cmake_example.cpp b/lib/kokkos/example/cmake_build/cmake_example.cpp
index 4786eeb859..bba4b7bd01 100644
--- a/lib/kokkos/example/cmake_build/cmake_example.cpp
+++ b/lib/kokkos/example/cmake_build/cmake_example.cpp
@@ -44,6 +44,8 @@
 #include 
 #include 
 
+extern "C" void print_fortran_();
+
 int main(int argc, char* argv[]) {
   Kokkos::initialize(argc, argv);
   Kokkos::DefaultExecutionSpace::print_configuration(std::cout);
@@ -81,6 +83,8 @@ int main(int argc, char* argv[]) {
   count_time = timer.seconds();
   printf("Sequential: %ld    %10.6f\n", seq_count, count_time);
 
+  print_fortran_();
+
   Kokkos::finalize();
 
   return (count == seq_count) ? 0 : -1;
diff --git a/lib/kokkos/example/cmake_build/foo.f b/lib/kokkos/example/cmake_build/foo.f
new file mode 100644
index 0000000000..e618455283
--- /dev/null
+++ b/lib/kokkos/example/cmake_build/foo.f
@@ -0,0 +1,4 @@
+        FUNCTION print_fortran()
+          PRINT *, 'Hello World from Fortran'
+          RETURN
+        END
diff --git a/lib/kokkos/example/feint/Makefile b/lib/kokkos/example/feint/Makefile
index 9abf51d107..3f68c1c1cc 100644
--- a/lib/kokkos/example/feint/Makefile
+++ b/lib/kokkos/example/feint/Makefile
@@ -31,6 +31,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   OBJ_EXAMPLE_FEINT += feint_cuda.o
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+  OBJ_EXAMPLE_FEINT += feint_rocm.o
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
   OBJ_EXAMPLE_FEINT += feint_threads.o
 endif
diff --git a/lib/kokkos/example/feint/feint_rocm.cpp b/lib/kokkos/example/feint/feint_rocm.cpp
new file mode 100644
index 0000000000..2bb9e0ee15
--- /dev/null
+++ b/lib/kokkos/example/feint/feint_rocm.cpp
@@ -0,0 +1,67 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM )
+
+#include 
+
+namespace Kokkos {
+namespace Example {
+
+template void feint(
+  const unsigned global_elem_nx ,
+  const unsigned global_elem_ny ,
+  const unsigned global_elem_nz );
+
+template void feint(
+  const unsigned global_elem_nx ,
+  const unsigned global_elem_ny ,
+  const unsigned global_elem_nz );
+
+} /* namespace Example */
+} /* namespace Kokkos */
+
+#endif
+
diff --git a/lib/kokkos/example/feint/main.cpp b/lib/kokkos/example/feint/main.cpp
index 616e584bf6..57a8f8fafb 100644
--- a/lib/kokkos/example/feint/main.cpp
+++ b/lib/kokkos/example/feint/main.cpp
@@ -69,12 +69,26 @@ int main()
 
 #if defined( KOKKOS_ENABLE_OPENMP )
   {
-    // Use 4 cores per NUMA region, unless fewer available
 
-    const unsigned use_numa_count     = Kokkos::hwloc::get_available_numa_count();
-    const unsigned use_cores_per_numa = std::min( 4u , Kokkos::hwloc::get_available_cores_per_numa() );
+    int num_threads  = 0;
+    if ( Kokkos::hwloc::available() ) {
+      // Use 4 cores per NUMA region, unless fewer available
+      const unsigned use_numa_count     = Kokkos::hwloc::get_available_numa_count();
+      const unsigned use_cores_per_numa = std::min( 4u , Kokkos::hwloc::get_available_cores_per_numa() );
+      num_threads = use_numa_count * use_cores_per_numa;
 
-    Kokkos::OpenMP::initialize( use_numa_count * use_cores_per_numa );
+    }
+    else {
+      #pragma omp parallel
+      {
+        #pragma omp atomic
+        ++num_threads;
+      }
+      num_threads = std::max(4, num_threads/4);
+    }
+
+
+    Kokkos::OpenMP::initialize( num_threads );
 
     std::cout << "feint< OpenMP , NotUsingAtomic >" << std::endl ;
     Kokkos::Example::feint< Kokkos::OpenMP , false >();
diff --git a/lib/kokkos/example/fenl/fenl.cpp b/lib/kokkos/example/fenl/fenl.cpp
index 5a6dc7e241..62a614019c 100644
--- a/lib/kokkos/example/fenl/fenl.cpp
+++ b/lib/kokkos/example/fenl/fenl.cpp
@@ -110,6 +110,27 @@ Perf fenl< Kokkos::Cuda , Kokkos::Example::BoxElemPart::ElemQuadratic >(
 
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+
+template
+Perf fenl< Kokkos::Experimental::ROCm , Kokkos::Example::BoxElemPart::ElemLinear >(
+  MPI_Comm comm ,
+  const int use_print ,
+  const int use_trials ,
+  const int use_atomic ,
+  const int global_elems[] );
+
+
+template
+Perf fenl< Kokkos::Experimental::ROCm , Kokkos::Example::BoxElemPart::ElemQuadratic >(
+  MPI_Comm comm ,
+  const int use_print ,
+  const int use_trials ,
+  const int use_atomic ,
+  const int global_elems[] );
+
+#endif
+
 
 } /* namespace FENL */
 } /* namespace Example */
diff --git a/lib/kokkos/example/fenl/main.cpp b/lib/kokkos/example/fenl/main.cpp
index 33b0049bc6..0df5a60b89 100644
--- a/lib/kokkos/example/fenl/main.cpp
+++ b/lib/kokkos/example/fenl/main.cpp
@@ -67,6 +67,7 @@ enum { CMD_USE_THREADS = 0
      , CMD_USE_NUMA
      , CMD_USE_CORE_PER_NUMA
      , CMD_USE_CUDA
+     , CMD_USE_ROCM
      , CMD_USE_OPENMP
      , CMD_USE_CUDA_DEV
      , CMD_USE_FIXTURE_X
@@ -114,6 +115,9 @@ void print_cmdline( std::ostream & s , const int cmd[] )
   if ( cmd[ CMD_USE_CUDA ] ) {
     s << " CUDA(" << cmd[ CMD_USE_CUDA_DEV ] << ")" ;
   }
+  if ( cmd[ CMD_USE_ROCM ] ) {
+    s << " ROCM" ;
+  }
   if ( cmd[ CMD_USE_ATOMIC ] ) {
     s << " ATOMIC" ;
   }
@@ -167,6 +171,7 @@ void run( MPI_Comm comm , const int cmd[] )
     if ( cmd[ CMD_USE_THREADS ] ) { std::cout << "THREADS , " << cmd[ CMD_USE_THREADS ] ; }
     else if ( cmd[ CMD_USE_OPENMP ] ) { std::cout << "OPENMP , " << cmd[ CMD_USE_OPENMP ] ; }
     else if ( cmd[ CMD_USE_CUDA ] ) { std::cout << "CUDA" ; }
+    else if ( cmd[ CMD_USE_ROCM ] ) { std::cout << "ROCM" ; }
 
     if ( cmd[ CMD_USE_FIXTURE_QUADRATIC ] ) { std::cout << " , QUADRATIC-ELEMENT" ; }
     else { std::cout << " , LINEAR-ELEMENT" ; }
@@ -288,6 +293,9 @@ int main( int argc , char ** argv )
         cmdline[ CMD_USE_CUDA ] = 1 ;
         cmdline[ CMD_USE_CUDA_DEV ] = atoi( argv[++i] ) ;
       }
+      else if ( 0 == strcasecmp( argv[i] , "rocm" ) ) {
+        cmdline[ CMD_USE_ROCM ] = 1 ;
+      }
       else if ( 0 == strcasecmp( argv[i] , "fixture" ) ) {
         sscanf( argv[++i] , "%dx%dx%d" ,
                 cmdline + CMD_USE_FIXTURE_X ,
@@ -410,6 +418,21 @@ int main( int argc , char ** argv )
       Kokkos::HostSpace::execution_space::finalize();
     }
 
+#endif
+
+#if defined( KOKKOS_ENABLE_ROCM )
+    if ( cmdline[ CMD_USE_ROCM ] ) {
+      // Use the last device:
+
+      Kokkos::HostSpace::execution_space::initialize();
+      Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice( cmdline[ CMD_USE_ROCM ] ) );
+
+      run< Kokkos::Experimental::ROCm , Kokkos::Example::BoxElemPart::ElemLinear >( comm , cmdline );
+
+      Kokkos::Experimental::ROCm::finalize();
+      Kokkos::HostSpace::execution_space::finalize();
+    }
+
 #endif
 
   }
diff --git a/lib/kokkos/example/fixture/Main.cpp b/lib/kokkos/example/fixture/Main.cpp
index 9b2275ad27..1f17531bd0 100644
--- a/lib/kokkos/example/fixture/Main.cpp
+++ b/lib/kokkos/example/fixture/Main.cpp
@@ -300,5 +300,16 @@ int main()
     Kokkos::HostSpace::execution_space::finalize();
   }
 #endif
+
+#if defined( KOKKOS_ENABLE_ROCM )
+  {
+    std::cout << "test_fixture< ROCm >" << std::endl ;
+    Kokkos::HostSpace::execution_space::initialize();
+    Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice(0) );
+    Kokkos::Example::test_fixture< Kokkos::Experimental::ROCm >();
+    Kokkos::Experimental::ROCm::finalize();
+    Kokkos::HostSpace::execution_space::finalize();
+  }
+#endif
 }
 
diff --git a/lib/kokkos/example/fixture/TestFixture.cpp b/lib/kokkos/example/fixture/TestFixture.cpp
index 924cc39ce4..d47621b3cd 100644
--- a/lib/kokkos/example/fixture/TestFixture.cpp
+++ b/lib/kokkos/example/fixture/TestFixture.cpp
@@ -53,6 +53,10 @@ template void test_fixture< Kokkos::HostSpace::execution_space >();
 template void test_fixture();
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+template void test_fixture();
+#endif
+
 } /* namespace Example */
 } /* namespace Kokkos */
 
diff --git a/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp b/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
index fb33aef56e..b6b8b2f5e0 100644
--- a/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
+++ b/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
@@ -138,7 +138,16 @@ int main(int argc, char *argv[])
 #endif
 
 #ifdef KOKKOS_ENABLE_OPENMP
-  Kokkos::OpenMP::initialize( threads_count );
+  int num_threads = 0;
+  #pragma omp parallel
+  {
+    #pragma omp atomic
+    ++num_threads;
+  }
+  if( num_threads > 3 ) {
+    num_threads = std::max(4, num_threads/4);
+  }
+  Kokkos::OpenMP::initialize( num_threads );
   num_errors += G2L::run_openmp(num_ids,num_find_iterations);
   Kokkos::OpenMP::finalize();
 #endif
diff --git a/lib/kokkos/example/grow_array/main.cpp b/lib/kokkos/example/grow_array/main.cpp
index e7438a9bf4..3f1d534d93 100644
--- a/lib/kokkos/example/grow_array/main.cpp
+++ b/lib/kokkos/example/grow_array/main.cpp
@@ -88,7 +88,7 @@ int main( int argc , char ** argv )
 #if defined( KOKKOS_ENABLE_OPENMP )
   {
     std::cout << "Kokkos::OpenMP" << std::endl ;
-    Kokkos::OpenMP::initialize( num_threads , use_numa , use_core );
+    Kokkos::OpenMP::initialize();
     Example::grow_array< Kokkos::OpenMP >( length_array , span_values );
     Kokkos::OpenMP::finalize();
   }
diff --git a/lib/kokkos/example/tutorial/01_hello_world/Makefile b/lib/kokkos/example/tutorial/01_hello_world/Makefile
index 62ab22f17e..02a0fb10a0 100644
--- a/lib/kokkos/example/tutorial/01_hello_world/Makefile
+++ b/lib/kokkos/example/tutorial/01_hello_world/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 01_hello_world.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,7 +18,7 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 01_hello_world.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
@@ -37,7 +37,7 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
 	rm -f *.o *.cuda *.host
diff --git a/lib/kokkos/example/tutorial/01_hello_world_lambda/Makefile b/lib/kokkos/example/tutorial/01_hello_world_lambda/Makefile
index 52d5fb07c4..4fe3765c52 100644
--- a/lib/kokkos/example/tutorial/01_hello_world_lambda/Makefile
+++ b/lib/kokkos/example/tutorial/01_hello_world_lambda/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 01_hello_world_lambda.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -19,7 +19,7 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 01_hello_world_lambda.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
@@ -38,7 +38,7 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
 	rm -f *.o *.cuda *.host
diff --git a/lib/kokkos/example/tutorial/02_simple_reduce/Makefile b/lib/kokkos/example/tutorial/02_simple_reduce/Makefile
index d102af5151..bda28fbac0 100644
--- a/lib/kokkos/example/tutorial/02_simple_reduce/Makefile
+++ b/lib/kokkos/example/tutorial/02_simple_reduce/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 02_simple_reduce.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,20 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 02_simple_reduce.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS = 
+EXE = 02_simple_reduce.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
 
 DEPFLAGS = -M
 
@@ -37,10 +46,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/02_simple_reduce_lambda/Makefile b/lib/kokkos/example/tutorial/02_simple_reduce_lambda/Makefile
index 4545668b77..a9542c6a43 100644
--- a/lib/kokkos/example/tutorial/02_simple_reduce_lambda/Makefile
+++ b/lib/kokkos/example/tutorial/02_simple_reduce_lambda/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 02_simple_reduce_lambda.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -19,11 +19,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 02_simple_reduce_lambda.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 02_simple_reduce_lambda.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -38,10 +48,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/03_simple_view/Makefile b/lib/kokkos/example/tutorial/03_simple_view/Makefile
index e716b765e7..de994a8df9 100644
--- a/lib/kokkos/example/tutorial/03_simple_view/Makefile
+++ b/lib/kokkos/example/tutorial/03_simple_view/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 03_simple_view.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 03_simple_view.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 03_simple_view.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -33,14 +43,15 @@ include $(KOKKOS_PATH)/Makefile.kokkos
 
 build: $(EXE)
 
+#for unit testing only, for best preformance with OpenMP 4.0 or better
 test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/03_simple_view_lambda/Makefile b/lib/kokkos/example/tutorial/03_simple_view_lambda/Makefile
index b93c14910e..81910a4571 100644
--- a/lib/kokkos/example/tutorial/03_simple_view_lambda/Makefile
+++ b/lib/kokkos/example/tutorial/03_simple_view_lambda/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 03_simple_view_lambda.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -19,11 +19,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 03_simple_view_lambda.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 03_simple_view_lambda.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -38,10 +48,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/04_simple_memoryspaces/Makefile b/lib/kokkos/example/tutorial/04_simple_memoryspaces/Makefile
index 8dd7598f03..0e84ac9c68 100644
--- a/lib/kokkos/example/tutorial/04_simple_memoryspaces/Makefile
+++ b/lib/kokkos/example/tutorial/04_simple_memoryspaces/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 04_simple_memoryspaces.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 04_simple_memoryspaces.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 04_simple_memoryspaces.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/05_simple_atomics/Makefile b/lib/kokkos/example/tutorial/05_simple_atomics/Makefile
index d297d45576..67fbd90c55 100644
--- a/lib/kokkos/example/tutorial/05_simple_atomics/Makefile
+++ b/lib/kokkos/example/tutorial/05_simple_atomics/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 05_simple_atomics.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 05_simple_atomics.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 05_simple_atomics.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/CMakeLists.txt b/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/CMakeLists.txt
new file mode 100644
index 0000000000..d18938a61f
--- /dev/null
+++ b/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/CMakeLists.txt
@@ -0,0 +1,10 @@
+
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
+
+# This is a tutorial, not a test, so we don't ask CTest to run it.
+TRIBITS_ADD_EXECUTABLE(
+  tutorial_06_simple_mdrangepolicy
+  SOURCES simple_mdrangepolicy.cpp
+  COMM serial mpi
+  )
diff --git a/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/Makefile b/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/Makefile
new file mode 100644
index 0000000000..7d3498ed17
--- /dev/null
+++ b/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/Makefile
@@ -0,0 +1,48 @@
+KOKKOS_PATH = ../../..
+KOKKOS_SRC_PATH = ${KOKKOS_PATH}
+SRC = $(wildcard ${KOKKOS_SRC_PATH}/example/tutorial/06_simple_mdrangepolicy/*.cpp)
+vpath %.cpp $(sort $(dir $(SRC)))
+
+default: build
+	echo "Start Build"
+
+ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS = 
+EXE = 06_simple_mdrangepolicy.cuda
+KOKKOS_DEVICES = "Cuda,OpenMP"
+KOKKOS_ARCH = "SNB,Kepler35"
+else
+CXX = g++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =  
+EXE = 06_simple_mdrangepolicy.host
+KOKKOS_DEVICES = "OpenMP"
+KOKKOS_ARCH = "SNB"
+endif
+
+DEPFLAGS = -M
+
+OBJ = $(notdir $(SRC:.cpp=.o))
+LIB =
+
+include $(KOKKOS_PATH)/Makefile.kokkos
+
+build: $(EXE)
+
+test: $(EXE)
+	./$(EXE)
+
+$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+
+clean: kokkos-clean 
+	rm -f *.o *.cuda *.host
+
+# Compilation rules
+
+%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< -o $(notdir $@)
diff --git a/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/simple_mdrangepolicy.cpp b/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/simple_mdrangepolicy.cpp
new file mode 100644
index 0000000000..3712d6c5e2
--- /dev/null
+++ b/lib/kokkos/example/tutorial/06_simple_mdrangepolicy/simple_mdrangepolicy.cpp
@@ -0,0 +1,201 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+//
+// MDRangePolicy example with parallel_for and parallel_reduce:
+//   1. Start up Kokkos
+//   2. Execute a parallel_for loop in the default execution space,
+//      using a functor to define the loop body
+//   3. Shut down Kokkos
+//
+// Two examples are provided:
+// Example 1: Rank 2 case with minimal default parameters and arguments used 
+//            in the MDRangePolicy
+//
+// Example 2: Rank 3 case with additional outer/inner iterate pattern parameters
+//            and tile dims passed to the ctor
+
+
+// Simple functor for computing/storing the product of indices in a View v
+template < class ViewType >
+struct MDFunctor {
+
+  typedef long value_type;
+
+  ViewType v;
+  size_t   size;
+
+  MDFunctor( const ViewType & v_, const size_t size_ )
+    : v(v_), size(size_) {}
+
+  // 2D case - used by parallel_for
+  KOKKOS_INLINE_FUNCTION
+  void operator () (const int i, const int j) const {
+    v(i,j) = i*j; // compute the product of indices
+  }
+
+  // 3D case - used by parallel_for
+  KOKKOS_INLINE_FUNCTION
+  void operator () (const int i, const int j, const int k) const {
+    v(i,j,k) = i*j*k; // compute the product of indices
+  }
+
+  // 2D case - reduction
+  KOKKOS_INLINE_FUNCTION
+  void operator () (const int i, const int j, value_type & incorrect_count) const {
+    if ( v(i,j) != i*j ) {
+      incorrect_count += 1;
+    }
+  }
+
+  // 3D case - reduction
+  KOKKOS_INLINE_FUNCTION
+  void operator () (const int i, const int j, const int k, value_type & incorrect_count) const {
+    if ( v(i,j,k) != i*j*k ) {
+      incorrect_count += 1;
+    }
+  }
+
+};
+
+int main (int argc, char* argv[]) {
+  Kokkos::initialize (argc, argv);
+
+  // Bound(s) for MDRangePolicy 
+  const int n = 100;
+
+  // ViewType typedefs for Rank<2>, Rank<3> for example usage
+  typedef double ScalarType;
+  typedef typename Kokkos::View   ViewType_2D;
+  typedef typename Kokkos::View  ViewType_3D;
+
+  /////////////////////////////////////////////////////////////////////////////
+  // Explanation of MDRangePolicy usage, template parameters, constructor arguments
+  //
+  // MDRangePolicy typedefs for Rank<2>, Rank<3> cases
+  // Required template parameters: 
+  //   Kokkos::Rank: where N=rank
+  //
+  // Optional template parameters to Rank<...>:
+  //   Kokkos::Iterate::{Default,Left,Right}: Outer iteration pattern across tiles; 
+  //     defaults based on the execution space similar to Kokkos::Layout
+  //   Kokkos::Iterate::{Default,Left,Right}: Inner iteration pattern within tiles; 
+  //     defaults based on the execution space similar to Kokkos::Layout
+  //
+  //   e.g. typedef Rank<2, Iterate::Left, Iterate::Left> rank2ll;
+  //
+  //
+  // Optional template parameters to MDRangePolicy:
+  //   ExecutionSpace: Kokkos::Serial, Kokkos::OpenMP, Kokkos::Cuda, etc. 
+  //
+  //   Kokkos::IndexType< T >: where T = int, long, unsigned int, etc.
+  //
+  //   struct Tag{}: A user-provided tag for tagging functor operators
+  //
+  //   e.g. 1:  MDRangePolicy< Kokkos::Serial, Rank<2, Iterate::Left, Iterate::Left>, IndexType, Tag > mdpolicy;
+  //   e.g. 2:  MDRangePolicy< Kokkos::Serial, rank2ll, IndexType, Tag > mdpolicy;
+  //
+  //
+  // Required arguments to ctor:
+  //   {{ l0, l1, ... }}: Lower bounds, provided as Kokkos::Array or std::initializer_list
+  //   {{ u0, u1, ... }}: Upper bounds, provided as Kokkos::Array or std::initializer_list
+  //
+  // Optional arguments to ctor:
+  //   {{ t0, t1, ... }}: Tile dimensions, provided as Kokkos::Array or std::initializer_list
+  //                      defaults based on the execution space
+  //
+  //  e.g. mdpolicy( {{0,0}}, {{u0,u1}}, {{t0,t1}};
+  //   
+  /////////////////////////////////////////////////////////////////////////////
+
+  // Example 1: 
+  long incorrect_count_2d = 0;
+  {
+    // Rank<2> Case: Rank is provided, all other parameters are default
+    typedef typename Kokkos::Experimental::MDRangePolicy< Kokkos::Experimental::Rank<2> > MDPolicyType_2D;
+
+    // Construct 2D MDRangePolicy: lower and upper bounds provided, tile dims defaulted
+    MDPolicyType_2D mdpolicy_2d( {{0,0}}, {{n,n}} );
+
+    // Construct a 2D view to store result of product of indices
+    ViewType_2D v2("v2", n, n);
+
+    // Execute parallel_for with rank 2 MDRangePolicy
+    Kokkos::parallel_for( "md2d", mdpolicy_2d, MDFunctor(v2, n) );
+
+    // Check results with a parallel_reduce using the MDRangePolicy
+    Kokkos::parallel_reduce( "md2dredux", mdpolicy_2d, MDFunctor(v2, n), incorrect_count_2d );
+
+    printf("Rank 2 MDRangePolicy incorrect count: %ld\n", incorrect_count_2d); // should be 0
+  }
+
+
+  // Example 2: 
+  long incorrect_count_3d = 0;
+  {
+    // Rank<3> Case: Rank, inner iterate pattern, outer iterate pattern provided
+    typedef typename Kokkos::Experimental::MDRangePolicy< Kokkos::Experimental::Rank<3, Kokkos::Experimental::Iterate::Left, Kokkos::Experimental::Iterate::Left> > MDPolicyType_3D;
+
+    // Construct 3D MDRangePolicy: lower, upper bounds, tile dims provided
+    MDPolicyType_3D mdpolicy_3d( {{0,0,0}}, {{n,n,n}}, {{4,4,4}} );
+
+    // Construct a 3D view to store result of product of indices
+    ViewType_3D v3("v3", n, n, n);
+
+    // Execute parallel_for with rank 3 MDRangePolicy
+    Kokkos::parallel_for( "md3d", mdpolicy_3d, MDFunctor(v3, n) );
+
+    // Check results with a parallel_reduce using the MDRangePolicy
+    Kokkos::parallel_reduce( "md3dredux", mdpolicy_3d, MDFunctor(v3, n), incorrect_count_3d );
+
+    printf("Rank 3 MDRangePolicy incorrect count: %ld\n", incorrect_count_3d); // should be 0
+  }
+
+  Kokkos::finalize ();
+
+  return (incorrect_count_2d == long(0) && incorrect_count_3d == long(0)) ? 0 : -1;
+}
+
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/01_data_layouts/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/01_data_layouts/Makefile
index 956a4d1798..94ace811f3 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/01_data_layouts/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/01_data_layouts/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 01_data_layouts.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 01_data_layouts.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 01_data_layouts.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/02_memory_traits/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/02_memory_traits/Makefile
index 41697b0731..f64ee3540e 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/02_memory_traits/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/02_memory_traits/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 02_memory_traits.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 02_memory_traits.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 02_memory_traits.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/Makefile
index 8d0697aa21..ad70ee02d1 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/03_subviews/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 03_subviews.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 03_subviews.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 03_subviews.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/04_dualviews/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/04_dualviews/Makefile
index 0a3acd984f..e08be5c1df 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/04_dualviews/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/04_dualviews/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 04_dualviews.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 04_dualviews.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 04_dualviews.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile
index 615ee2887a..ffd8184304 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 05_NVIDIA_UVM.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,7 +18,7 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 05_NVIDIA_UVM.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
@@ -37,7 +37,7 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
 	rm -f *.o *.cuda *.host
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/06_AtomicViews/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/06_AtomicViews/Makefile
index dfb7d6df64..725d0de0e2 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/06_AtomicViews/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/06_AtomicViews/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 06_AtomicViews.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 06_AtomicViews.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 06_AtomicViews.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile
index 432a90126d..8983b46d60 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3 --default-stream per-thread 
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 07_Overlapping_DeepCopy.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,7 +18,7 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 07_Overlapping_DeepCopy.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
@@ -37,7 +37,7 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
 	rm -f *.o *.cuda *.host
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/Makefile
index bc4012f68c..12ac5652e5 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/Makefile
@@ -22,100 +22,102 @@ endif
 build:
 	mkdir -p 01_data_layouts
 	cd ./01_data_layouts; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_memory_traits
 	cd ./02_memory_traits; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_subviews
 	cd ./03_subviews; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 04_dualviews
 	cd ./04_dualviews; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 05_NVIDIA_UVM
 	cd ./05_NVIDIA_UVM; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
 	#mkdir -p 06_AtomicViews
 	#cd ./06_AtomicViews; \
-	#make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
 	#mkdir -p 07_Overlapping_DeepCopy
 	#cd ./07_Overlapping_DeepCopy; \
-	#make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
 
 build-insource:
 	cd ./01_data_layouts; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make build -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) build ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make build -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) build ${KOKKOS_SETTINGS}
+
 test:
 	cd ./01_data_layouts; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
 
 test-insource:
 	cd ./01_data_layouts; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make test -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) test ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make test -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) test ${KOKKOS_SETTINGS}
+
 clean:
 	cd ./01_data_layouts; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
 
 clean-insource:
 	cd ./01_data_layouts; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make clean ${KOKKOS_SETTINGS}
+	#$(MAKE) clean ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make clean ${KOKKOS_SETTINGS}
+	#$(MAKE) clean ${KOKKOS_SETTINGS}
diff --git a/lib/kokkos/example/tutorial/Algorithms/01_random_numbers/Makefile b/lib/kokkos/example/tutorial/Algorithms/01_random_numbers/Makefile
index 60f6f94cdf..386a87474d 100644
--- a/lib/kokkos/example/tutorial/Algorithms/01_random_numbers/Makefile
+++ b/lib/kokkos/example/tutorial/Algorithms/01_random_numbers/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 01_random_numbers.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 01_random_numbers.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 01_random_numbers.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Algorithms/Makefile b/lib/kokkos/example/tutorial/Algorithms/Makefile
index ad0b76f9d6..4e70ba7d97 100644
--- a/lib/kokkos/example/tutorial/Algorithms/Makefile
+++ b/lib/kokkos/example/tutorial/Algorithms/Makefile
@@ -22,22 +22,22 @@ endif
 build:
 	mkdir -p 01_random_numbers
 	cd ./01_random_numbers; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
 
 build-insource:
 	cd ./01_random_numbers; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 test:
 	cd ./01_random_numbers; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
 
 test-insource:
 	cd ./01_random_numbers; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 clean:
 	cd ./01_random_numbers; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
 
 clean-insource:
 	cd ./01_random_numbers; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
diff --git a/lib/kokkos/example/tutorial/CMakeLists.txt b/lib/kokkos/example/tutorial/CMakeLists.txt
index d1fd4c0ae9..613e460cad 100644
--- a/lib/kokkos/example/tutorial/CMakeLists.txt
+++ b/lib/kokkos/example/tutorial/CMakeLists.txt
@@ -4,6 +4,7 @@ TRIBITS_ADD_EXAMPLE_DIRECTORIES(02_simple_reduce)
 TRIBITS_ADD_EXAMPLE_DIRECTORIES(03_simple_view)
 TRIBITS_ADD_EXAMPLE_DIRECTORIES(04_simple_memoryspaces)
 TRIBITS_ADD_EXAMPLE_DIRECTORIES(05_simple_atomics)
+TRIBITS_ADD_EXAMPLE_DIRECTORIES(06_simple_mdrangepolicy)
 TRIBITS_ADD_EXAMPLE_DIRECTORIES(Advanced_Views)
 TRIBITS_ADD_EXAMPLE_DIRECTORIES(Hierarchical_Parallelism)
 
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile
index 8c50430c30..7282abc30c 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 01_thread_teams.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 01_thread_teams.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 01_thread_teams.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile
index b9b017bf1b..4049dbde34 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 01_thread_teams_lambda.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -19,11 +19,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 01_thread_teams_lambda.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 01_thread_teams_lambda.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -38,10 +48,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile
index bae9351229..fe882f36b8 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 02_nested_parallel_for.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 02_nested_parallel_for.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 02_nested_parallel_for.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile
index a041b69b56..4481889cdb 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 03_vectorization.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 03_vectorization.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 03_vectorization.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile
index 6418875c9e..0f0bcf70de 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile
@@ -10,7 +10,7 @@ ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
 CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS = 
+LDFLAGS = 
 EXE = 04_team_scan.cuda
 KOKKOS_DEVICES = "Cuda,OpenMP"
 KOKKOS_ARCH = "SNB,Kepler35"
@@ -18,11 +18,21 @@ else
 CXX = g++
 CXXFLAGS = -O3
 LINK = ${CXX}
-LINKFLAGS =  
+LDFLAGS =  
 EXE = 04_team_scan.host
 KOKKOS_DEVICES = "OpenMP"
 KOKKOS_ARCH = "SNB"
 endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = 04_team_scan.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
 
 DEPFLAGS = -M
 
@@ -37,10 +47,10 @@ test: $(EXE)
 	./$(EXE)
 
 $(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
-	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
 
 clean: kokkos-clean 
-	rm -f *.o *.cuda *.host
+	rm -f *.o *.cuda *.host *.rocm
 
 # Compilation rules
 
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile
index 44fdf90f8a..4bf6d487ae 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile
@@ -22,74 +22,74 @@ endif
 build:
 	mkdir -p 01_thread_teams
 	cd ./01_thread_teams; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 01_thread_teams_lambda
 	cd ./01_thread_teams_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_nested_parallel_for
 	cd ./02_nested_parallel_for; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_vectorization
 	cd ./03_vectorization; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 04_team_scan
 	cd ./04_team_scan; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
 
 build-insource:
 	cd ./01_thread_teams; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 test:
 	cd ./01_thread_teams; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
 
 test-insource:
 	cd ./01_thread_teams; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 clean:
 	cd ./01_thread_teams; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
 
 clean-insource:
 	cd ./01_thread_teams; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
diff --git a/lib/kokkos/example/tutorial/Makefile b/lib/kokkos/example/tutorial/Makefile
index 063ace8aab..7b2732eeed 100644
--- a/lib/kokkos/example/tutorial/Makefile
+++ b/lib/kokkos/example/tutorial/Makefile
@@ -23,152 +23,152 @@ endif
 build:
 	mkdir -p 01_hello_world
 	cd ./01_hello_world; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 01_hello_world_lambda
 	cd ./01_hello_world_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_simple_reduce
 	cd ./02_simple_reduce; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_simple_reduce_lambda
 	cd ./02_simple_reduce_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_simple_view
 	cd ./03_simple_view; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_simple_view_lambda
 	cd ./03_simple_view_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 04_simple_memoryspaces
 	cd ./04_simple_memoryspaces; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 05_simple_atomics
 	cd ./05_simple_atomics; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p Advanced_Views
 	cd ./Advanced_Views; \
-	make build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	mkdir -p Algorithms
 	cd ./Algorithms; \
-	make build -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	mkdir -p Hierarchical_Parallelism
 	cd ./Hierarchical_Parallelism; \
-	make build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 
 build-insource:
 	cd ./01_hello_world; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 test:
 	cd ./01_hello_world; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make test -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 
 test-insource:
 	cd ./01_hello_world; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 clean:
 	cd ./01_hello_world; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 
 clean-insource:
 	cd ./01_hello_world; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
diff --git a/lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt b/lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt
new file mode 100644
index 0000000000..7c78db840f
--- /dev/null
+++ b/lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt
@@ -0,0 +1,10 @@
+
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
+
+# This is a tutorial, not a test, so we don't ask CTest to run it.
+TRIBITS_ADD_EXECUTABLE(
+  tutorial_02_simple_reduce
+  SOURCES simple_reduce.cpp
+  COMM serial mpi
+  )
diff --git a/lib/kokkos/example/tutorial/launch_bounds/Makefile b/lib/kokkos/example/tutorial/launch_bounds/Makefile
new file mode 100644
index 0000000000..4a1bf17344
--- /dev/null
+++ b/lib/kokkos/example/tutorial/launch_bounds/Makefile
@@ -0,0 +1,66 @@
+KOKKOS_PATH = ../../..
+KOKKOS_SRC_PATH = ${KOKKOS_PATH}
+SRC = $(wildcard ${KOKKOS_SRC_PATH}/example/tutorial/launch_bounds/*.cpp)
+vpath %.cpp $(sort $(dir $(SRC)))
+
+default: build
+	echo "Start Build"
+
+ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS = 
+EXE = launch_bounds.cuda
+KOKKOS_DEVICES = "Cuda,OpenMP"
+KOKKOS_ARCH = "SNB,Kepler35"
+else
+CXX = g++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =  
+EXE = launch_bounds.host
+KOKKOS_DEVICES = "OpenMP"
+KOKKOS_ARCH = "SNB"
+endif
+ifneq (,$(findstring ROCm,$(KOKKOS_DEVICES)))
+CXX = /opt/rocm/hcc/bin/clang++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LDFLAGS =
+EXE = launch_bounds.rocm
+KOKKOS_DEVICES = "ROCm"
+KOKKOS_ARCH = "Fiji"
+endif
+
+
+# WAR for "undefined memcpy" w/ Ubuntu + CUDA 7.5
+CXXFLAGS += -D_FORCE_INLINES
+# Additional compile-time information
+CXXFLAGS += -Xptxas=-v
+
+DEPFLAGS = -M
+
+OBJ = $(notdir $(SRC:.cpp=.o))
+LIB =
+
+include $(KOKKOS_PATH)/Makefile.kokkos
+
+temp:
+	echo $(KOKKOS_INTERNAL_USE_CUDA) $(CUDA_PATH)
+
+build: $(EXE)
+
+test: $(EXE)
+	./$(EXE)
+
+$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+
+clean: kokkos-clean 
+	rm -f *.o *.cuda *.rocm
+
+# Compilation rules
+
+%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< -o $(notdir $@)
diff --git a/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp b/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
new file mode 100644
index 0000000000..9a26eda507
--- /dev/null
+++ b/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
@@ -0,0 +1,173 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+//
+// First reduction (parallel_reduce) example:
+//   1. Start up Kokkos
+//   2. Execute a parallel_reduce loop in the default execution space,
+//      using a functor to define the loop body
+//   3. Shut down Kokkos
+//
+struct collision {
+// Reduction functor
+// For each i, we generate 10 hashes, look for and count collisions
+// We use parallel_reduce to count the total collisions
+// Note that we're just counting collisions within the 10 generated
+// one i.
+// This function was chosen as one that very simply can increase the
+// register count.
+  typedef int value_type;
+
+  KOKKOS_INLINE_FUNCTION
+  int hash(int q) const {
+	  // A simple hash by Justin Sobel
+	  // Thanks to Arash Partow (partow.net)
+	  char* fourchars = (char*)&q;
+	  int hash = 1315423911;
+	  for (int i=0; i<4; fourchars++, i++) {
+		  hash ^= ((hash<<5) + *fourchars + (hash >> 2));
+	  }
+	  return hash;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator () (const int i, int& lsum) const {
+	  //This is a silly function which generates 10 hashes
+	  // then checks for collisions
+	  int a = hash(i)%64;
+	  int b = hash(i*3)%64;
+	  int c = hash(i*5)%64;
+	  int d = hash(i*7)%64;
+	  int e = hash(i*11)%64;
+	  int f = hash(i*17)%64;
+	  int g = hash(i*23)%64;
+	  int h = hash(i*29)%64;
+	  int j = hash(i*31)%64;
+	  int k = hash(i*37)%64;
+
+
+	  if (a==b) lsum++;
+	  if (a==c) lsum++;
+	  if (a==d) lsum++;
+	  if (a==e) lsum++;
+	  if (a==f) lsum++;
+	  if (a==g) lsum++;
+	  if (a==h) lsum++;
+	  if (a==j) lsum++;
+	  if (a==k) lsum++;
+	  if (b==c) lsum++;
+	  if (b==d) lsum++;
+	  if (b==e) lsum++;
+	  if (b==f) lsum++;
+	  if (b==g) lsum++;
+	  if (b==h) lsum++;
+	  if (b==j) lsum++;
+	  if (b==k) lsum++;
+	  if (c==d) lsum++;
+	  if (c==e) lsum++;
+	  if (c==f) lsum++;
+	  if (c==g) lsum++;
+	  if (c==h) lsum++;
+	  if (c==j) lsum++;
+	  if (c==k) lsum++;
+	  if (d==e) lsum++;
+	  if (d==f) lsum++;
+	  if (d==g) lsum++;
+	  if (d==h) lsum++;
+	  if (d==j) lsum++;
+	  if (d==k) lsum++;
+	  if (e==f) lsum++;
+	  if (e==g) lsum++;
+	  if (e==h) lsum++;
+	  if (e==j) lsum++;
+	  if (e==k) lsum++;
+	  if (f==g) lsum++;
+	  if (f==h) lsum++;
+	  if (f==j) lsum++;
+	  if (f==k) lsum++;
+	  if (g==h) lsum++;
+	  if (g==j) lsum++;
+	  if (g==k) lsum++;
+	  if (h==j) lsum++;
+	  if (h==k) lsum++;
+	  if (j==k) lsum++;
+  }
+
+
+
+};
+
+int main (int argc, char* argv[]) {
+  Kokkos::initialize (argc, argv);
+  const int n = 10000;
+
+  // Compute and count hash collisions in
+  // parallel, using Kokkos.
+  // This is not really a useful algorithm, but it demonstrates the
+  // LaunchBounds functionality
+  int sum1 = 0;
+  int sum2 = 0;
+  
+  //Without LaunchBounds, the kernel uses 56 registers
+  Kokkos::parallel_reduce (n, collision (), sum1);
+
+  //With LaunchBounds, we can reduce the register usage to 32
+  Kokkos::parallel_reduce (Kokkos::RangePolicy>(0,n), collision (), sum2);
+
+  printf ("Number of collisions, "
+          "computed in parallel, is %i\n", sum1);
+
+  if (sum1 != sum2) {
+	  printf( "Uh-oh! Results do not match\n");
+	  return -1;
+  }
+
+  Kokkos::finalize();
+  
+
+  return 0;
+}
+
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 5f2442102d..521a77d1af 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -1,7 +1,6 @@
 #!/bin/bash
 
 KOKKOS_DEVICES=""
-MAKE_J_OPTION="32"
 
 KOKKOS_DO_EXAMPLES="1"
 
@@ -32,6 +31,9 @@ do
       KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda"
       CUDA_PATH="${key#*=}"
       ;;
+    --with-rocm)
+      KOKKOS_DEVICES="${KOKKOS_DEVICES},ROCm"
+      ;;
     --with-openmp)
       KOKKOS_DEVICES="${KOKKOS_DEVICES},OpenMP"
       ;;
@@ -57,6 +59,9 @@ do
     --with-hwloc*)
       HWLOC_PATH="${key#*=}"
       ;;
+    --with-memkind*)
+      MEMKIND_PATH="${key#*=}"
+      ;;
     --arch*)
       KOKKOS_ARCH="${key#*=}"
       ;;
@@ -70,7 +75,8 @@ do
       KOKKOS_DEBUG=yes
       ;;
     --make-j*)
-      MAKE_J_OPTION="${key#*=}"
+      echo "Warning: ${key} is deprecated"
+      echo "Call make with appropriate -j flag"
       ;;
     --no-examples)
       KOKKOS_DO_EXAMPLES="0"
@@ -110,23 +116,36 @@ do
       echo "--with-devices:                       Explicitly add a set of backends."
       echo ""
       echo "--arch=[OPT]:  Set target architectures. Options are:"
+      echo "               [AMD]"
+      echo "                 AMDAVX         = AMD CPU"
+      echo "               [ARM]"
       echo "                 ARMv80         = ARMv8.0 Compatible CPU"
       echo "                 ARMv81         = ARMv8.1 Compatible CPU"
       echo "                 ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU"
+      echo "               [IBM]"
+      echo "                 BGQ            = IBM Blue Gene Q"
+      echo "                 Power7         = IBM POWER7 and POWER7+ CPUs"
+      echo "                 Power8         = IBM POWER8 CPUs"
+      echo "                 Power9         = IBM POWER9 CPUs"
+      echo "               [Intel]"
+      echo "                 WSM            = Intel Westmere CPUs"
       echo "                 SNB            = Intel Sandy/Ivy Bridge CPUs"
       echo "                 HSW            = Intel Haswell CPUs"
       echo "                 BDW            = Intel Broadwell Xeon E-class CPUs"
       echo "                 SKX            = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)"
+      echo "               [Intel Xeon Phi]"
       echo "                 KNC            = Intel Knights Corner Xeon Phi"
       echo "                 KNL            = Intel Knights Landing Xeon Phi"
+      echo "               [NVIDIA]"
       echo "                 Kepler30       = NVIDIA Kepler generation CC 3.0"
+      echo "                 Kepler32       = NVIDIA Kepler generation CC 3.2"
       echo "                 Kepler35       = NVIDIA Kepler generation CC 3.5"
       echo "                 Kepler37       = NVIDIA Kepler generation CC 3.7"
+      echo "                 Maxwell50      = NVIDIA Maxwell generation CC 5.0"
+      echo "                 Maxwell52      = NVIDIA Maxwell generation CC 5.2"
+      echo "                 Maxwell53      = NVIDIA Maxwell generation CC 5.3"
       echo "                 Pascal60       = NVIDIA Pascal generation CC 6.0"
       echo "                 Pascal61       = NVIDIA Pascal generation CC 6.1"
-      echo "                 Maxwell50      = NVIDIA Maxwell generation CC 5.0"
-      echo "                 Power8         = IBM POWER8 CPUs"
-      echo "                 Power9         = IBM POWER9 CPUs"
       echo ""
       echo "--compiler=/Path/To/Compiler  Set the compiler."
       echo "--debug,-dbg:                 Enable Debugging."
@@ -140,12 +159,17 @@ do
       echo "                                -lpthread, etc.)."
       echo "--with-gtest=/Path/To/Gtest:  Set path to gtest.  (Used in unit and performance"
       echo "                                tests.)"
-      echo "--with-hwloc=/Path/To/Hwloc:  Set path to hwloc."
+      echo "--with-hwloc=/Path/To/Hwloc:  Set path to hwloc library."
+      echo "--with-memkind=/Path/To/MemKind:  Set path to memkind library."
       echo "--with-options=[OPT]:         Additional options to Kokkos:"
+      echo "                                compiler_warnings"
       echo "                                aggressive_vectorization = add ivdep on loops"
+      echo "                                disable_profiling = do not compile with profiling hooks"
+      echo "                                "
       echo "--with-cuda-options=[OPT]:    Additional options to CUDA:"
       echo "                                force_uvm, use_ldg, enable_lambda, rdc"
-      echo "--make-j=[NUM]:               Set -j flag used during build."
+      echo "--make-j=[NUM]:               DEPRECATED: call make with appropriate"
+      echo "                                -j flag"
       exit 0
       ;;
     *)
@@ -213,7 +237,17 @@ else
 fi
 
 if [ ${#HWLOC_PATH} -gt 0 ]; then
-  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH} KOKKOS_USE_TPLS=hwloc"
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH}"
+  KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},hwloc"
+fi
+
+if [ ${#MEMKIND_PATH} -gt 0 ]; then
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} MEMKIND_PATH=${MEMKIND_PATH}" 
+  KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},experimental_memkind"
+fi
+
+if [ ${#KOKKOS_USE_TPLS} -gt 0 ]; then
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_USE_TPLS=${KOKKOS_USE_TPLS}"
 fi
 
 if [ ${#QTHREADS_PATH} -gt 0 ]; then
@@ -237,27 +271,28 @@ else
   KOKKOS_INSTALL_PATH=${KOKKOS_TEST_INSTALL_PATH}
 fi
 
-mkdir install
-echo "#Makefile to satisfy existens of target kokkos-clean before installing the library" > install/Makefile.kokkos
-echo "kokkos-clean:" >> install/Makefile.kokkos
-echo "" >> install/Makefile.kokkos
-mkdir core
-mkdir core/unit_test
-mkdir core/perf_test
-mkdir containers
-mkdir containers/unit_tests
-mkdir containers/performance_tests
-mkdir algorithms
-mkdir algorithms/unit_tests
-mkdir algorithms/performance_tests
-mkdir example
-mkdir example/fixture
-mkdir example/feint
-mkdir example/fenl
-mkdir example/tutorial
+mkdir -p install
+gen_makefile=Makefile.kokkos
+echo "#Makefile to satisfy existens of target kokkos-clean before installing the library" > install/${gen_makefile}
+echo "kokkos-clean:" >> install/${gen_makefile}
+echo "" >> install/${gen_makefile}
+mkdir -p core
+mkdir -p core/unit_test
+mkdir -p core/perf_test
+mkdir -p containers
+mkdir -p containers/unit_tests
+mkdir -p containers/performance_tests
+mkdir -p algorithms
+mkdir -p algorithms/unit_tests
+mkdir -p algorithms/performance_tests
+mkdir -p example
+mkdir -p example/fixture
+mkdir -p example/feint
+mkdir -p example/fenl
+mkdir -p example/tutorial
 
 if [ ${#KOKKOS_ENABLE_EXAMPLE_ICHOL} -gt 0 ]; then
-  mkdir example/ichol
+  mkdir -p example/ichol
 fi
 
 KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}"
@@ -266,115 +301,115 @@ KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}"
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/unit_test/Makefile
 echo "" >> core/unit_test/Makefile
 echo "all:" >> core/unit_test/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS}" >> core/unit_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS}" >> core/unit_test/Makefile
 echo "" >> core/unit_test/Makefile
 echo "test: all" >> core/unit_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} test" >> core/unit_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} test" >> core/unit_test/Makefile
 echo "" >> core/unit_test/Makefile
 echo "clean:" >> core/unit_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/unit_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/unit_test/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/perf_test/Makefile
 echo "" >> core/perf_test/Makefile
 echo "all:" >> core/perf_test/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS}" >> core/perf_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS}" >> core/perf_test/Makefile
 echo "" >> core/perf_test/Makefile
 echo "test: all" >> core/perf_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} test" >> core/perf_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} test" >> core/perf_test/Makefile
 echo "" >> core/perf_test/Makefile
 echo "clean:" >> core/perf_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/perf_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/perf_test/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/unit_tests/Makefile
 echo "" >> containers/unit_tests/Makefile
 echo "all:" >> containers/unit_tests/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/unit_tests/Makefile
 echo "" >> containers/unit_tests/Makefile
 echo "test: all" >> containers/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/unit_tests/Makefile
 echo "" >> containers/unit_tests/Makefile
 echo "clean:" >> containers/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/unit_tests/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/performance_tests/Makefile
 echo "" >> containers/performance_tests/Makefile
 echo "all:" >> containers/performance_tests/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/performance_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/performance_tests/Makefile
 echo "" >> containers/performance_tests/Makefile
 echo "test: all" >> containers/performance_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/performance_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/performance_tests/Makefile
 echo "" >> containers/performance_tests/Makefile
 echo "clean:" >> containers/performance_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/performance_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/performance_tests/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > algorithms/unit_tests/Makefile
 echo "" >> algorithms/unit_tests/Makefile
 echo "all:" >> algorithms/unit_tests/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> algorithms/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> algorithms/unit_tests/Makefile
 echo "" >> algorithms/unit_tests/Makefile
 echo "test: all" >> algorithms/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> algorithms/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> algorithms/unit_tests/Makefile
 echo "" >> algorithms/unit_tests/Makefile
 echo "clean:" >> algorithms/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> algorithms/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> algorithms/unit_tests/Makefile
 
 KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_TEST_INSTALL_PATH}"
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fixture/Makefile
 echo "" >> example/fixture/Makefile
 echo "all:" >> example/fixture/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS}" >> example/fixture/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS}" >> example/fixture/Makefile
 echo "" >> example/fixture/Makefile
 echo "test: all" >> example/fixture/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} test" >> example/fixture/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} test" >> example/fixture/Makefile
 echo "" >> example/fixture/Makefile
 echo "clean:" >> example/fixture/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} clean" >> example/fixture/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} clean" >> example/fixture/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/feint/Makefile
 echo "" >> example/feint/Makefile
 echo "all:" >> example/feint/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS}" >> example/feint/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS}" >> example/feint/Makefile
 echo "" >> example/feint/Makefile
 echo "test: all" >> example/feint/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} test" >> example/feint/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} test" >> example/feint/Makefile
 echo "" >> example/feint/Makefile
 echo "clean:" >> example/feint/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} clean" >> example/feint/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} clean" >> example/feint/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fenl/Makefile
 echo "" >> example/fenl/Makefile
 echo "all:" >> example/fenl/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS}" >> example/fenl/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS}" >> example/fenl/Makefile
 echo "" >> example/fenl/Makefile
 echo "test: all" >> example/fenl/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} test" >> example/fenl/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} test" >> example/fenl/Makefile
 echo "" >> example/fenl/Makefile
 echo "clean:" >> example/fenl/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} clean" >> example/fenl/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} clean" >> example/fenl/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/tutorial/Makefile
 echo "" >> example/tutorial/Makefile
 echo "build:" >> example/tutorial/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} build">> example/tutorial/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} build">> example/tutorial/Makefile
 echo "" >> example/tutorial/Makefile
 echo "test: build" >> example/tutorial/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} test" >> example/tutorial/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} test" >> example/tutorial/Makefile
 echo "" >> example/tutorial/Makefile
 echo "clean:" >> example/tutorial/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile
 
 if [ ${#KOKKOS_ENABLE_EXAMPLE_ICHOL} -gt 0 ]; then
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/ichol/Makefile
 echo "" >> example/ichol/Makefile
 echo "all:" >> example/ichol/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS}" >> example/ichol/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS}" >> example/ichol/Makefile
 echo "" >> example/ichol/Makefile
 echo "test: all" >> example/ichol/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} test" >> example/ichol/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} test" >> example/ichol/Makefile
 echo "" >> example/ichol/Makefile
 echo "clean:" >> example/ichol/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} clean" >> example/ichol/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} clean" >> example/ichol/Makefile
 fi
 
 KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}"
@@ -385,62 +420,64 @@ echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > Makefile
 echo "" >> Makefile
 echo "kokkoslib:" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} build-lib" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} build-lib" >> Makefile
 echo "" >> Makefile
 echo "install: kokkoslib" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} install" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} install" >> Makefile
 echo "" >> Makefile
 echo "kokkoslib-test:" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} build-lib" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} build-lib" >> Makefile
 echo "" >> Makefile
 echo "install-test: kokkoslib-test" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} install" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} install" >> Makefile
 echo "" >> Makefile
 echo "build-test: install-test" >> Makefile
-echo -e "\tmake -C core/unit_test" >> Makefile
-echo -e "\tmake -C core/perf_test" >> Makefile
-echo -e "\tmake -C containers/unit_tests" >> Makefile
-echo -e "\tmake -C containers/performance_tests" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test" >> Makefile
+echo -e "\t\$(MAKE) -C core/perf_test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests" >> Makefile
+echo -e "\t\$(MAKE) -C containers/performance_tests" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
-echo -e "\tmake -C example/fixture" >> Makefile
-echo -e "\tmake -C example/feint" >> Makefile
-echo -e "\tmake -C example/fenl" >> Makefile
-echo -e "\tmake -C example/tutorial build" >> Makefile
+echo -e "\t\$(MAKE) -C example/fixture" >> Makefile
+echo -e "\t\$(MAKE) -C example/feint" >> Makefile
+echo -e "\t\$(MAKE) -C example/fenl" >> Makefile
+echo -e "\t\$(MAKE) -C example/tutorial build" >> Makefile
 fi
 echo "" >> Makefile
 echo "test: build-test" >> Makefile
-echo -e "\tmake -C core/unit_test test" >> Makefile
-echo -e "\tmake -C core/perf_test test" >> Makefile
-echo -e "\tmake -C containers/unit_tests test" >> Makefile
-echo -e "\tmake -C containers/performance_tests test" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile
+echo -e "\t\$(MAKE) -C core/perf_test test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/performance_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
-echo -e "\tmake -C example/fixture test" >> Makefile
-echo -e "\tmake -C example/feint test" >> Makefile
-echo -e "\tmake -C example/fenl test" >> Makefile
-echo -e "\tmake -C example/tutorial test" >> Makefile
+echo -e "\t\$(MAKE) -C example/fixture test" >> Makefile
+echo -e "\t\$(MAKE) -C example/feint test" >> Makefile
+echo -e "\t\$(MAKE) -C example/fenl test" >> Makefile
+echo -e "\t\$(MAKE) -C example/tutorial test" >> Makefile
 fi
 echo "" >> Makefile
 echo "unit-tests-only:" >> Makefile
-echo -e "\tmake -C core/unit_test test" >> Makefile
-echo -e "\tmake -C containers/unit_tests test" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile
 echo "" >> Makefile
+
 echo "clean:" >> Makefile
-echo -e "\tmake -C core/unit_test clean" >> Makefile
-echo -e "\tmake -C core/perf_test clean" >> Makefile
-echo -e "\tmake -C containers/unit_tests clean" >> Makefile
-echo -e "\tmake -C containers/performance_tests clean" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests clean" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test clean" >> Makefile
+echo -e "\t\$(MAKE) -C core/perf_test clean" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests clean" >> Makefile
+echo -e "\t\$(MAKE) -C containers/performance_tests clean" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests clean" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
-echo -e "\tmake -C example/fixture clean" >> Makefile
-echo -e "\tmake -C example/feint clean" >> Makefile
-echo -e "\tmake -C example/fenl clean" >> Makefile
-echo -e "\tmake -C example/tutorial clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/fixture clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/feint clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/fenl clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/tutorial clean" >> Makefile
 fi
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} clean" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} clean" >> Makefile
+
diff --git a/lib/latte/.gitignore b/lib/latte/.gitignore
new file mode 100644
index 0000000000..a4c2a2362e
--- /dev/null
+++ b/lib/latte/.gitignore
@@ -0,0 +1,5 @@
+# files and folders to ignore
+/filelink
+/liblink
+/includelink
+/LATTE-master
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
new file mode 100644
index 0000000000..37cb5d6b17
--- /dev/null
+++ b/lib/latte/Install.py
@@ -0,0 +1,177 @@
+#!/usr/bin/env python
+
+# Install.py tool to download, unpack, build, and link to the LATTE library
+# used to automate the steps described in the README file in this dir
+
+from __future__ import print_function
+import sys,os,re,subprocess
+
+# help message
+
+help = """
+Syntax from src dir: make lib-latte args="-b"
+                     make lib-latte args="-p /usr/local/latte"
+                     make lib-latte args="-m gfortran"
+Syntax from lib dir: python Install.py -b
+                     python Install.py -p /usr/local/latte
+                     python Install.py -m gfortran
+
+specify one or more options, order does not matter
+
+  -b = download and build the LATTE library
+  -p = specify folder of existing LATTE installation
+  -m = copy Makefile.lammps.suffix to Makefile.lammps
+
+Example:
+
+make lib-latte args="-b -m gfortran"   # download/build in lib/latte
+make lib-latte args="-p $HOME/latte"   # use existing LATTE installation
+"""
+
+# settings
+
+url = "https://github.com/lanl/LATTE/archive/master.tar.gz"
+
+# print error message or help
+
+def error(str=None):
+  if not str: print(help)
+  else: print("ERROR",str)
+  sys.exit()
+
+# expand to full path name
+# process leading '~' or relative path
+
+def fullpath(path):
+  return os.path.abspath(os.path.expanduser(path))
+
+def which(program):
+  def is_exe(fpath):
+    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
+
+  fpath, fname = os.path.split(program)
+  if fpath:
+    if is_exe(program):
+      return program
+  else:
+    for path in os.environ["PATH"].split(os.pathsep):
+      path = path.strip('"')
+      exe_file = os.path.join(path, program)
+      if is_exe(exe_file):
+        return exe_file
+
+  return None
+
+def geturl(url,fname):
+  success = False
+
+  if which('curl') != None:
+    cmd = 'curl -L -o "%s" %s' % (fname,url)
+    print(cmd)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success and which('wget') != None:
+    cmd = 'wget -O "%s" %s' % (fname,url)
+    print(cmd)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success:
+    error("Failed to download source code with 'curl' or 'wget'")
+  return
+
+# parse args
+
+args = sys.argv[1:]
+nargs = len(args)
+if nargs == 0: error()
+
+homepath = "."
+homedir = "LATTE-master"
+
+buildflag = False
+pathflag = False
+suffixflag = False
+linkflag = True
+
+iarg = 0
+while iarg < nargs:
+  if args[iarg] == "-p":
+    if iarg+2 > nargs: error()
+    lattedir = fullpath(args[iarg+1])
+    pathflag = True
+    iarg += 2
+  elif args[iarg] == "-b":
+    buildflag = True
+    iarg += 1
+  elif args[iarg] == "-m":
+    if iarg+2 > nargs: error()
+    suffix = args[iarg+1]
+    suffixflag = True
+    iarg += 2
+  else: error()
+
+if (buildflag and pathflag):
+    error("Cannot use -b and -p flag at the same time")
+
+if buildflag:
+  lattepath = fullpath(homepath)
+  lattedir = "%s/%s" % (lattepath,homedir)
+
+if pathflag:
+  if not os.path.isdir(lattedir): error("LATTE path does not exist")
+
+# download and unpack LATTE tarball
+
+if buildflag:
+  print("Downloading LATTE ...")
+  geturl(url,"master.tar.gz")
+
+  print("Unpacking LATTE zipfile ...")
+  if os.path.exists(lattedir):
+    cmd = 'rm -rf "%s"' % lattedir
+    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; tar zxvf master.tar.gz' % lattepath
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  os.remove("%s/master.tar.gz" % lattepath)
+
+# build LATTE
+
+if buildflag:
+  print("Building LATTE ...")
+  cmd = 'cd "%s"; make' % lattedir
+  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  print(txt.decode('UTF-8'))
+
+# create 3 links in lib/latte to LATTE dirs
+# do this -b or -p is set
+  
+if buildflag or pathflag:
+  print("Creating links to LATTE files")
+  if os.path.isfile("includelink") or os.path.islink("includelink"):
+    os.remove("includelink")
+  if os.path.isfile("liblink") or os.path.islink("liblink"):
+    os.remove("liblink")
+  if os.path.isfile("filelink.o") or os.path.islink("filelink.o"):
+    os.remove("filelink.o")
+  cmd = 'ln -s "%s/src" includelink' % lattedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'ln -s "%s" liblink' % lattedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'ln -s "%s/src/latte_c_bind.o" filelink.o' % lattedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+
+# copy Makefile.lammps.suffix to Makefile.lammps
+
+if suffixflag:
+  print("Creating Makefile.lammps")
+  if os.path.exists("Makefile.lammps.%s" % suffix):
+    cmd = 'cp Makefile.lammps.%s Makefile.lammps' % suffix
+    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
diff --git a/lib/latte/Makefile.lammps.gfortran b/lib/latte/Makefile.lammps.gfortran
new file mode 100644
index 0000000000..6aa7782f8a
--- /dev/null
+++ b/lib/latte/Makefile.lammps.gfortran
@@ -0,0 +1,7 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+# GNU Fortran settings
+
+latte_SYSINC = 
+latte_SYSLIB = ../../lib/latte/filelink.o -llatte -lgfortran -llapack -lblas
+latte_SYSPATH = -fopenmp
diff --git a/lib/latte/Makefile.lammps.ifort b/lib/latte/Makefile.lammps.ifort
new file mode 100644
index 0000000000..0491bdd8a5
--- /dev/null
+++ b/lib/latte/Makefile.lammps.ifort
@@ -0,0 +1,12 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+# Intel ifort settings
+
+latte_SYSINC = 
+latte_SYSLIB = ../../lib/latte/filelink.o \
+               -llatte -lifcore -lsvml -lompstub -limf -lmkl_intel_lp64 \
+               -lmkl_intel_thread -lmkl_core -lmkl_intel_thread -lpthread \
+               -openmp -O0
+latte_SYSPATH = -openmp -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 \
+                -L/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64
+
diff --git a/lib/latte/Makefile.lammps.linalg b/lib/latte/Makefile.lammps.linalg
new file mode 100644
index 0000000000..af062a87e3
--- /dev/null
+++ b/lib/latte/Makefile.lammps.linalg
@@ -0,0 +1,7 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+# GNU Fortran settings for use with bundled linalg lib
+
+latte_SYSINC = 
+latte_SYSLIB = ../../lib/latte/filelink.o -llatte -llinalg -lgfortran
+latte_SYSPATH = -L../../lib/linalg -fopenmp
diff --git a/lib/latte/Makefile.lammps.mpi b/lib/latte/Makefile.lammps.mpi
new file mode 120000
index 0000000000..28dd3a614c
--- /dev/null
+++ b/lib/latte/Makefile.lammps.mpi
@@ -0,0 +1 @@
+Makefile.lammps.linalg
\ No newline at end of file
diff --git a/lib/latte/Makefile.lammps.serial b/lib/latte/Makefile.lammps.serial
new file mode 120000
index 0000000000..28dd3a614c
--- /dev/null
+++ b/lib/latte/Makefile.lammps.serial
@@ -0,0 +1 @@
+Makefile.lammps.linalg
\ No newline at end of file
diff --git a/lib/latte/README b/lib/latte/README
new file mode 100644
index 0000000000..bdf67dd59c
--- /dev/null
+++ b/lib/latte/README
@@ -0,0 +1,56 @@
+This directory contains links to the LATTE library which is required
+to use the LATTE package and its fix latte command in a LAMMPS input
+script.
+
+Information about the LATTE DFTB code can be found at:
+https://github.com/lanl/LATTE
+
+The LATTE development effort is led by Marc Cawkwell and
+Anders Niklasson at Los Alamos National Laboratory.
+
+You can type "make lib-latte" from the src directory to see help on
+how to download and build this library via make commands, or you can
+do the same thing by typing "python Install.py" from within this
+directory, or you can do it manually by following the instructions
+below.
+
+-----------------
+
+Instructions:
+
+1. Download or clone the LATTE source code from
+   https://github.com/lanl/LATTE.  If you download a zipfile
+   or tarball, unpack the tarball either in this /lib/latte
+   directory or somewhere else on your system.
+
+2. Modify the makefile.CHOICES according to your system architecture 
+   and compilers.  Check that the MAKELIB flag is ON in makefile.CHOICES
+   and finally, build the code via the make command
+   % make
+
+3. Create three symbolic links in this dir (lib/latte)
+   E.g if you built LATTE in this dir:
+      % ln -s ./LATTE-master/src includelink
+      % ln -s ./LATTE-master liblink
+      % ln -s ./LATTE-master/src/latte_c_bind.o filelink.o
+
+4. Choose a Makefile.lammps.* file appropriate for your compiler
+   (GNU gfortran with external BLAS, GNU gfortran with local liblinalg,
+   or Intel ifort with MKL) and copy it to Makefile.lammps.
+   Note that you may need to edit Makefile.lammps for paths
+   and compiler options appropriate to your system.
+
+-----------------
+
+When these steps are complete you can build LAMMPS
+with the LATTE package installed:
+
+% cd lammps/src
+% make yes-latte
+% make g++ (or whatever target you wish)
+
+Note that if you download and unpack a new LAMMPS tarball, the
+"includelink" and "liblink" and "filelink.o" symbolic links will be
+lost and you will need to re-create them (step 3).  If you built LATTE
+in this directory (as opposed to somewhere else on your system), you
+will also need to repeat steps 1,2,4.
diff --git a/lib/linalg/Install.py b/lib/linalg/Install.py
deleted file mode 100644
index c7076ca52f..0000000000
--- a/lib/linalg/Install.py
+++ /dev/null
@@ -1,52 +0,0 @@
-#!/usr/bin/env python
-
-# install.py tool to do build of the linear algebra library
-# used to automate the steps described in the README file in this dir
-
-import sys,commands,os
-
-# help message
-
-help = """
-Syntax: python Install.py -m machine
-  -m = peform a clean followed by "make -f Makefile.machine"
-       machine = suffix of a lib/Makefile.* file
-"""
-
-# print error message or help
-
-def error(str=None):
-  if not str: print help
-  else: print "ERROR",str
-  sys.exit()
-
-# parse args
-
-args = sys.argv[1:]
-nargs = len(args)
-if nargs == 0: error()
-
-machine = None
-
-iarg = 0
-while iarg < nargs:
-  if args[iarg] == "-m":
-    if iarg+2 > nargs: error()
-    machine = args[iarg+1]
-    iarg += 2  
-  else: error()
-
-# set lib from working dir
-
-cwd = os.getcwd()
-lib = os.path.basename(cwd)
-
-# make the library
-
-print "Building lib%s.a ..." % lib
-cmd = "make -f Makefile.%s clean; make -f Makefile.%s" % (machine,machine)
-txt = commands.getoutput(cmd)
-print txt
-
-if os.path.exists("lib%s.a" % lib): print "Build was successful"
-else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
diff --git a/lib/linalg/Install.py b/lib/linalg/Install.py
new file mode 120000
index 0000000000..ffe709d44c
--- /dev/null
+++ b/lib/linalg/Install.py
@@ -0,0 +1 @@
+../Install.py
\ No newline at end of file
diff --git a/lib/linalg/Makefile.gfortran b/lib/linalg/Makefile.gfortran
index 89b7f2d7a0..7e1d97a5bc 100644
--- a/lib/linalg/Makefile.gfortran
+++ b/lib/linalg/Makefile.gfortran
@@ -18,10 +18,8 @@ OBJ =   $(SRC:.f=.o)
 # ------ SETTINGS ------
 
 FC =           gfortran
-FFLAGS =      -O3 -fPIC -march=native -mpc64  \
-         -ffast-math -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized -fno-second-underscore
-FFLAGS0 =      -O0 -fPIC -march=native -mpc64  \
-         -Wall -W -Wno-uninitialized -fno-second-underscore
+FFLAGS =      -O3 -fPIC -ffast-math -fstrict-aliasing -fno-second-underscore
+FFLAGS0 =     -O0 -fPIC -fno-second-underscore
 ARCHIVE =	ar
 AR =	ar
 ARCHFLAG =	-rcs
@@ -47,7 +45,7 @@ dlamch.o: dlamch.f
 # ------ CLEAN ------
 
 clean:
-	-rm *.o *.mod *~ $(LIB)
+	-rm -f *.o *.mod *~ $(LIB)
 
 tar:
 	-tar -czvf ../linalg.tar.gz $(FILES)
diff --git a/lib/linalg/Makefile.mingw32-cross b/lib/linalg/Makefile.mingw32-cross
deleted file mode 100644
index 02aa3f71a3..0000000000
--- a/lib/linalg/Makefile.mingw32-cross
+++ /dev/null
@@ -1,67 +0,0 @@
-# -*- makefile -*-
-# *_________________________________________________________________________*
-# *      Minimal BLAS/LAPACK Library for use by other LAMMPS packages
-
-SHELL = /bin/sh
-
-# ------ FILES ------
-
-SRC =	$(wildcard *.f)
-
-FILES = $(SRC) Makefile.* README
-
-# ------ DEFINITIONS ------
-
-DIR = Obj_mingw32/
-LIB = $(DIR)liblinalg.a
-OBJ =   $(SRC:%.f=$(DIR)%.o)
-
-# ------ SETTINGS ------
-
-FC =    	i686-w64-mingw32-gfortran
-FFLAGS =	-O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64	\
-		-ffast-math -funroll-loops -fstrict-aliasing -Wall -W	\
-		-Wno-uninitialized -fno-second-underscore
-FFLAGS0 =	-O0 -march=i686 -mtune=generic -mfpmath=387 -mpc64	\
-		-Wall -W -Wno-uninitialized -fno-second-underscore
-ARCHIVE =	i686-w64-mingw32-ar
-AR =		i686-w64-mingw32-ar
-ARCHFLAG =	-rcs
-USRLIB =
-SYSLIB =
-
-.PHONY: default clean tar
-
-.SUFFIXES:
-.SUFFIXES: .F .f .o
-
-# ------ MAKE PROCEDURE ------
-
-default: $(DIR) $(LIB)
-
-$(LIB): $(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-
-$(DIR):
-	mkdir $(DIR)
-
-# ------ COMPILE RULES ------
-
-$(DIR)%.o:%.F
-	$(F90) $(F90FLAGS) -c $< -o $@
-
-$(DIR)%.o:%.f
-	$(FC) $(FFLAGS) -c $< -o $@
-
-$(DIR)dlamch.o: dlamch.f
-	$(FC) $(FFLAGS0) -c $< -o $@
-
-# ------ CLEAN ------
-
-clean:
-	-rm $(DIR)*.o $(DIR)*.mod *~ $(LIB)
-	-rmdir $(DIR)
-
-tar:
-	-tar -czvf ../linalg.tar.gz $(FILES)
-
diff --git a/lib/linalg/Makefile.mingw32-cross-mpi b/lib/linalg/Makefile.mingw32-cross-mpi
deleted file mode 100644
index 1e35c5b461..0000000000
--- a/lib/linalg/Makefile.mingw32-cross-mpi
+++ /dev/null
@@ -1,13 +0,0 @@
-# -*- makefile -*- wrapper for non-MPI libraries
-
-SHELL=/bin/sh
-
-all:
-	$(MAKE) $(MFLAGS) mingw32-cross
-	-rm -f Obj_mingw32-mpi
-	ln -s Obj_mingw32 Obj_mingw32-mpi
-
-clean:
-	$(MAKE) $(MFLAGS) clean-mingw32-cross
-	-rm -f Obj_mingw32-mpi
-
diff --git a/lib/linalg/Makefile.mingw64-cross b/lib/linalg/Makefile.mingw64-cross
deleted file mode 100644
index ee6eef819b..0000000000
--- a/lib/linalg/Makefile.mingw64-cross
+++ /dev/null
@@ -1,67 +0,0 @@
-# -*- makefile -*-
-# *_________________________________________________________________________*
-# *      Minimal BLAS/LAPACK Library for use by other LAMMPS packages
-
-SHELL = /bin/sh
-
-# ------ FILES ------
-
-SRC =	$(wildcard *.f)
-
-FILES = $(SRC) Makefile.* README
-
-# ------ DEFINITIONS ------
-
-DIR = Obj_mingw64/
-LIB = $(DIR)liblinalg.a
-OBJ =   $(SRC:%.f=$(DIR)%.o)
-
-# ------ SETTINGS ------
-
-FC =    	x86_64-w64-mingw32-gfortran
-FFLAGS =	-O3 -march=core2 -mtune=generic -msse2 -mpc64	\
-		-ffast-math -funroll-loops -fstrict-aliasing -Wall -W	\
-		-Wno-uninitialized -fno-second-underscore
-FFLAGS0 =	-O0 -march=core2 -mtune=generic -msse2 -mpc64	\
-		-Wall -W -Wno-uninitialized -fno-second-underscore
-ARCHIVE =	x86_64-w64-mingw32-ar
-AR =		x86_64-w64-mingw32-ar
-ARCHFLAG =	-rcs
-USRLIB =
-SYSLIB =
-
-.PHONY: default clean tar
-
-.SUFFIXES:
-.SUFFIXES: .F .f .o
-
-# ------ MAKE PROCEDURE ------
-
-default: $(DIR) $(LIB)
-
-$(LIB): $(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-
-$(DIR):
-	mkdir $(DIR)
-
-# ------ COMPILE RULES ------
-
-$(DIR)%.o:%.F
-	$(F90) $(F90FLAGS) -c $< -o $@
-
-$(DIR)%.o:%.f
-	$(FC) $(FFLAGS) -c $< -o $@
-
-$(DIR)dlamch.o: dlamch.f
-	$(FC) $(FFLAGS0) -c $< -o $@
-
-# ------ CLEAN ------
-
-clean:
-	-rm $(DIR)*.o $(DIR)*.mod *~ $(LIB)
-	-rmdir $(DIR)
-
-tar:
-	-tar -czvf ../linalg.tar.gz $(FILES)
-
diff --git a/lib/linalg/Makefile.mingw64-cross-mpi b/lib/linalg/Makefile.mingw64-cross-mpi
deleted file mode 100644
index ca6f4a6d43..0000000000
--- a/lib/linalg/Makefile.mingw64-cross-mpi
+++ /dev/null
@@ -1,13 +0,0 @@
-# -*- makefile -*- wrapper for non-MPI libraries
-
-SHELL=/bin/sh
-
-all:
-	$(MAKE) $(MFLAGS) mingw64-cross
-	-rm -f Obj_mingw64-mpi
-	ln -s Obj_mingw64 Obj_mingw64-mpi
-
-clean:
-	$(MAKE) $(MFLAGS) clean-mingw64-cross
-	-rm -f Obj_mingw64-mpi
-
diff --git a/lib/linalg/Makefile.mpi b/lib/linalg/Makefile.mpi
new file mode 100644
index 0000000000..dd22ff134c
--- /dev/null
+++ b/lib/linalg/Makefile.mpi
@@ -0,0 +1,52 @@
+# -*- makefile -*-
+# *_________________________________________________________________________*
+# *      Minimal BLAS/LAPACK Library for use by other LAMMPS packages
+
+SHELL = /bin/sh
+
+# ------ FILES ------
+
+SRC =	$(wildcard *.f)
+
+FILES = $(SRC) Makefile.* README
+
+# ------ DEFINITIONS ------
+
+LIB = liblinalg.a
+OBJ =   $(SRC:.f=.o)
+
+# ------ SETTINGS ------
+
+FC =          mpifort
+FFLAGS =      -O3 -fPIC
+FFLAGS0 =     -O0 -fPIC
+ARCHIVE =	ar
+AR =	ar
+ARCHFLAG =	-rcs
+USRLIB =
+SYSLIB =
+
+# ------ MAKE PROCEDURE ------
+
+lib: 	$(OBJ)
+	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
+
+# ------ COMPILE RULES ------
+
+%.o:%.F
+	$(F90) $(F90FLAGS) -c $<
+
+%.o:%.f
+	$(FC) $(FFLAGS) -c $<
+
+dlamch.o: dlamch.f
+	$(FC) $(FFLAGS0) -c $<
+
+# ------ CLEAN ------
+
+clean:
+	-rm -f *.o *.mod *~ $(LIB)
+
+tar:
+	-tar -czvf ../linalg.tar.gz $(FILES)
+
diff --git a/lib/linalg/Makefile.serial b/lib/linalg/Makefile.serial
new file mode 120000
index 0000000000..c52fbcb986
--- /dev/null
+++ b/lib/linalg/Makefile.serial
@@ -0,0 +1 @@
+Makefile.gfortran
\ No newline at end of file
diff --git a/lib/linalg/dcabs1.f b/lib/linalg/dcabs1.f
new file mode 100644
index 0000000000..f6debb9ac2
--- /dev/null
+++ b/lib/linalg/dcabs1.f
@@ -0,0 +1,58 @@
+*> \brief \b DCABS1
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       DOUBLE PRECISION FUNCTION DCABS1(Z)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 Z
+*       ..
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DCABS1 computes absolute value of a double complex number 
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup double_blas_level1
+*
+*  =====================================================================
+      DOUBLE PRECISION FUNCTION DCABS1(Z)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 Z
+*     ..
+*     ..
+*  =====================================================================
+*
+*     .. Intrinsic Functions ..
+      INTRINSIC ABS,DBLE,DIMAG
+*
+      DCABS1 = ABS(DBLE(Z)) + ABS(DIMAG(Z))
+      RETURN
+      END
diff --git a/lib/linalg/dgesv.f b/lib/linalg/dgesv.f
new file mode 100644
index 0000000000..8d47f839dc
--- /dev/null
+++ b/lib/linalg/dgesv.f
@@ -0,0 +1,179 @@
+*> \brief  DGESV computes the solution to system of linear equations A * X = B for GE matrices
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DGESV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, LDA, LDB, N, NRHS
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), B( LDB, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DGESV computes the solution to a real system of linear equations
+*>    A * X = B,
+*> where A is an N-by-N matrix and X and B are N-by-NRHS matrices.
+*>
+*> The LU decomposition with partial pivoting and row interchanges is
+*> used to factor A as
+*>    A = P * L * U,
+*> where P is a permutation matrix, L is unit lower triangular, and U is
+*> upper triangular.  The factored form of A is then used to solve the
+*> system of equations A * X = B.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of linear equations, i.e., the order of the
+*>          matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*>          NRHS is INTEGER
+*>          The number of right hand sides, i.e., the number of columns
+*>          of the matrix B.  NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the N-by-N coefficient matrix A.
+*>          On exit, the factors L and U from the factorization
+*>          A = P*L*U; the unit diagonal elements of L are not stored.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          The pivot indices that define the permutation matrix P;
+*>          row i of the matrix was interchanged with row IPIV(i).
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*>          On entry, the N-by-NRHS matrix of right hand side matrix B.
+*>          On exit, if INFO = 0, the N-by-NRHS solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*>          > 0:  if INFO = i, U(i,i) is exactly zero.  The factorization
+*>                has been completed, but the factor U is exactly
+*>                singular, so the solution could not be computed.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup doubleGEsolve
+*
+*  =====================================================================
+      SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+*  -- LAPACK driver routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, LDA, LDB, N, NRHS
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), B( LDB, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. External Subroutines ..
+      EXTERNAL           DGETRF, DGETRS, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF( N.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( NRHS.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -4
+      ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+         INFO = -7
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DGESV ', -INFO )
+         RETURN
+      END IF
+*
+*     Compute the LU factorization of A.
+*
+      CALL DGETRF( N, N, A, LDA, IPIV, INFO )
+      IF( INFO.EQ.0 ) THEN
+*
+*        Solve the system A*X = B, overwriting B with X.
+*
+         CALL DGETRS( 'No transpose', N, NRHS, A, LDA, IPIV, B, LDB,
+     $                INFO )
+      END IF
+      RETURN
+*
+*     End of DGESV
+*
+      END
diff --git a/lib/linalg/dgetrs.f b/lib/linalg/dgetrs.f
new file mode 100644
index 0000000000..02e9832af7
--- /dev/null
+++ b/lib/linalg/dgetrs.f
@@ -0,0 +1,225 @@
+*> \brief \b DGETRS
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DGETRS + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          TRANS
+*       INTEGER            INFO, LDA, LDB, N, NRHS
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), B( LDB, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DGETRS solves a system of linear equations
+*>    A * X = B  or  A**T * X = B
+*> with a general N-by-N matrix A using the LU factorization computed
+*> by DGETRF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          Specifies the form of the system of equations:
+*>          = 'N':  A * X = B  (No transpose)
+*>          = 'T':  A**T* X = B  (Transpose)
+*>          = 'C':  A**T* X = B  (Conjugate transpose = Transpose)
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*>          NRHS is INTEGER
+*>          The number of right hand sides, i.e., the number of columns
+*>          of the matrix B.  NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          The factors L and U from the factorization A = P*L*U
+*>          as computed by DGETRF.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          The pivot indices from DGETRF; for 1<=i<=N, row i of the
+*>          matrix was interchanged with row IPIV(i).
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*>          On entry, the right hand side matrix B.
+*>          On exit, the solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup doubleGEcomputational
+*
+*  =====================================================================
+      SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          TRANS
+      INTEGER            INFO, LDA, LDB, N, NRHS
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), B( LDB, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE
+      PARAMETER          ( ONE = 1.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            NOTRAN
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLASWP, DTRSM, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      NOTRAN = LSAME( TRANS, 'N' )
+      IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT.
+     $    LSAME( TRANS, 'C' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( NRHS.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+         INFO = -8
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DGETRS', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 .OR. NRHS.EQ.0 )
+     $   RETURN
+*
+      IF( NOTRAN ) THEN
+*
+*        Solve A * X = B.
+*
+*        Apply row interchanges to the right hand sides.
+*
+         CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, 1 )
+*
+*        Solve L*X = B, overwriting B with X.
+*
+         CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS,
+     $               ONE, A, LDA, B, LDB )
+*
+*        Solve U*X = B, overwriting B with X.
+*
+         CALL DTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N,
+     $               NRHS, ONE, A, LDA, B, LDB )
+      ELSE
+*
+*        Solve A**T * X = B.
+*
+*        Solve U**T *X = B, overwriting B with X.
+*
+         CALL DTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit', N, NRHS,
+     $               ONE, A, LDA, B, LDB )
+*
+*        Solve L**T *X = B, overwriting B with X.
+*
+         CALL DTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N, NRHS, ONE,
+     $               A, LDA, B, LDB )
+*
+*        Apply row interchanges to the solution vectors.
+*
+         CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, -1 )
+      END IF
+*
+      RETURN
+*
+*     End of DGETRS
+*
+      END
diff --git a/lib/linalg/dladiv.f b/lib/linalg/dladiv.f
new file mode 100644
index 0000000000..306a6b0020
--- /dev/null
+++ b/lib/linalg/dladiv.f
@@ -0,0 +1,128 @@
+*> \brief \b DLADIV performs complex division in real arithmetic, avoiding unnecessary overflow.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DLADIV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DLADIV( A, B, C, D, P, Q )
+* 
+*       .. Scalar Arguments ..
+*       DOUBLE PRECISION   A, B, C, D, P, Q
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DLADIV performs complex division in  real arithmetic
+*>
+*>                       a + i*b
+*>            p + i*q = ---------
+*>                       c + i*d
+*>
+*> The algorithm is due to Robert L. Smith and can be found
+*> in D. Knuth, The art of Computer Programming, Vol.2, p.195
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] A
+*> \verbatim
+*>          A is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*>          B is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] C
+*> \verbatim
+*>          C is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] D
+*> \verbatim
+*>          D is DOUBLE PRECISION
+*>          The scalars a, b, c, and d in the above expression.
+*> \endverbatim
+*>
+*> \param[out] P
+*> \verbatim
+*>          P is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[out] Q
+*> \verbatim
+*>          Q is DOUBLE PRECISION
+*>          The scalars p and q in the above expression.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup auxOTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE DLADIV( A, B, C, D, P, Q )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      DOUBLE PRECISION   A, B, C, D, P, Q
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      DOUBLE PRECISION   E, F
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS
+*     ..
+*     .. Executable Statements ..
+*
+      IF( ABS( D ).LT.ABS( C ) ) THEN
+         E = D / C
+         F = C + D*E
+         P = ( A+B*E ) / F
+         Q = ( B-A*E ) / F
+      ELSE
+         E = C / D
+         F = D + C*E
+         P = ( B+A*E ) / F
+         Q = ( -A+B*E ) / F
+      END IF
+*
+      RETURN
+*
+*     End of DLADIV
+*
+      END
diff --git a/lib/linalg/dlapy3.f b/lib/linalg/dlapy3.f
new file mode 100644
index 0000000000..23feecc447
--- /dev/null
+++ b/lib/linalg/dlapy3.f
@@ -0,0 +1,111 @@
+*> \brief \b DLAPY3 returns sqrt(x2+y2+z2).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DLAPY3 + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
+* 
+*       .. Scalar Arguments ..
+*       DOUBLE PRECISION   X, Y, Z
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DLAPY3 returns sqrt(x**2+y**2+z**2), taking care not to cause
+*> unnecessary overflow.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] X
+*> \verbatim
+*>          X is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*>          Y is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] Z
+*> \verbatim
+*>          Z is DOUBLE PRECISION
+*>          X, Y and Z specify the values x, y and z.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup auxOTHERauxiliary
+*
+*  =====================================================================
+      DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      DOUBLE PRECISION   X, Y, Z
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO
+      PARAMETER          ( ZERO = 0.0D0 )
+*     ..
+*     .. Local Scalars ..
+      DOUBLE PRECISION   W, XABS, YABS, ZABS
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, MAX, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+      XABS = ABS( X )
+      YABS = ABS( Y )
+      ZABS = ABS( Z )
+      W = MAX( XABS, YABS, ZABS )
+      IF( W.EQ.ZERO ) THEN
+*     W can be zero for max(0,nan,0)
+*     adding all three entries together will make sure
+*     NaN will not disappear.
+         DLAPY3 =  XABS + YABS + ZABS
+      ELSE
+         DLAPY3 = W*SQRT( ( XABS / W )**2+( YABS / W )**2+
+     $            ( ZABS / W )**2 )
+      END IF
+      RETURN
+*
+*     End of DLAPY3
+*
+      END
diff --git a/lib/linalg/dorg2l.f b/lib/linalg/dorg2l.f
new file mode 100644
index 0000000000..b95fa50fc5
--- /dev/null
+++ b/lib/linalg/dorg2l.f
@@ -0,0 +1,198 @@
+*> \brief \b DORG2L generates all or part of the orthogonal matrix Q from a QL factorization determined by sgeqlf (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DORG2L + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, M, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DORG2L generates an m by n real matrix Q with orthonormal columns,
+*> which is defined as the last n columns of a product of k elementary
+*> reflectors of order m
+*>
+*>       Q  =  H(k) . . . H(2) H(1)
+*>
+*> as returned by DGEQLF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the (n-k+i)-th column must contain the vector which
+*>          defines the elementary reflector H(i), for i = 1,2,...,k, as
+*>          returned by DGEQLF in the last k columns of its array
+*>          argument A.
+*>          On exit, the m by n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is DOUBLE PRECISION array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by DGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup doubleOTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, M, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE, ZERO
+      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, II, J, L
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLARF, DSCAL, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DORG2L', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 )
+     $   RETURN
+*
+*     Initialise columns 1:n-k to columns of the unit matrix
+*
+      DO 20 J = 1, N - K
+         DO 10 L = 1, M
+            A( L, J ) = ZERO
+   10    CONTINUE
+         A( M-N+J, J ) = ONE
+   20 CONTINUE
+*
+      DO 40 I = 1, K
+         II = N - K + I
+*
+*        Apply H(i) to A(1:m-k+i,1:n-k+i) from the left
+*
+         A( M-N+II, II ) = ONE
+         CALL DLARF( 'Left', M-N+II, II-1, A( 1, II ), 1, TAU( I ), A,
+     $               LDA, WORK )
+         CALL DSCAL( M-N+II-1, -TAU( I ), A( 1, II ), 1 )
+         A( M-N+II, II ) = ONE - TAU( I )
+*
+*        Set A(m-k+i+1:m,n-k+i) to zero
+*
+         DO 30 L = M - N + II + 1, M
+            A( L, II ) = ZERO
+   30    CONTINUE
+   40 CONTINUE
+      RETURN
+*
+*     End of DORG2L
+*
+      END
diff --git a/lib/linalg/dorgql.f b/lib/linalg/dorgql.f
new file mode 100644
index 0000000000..ca4698d799
--- /dev/null
+++ b/lib/linalg/dorgql.f
@@ -0,0 +1,296 @@
+*> \brief \b DORGQL
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DORGQL + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, LWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DORGQL generates an M-by-N real matrix Q with orthonormal columns,
+*> which is defined as the last N columns of a product of K elementary
+*> reflectors of order M
+*>
+*>       Q  =  H(k) . . . H(2) H(1)
+*>
+*> as returned by DGEQLF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the (n-k+i)-th column must contain the vector which
+*>          defines the elementary reflector H(i), for i = 1,2,...,k, as
+*>          returned by DGEQLF in the last k columns of its array
+*>          argument A.
+*>          On exit, the M-by-N matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is DOUBLE PRECISION array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by DGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK. LWORK >= max(1,N).
+*>          For optimum performance LWORK >= N*NB, where NB is the
+*>          optimal blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup doubleOTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, LWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO
+      PARAMETER          ( ZERO = 0.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY
+      INTEGER            I, IB, IINFO, IWS, J, KK, L, LDWORK, LWKOPT,
+     $                   NB, NBMIN, NX
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLARFB, DLARFT, DORG2L, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, MIN
+*     ..
+*     .. External Functions ..
+      INTEGER            ILAENV
+      EXTERNAL           ILAENV
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LQUERY = ( LWORK.EQ.-1 )
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( N.EQ.0 ) THEN
+            LWKOPT = 1
+         ELSE
+            NB = ILAENV( 1, 'DORGQL', ' ', M, N, K, -1 )
+            LWKOPT = N*NB
+         END IF
+         WORK( 1 ) = LWKOPT
+*
+         IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
+            INFO = -8
+         END IF
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DORGQL', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 ) THEN
+         RETURN
+      END IF
+*
+      NBMIN = 2
+      NX = 0
+      IWS = N
+      IF( NB.GT.1 .AND. NB.LT.K ) THEN
+*
+*        Determine when to cross over from blocked to unblocked code.
+*
+         NX = MAX( 0, ILAENV( 3, 'DORGQL', ' ', M, N, K, -1 ) )
+         IF( NX.LT.K ) THEN
+*
+*           Determine if workspace is large enough for blocked code.
+*
+            LDWORK = N
+            IWS = LDWORK*NB
+            IF( LWORK.LT.IWS ) THEN
+*
+*              Not enough workspace to use optimal NB:  reduce NB and
+*              determine the minimum value of NB.
+*
+               NB = LWORK / LDWORK
+               NBMIN = MAX( 2, ILAENV( 2, 'DORGQL', ' ', M, N, K, -1 ) )
+            END IF
+         END IF
+      END IF
+*
+      IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
+*
+*        Use blocked code after the first block.
+*        The last kk columns are handled by the block method.
+*
+         KK = MIN( K, ( ( K-NX+NB-1 ) / NB )*NB )
+*
+*        Set A(m-kk+1:m,1:n-kk) to zero.
+*
+         DO 20 J = 1, N - KK
+            DO 10 I = M - KK + 1, M
+               A( I, J ) = ZERO
+   10       CONTINUE
+   20    CONTINUE
+      ELSE
+         KK = 0
+      END IF
+*
+*     Use unblocked code for the first or only block.
+*
+      CALL DORG2L( M-KK, N-KK, K-KK, A, LDA, TAU, WORK, IINFO )
+*
+      IF( KK.GT.0 ) THEN
+*
+*        Use blocked code
+*
+         DO 50 I = K - KK + 1, K, NB
+            IB = MIN( NB, K-I+1 )
+            IF( N-K+I.GT.1 ) THEN
+*
+*              Form the triangular factor of the block reflector
+*              H = H(i+ib-1) . . . H(i+1) H(i)
+*
+               CALL DLARFT( 'Backward', 'Columnwise', M-K+I+IB-1, IB,
+     $                      A( 1, N-K+I ), LDA, TAU( I ), WORK, LDWORK )
+*
+*              Apply H to A(1:m-k+i+ib-1,1:n-k+i-1) from the left
+*
+               CALL DLARFB( 'Left', 'No transpose', 'Backward',
+     $                      'Columnwise', M-K+I+IB-1, N-K+I-1, IB,
+     $                      A( 1, N-K+I ), LDA, WORK, LDWORK, A, LDA,
+     $                      WORK( IB+1 ), LDWORK )
+            END IF
+*
+*           Apply H to rows 1:m-k+i+ib-1 of current block
+*
+            CALL DORG2L( M-K+I+IB-1, IB, IB, A( 1, N-K+I ), LDA,
+     $                   TAU( I ), WORK, IINFO )
+*
+*           Set rows m-k+i+ib:m of current block to zero
+*
+            DO 40 J = N - K + I, N - K + I + IB - 1
+               DO 30 L = M - K + I + IB, M
+                  A( L, J ) = ZERO
+   30          CONTINUE
+   40       CONTINUE
+   50    CONTINUE
+      END IF
+*
+      WORK( 1 ) = IWS
+      RETURN
+*
+*     End of DORGQL
+*
+      END
diff --git a/lib/linalg/dorgtr.f b/lib/linalg/dorgtr.f
new file mode 100644
index 0000000000..06a7b6cc1c
--- /dev/null
+++ b/lib/linalg/dorgtr.f
@@ -0,0 +1,255 @@
+*> \brief \b DORGTR
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DORGTR + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DORGTR generates a real orthogonal matrix Q which is defined as the
+*> product of n-1 elementary reflectors of order N, as returned by
+*> DSYTRD:
+*>
+*> if UPLO = 'U', Q = H(n-1) . . . H(2) H(1),
+*>
+*> if UPLO = 'L', Q = H(1) H(2) . . . H(n-1).
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U': Upper triangle of A contains elementary reflectors
+*>                 from DSYTRD;
+*>          = 'L': Lower triangle of A contains elementary reflectors
+*>                 from DSYTRD.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix Q. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the vectors which define the elementary reflectors,
+*>          as returned by DSYTRD.
+*>          On exit, the N-by-N orthogonal matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is DOUBLE PRECISION array, dimension (N-1)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by DSYTRD.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK. LWORK >= max(1,N-1).
+*>          For optimum performance LWORK >= (N-1)*NB, where NB is
+*>          the optimal blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup doubleOTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D+0, ONE = 1.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY, UPPER
+      INTEGER            I, IINFO, J, LWKOPT, NB
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DORGQL, DORGQR, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LQUERY = ( LWORK.EQ.-1 )
+      UPPER = LSAME( UPLO, 'U' )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -4
+      ELSE IF( LWORK.LT.MAX( 1, N-1 ) .AND. .NOT.LQUERY ) THEN
+         INFO = -7
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( UPPER ) THEN
+            NB = ILAENV( 1, 'DORGQL', ' ', N-1, N-1, N-1, -1 )
+         ELSE
+            NB = ILAENV( 1, 'DORGQR', ' ', N-1, N-1, N-1, -1 )
+         END IF
+         LWKOPT = MAX( 1, N-1 )*NB
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DORGTR', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 ) THEN
+         WORK( 1 ) = 1
+         RETURN
+      END IF
+*
+      IF( UPPER ) THEN
+*
+*        Q was determined by a call to DSYTRD with UPLO = 'U'
+*
+*        Shift the vectors which define the elementary reflectors one
+*        column to the left, and set the last row and column of Q to
+*        those of the unit matrix
+*
+         DO 20 J = 1, N - 1
+            DO 10 I = 1, J - 1
+               A( I, J ) = A( I, J+1 )
+   10       CONTINUE
+            A( N, J ) = ZERO
+   20    CONTINUE
+         DO 30 I = 1, N - 1
+            A( I, N ) = ZERO
+   30    CONTINUE
+         A( N, N ) = ONE
+*
+*        Generate Q(1:n-1,1:n-1)
+*
+         CALL DORGQL( N-1, N-1, N-1, A, LDA, TAU, WORK, LWORK, IINFO )
+*
+      ELSE
+*
+*        Q was determined by a call to DSYTRD with UPLO = 'L'.
+*
+*        Shift the vectors which define the elementary reflectors one
+*        column to the right, and set the first row and column of Q to
+*        those of the unit matrix
+*
+         DO 50 J = N, 2, -1
+            A( 1, J ) = ZERO
+            DO 40 I = J + 1, N
+               A( I, J ) = A( I, J-1 )
+   40       CONTINUE
+   50    CONTINUE
+         A( 1, 1 ) = ONE
+         DO 60 I = 2, N
+            A( I, 1 ) = ZERO
+   60    CONTINUE
+         IF( N.GT.1 ) THEN
+*
+*           Generate Q(2:n,2:n)
+*
+            CALL DORGQR( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
+     $                   LWORK, IINFO )
+         END IF
+      END IF
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of DORGTR
+*
+      END
diff --git a/lib/linalg/dsyev.f b/lib/linalg/dsyev.f
new file mode 100644
index 0000000000..64b39ed847
--- /dev/null
+++ b/lib/linalg/dsyev.f
@@ -0,0 +1,286 @@
+*> \brief  DSYEV computes the eigenvalues and, optionally, the left and/or right eigenvectors for SY matrices
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DSYEV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          JOBZ, UPLO
+*       INTEGER            INFO, LDA, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   A( LDA, * ), W( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYEV computes all eigenvalues and, optionally, eigenvectors of a
+*> real symmetric matrix A.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] JOBZ
+*> \verbatim
+*>          JOBZ is CHARACTER*1
+*>          = 'N':  Compute eigenvalues only;
+*>          = 'V':  Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U':  Upper triangle of A is stored;
+*>          = 'L':  Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA, N)
+*>          On entry, the symmetric matrix A.  If UPLO = 'U', the
+*>          leading N-by-N upper triangular part of A contains the
+*>          upper triangular part of the matrix A.  If UPLO = 'L',
+*>          the leading N-by-N lower triangular part of A contains
+*>          the lower triangular part of the matrix A.
+*>          On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*>          orthonormal eigenvectors of the matrix A.
+*>          If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
+*>          or the upper triangle (if UPLO='U') of A, including the
+*>          diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is DOUBLE PRECISION array, dimension (N)
+*>          If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The length of the array WORK.  LWORK >= max(1,3*N-1).
+*>          For optimal efficiency, LWORK >= (NB+2)*N,
+*>          where NB is the blocksize for DSYTRD returned by ILAENV.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*>          > 0:  if INFO = i, the algorithm failed to converge; i
+*>                off-diagonal elements of an intermediate tridiagonal
+*>                form did not converge to zero.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup doubleSYeigen
+*
+*  =====================================================================
+      SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
+*
+*  -- LAPACK driver routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          JOBZ, UPLO
+      INTEGER            INFO, LDA, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   A( LDA, * ), W( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LOWER, LQUERY, WANTZ
+      INTEGER            IINFO, IMAX, INDE, INDTAU, INDWRK, ISCALE,
+     $                   LLWORK, LWKOPT, NB
+      DOUBLE PRECISION   ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
+     $                   SMLNUM
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      DOUBLE PRECISION   DLAMCH, DLANSY
+      EXTERNAL           LSAME, ILAENV, DLAMCH, DLANSY
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLASCL, DORGTR, DSCAL, DSTEQR, DSTERF, DSYTRD,
+     $                   XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      WANTZ = LSAME( JOBZ, 'V' )
+      LOWER = LSAME( UPLO, 'L' )
+      LQUERY = ( LWORK.EQ.-1 )
+*
+      INFO = 0
+      IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
+         INFO = -2
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         NB = ILAENV( 1, 'DSYTRD', UPLO, N, -1, -1, -1 )
+         LWKOPT = MAX( 1, ( NB+2 )*N )
+         WORK( 1 ) = LWKOPT
+*
+         IF( LWORK.LT.MAX( 1, 3*N-1 ) .AND. .NOT.LQUERY )
+     $      INFO = -8
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYEV ', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 ) THEN
+         RETURN
+      END IF
+*
+      IF( N.EQ.1 ) THEN
+         W( 1 ) = A( 1, 1 )
+         WORK( 1 ) = 2
+         IF( WANTZ )
+     $      A( 1, 1 ) = ONE
+         RETURN
+      END IF
+*
+*     Get machine constants.
+*
+      SAFMIN = DLAMCH( 'Safe minimum' )
+      EPS = DLAMCH( 'Precision' )
+      SMLNUM = SAFMIN / EPS
+      BIGNUM = ONE / SMLNUM
+      RMIN = SQRT( SMLNUM )
+      RMAX = SQRT( BIGNUM )
+*
+*     Scale matrix to allowable range, if necessary.
+*
+      ANRM = DLANSY( 'M', UPLO, N, A, LDA, WORK )
+      ISCALE = 0
+      IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
+         ISCALE = 1
+         SIGMA = RMIN / ANRM
+      ELSE IF( ANRM.GT.RMAX ) THEN
+         ISCALE = 1
+         SIGMA = RMAX / ANRM
+      END IF
+      IF( ISCALE.EQ.1 )
+     $   CALL DLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
+*
+*     Call DSYTRD to reduce symmetric matrix to tridiagonal form.
+*
+      INDE = 1
+      INDTAU = INDE + N
+      INDWRK = INDTAU + N
+      LLWORK = LWORK - INDWRK + 1
+      CALL DSYTRD( UPLO, N, A, LDA, W, WORK( INDE ), WORK( INDTAU ),
+     $             WORK( INDWRK ), LLWORK, IINFO )
+*
+*     For eigenvalues only, call DSTERF.  For eigenvectors, first call
+*     DORGTR to generate the orthogonal matrix, then call DSTEQR.
+*
+      IF( .NOT.WANTZ ) THEN
+         CALL DSTERF( N, W, WORK( INDE ), INFO )
+      ELSE
+         CALL DORGTR( UPLO, N, A, LDA, WORK( INDTAU ), WORK( INDWRK ),
+     $                LLWORK, IINFO )
+         CALL DSTEQR( JOBZ, N, W, WORK( INDE ), A, LDA, WORK( INDTAU ),
+     $                INFO )
+      END IF
+*
+*     If matrix was scaled, then rescale eigenvalues appropriately.
+*
+      IF( ISCALE.EQ.1 ) THEN
+         IF( INFO.EQ.0 ) THEN
+            IMAX = N
+         ELSE
+            IMAX = INFO - 1
+         END IF
+         CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
+      END IF
+*
+*     Set WORK(1) to optimal workspace size.
+*
+      WORK( 1 ) = LWKOPT
+*
+      RETURN
+*
+*     End of DSYEV
+*
+      END
diff --git a/lib/linalg/dsygv.f b/lib/linalg/dsygv.f
new file mode 100644
index 0000000000..e556318518
--- /dev/null
+++ b/lib/linalg/dsygv.f
@@ -0,0 +1,314 @@
+*> \brief \b DSYGST
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download DSYGV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
+*                         LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          JOBZ, UPLO
+*       INTEGER            INFO, ITYPE, LDA, LDB, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   A( LDA, * ), B( LDB, * ), W( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYGV computes all the eigenvalues, and optionally, the eigenvectors
+*> of a real generalized symmetric-definite eigenproblem, of the form
+*> A*x=(lambda)*B*x,  A*Bx=(lambda)*x,  or B*A*x=(lambda)*x.
+*> Here A and B are assumed to be symmetric and B is also
+*> positive definite.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] ITYPE
+*> \verbatim
+*>          ITYPE is INTEGER
+*>          Specifies the problem type to be solved:
+*>          = 1:  A*x = (lambda)*B*x
+*>          = 2:  A*B*x = (lambda)*x
+*>          = 3:  B*A*x = (lambda)*x
+*> \endverbatim
+*>
+*> \param[in] JOBZ
+*> \verbatim
+*>          JOBZ is CHARACTER*1
+*>          = 'N':  Compute eigenvalues only;
+*>          = 'V':  Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U':  Upper triangles of A and B are stored;
+*>          = 'L':  Lower triangles of A and B are stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrices A and B.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA, N)
+*>          On entry, the symmetric matrix A.  If UPLO = 'U', the
+*>          leading N-by-N upper triangular part of A contains the
+*>          upper triangular part of the matrix A.  If UPLO = 'L',
+*>          the leading N-by-N lower triangular part of A contains
+*>          the lower triangular part of the matrix A.
+*>
+*>          On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*>          matrix Z of eigenvectors.  The eigenvectors are normalized
+*>          as follows:
+*>          if ITYPE = 1 or 2, Z**T*B*Z = I;
+*>          if ITYPE = 3, Z**T*inv(B)*Z = I.
+*>          If JOBZ = 'N', then on exit the upper triangle (if UPLO='U')
+*>          or the lower triangle (if UPLO='L') of A, including the
+*>          diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB, N)
+*>          On entry, the symmetric positive definite matrix B.
+*>          If UPLO = 'U', the leading N-by-N upper triangular part of B
+*>          contains the upper triangular part of the matrix B.
+*>          If UPLO = 'L', the leading N-by-N lower triangular part of B
+*>          contains the lower triangular part of the matrix B.
+*>
+*>          On exit, if INFO <= N, the part of B containing the matrix is
+*>          overwritten by the triangular factor U or L from the Cholesky
+*>          factorization B = U**T*U or B = L*L**T.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is DOUBLE PRECISION array, dimension (N)
+*>          If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The length of the array WORK.  LWORK >= max(1,3*N-1).
+*>          For optimal efficiency, LWORK >= (NB+2)*N,
+*>          where NB is the blocksize for DSYTRD returned by ILAENV.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*>          > 0:  DPOTRF or DSYEV returned an error code:
+*>             <= N:  if INFO = i, DSYEV failed to converge;
+*>                    i off-diagonal elements of an intermediate
+*>                    tridiagonal form did not converge to zero;
+*>             > N:   if INFO = N + i, for 1 <= i <= N, then the leading
+*>                    minor of order i of B is not positive definite.
+*>                    The factorization of B could not be completed and
+*>                    no eigenvalues or eigenvectors were computed.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup doubleSYeigen
+*
+*  =====================================================================
+      SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
+     $                  LWORK, INFO )
+*
+*  -- LAPACK driver routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          JOBZ, UPLO
+      INTEGER            INFO, ITYPE, LDA, LDB, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   A( LDA, * ), B( LDB, * ), W( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE
+      PARAMETER          ( ONE = 1.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY, UPPER, WANTZ
+      CHARACTER          TRANS
+      INTEGER            LWKMIN, LWKOPT, NB, NEIG
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DPOTRF, DSYEV, DSYGST, DTRMM, DTRSM, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      WANTZ = LSAME( JOBZ, 'V' )
+      UPPER = LSAME( UPLO, 'U' )
+      LQUERY = ( LWORK.EQ.-1 )
+*
+      INFO = 0
+      IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN
+         INFO = -1
+      ELSE IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+         INFO = -2
+      ELSE IF( .NOT.( UPPER .OR. LSAME( UPLO, 'L' ) ) ) THEN
+         INFO = -3
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -4
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -6
+      ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+         INFO = -8
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         LWKMIN = MAX( 1, 3*N - 1 )
+         NB = ILAENV( 1, 'DSYTRD', UPLO, N, -1, -1, -1 )
+         LWKOPT = MAX( LWKMIN, ( NB + 2 )*N )
+         WORK( 1 ) = LWKOPT
+*
+         IF( LWORK.LT.LWKMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -11
+         END IF
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYGV ', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+*     Form a Cholesky factorization of B.
+*
+      CALL DPOTRF( UPLO, N, B, LDB, INFO )
+      IF( INFO.NE.0 ) THEN
+         INFO = N + INFO
+         RETURN
+      END IF
+*
+*     Transform problem to standard eigenvalue problem and solve.
+*
+      CALL DSYGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
+      CALL DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
+*
+      IF( WANTZ ) THEN
+*
+*        Backtransform eigenvectors to the original problem.
+*
+         NEIG = N
+         IF( INFO.GT.0 )
+     $      NEIG = INFO - 1
+         IF( ITYPE.EQ.1 .OR. ITYPE.EQ.2 ) THEN
+*
+*           For A*x=(lambda)*B*x and A*B*x=(lambda)*x;
+*           backtransform eigenvectors: x = inv(L)**T*y or inv(U)*y
+*
+            IF( UPPER ) THEN
+               TRANS = 'N'
+            ELSE
+               TRANS = 'T'
+            END IF
+*
+            CALL DTRSM( 'Left', UPLO, TRANS, 'Non-unit', N, NEIG, ONE,
+     $                  B, LDB, A, LDA )
+*
+         ELSE IF( ITYPE.EQ.3 ) THEN
+*
+*           For B*A*x=(lambda)*x;
+*           backtransform eigenvectors: x = L*y or U**T*y
+*
+            IF( UPPER ) THEN
+               TRANS = 'T'
+            ELSE
+               TRANS = 'N'
+            END IF
+*
+            CALL DTRMM( 'Left', UPLO, TRANS, 'Non-unit', N, NEIG, ONE,
+     $                  B, LDB, A, LDA )
+         END IF
+      END IF
+*
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of DSYGV
+*
+      END
diff --git a/lib/linalg/dznrm2.f b/lib/linalg/dznrm2.f
new file mode 100644
index 0000000000..b5713a2bfa
--- /dev/null
+++ b/lib/linalg/dznrm2.f
@@ -0,0 +1,119 @@
+*> \brief \b DZNRM2
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       DOUBLE PRECISION FUNCTION DZNRM2(N,X,INCX)
+* 
+*       .. Scalar Arguments ..
+*       INTEGER INCX,N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 X(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DZNRM2 returns the euclidean norm of a vector via the function
+*> name, so that
+*>
+*>    DZNRM2 := sqrt( x**H*x )
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup double_blas_level1
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  -- This version written on 25-October-1982.
+*>     Modified on 14-October-1993 to inline the call to ZLASSQ.
+*>     Sven Hammarling, Nag Ltd.
+*> \endverbatim
+*>
+*  =====================================================================
+      DOUBLE PRECISION FUNCTION DZNRM2(N,X,INCX)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER INCX,N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 X(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION ONE,ZERO
+      PARAMETER (ONE=1.0D+0,ZERO=0.0D+0)
+*     ..
+*     .. Local Scalars ..
+      DOUBLE PRECISION NORM,SCALE,SSQ,TEMP
+      INTEGER IX
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC ABS,DBLE,DIMAG,SQRT
+*     ..
+      IF (N.LT.1 .OR. INCX.LT.1) THEN
+          NORM = ZERO
+      ELSE
+          SCALE = ZERO
+          SSQ = ONE
+*        The following loop is equivalent to this call to the LAPACK
+*        auxiliary routine:
+*        CALL ZLASSQ( N, X, INCX, SCALE, SSQ )
+*
+          DO 10 IX = 1,1 + (N-1)*INCX,INCX
+              IF (DBLE(X(IX)).NE.ZERO) THEN
+                  TEMP = ABS(DBLE(X(IX)))
+                  IF (SCALE.LT.TEMP) THEN
+                      SSQ = ONE + SSQ* (SCALE/TEMP)**2
+                      SCALE = TEMP
+                  ELSE
+                      SSQ = SSQ + (TEMP/SCALE)**2
+                  END IF
+              END IF
+              IF (DIMAG(X(IX)).NE.ZERO) THEN
+                  TEMP = ABS(DIMAG(X(IX)))
+                  IF (SCALE.LT.TEMP) THEN
+                      SSQ = ONE + SSQ* (SCALE/TEMP)**2
+                      SCALE = TEMP
+                  ELSE
+                      SSQ = SSQ + (TEMP/SCALE)**2
+                  END IF
+              END IF
+   10     CONTINUE
+          NORM = SCALE*SQRT(SSQ)
+      END IF
+*
+      DZNRM2 = NORM
+      RETURN
+*
+*     End of DZNRM2.
+*
+      END
diff --git a/lib/linalg/ilazlc.f b/lib/linalg/ilazlc.f
new file mode 100644
index 0000000000..718b277dfa
--- /dev/null
+++ b/lib/linalg/ilazlc.f
@@ -0,0 +1,118 @@
+*> \brief \b ILAZLC scans a matrix for its last non-zero column.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ILAZLC + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       INTEGER FUNCTION ILAZLC( M, N, A, LDA )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            M, N, LDA
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ILAZLC scans A for its last non-zero column.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          The m by n matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      INTEGER FUNCTION ILAZLC( M, N, A, LDA )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            M, N, LDA
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16       ZERO
+      PARAMETER ( ZERO = (0.0D+0, 0.0D+0) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER I
+*     ..
+*     .. Executable Statements ..
+*
+*     Quick test for the common case where one corner is non-zero.
+      IF( N.EQ.0 ) THEN
+         ILAZLC = N
+      ELSE IF( A(1, N).NE.ZERO .OR. A(M, N).NE.ZERO ) THEN
+         ILAZLC = N
+      ELSE
+*     Now scan each column from the end, returning with the first non-zero.
+         DO ILAZLC = N, 1, -1
+            DO I = 1, M
+               IF( A(I, ILAZLC).NE.ZERO ) RETURN
+            END DO
+         END DO
+      END IF
+      RETURN
+      END
diff --git a/lib/linalg/ilazlr.f b/lib/linalg/ilazlr.f
new file mode 100644
index 0000000000..44697214c7
--- /dev/null
+++ b/lib/linalg/ilazlr.f
@@ -0,0 +1,121 @@
+*> \brief \b ILAZLR scans a matrix for its last non-zero row.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ILAZLR + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       INTEGER FUNCTION ILAZLR( M, N, A, LDA )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            M, N, LDA
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ILAZLR scans A for its last non-zero row.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          The m by n matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      INTEGER FUNCTION ILAZLR( M, N, A, LDA )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            M, N, LDA
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16       ZERO
+      PARAMETER ( ZERO = (0.0D+0, 0.0D+0) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER I, J
+*     ..
+*     .. Executable Statements ..
+*
+*     Quick test for the common case where one corner is non-zero.
+      IF( M.EQ.0 ) THEN
+         ILAZLR = M
+      ELSE IF( A(M, 1).NE.ZERO .OR. A(M, N).NE.ZERO ) THEN
+         ILAZLR = M
+      ELSE
+*     Scan up each column tracking the last zero row seen.
+         ILAZLR = 0
+         DO J = 1, N
+            I=M
+            DO WHILE((A(MAX(I,1),J).EQ.ZERO).AND.(I.GE.1))
+               I=I-1
+            ENDDO
+            ILAZLR = MAX( ILAZLR, I )
+         END DO
+      END IF
+      RETURN
+      END
diff --git a/lib/linalg/zaxpy.f b/lib/linalg/zaxpy.f
new file mode 100644
index 0000000000..e6f5e1f6db
--- /dev/null
+++ b/lib/linalg/zaxpy.f
@@ -0,0 +1,102 @@
+*> \brief \b ZAXPY
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ZA
+*       INTEGER INCX,INCY,N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 ZX(*),ZY(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*>    ZAXPY constant times a vector plus a vector.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level1
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>     jack dongarra, 3/11/78.
+*>     modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ZA
+      INTEGER INCX,INCY,N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 ZX(*),ZY(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER I,IX,IY
+*     ..
+*     .. External Functions ..
+      DOUBLE PRECISION DCABS1
+      EXTERNAL DCABS1
+*     ..
+      IF (N.LE.0) RETURN
+      IF (DCABS1(ZA).EQ.0.0d0) RETURN
+      IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+*        code for both increments equal to 1
+*
+         DO I = 1,N
+            ZY(I) = ZY(I) + ZA*ZX(I)
+         END DO
+      ELSE
+*
+*        code for unequal increments or equal increments
+*          not equal to 1
+*
+         IX = 1
+         IY = 1
+         IF (INCX.LT.0) IX = (-N+1)*INCX + 1
+         IF (INCY.LT.0) IY = (-N+1)*INCY + 1
+         DO I = 1,N
+            ZY(IY) = ZY(IY) + ZA*ZX(IX)
+            IX = IX + INCX
+            IY = IY + INCY
+         END DO
+      END IF
+*
+      RETURN
+      END
diff --git a/lib/linalg/zcopy.f b/lib/linalg/zcopy.f
new file mode 100644
index 0000000000..baeafd5c3b
--- /dev/null
+++ b/lib/linalg/zcopy.f
@@ -0,0 +1,94 @@
+*> \brief \b ZCOPY
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
+* 
+*       .. Scalar Arguments ..
+*       INTEGER INCX,INCY,N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 ZX(*),ZY(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*>    ZCOPY copies a vector, x, to a vector, y.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level1
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>     jack dongarra, linpack, 4/11/78.
+*>     modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER INCX,INCY,N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 ZX(*),ZY(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER I,IX,IY
+*     ..
+      IF (N.LE.0) RETURN
+      IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+*        code for both increments equal to 1
+*
+         DO I = 1,N
+          ZY(I) = ZX(I)
+         END DO
+      ELSE
+*
+*        code for unequal increments or equal increments
+*          not equal to 1
+*
+         IX = 1
+         IY = 1
+         IF (INCX.LT.0) IX = (-N+1)*INCX + 1
+         IF (INCY.LT.0) IY = (-N+1)*INCY + 1
+         DO I = 1,N
+            ZY(IY) = ZX(IX)
+            IX = IX + INCX
+            IY = IY + INCY
+         END DO
+      END IF
+      RETURN
+      END
diff --git a/lib/linalg/zgemm.f b/lib/linalg/zgemm.f
new file mode 100644
index 0000000000..f423315508
--- /dev/null
+++ b/lib/linalg/zgemm.f
@@ -0,0 +1,489 @@
+*> \brief \b ZGEMM
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA,BETA
+*       INTEGER K,LDA,LDB,LDC,M,N
+*       CHARACTER TRANSA,TRANSB
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZGEMM  performs one of the matrix-matrix operations
+*>
+*>    C := alpha*op( A )*op( B ) + beta*C,
+*>
+*> where  op( X ) is one of
+*>
+*>    op( X ) = X   or   op( X ) = X**T   or   op( X ) = X**H,
+*>
+*> alpha and beta are scalars, and A, B and C are matrices, with op( A )
+*> an m by k matrix,  op( B )  a  k by n matrix and  C an m by n matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] TRANSA
+*> \verbatim
+*>          TRANSA is CHARACTER*1
+*>           On entry, TRANSA specifies the form of op( A ) to be used in
+*>           the matrix multiplication as follows:
+*>
+*>              TRANSA = 'N' or 'n',  op( A ) = A.
+*>
+*>              TRANSA = 'T' or 't',  op( A ) = A**T.
+*>
+*>              TRANSA = 'C' or 'c',  op( A ) = A**H.
+*> \endverbatim
+*>
+*> \param[in] TRANSB
+*> \verbatim
+*>          TRANSB is CHARACTER*1
+*>           On entry, TRANSB specifies the form of op( B ) to be used in
+*>           the matrix multiplication as follows:
+*>
+*>              TRANSB = 'N' or 'n',  op( B ) = B.
+*>
+*>              TRANSB = 'T' or 't',  op( B ) = B**T.
+*>
+*>              TRANSB = 'C' or 'c',  op( B ) = B**H.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>           On entry,  M  specifies  the number  of rows  of the  matrix
+*>           op( A )  and of the  matrix  C.  M  must  be at least  zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry,  N  specifies the number  of columns of the matrix
+*>           op( B ) and the number of columns of the matrix C. N must be
+*>           at least zero.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>           On entry,  K  specifies  the number of columns of the matrix
+*>           op( A ) and the number of rows of the matrix op( B ). K must
+*>           be at least  zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>           On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is
+*>           k  when  TRANSA = 'N' or 'n',  and is  m  otherwise.
+*>           Before entry with  TRANSA = 'N' or 'n',  the leading  m by k
+*>           part of the array  A  must contain the matrix  A,  otherwise
+*>           the leading  k by m  part of the array  A  must contain  the
+*>           matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program. When  TRANSA = 'N' or 'n' then
+*>           LDA must be at least  max( 1, m ), otherwise  LDA must be at
+*>           least  max( 1, k ).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*>          B is COMPLEX*16 array of DIMENSION ( LDB, kb ), where kb is
+*>           n  when  TRANSB = 'N' or 'n',  and is  k  otherwise.
+*>           Before entry with  TRANSB = 'N' or 'n',  the leading  k by n
+*>           part of the array  B  must contain the matrix  B,  otherwise
+*>           the leading  n by k  part of the array  B  must contain  the
+*>           matrix B.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>           On entry, LDB specifies the first dimension of B as declared
+*>           in the calling (sub) program. When  TRANSB = 'N' or 'n' then
+*>           LDB must be at least  max( 1, k ), otherwise  LDB must be at
+*>           least  max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*>          BETA is COMPLEX*16
+*>           On entry,  BETA  specifies the scalar  beta.  When  BETA  is
+*>           supplied as zero then C need not be set on input.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array of DIMENSION ( LDC, n ).
+*>           Before entry, the leading  m by n  part of the array  C must
+*>           contain the matrix  C,  except when  beta  is zero, in which
+*>           case C need not be set on entry.
+*>           On exit, the array  C  is overwritten by the  m by n  matrix
+*>           ( alpha*op( A )*op( B ) + beta*C ).
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>           On entry, LDC specifies the first dimension of C as declared
+*>           in  the  calling  (sub)  program.   LDC  must  be  at  least
+*>           max( 1, m ).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level3
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 3 Blas routine.
+*>
+*>  -- Written on 8-February-1989.
+*>     Jack Dongarra, Argonne National Laboratory.
+*>     Iain Duff, AERE Harwell.
+*>     Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*>     Sven Hammarling, Numerical Algorithms Group Ltd.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+*
+*  -- Reference BLAS level3 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA,BETA
+      INTEGER K,LDA,LDB,LDC,M,N
+      CHARACTER TRANSA,TRANSB
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DCONJG,MAX
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP
+      INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
+      LOGICAL CONJA,CONJB,NOTA,NOTB
+*     ..
+*     .. Parameters ..
+      COMPLEX*16 ONE
+      PARAMETER (ONE= (1.0D+0,0.0D+0))
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*
+*     Set  NOTA  and  NOTB  as  true if  A  and  B  respectively are not
+*     conjugated or transposed, set  CONJA and CONJB  as true if  A  and
+*     B  respectively are to be  transposed but  not conjugated  and set
+*     NROWA, NCOLA and  NROWB  as the number of rows and  columns  of  A
+*     and the number of rows of  B  respectively.
+*
+      NOTA = LSAME(TRANSA,'N')
+      NOTB = LSAME(TRANSB,'N')
+      CONJA = LSAME(TRANSA,'C')
+      CONJB = LSAME(TRANSB,'C')
+      IF (NOTA) THEN
+          NROWA = M
+          NCOLA = K
+      ELSE
+          NROWA = K
+          NCOLA = M
+      END IF
+      IF (NOTB) THEN
+          NROWB = K
+      ELSE
+          NROWB = N
+      END IF
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF ((.NOT.NOTA) .AND. (.NOT.CONJA) .AND.
+     +    (.NOT.LSAME(TRANSA,'T'))) THEN
+          INFO = 1
+      ELSE IF ((.NOT.NOTB) .AND. (.NOT.CONJB) .AND.
+     +         (.NOT.LSAME(TRANSB,'T'))) THEN
+          INFO = 2
+      ELSE IF (M.LT.0) THEN
+          INFO = 3
+      ELSE IF (N.LT.0) THEN
+          INFO = 4
+      ELSE IF (K.LT.0) THEN
+          INFO = 5
+      ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+          INFO = 8
+      ELSE IF (LDB.LT.MAX(1,NROWB)) THEN
+          INFO = 10
+      ELSE IF (LDC.LT.MAX(1,M)) THEN
+          INFO = 13
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZGEMM ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+     +    (((ALPHA.EQ.ZERO).OR. (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
+*
+*     And when  alpha.eq.zero.
+*
+      IF (ALPHA.EQ.ZERO) THEN
+          IF (BETA.EQ.ZERO) THEN
+              DO 20 J = 1,N
+                  DO 10 I = 1,M
+                      C(I,J) = ZERO
+   10             CONTINUE
+   20         CONTINUE
+          ELSE
+              DO 40 J = 1,N
+                  DO 30 I = 1,M
+                      C(I,J) = BETA*C(I,J)
+   30             CONTINUE
+   40         CONTINUE
+          END IF
+          RETURN
+      END IF
+*
+*     Start the operations.
+*
+      IF (NOTB) THEN
+          IF (NOTA) THEN
+*
+*           Form  C := alpha*A*B + beta*C.
+*
+              DO 90 J = 1,N
+                  IF (BETA.EQ.ZERO) THEN
+                      DO 50 I = 1,M
+                          C(I,J) = ZERO
+   50                 CONTINUE
+                  ELSE IF (BETA.NE.ONE) THEN
+                      DO 60 I = 1,M
+                          C(I,J) = BETA*C(I,J)
+   60                 CONTINUE
+                  END IF
+                  DO 80 L = 1,K
+                      IF (B(L,J).NE.ZERO) THEN
+                          TEMP = ALPHA*B(L,J)
+                          DO 70 I = 1,M
+                              C(I,J) = C(I,J) + TEMP*A(I,L)
+   70                     CONTINUE
+                      END IF
+   80             CONTINUE
+   90         CONTINUE
+          ELSE IF (CONJA) THEN
+*
+*           Form  C := alpha*A**H*B + beta*C.
+*
+              DO 120 J = 1,N
+                  DO 110 I = 1,M
+                      TEMP = ZERO
+                      DO 100 L = 1,K
+                          TEMP = TEMP + DCONJG(A(L,I))*B(L,J)
+  100                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  110             CONTINUE
+  120         CONTINUE
+          ELSE
+*
+*           Form  C := alpha*A**T*B + beta*C
+*
+              DO 150 J = 1,N
+                  DO 140 I = 1,M
+                      TEMP = ZERO
+                      DO 130 L = 1,K
+                          TEMP = TEMP + A(L,I)*B(L,J)
+  130                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  140             CONTINUE
+  150         CONTINUE
+          END IF
+      ELSE IF (NOTA) THEN
+          IF (CONJB) THEN
+*
+*           Form  C := alpha*A*B**H + beta*C.
+*
+              DO 200 J = 1,N
+                  IF (BETA.EQ.ZERO) THEN
+                      DO 160 I = 1,M
+                          C(I,J) = ZERO
+  160                 CONTINUE
+                  ELSE IF (BETA.NE.ONE) THEN
+                      DO 170 I = 1,M
+                          C(I,J) = BETA*C(I,J)
+  170                 CONTINUE
+                  END IF
+                  DO 190 L = 1,K
+                      IF (B(J,L).NE.ZERO) THEN
+                          TEMP = ALPHA*DCONJG(B(J,L))
+                          DO 180 I = 1,M
+                              C(I,J) = C(I,J) + TEMP*A(I,L)
+  180                     CONTINUE
+                      END IF
+  190             CONTINUE
+  200         CONTINUE
+          ELSE
+*
+*           Form  C := alpha*A*B**T          + beta*C
+*
+              DO 250 J = 1,N
+                  IF (BETA.EQ.ZERO) THEN
+                      DO 210 I = 1,M
+                          C(I,J) = ZERO
+  210                 CONTINUE
+                  ELSE IF (BETA.NE.ONE) THEN
+                      DO 220 I = 1,M
+                          C(I,J) = BETA*C(I,J)
+  220                 CONTINUE
+                  END IF
+                  DO 240 L = 1,K
+                      IF (B(J,L).NE.ZERO) THEN
+                          TEMP = ALPHA*B(J,L)
+                          DO 230 I = 1,M
+                              C(I,J) = C(I,J) + TEMP*A(I,L)
+  230                     CONTINUE
+                      END IF
+  240             CONTINUE
+  250         CONTINUE
+          END IF
+      ELSE IF (CONJA) THEN
+          IF (CONJB) THEN
+*
+*           Form  C := alpha*A**H*B**H + beta*C.
+*
+              DO 280 J = 1,N
+                  DO 270 I = 1,M
+                      TEMP = ZERO
+                      DO 260 L = 1,K
+                          TEMP = TEMP + DCONJG(A(L,I))*DCONJG(B(J,L))
+  260                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  270             CONTINUE
+  280         CONTINUE
+          ELSE
+*
+*           Form  C := alpha*A**H*B**T + beta*C
+*
+              DO 310 J = 1,N
+                  DO 300 I = 1,M
+                      TEMP = ZERO
+                      DO 290 L = 1,K
+                          TEMP = TEMP + DCONJG(A(L,I))*B(J,L)
+  290                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  300             CONTINUE
+  310         CONTINUE
+          END IF
+      ELSE
+          IF (CONJB) THEN
+*
+*           Form  C := alpha*A**T*B**H + beta*C
+*
+              DO 340 J = 1,N
+                  DO 330 I = 1,M
+                      TEMP = ZERO
+                      DO 320 L = 1,K
+                          TEMP = TEMP + A(L,I)*DCONJG(B(J,L))
+  320                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  330             CONTINUE
+  340         CONTINUE
+          ELSE
+*
+*           Form  C := alpha*A**T*B**T + beta*C
+*
+              DO 370 J = 1,N
+                  DO 360 I = 1,M
+                      TEMP = ZERO
+                      DO 350 L = 1,K
+                          TEMP = TEMP + A(L,I)*B(J,L)
+  350                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  360             CONTINUE
+  370         CONTINUE
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZGEMM .
+*
+      END
diff --git a/lib/linalg/zgemv.f b/lib/linalg/zgemv.f
new file mode 100644
index 0000000000..4e174c956c
--- /dev/null
+++ b/lib/linalg/zgemv.f
@@ -0,0 +1,354 @@
+*> \brief \b ZGEMV
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA,BETA
+*       INTEGER INCX,INCY,LDA,M,N
+*       CHARACTER TRANS
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),X(*),Y(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZGEMV  performs one of the matrix-vector operations
+*>
+*>    y := alpha*A*x + beta*y,   or   y := alpha*A**T*x + beta*y,   or
+*>
+*>    y := alpha*A**H*x + beta*y,
+*>
+*> where alpha and beta are scalars, x and y are vectors and A is an
+*> m by n matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>           On entry, TRANS specifies the operation to be performed as
+*>           follows:
+*>
+*>              TRANS = 'N' or 'n'   y := alpha*A*x + beta*y.
+*>
+*>              TRANS = 'T' or 't'   y := alpha*A**T*x + beta*y.
+*>
+*>              TRANS = 'C' or 'c'   y := alpha*A**H*x + beta*y.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>           On entry, M specifies the number of rows of the matrix A.
+*>           M must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the number of columns of the matrix A.
+*>           N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>           On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*>           Before entry, the leading m by n part of the array A must
+*>           contain the matrix of coefficients.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program. LDA must be at least
+*>           max( 1, m ).
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*>          X is COMPLEX*16 array of DIMENSION at least
+*>           ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n'
+*>           and at least
+*>           ( 1 + ( m - 1 )*abs( INCX ) ) otherwise.
+*>           Before entry, the incremented array X must contain the
+*>           vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>           On entry, INCX specifies the increment for the elements of
+*>           X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*>          BETA is COMPLEX*16
+*>           On entry, BETA specifies the scalar beta. When BETA is
+*>           supplied as zero then Y need not be set on input.
+*> \endverbatim
+*>
+*> \param[in,out] Y
+*> \verbatim
+*>          Y is COMPLEX*16 array of DIMENSION at least
+*>           ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n'
+*>           and at least
+*>           ( 1 + ( n - 1 )*abs( INCY ) ) otherwise.
+*>           Before entry with BETA non-zero, the incremented array Y
+*>           must contain the vector y. On exit, Y is overwritten by the
+*>           updated vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*>          INCY is INTEGER
+*>           On entry, INCY specifies the increment for the elements of
+*>           Y. INCY must not be zero.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 2 Blas routine.
+*>  The vector and matrix arguments are not referenced when N = 0, or M = 0
+*>
+*>  -- Written on 22-October-1986.
+*>     Jack Dongarra, Argonne National Lab.
+*>     Jeremy Du Croz, Nag Central Office.
+*>     Sven Hammarling, Nag Central Office.
+*>     Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+*
+*  -- Reference BLAS level2 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA,BETA
+      INTEGER INCX,INCY,LDA,M,N
+      CHARACTER TRANS
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),X(*),Y(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16 ONE
+      PARAMETER (ONE= (1.0D+0,0.0D+0))
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP
+      INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY,LENX,LENY
+      LOGICAL NOCONJ
+*     ..
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DCONJG,MAX
+*     ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND.
+     +    .NOT.LSAME(TRANS,'C')) THEN
+          INFO = 1
+      ELSE IF (M.LT.0) THEN
+          INFO = 2
+      ELSE IF (N.LT.0) THEN
+          INFO = 3
+      ELSE IF (LDA.LT.MAX(1,M)) THEN
+          INFO = 6
+      ELSE IF (INCX.EQ.0) THEN
+          INFO = 8
+      ELSE IF (INCY.EQ.0) THEN
+          INFO = 11
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZGEMV ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+     +    ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN
+*
+      NOCONJ = LSAME(TRANS,'T')
+*
+*     Set  LENX  and  LENY, the lengths of the vectors x and y, and set
+*     up the start points in  X  and  Y.
+*
+      IF (LSAME(TRANS,'N')) THEN
+          LENX = N
+          LENY = M
+      ELSE
+          LENX = M
+          LENY = N
+      END IF
+      IF (INCX.GT.0) THEN
+          KX = 1
+      ELSE
+          KX = 1 - (LENX-1)*INCX
+      END IF
+      IF (INCY.GT.0) THEN
+          KY = 1
+      ELSE
+          KY = 1 - (LENY-1)*INCY
+      END IF
+*
+*     Start the operations. In this version the elements of A are
+*     accessed sequentially with one pass through A.
+*
+*     First form  y := beta*y.
+*
+      IF (BETA.NE.ONE) THEN
+          IF (INCY.EQ.1) THEN
+              IF (BETA.EQ.ZERO) THEN
+                  DO 10 I = 1,LENY
+                      Y(I) = ZERO
+   10             CONTINUE
+              ELSE
+                  DO 20 I = 1,LENY
+                      Y(I) = BETA*Y(I)
+   20             CONTINUE
+              END IF
+          ELSE
+              IY = KY
+              IF (BETA.EQ.ZERO) THEN
+                  DO 30 I = 1,LENY
+                      Y(IY) = ZERO
+                      IY = IY + INCY
+   30             CONTINUE
+              ELSE
+                  DO 40 I = 1,LENY
+                      Y(IY) = BETA*Y(IY)
+                      IY = IY + INCY
+   40             CONTINUE
+              END IF
+          END IF
+      END IF
+      IF (ALPHA.EQ.ZERO) RETURN
+      IF (LSAME(TRANS,'N')) THEN
+*
+*        Form  y := alpha*A*x + y.
+*
+          JX = KX
+          IF (INCY.EQ.1) THEN
+              DO 60 J = 1,N
+                  IF (X(JX).NE.ZERO) THEN
+                      TEMP = ALPHA*X(JX)
+                      DO 50 I = 1,M
+                          Y(I) = Y(I) + TEMP*A(I,J)
+   50                 CONTINUE
+                  END IF
+                  JX = JX + INCX
+   60         CONTINUE
+          ELSE
+              DO 80 J = 1,N
+                  IF (X(JX).NE.ZERO) THEN
+                      TEMP = ALPHA*X(JX)
+                      IY = KY
+                      DO 70 I = 1,M
+                          Y(IY) = Y(IY) + TEMP*A(I,J)
+                          IY = IY + INCY
+   70                 CONTINUE
+                  END IF
+                  JX = JX + INCX
+   80         CONTINUE
+          END IF
+      ELSE
+*
+*        Form  y := alpha*A**T*x + y  or  y := alpha*A**H*x + y.
+*
+          JY = KY
+          IF (INCX.EQ.1) THEN
+              DO 110 J = 1,N
+                  TEMP = ZERO
+                  IF (NOCONJ) THEN
+                      DO 90 I = 1,M
+                          TEMP = TEMP + A(I,J)*X(I)
+   90                 CONTINUE
+                  ELSE
+                      DO 100 I = 1,M
+                          TEMP = TEMP + DCONJG(A(I,J))*X(I)
+  100                 CONTINUE
+                  END IF
+                  Y(JY) = Y(JY) + ALPHA*TEMP
+                  JY = JY + INCY
+  110         CONTINUE
+          ELSE
+              DO 140 J = 1,N
+                  TEMP = ZERO
+                  IX = KX
+                  IF (NOCONJ) THEN
+                      DO 120 I = 1,M
+                          TEMP = TEMP + A(I,J)*X(IX)
+                          IX = IX + INCX
+  120                 CONTINUE
+                  ELSE
+                      DO 130 I = 1,M
+                          TEMP = TEMP + DCONJG(A(I,J))*X(IX)
+                          IX = IX + INCX
+  130                 CONTINUE
+                  END IF
+                  Y(JY) = Y(JY) + ALPHA*TEMP
+                  JY = JY + INCY
+  140         CONTINUE
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZGEMV .
+*
+      END
diff --git a/lib/linalg/zgerc.f b/lib/linalg/zgerc.f
new file mode 100644
index 0000000000..accfeafc05
--- /dev/null
+++ b/lib/linalg/zgerc.f
@@ -0,0 +1,227 @@
+*> \brief \b ZGERC
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA
+*       INTEGER INCX,INCY,LDA,M,N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),X(*),Y(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZGERC  performs the rank 1 operation
+*>
+*>    A := alpha*x*y**H + A,
+*>
+*> where alpha is a scalar, x is an m element vector, y is an n element
+*> vector and A is an m by n matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>           On entry, M specifies the number of rows of the matrix A.
+*>           M must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the number of columns of the matrix A.
+*>           N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>           On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*>          X is COMPLEX*16 array of dimension at least
+*>           ( 1 + ( m - 1 )*abs( INCX ) ).
+*>           Before entry, the incremented array X must contain the m
+*>           element vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>           On entry, INCX specifies the increment for the elements of
+*>           X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*>          Y is COMPLEX*16 array of dimension at least
+*>           ( 1 + ( n - 1 )*abs( INCY ) ).
+*>           Before entry, the incremented array Y must contain the n
+*>           element vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*>          INCY is INTEGER
+*>           On entry, INCY specifies the increment for the elements of
+*>           Y. INCY must not be zero.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*>           Before entry, the leading m by n part of the array A must
+*>           contain the matrix of coefficients. On exit, A is
+*>           overwritten by the updated matrix.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program. LDA must be at least
+*>           max( 1, m ).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 2 Blas routine.
+*>
+*>  -- Written on 22-October-1986.
+*>     Jack Dongarra, Argonne National Lab.
+*>     Jeremy Du Croz, Nag Central Office.
+*>     Sven Hammarling, Nag Central Office.
+*>     Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+*
+*  -- Reference BLAS level2 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA
+      INTEGER INCX,INCY,LDA,M,N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),X(*),Y(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP
+      INTEGER I,INFO,IX,J,JY,KX
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DCONJG,MAX
+*     ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF (M.LT.0) THEN
+          INFO = 1
+      ELSE IF (N.LT.0) THEN
+          INFO = 2
+      ELSE IF (INCX.EQ.0) THEN
+          INFO = 5
+      ELSE IF (INCY.EQ.0) THEN
+          INFO = 7
+      ELSE IF (LDA.LT.MAX(1,M)) THEN
+          INFO = 9
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZGERC ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((M.EQ.0) .OR. (N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN
+*
+*     Start the operations. In this version the elements of A are
+*     accessed sequentially with one pass through A.
+*
+      IF (INCY.GT.0) THEN
+          JY = 1
+      ELSE
+          JY = 1 - (N-1)*INCY
+      END IF
+      IF (INCX.EQ.1) THEN
+          DO 20 J = 1,N
+              IF (Y(JY).NE.ZERO) THEN
+                  TEMP = ALPHA*DCONJG(Y(JY))
+                  DO 10 I = 1,M
+                      A(I,J) = A(I,J) + X(I)*TEMP
+   10             CONTINUE
+              END IF
+              JY = JY + INCY
+   20     CONTINUE
+      ELSE
+          IF (INCX.GT.0) THEN
+              KX = 1
+          ELSE
+              KX = 1 - (M-1)*INCX
+          END IF
+          DO 40 J = 1,N
+              IF (Y(JY).NE.ZERO) THEN
+                  TEMP = ALPHA*DCONJG(Y(JY))
+                  IX = KX
+                  DO 30 I = 1,M
+                      A(I,J) = A(I,J) + X(IX)*TEMP
+                      IX = IX + INCX
+   30             CONTINUE
+              END IF
+              JY = JY + INCY
+   40     CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of ZGERC .
+*
+      END
diff --git a/lib/linalg/zheev.f b/lib/linalg/zheev.f
new file mode 100644
index 0000000000..adba990f0a
--- /dev/null
+++ b/lib/linalg/zheev.f
@@ -0,0 +1,298 @@
+*> \brief  ZHEEV computes the eigenvalues and, optionally, the left and/or right eigenvectors for HE matrices
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZHEEV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
+*                         INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          JOBZ, UPLO
+*       INTEGER            INFO, LDA, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   RWORK( * ), W( * )
+*       COMPLEX*16         A( LDA, * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHEEV computes all eigenvalues and, optionally, eigenvectors of a
+*> complex Hermitian matrix A.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] JOBZ
+*> \verbatim
+*>          JOBZ is CHARACTER*1
+*>          = 'N':  Compute eigenvalues only;
+*>          = 'V':  Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U':  Upper triangle of A is stored;
+*>          = 'L':  Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA, N)
+*>          On entry, the Hermitian matrix A.  If UPLO = 'U', the
+*>          leading N-by-N upper triangular part of A contains the
+*>          upper triangular part of the matrix A.  If UPLO = 'L',
+*>          the leading N-by-N lower triangular part of A contains
+*>          the lower triangular part of the matrix A.
+*>          On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*>          orthonormal eigenvectors of the matrix A.
+*>          If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
+*>          or the upper triangle (if UPLO='U') of A, including the
+*>          diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is DOUBLE PRECISION array, dimension (N)
+*>          If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The length of the array WORK.  LWORK >= max(1,2*N-1).
+*>          For optimal efficiency, LWORK >= (NB+1)*N,
+*>          where NB is the blocksize for ZHETRD returned by ILAENV.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*>          RWORK is DOUBLE PRECISION array, dimension (max(1, 3*N-2))
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*>          > 0:  if INFO = i, the algorithm failed to converge; i
+*>                off-diagonal elements of an intermediate tridiagonal
+*>                form did not converge to zero.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16HEeigen
+*
+*  =====================================================================
+      SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
+     $                  INFO )
+*
+*  -- LAPACK driver routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          JOBZ, UPLO
+      INTEGER            INFO, LDA, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   RWORK( * ), W( * )
+      COMPLEX*16         A( LDA, * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
+      COMPLEX*16         CONE
+      PARAMETER          ( CONE = ( 1.0D0, 0.0D0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LOWER, LQUERY, WANTZ
+      INTEGER            IINFO, IMAX, INDE, INDTAU, INDWRK, ISCALE,
+     $                   LLWORK, LWKOPT, NB
+      DOUBLE PRECISION   ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
+     $                   SMLNUM
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      DOUBLE PRECISION   DLAMCH, ZLANHE
+      EXTERNAL           LSAME, ILAENV, DLAMCH, ZLANHE
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DSCAL, DSTERF, XERBLA, ZHETRD, ZLASCL, ZSTEQR,
+     $                   ZUNGTR
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      WANTZ = LSAME( JOBZ, 'V' )
+      LOWER = LSAME( UPLO, 'L' )
+      LQUERY = ( LWORK.EQ.-1 )
+*
+      INFO = 0
+      IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
+         INFO = -2
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 )
+         LWKOPT = MAX( 1, ( NB+1 )*N )
+         WORK( 1 ) = LWKOPT
+*
+         IF( LWORK.LT.MAX( 1, 2*N-1 ) .AND. .NOT.LQUERY )
+     $      INFO = -8
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZHEEV ', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 ) THEN
+         RETURN
+      END IF
+*
+      IF( N.EQ.1 ) THEN
+         W( 1 ) = A( 1, 1 )
+         WORK( 1 ) = 1
+         IF( WANTZ )
+     $      A( 1, 1 ) = CONE
+         RETURN
+      END IF
+*
+*     Get machine constants.
+*
+      SAFMIN = DLAMCH( 'Safe minimum' )
+      EPS = DLAMCH( 'Precision' )
+      SMLNUM = SAFMIN / EPS
+      BIGNUM = ONE / SMLNUM
+      RMIN = SQRT( SMLNUM )
+      RMAX = SQRT( BIGNUM )
+*
+*     Scale matrix to allowable range, if necessary.
+*
+      ANRM = ZLANHE( 'M', UPLO, N, A, LDA, RWORK )
+      ISCALE = 0
+      IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
+         ISCALE = 1
+         SIGMA = RMIN / ANRM
+      ELSE IF( ANRM.GT.RMAX ) THEN
+         ISCALE = 1
+         SIGMA = RMAX / ANRM
+      END IF
+      IF( ISCALE.EQ.1 )
+     $   CALL ZLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
+*
+*     Call ZHETRD to reduce Hermitian matrix to tridiagonal form.
+*
+      INDE = 1
+      INDTAU = 1
+      INDWRK = INDTAU + N
+      LLWORK = LWORK - INDWRK + 1
+      CALL ZHETRD( UPLO, N, A, LDA, W, RWORK( INDE ), WORK( INDTAU ),
+     $             WORK( INDWRK ), LLWORK, IINFO )
+*
+*     For eigenvalues only, call DSTERF.  For eigenvectors, first call
+*     ZUNGTR to generate the unitary matrix, then call ZSTEQR.
+*
+      IF( .NOT.WANTZ ) THEN
+         CALL DSTERF( N, W, RWORK( INDE ), INFO )
+      ELSE
+         CALL ZUNGTR( UPLO, N, A, LDA, WORK( INDTAU ), WORK( INDWRK ),
+     $                LLWORK, IINFO )
+         INDWRK = INDE + N
+         CALL ZSTEQR( JOBZ, N, W, RWORK( INDE ), A, LDA,
+     $                RWORK( INDWRK ), INFO )
+      END IF
+*
+*     If matrix was scaled, then rescale eigenvalues appropriately.
+*
+      IF( ISCALE.EQ.1 ) THEN
+         IF( INFO.EQ.0 ) THEN
+            IMAX = N
+         ELSE
+            IMAX = INFO - 1
+         END IF
+         CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
+      END IF
+*
+*     Set WORK(1) to optimal complex workspace size.
+*
+      WORK( 1 ) = LWKOPT
+*
+      RETURN
+*
+*     End of ZHEEV
+*
+      END
diff --git a/lib/linalg/zhemv.f b/lib/linalg/zhemv.f
new file mode 100644
index 0000000000..34216fbfff
--- /dev/null
+++ b/lib/linalg/zhemv.f
@@ -0,0 +1,337 @@
+*> \brief \b ZHEMV
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA,BETA
+*       INTEGER INCX,INCY,LDA,N
+*       CHARACTER UPLO
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),X(*),Y(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHEMV  performs the matrix-vector  operation
+*>
+*>    y := alpha*A*x + beta*y,
+*>
+*> where alpha and beta are scalars, x and y are n element vectors and
+*> A is an n by n hermitian matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>           On entry, UPLO specifies whether the upper or lower
+*>           triangular part of the array A is to be referenced as
+*>           follows:
+*>
+*>              UPLO = 'U' or 'u'   Only the upper triangular part of A
+*>                                  is to be referenced.
+*>
+*>              UPLO = 'L' or 'l'   Only the lower triangular part of A
+*>                                  is to be referenced.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the order of the matrix A.
+*>           N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>           On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*>           Before entry with  UPLO = 'U' or 'u', the leading n by n
+*>           upper triangular part of the array A must contain the upper
+*>           triangular part of the hermitian matrix and the strictly
+*>           lower triangular part of A is not referenced.
+*>           Before entry with UPLO = 'L' or 'l', the leading n by n
+*>           lower triangular part of the array A must contain the lower
+*>           triangular part of the hermitian matrix and the strictly
+*>           upper triangular part of A is not referenced.
+*>           Note that the imaginary parts of the diagonal elements need
+*>           not be set and are assumed to be zero.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program. LDA must be at least
+*>           max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*>          X is COMPLEX*16 array of dimension at least
+*>           ( 1 + ( n - 1 )*abs( INCX ) ).
+*>           Before entry, the incremented array X must contain the n
+*>           element vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>           On entry, INCX specifies the increment for the elements of
+*>           X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*>          BETA is COMPLEX*16
+*>           On entry, BETA specifies the scalar beta. When BETA is
+*>           supplied as zero then Y need not be set on input.
+*> \endverbatim
+*>
+*> \param[in,out] Y
+*> \verbatim
+*>          Y is COMPLEX*16 array of dimension at least
+*>           ( 1 + ( n - 1 )*abs( INCY ) ).
+*>           Before entry, the incremented array Y must contain the n
+*>           element vector y. On exit, Y is overwritten by the updated
+*>           vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*>          INCY is INTEGER
+*>           On entry, INCY specifies the increment for the elements of
+*>           Y. INCY must not be zero.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 2 Blas routine.
+*>  The vector and matrix arguments are not referenced when N = 0, or M = 0
+*>
+*>  -- Written on 22-October-1986.
+*>     Jack Dongarra, Argonne National Lab.
+*>     Jeremy Du Croz, Nag Central Office.
+*>     Sven Hammarling, Nag Central Office.
+*>     Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+*
+*  -- Reference BLAS level2 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA,BETA
+      INTEGER INCX,INCY,LDA,N
+      CHARACTER UPLO
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),X(*),Y(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16 ONE
+      PARAMETER (ONE= (1.0D+0,0.0D+0))
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP1,TEMP2
+      INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY
+*     ..
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DBLE,DCONJG,MAX
+*     ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
+          INFO = 1
+      ELSE IF (N.LT.0) THEN
+          INFO = 2
+      ELSE IF (LDA.LT.MAX(1,N)) THEN
+          INFO = 5
+      ELSE IF (INCX.EQ.0) THEN
+          INFO = 7
+      ELSE IF (INCY.EQ.0) THEN
+          INFO = 10
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZHEMV ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((N.EQ.0) .OR. ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN
+*
+*     Set up the start points in  X  and  Y.
+*
+      IF (INCX.GT.0) THEN
+          KX = 1
+      ELSE
+          KX = 1 - (N-1)*INCX
+      END IF
+      IF (INCY.GT.0) THEN
+          KY = 1
+      ELSE
+          KY = 1 - (N-1)*INCY
+      END IF
+*
+*     Start the operations. In this version the elements of A are
+*     accessed sequentially with one pass through the triangular part
+*     of A.
+*
+*     First form  y := beta*y.
+*
+      IF (BETA.NE.ONE) THEN
+          IF (INCY.EQ.1) THEN
+              IF (BETA.EQ.ZERO) THEN
+                  DO 10 I = 1,N
+                      Y(I) = ZERO
+   10             CONTINUE
+              ELSE
+                  DO 20 I = 1,N
+                      Y(I) = BETA*Y(I)
+   20             CONTINUE
+              END IF
+          ELSE
+              IY = KY
+              IF (BETA.EQ.ZERO) THEN
+                  DO 30 I = 1,N
+                      Y(IY) = ZERO
+                      IY = IY + INCY
+   30             CONTINUE
+              ELSE
+                  DO 40 I = 1,N
+                      Y(IY) = BETA*Y(IY)
+                      IY = IY + INCY
+   40             CONTINUE
+              END IF
+          END IF
+      END IF
+      IF (ALPHA.EQ.ZERO) RETURN
+      IF (LSAME(UPLO,'U')) THEN
+*
+*        Form  y  when A is stored in upper triangle.
+*
+          IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+              DO 60 J = 1,N
+                  TEMP1 = ALPHA*X(J)
+                  TEMP2 = ZERO
+                  DO 50 I = 1,J - 1
+                      Y(I) = Y(I) + TEMP1*A(I,J)
+                      TEMP2 = TEMP2 + DCONJG(A(I,J))*X(I)
+   50             CONTINUE
+                  Y(J) = Y(J) + TEMP1*DBLE(A(J,J)) + ALPHA*TEMP2
+   60         CONTINUE
+          ELSE
+              JX = KX
+              JY = KY
+              DO 80 J = 1,N
+                  TEMP1 = ALPHA*X(JX)
+                  TEMP2 = ZERO
+                  IX = KX
+                  IY = KY
+                  DO 70 I = 1,J - 1
+                      Y(IY) = Y(IY) + TEMP1*A(I,J)
+                      TEMP2 = TEMP2 + DCONJG(A(I,J))*X(IX)
+                      IX = IX + INCX
+                      IY = IY + INCY
+   70             CONTINUE
+                  Y(JY) = Y(JY) + TEMP1*DBLE(A(J,J)) + ALPHA*TEMP2
+                  JX = JX + INCX
+                  JY = JY + INCY
+   80         CONTINUE
+          END IF
+      ELSE
+*
+*        Form  y  when A is stored in lower triangle.
+*
+          IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+              DO 100 J = 1,N
+                  TEMP1 = ALPHA*X(J)
+                  TEMP2 = ZERO
+                  Y(J) = Y(J) + TEMP1*DBLE(A(J,J))
+                  DO 90 I = J + 1,N
+                      Y(I) = Y(I) + TEMP1*A(I,J)
+                      TEMP2 = TEMP2 + DCONJG(A(I,J))*X(I)
+   90             CONTINUE
+                  Y(J) = Y(J) + ALPHA*TEMP2
+  100         CONTINUE
+          ELSE
+              JX = KX
+              JY = KY
+              DO 120 J = 1,N
+                  TEMP1 = ALPHA*X(JX)
+                  TEMP2 = ZERO
+                  Y(JY) = Y(JY) + TEMP1*DBLE(A(J,J))
+                  IX = JX
+                  IY = JY
+                  DO 110 I = J + 1,N
+                      IX = IX + INCX
+                      IY = IY + INCY
+                      Y(IY) = Y(IY) + TEMP1*A(I,J)
+                      TEMP2 = TEMP2 + DCONJG(A(I,J))*X(IX)
+  110             CONTINUE
+                  Y(JY) = Y(JY) + ALPHA*TEMP2
+                  JX = JX + INCX
+                  JY = JY + INCY
+  120         CONTINUE
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZHEMV .
+*
+      END
diff --git a/lib/linalg/zher2.f b/lib/linalg/zher2.f
new file mode 100644
index 0000000000..e2a02c3c68
--- /dev/null
+++ b/lib/linalg/zher2.f
@@ -0,0 +1,317 @@
+*> \brief \b ZHER2
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA
+*       INTEGER INCX,INCY,LDA,N
+*       CHARACTER UPLO
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),X(*),Y(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHER2  performs the hermitian rank 2 operation
+*>
+*>    A := alpha*x*y**H + conjg( alpha )*y*x**H + A,
+*>
+*> where alpha is a scalar, x and y are n element vectors and A is an n
+*> by n hermitian matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>           On entry, UPLO specifies whether the upper or lower
+*>           triangular part of the array A is to be referenced as
+*>           follows:
+*>
+*>              UPLO = 'U' or 'u'   Only the upper triangular part of A
+*>                                  is to be referenced.
+*>
+*>              UPLO = 'L' or 'l'   Only the lower triangular part of A
+*>                                  is to be referenced.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the order of the matrix A.
+*>           N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>           On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*>          X is COMPLEX*16 array of dimension at least
+*>           ( 1 + ( n - 1 )*abs( INCX ) ).
+*>           Before entry, the incremented array X must contain the n
+*>           element vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>           On entry, INCX specifies the increment for the elements of
+*>           X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*>          Y is COMPLEX*16 array of dimension at least
+*>           ( 1 + ( n - 1 )*abs( INCY ) ).
+*>           Before entry, the incremented array Y must contain the n
+*>           element vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*>          INCY is INTEGER
+*>           On entry, INCY specifies the increment for the elements of
+*>           Y. INCY must not be zero.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*>           Before entry with  UPLO = 'U' or 'u', the leading n by n
+*>           upper triangular part of the array A must contain the upper
+*>           triangular part of the hermitian matrix and the strictly
+*>           lower triangular part of A is not referenced. On exit, the
+*>           upper triangular part of the array A is overwritten by the
+*>           upper triangular part of the updated matrix.
+*>           Before entry with UPLO = 'L' or 'l', the leading n by n
+*>           lower triangular part of the array A must contain the lower
+*>           triangular part of the hermitian matrix and the strictly
+*>           upper triangular part of A is not referenced. On exit, the
+*>           lower triangular part of the array A is overwritten by the
+*>           lower triangular part of the updated matrix.
+*>           Note that the imaginary parts of the diagonal elements need
+*>           not be set, they are assumed to be zero, and on exit they
+*>           are set to zero.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program. LDA must be at least
+*>           max( 1, n ).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 2 Blas routine.
+*>
+*>  -- Written on 22-October-1986.
+*>     Jack Dongarra, Argonne National Lab.
+*>     Jeremy Du Croz, Nag Central Office.
+*>     Sven Hammarling, Nag Central Office.
+*>     Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+*
+*  -- Reference BLAS level2 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA
+      INTEGER INCX,INCY,LDA,N
+      CHARACTER UPLO
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),X(*),Y(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP1,TEMP2
+      INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY
+*     ..
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DBLE,DCONJG,MAX
+*     ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
+          INFO = 1
+      ELSE IF (N.LT.0) THEN
+          INFO = 2
+      ELSE IF (INCX.EQ.0) THEN
+          INFO = 5
+      ELSE IF (INCY.EQ.0) THEN
+          INFO = 7
+      ELSE IF (LDA.LT.MAX(1,N)) THEN
+          INFO = 9
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZHER2 ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN
+*
+*     Set up the start points in X and Y if the increments are not both
+*     unity.
+*
+      IF ((INCX.NE.1) .OR. (INCY.NE.1)) THEN
+          IF (INCX.GT.0) THEN
+              KX = 1
+          ELSE
+              KX = 1 - (N-1)*INCX
+          END IF
+          IF (INCY.GT.0) THEN
+              KY = 1
+          ELSE
+              KY = 1 - (N-1)*INCY
+          END IF
+          JX = KX
+          JY = KY
+      END IF
+*
+*     Start the operations. In this version the elements of A are
+*     accessed sequentially with one pass through the triangular part
+*     of A.
+*
+      IF (LSAME(UPLO,'U')) THEN
+*
+*        Form  A  when A is stored in the upper triangle.
+*
+          IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+              DO 20 J = 1,N
+                  IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN
+                      TEMP1 = ALPHA*DCONJG(Y(J))
+                      TEMP2 = DCONJG(ALPHA*X(J))
+                      DO 10 I = 1,J - 1
+                          A(I,J) = A(I,J) + X(I)*TEMP1 + Y(I)*TEMP2
+   10                 CONTINUE
+                      A(J,J) = DBLE(A(J,J)) +
+     +                         DBLE(X(J)*TEMP1+Y(J)*TEMP2)
+                  ELSE
+                      A(J,J) = DBLE(A(J,J))
+                  END IF
+   20         CONTINUE
+          ELSE
+              DO 40 J = 1,N
+                  IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN
+                      TEMP1 = ALPHA*DCONJG(Y(JY))
+                      TEMP2 = DCONJG(ALPHA*X(JX))
+                      IX = KX
+                      IY = KY
+                      DO 30 I = 1,J - 1
+                          A(I,J) = A(I,J) + X(IX)*TEMP1 + Y(IY)*TEMP2
+                          IX = IX + INCX
+                          IY = IY + INCY
+   30                 CONTINUE
+                      A(J,J) = DBLE(A(J,J)) +
+     +                         DBLE(X(JX)*TEMP1+Y(JY)*TEMP2)
+                  ELSE
+                      A(J,J) = DBLE(A(J,J))
+                  END IF
+                  JX = JX + INCX
+                  JY = JY + INCY
+   40         CONTINUE
+          END IF
+      ELSE
+*
+*        Form  A  when A is stored in the lower triangle.
+*
+          IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+              DO 60 J = 1,N
+                  IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN
+                      TEMP1 = ALPHA*DCONJG(Y(J))
+                      TEMP2 = DCONJG(ALPHA*X(J))
+                      A(J,J) = DBLE(A(J,J)) +
+     +                         DBLE(X(J)*TEMP1+Y(J)*TEMP2)
+                      DO 50 I = J + 1,N
+                          A(I,J) = A(I,J) + X(I)*TEMP1 + Y(I)*TEMP2
+   50                 CONTINUE
+                  ELSE
+                      A(J,J) = DBLE(A(J,J))
+                  END IF
+   60         CONTINUE
+          ELSE
+              DO 80 J = 1,N
+                  IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN
+                      TEMP1 = ALPHA*DCONJG(Y(JY))
+                      TEMP2 = DCONJG(ALPHA*X(JX))
+                      A(J,J) = DBLE(A(J,J)) +
+     +                         DBLE(X(JX)*TEMP1+Y(JY)*TEMP2)
+                      IX = JX
+                      IY = JY
+                      DO 70 I = J + 1,N
+                          IX = IX + INCX
+                          IY = IY + INCY
+                          A(I,J) = A(I,J) + X(IX)*TEMP1 + Y(IY)*TEMP2
+   70                 CONTINUE
+                  ELSE
+                      A(J,J) = DBLE(A(J,J))
+                  END IF
+                  JX = JX + INCX
+                  JY = JY + INCY
+   80         CONTINUE
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZHER2 .
+*
+      END
diff --git a/lib/linalg/zher2k.f b/lib/linalg/zher2k.f
new file mode 100644
index 0000000000..0b91bd2cbb
--- /dev/null
+++ b/lib/linalg/zher2k.f
@@ -0,0 +1,443 @@
+*> \brief \b ZHER2K
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA
+*       DOUBLE PRECISION BETA
+*       INTEGER K,LDA,LDB,LDC,N
+*       CHARACTER TRANS,UPLO
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHER2K  performs one of the hermitian rank 2k operations
+*>
+*>    C := alpha*A*B**H + conjg( alpha )*B*A**H + beta*C,
+*>
+*> or
+*>
+*>    C := alpha*A**H*B + conjg( alpha )*B**H*A + beta*C,
+*>
+*> where  alpha and beta  are scalars with  beta  real,  C is an  n by n
+*> hermitian matrix and  A and B  are  n by k matrices in the first case
+*> and  k by n  matrices in the second case.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>           On  entry,   UPLO  specifies  whether  the  upper  or  lower
+*>           triangular  part  of the  array  C  is to be  referenced  as
+*>           follows:
+*>
+*>              UPLO = 'U' or 'u'   Only the  upper triangular part of  C
+*>                                  is to be referenced.
+*>
+*>              UPLO = 'L' or 'l'   Only the  lower triangular part of  C
+*>                                  is to be referenced.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>           On entry,  TRANS  specifies the operation to be performed as
+*>           follows:
+*>
+*>              TRANS = 'N' or 'n'    C := alpha*A*B**H          +
+*>                                         conjg( alpha )*B*A**H +
+*>                                         beta*C.
+*>
+*>              TRANS = 'C' or 'c'    C := alpha*A**H*B          +
+*>                                         conjg( alpha )*B**H*A +
+*>                                         beta*C.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry,  N specifies the order of the matrix C.  N must be
+*>           at least zero.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>           On entry with  TRANS = 'N' or 'n',  K  specifies  the number
+*>           of  columns  of the  matrices  A and B,  and on  entry  with
+*>           TRANS = 'C' or 'c',  K  specifies  the number of rows of the
+*>           matrices  A and B.  K must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16 .
+*>           On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is
+*>           k  when  TRANS = 'N' or 'n',  and is  n  otherwise.
+*>           Before entry with  TRANS = 'N' or 'n',  the  leading  n by k
+*>           part of the array  A  must contain the matrix  A,  otherwise
+*>           the leading  k by n  part of the array  A  must contain  the
+*>           matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in  the  calling  (sub)  program.   When  TRANS = 'N' or 'n'
+*>           then  LDA must be at least  max( 1, n ), otherwise  LDA must
+*>           be at least  max( 1, k ).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*>          B is COMPLEX*16 array of DIMENSION ( LDB, kb ), where kb is
+*>           k  when  TRANS = 'N' or 'n',  and is  n  otherwise.
+*>           Before entry with  TRANS = 'N' or 'n',  the  leading  n by k
+*>           part of the array  B  must contain the matrix  B,  otherwise
+*>           the leading  k by n  part of the array  B  must contain  the
+*>           matrix B.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>           On entry, LDB specifies the first dimension of B as declared
+*>           in  the  calling  (sub)  program.   When  TRANS = 'N' or 'n'
+*>           then  LDB must be at least  max( 1, n ), otherwise  LDB must
+*>           be at least  max( 1, k ).
+*>           Unchanged on exit.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*>          BETA is DOUBLE PRECISION .
+*>           On entry, BETA specifies the scalar beta.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array of DIMENSION ( LDC, n ).
+*>           Before entry  with  UPLO = 'U' or 'u',  the leading  n by n
+*>           upper triangular part of the array C must contain the upper
+*>           triangular part  of the  hermitian matrix  and the strictly
+*>           lower triangular part of C is not referenced.  On exit, the
+*>           upper triangular part of the array  C is overwritten by the
+*>           upper triangular part of the updated matrix.
+*>           Before entry  with  UPLO = 'L' or 'l',  the leading  n by n
+*>           lower triangular part of the array C must contain the lower
+*>           triangular part  of the  hermitian matrix  and the strictly
+*>           upper triangular part of C is not referenced.  On exit, the
+*>           lower triangular part of the array  C is overwritten by the
+*>           lower triangular part of the updated matrix.
+*>           Note that the imaginary parts of the diagonal elements need
+*>           not be set,  they are assumed to be zero,  and on exit they
+*>           are set to zero.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>           On entry, LDC specifies the first dimension of C as declared
+*>           in  the  calling  (sub)  program.   LDC  must  be  at  least
+*>           max( 1, n ).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level3
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 3 Blas routine.
+*>
+*>  -- Written on 8-February-1989.
+*>     Jack Dongarra, Argonne National Laboratory.
+*>     Iain Duff, AERE Harwell.
+*>     Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*>     Sven Hammarling, Numerical Algorithms Group Ltd.
+*>
+*>  -- Modified 8-Nov-93 to set C(J,J) to DBLE( C(J,J) ) when BETA = 1.
+*>     Ed Anderson, Cray Research Inc.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+*
+*  -- Reference BLAS level3 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA
+      DOUBLE PRECISION BETA
+      INTEGER K,LDA,LDB,LDC,N
+      CHARACTER TRANS,UPLO
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DBLE,DCONJG,MAX
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP1,TEMP2
+      INTEGER I,INFO,J,L,NROWA
+      LOGICAL UPPER
+*     ..
+*     .. Parameters ..
+      DOUBLE PRECISION ONE
+      PARAMETER (ONE=1.0D+0)
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*
+*     Test the input parameters.
+*
+      IF (LSAME(TRANS,'N')) THEN
+          NROWA = N
+      ELSE
+          NROWA = K
+      END IF
+      UPPER = LSAME(UPLO,'U')
+*
+      INFO = 0
+      IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN
+          INFO = 1
+      ELSE IF ((.NOT.LSAME(TRANS,'N')) .AND.
+     +         (.NOT.LSAME(TRANS,'C'))) THEN
+          INFO = 2
+      ELSE IF (N.LT.0) THEN
+          INFO = 3
+      ELSE IF (K.LT.0) THEN
+          INFO = 4
+      ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+          INFO = 7
+      ELSE IF (LDB.LT.MAX(1,NROWA)) THEN
+          INFO = 9
+      ELSE IF (LDC.LT.MAX(1,N)) THEN
+          INFO = 12
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZHER2K',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((N.EQ.0) .OR. (((ALPHA.EQ.ZERO).OR.
+     +    (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
+*
+*     And when  alpha.eq.zero.
+*
+      IF (ALPHA.EQ.ZERO) THEN
+          IF (UPPER) THEN
+              IF (BETA.EQ.DBLE(ZERO)) THEN
+                  DO 20 J = 1,N
+                      DO 10 I = 1,J
+                          C(I,J) = ZERO
+   10                 CONTINUE
+   20             CONTINUE
+              ELSE
+                  DO 40 J = 1,N
+                      DO 30 I = 1,J - 1
+                          C(I,J) = BETA*C(I,J)
+   30                 CONTINUE
+                      C(J,J) = BETA*DBLE(C(J,J))
+   40             CONTINUE
+              END IF
+          ELSE
+              IF (BETA.EQ.DBLE(ZERO)) THEN
+                  DO 60 J = 1,N
+                      DO 50 I = J,N
+                          C(I,J) = ZERO
+   50                 CONTINUE
+   60             CONTINUE
+              ELSE
+                  DO 80 J = 1,N
+                      C(J,J) = BETA*DBLE(C(J,J))
+                      DO 70 I = J + 1,N
+                          C(I,J) = BETA*C(I,J)
+   70                 CONTINUE
+   80             CONTINUE
+              END IF
+          END IF
+          RETURN
+      END IF
+*
+*     Start the operations.
+*
+      IF (LSAME(TRANS,'N')) THEN
+*
+*        Form  C := alpha*A*B**H + conjg( alpha )*B*A**H +
+*                   C.
+*
+          IF (UPPER) THEN
+              DO 130 J = 1,N
+                  IF (BETA.EQ.DBLE(ZERO)) THEN
+                      DO 90 I = 1,J
+                          C(I,J) = ZERO
+   90                 CONTINUE
+                  ELSE IF (BETA.NE.ONE) THEN
+                      DO 100 I = 1,J - 1
+                          C(I,J) = BETA*C(I,J)
+  100                 CONTINUE
+                      C(J,J) = BETA*DBLE(C(J,J))
+                  ELSE
+                      C(J,J) = DBLE(C(J,J))
+                  END IF
+                  DO 120 L = 1,K
+                      IF ((A(J,L).NE.ZERO) .OR. (B(J,L).NE.ZERO)) THEN
+                          TEMP1 = ALPHA*DCONJG(B(J,L))
+                          TEMP2 = DCONJG(ALPHA*A(J,L))
+                          DO 110 I = 1,J - 1
+                              C(I,J) = C(I,J) + A(I,L)*TEMP1 +
+     +                                 B(I,L)*TEMP2
+  110                     CONTINUE
+                          C(J,J) = DBLE(C(J,J)) +
+     +                             DBLE(A(J,L)*TEMP1+B(J,L)*TEMP2)
+                      END IF
+  120             CONTINUE
+  130         CONTINUE
+          ELSE
+              DO 180 J = 1,N
+                  IF (BETA.EQ.DBLE(ZERO)) THEN
+                      DO 140 I = J,N
+                          C(I,J) = ZERO
+  140                 CONTINUE
+                  ELSE IF (BETA.NE.ONE) THEN
+                      DO 150 I = J + 1,N
+                          C(I,J) = BETA*C(I,J)
+  150                 CONTINUE
+                      C(J,J) = BETA*DBLE(C(J,J))
+                  ELSE
+                      C(J,J) = DBLE(C(J,J))
+                  END IF
+                  DO 170 L = 1,K
+                      IF ((A(J,L).NE.ZERO) .OR. (B(J,L).NE.ZERO)) THEN
+                          TEMP1 = ALPHA*DCONJG(B(J,L))
+                          TEMP2 = DCONJG(ALPHA*A(J,L))
+                          DO 160 I = J + 1,N
+                              C(I,J) = C(I,J) + A(I,L)*TEMP1 +
+     +                                 B(I,L)*TEMP2
+  160                     CONTINUE
+                          C(J,J) = DBLE(C(J,J)) +
+     +                             DBLE(A(J,L)*TEMP1+B(J,L)*TEMP2)
+                      END IF
+  170             CONTINUE
+  180         CONTINUE
+          END IF
+      ELSE
+*
+*        Form  C := alpha*A**H*B + conjg( alpha )*B**H*A +
+*                   C.
+*
+          IF (UPPER) THEN
+              DO 210 J = 1,N
+                  DO 200 I = 1,J
+                      TEMP1 = ZERO
+                      TEMP2 = ZERO
+                      DO 190 L = 1,K
+                          TEMP1 = TEMP1 + DCONJG(A(L,I))*B(L,J)
+                          TEMP2 = TEMP2 + DCONJG(B(L,I))*A(L,J)
+  190                 CONTINUE
+                      IF (I.EQ.J) THEN
+                          IF (BETA.EQ.DBLE(ZERO)) THEN
+                              C(J,J) = DBLE(ALPHA*TEMP1+
+     +                                 DCONJG(ALPHA)*TEMP2)
+                          ELSE
+                              C(J,J) = BETA*DBLE(C(J,J)) +
+     +                                 DBLE(ALPHA*TEMP1+
+     +                                 DCONJG(ALPHA)*TEMP2)
+                          END IF
+                      ELSE
+                          IF (BETA.EQ.DBLE(ZERO)) THEN
+                              C(I,J) = ALPHA*TEMP1 + DCONJG(ALPHA)*TEMP2
+                          ELSE
+                              C(I,J) = BETA*C(I,J) + ALPHA*TEMP1 +
+     +                                 DCONJG(ALPHA)*TEMP2
+                          END IF
+                      END IF
+  200             CONTINUE
+  210         CONTINUE
+          ELSE
+              DO 240 J = 1,N
+                  DO 230 I = J,N
+                      TEMP1 = ZERO
+                      TEMP2 = ZERO
+                      DO 220 L = 1,K
+                          TEMP1 = TEMP1 + DCONJG(A(L,I))*B(L,J)
+                          TEMP2 = TEMP2 + DCONJG(B(L,I))*A(L,J)
+  220                 CONTINUE
+                      IF (I.EQ.J) THEN
+                          IF (BETA.EQ.DBLE(ZERO)) THEN
+                              C(J,J) = DBLE(ALPHA*TEMP1+
+     +                                 DCONJG(ALPHA)*TEMP2)
+                          ELSE
+                              C(J,J) = BETA*DBLE(C(J,J)) +
+     +                                 DBLE(ALPHA*TEMP1+
+     +                                 DCONJG(ALPHA)*TEMP2)
+                          END IF
+                      ELSE
+                          IF (BETA.EQ.DBLE(ZERO)) THEN
+                              C(I,J) = ALPHA*TEMP1 + DCONJG(ALPHA)*TEMP2
+                          ELSE
+                              C(I,J) = BETA*C(I,J) + ALPHA*TEMP1 +
+     +                                 DCONJG(ALPHA)*TEMP2
+                          END IF
+                      END IF
+  230             CONTINUE
+  240         CONTINUE
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZHER2K.
+*
+      END
diff --git a/lib/linalg/zhetd2.f b/lib/linalg/zhetd2.f
new file mode 100644
index 0000000000..dd8f9cf014
--- /dev/null
+++ b/lib/linalg/zhetd2.f
@@ -0,0 +1,334 @@
+*> \brief \b ZHETD2 reduces a Hermitian matrix to real symmetric tridiagonal form by an unitary similarity transformation (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZHETD2 + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   D( * ), E( * )
+*       COMPLEX*16         A( LDA, * ), TAU( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHETD2 reduces a complex Hermitian matrix A to real symmetric
+*> tridiagonal form T by a unitary similarity transformation:
+*> Q**H * A * Q = T.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the upper or lower triangular part of the
+*>          Hermitian matrix A is stored:
+*>          = 'U':  Upper triangular
+*>          = 'L':  Lower triangular
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the Hermitian matrix A.  If UPLO = 'U', the leading
+*>          n-by-n upper triangular part of A contains the upper
+*>          triangular part of the matrix A, and the strictly lower
+*>          triangular part of A is not referenced.  If UPLO = 'L', the
+*>          leading n-by-n lower triangular part of A contains the lower
+*>          triangular part of the matrix A, and the strictly upper
+*>          triangular part of A is not referenced.
+*>          On exit, if UPLO = 'U', the diagonal and first superdiagonal
+*>          of A are overwritten by the corresponding elements of the
+*>          tridiagonal matrix T, and the elements above the first
+*>          superdiagonal, with the array TAU, represent the unitary
+*>          matrix Q as a product of elementary reflectors; if UPLO
+*>          = 'L', the diagonal and first subdiagonal of A are over-
+*>          written by the corresponding elements of the tridiagonal
+*>          matrix T, and the elements below the first subdiagonal, with
+*>          the array TAU, represent the unitary matrix Q as a product
+*>          of elementary reflectors. See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>          The diagonal elements of the tridiagonal matrix T:
+*>          D(i) = A(i,i).
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N-1)
+*>          The off-diagonal elements of the tridiagonal matrix T:
+*>          E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (N-1)
+*>          The scalar factors of the elementary reflectors (see Further
+*>          Details).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16HEcomputational
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  If UPLO = 'U', the matrix Q is represented as a product of elementary
+*>  reflectors
+*>
+*>     Q = H(n-1) . . . H(2) H(1).
+*>
+*>  Each H(i) has the form
+*>
+*>     H(i) = I - tau * v * v**H
+*>
+*>  where tau is a complex scalar, and v is a complex vector with
+*>  v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in
+*>  A(1:i-1,i+1), and tau in TAU(i).
+*>
+*>  If UPLO = 'L', the matrix Q is represented as a product of elementary
+*>  reflectors
+*>
+*>     Q = H(1) H(2) . . . H(n-1).
+*>
+*>  Each H(i) has the form
+*>
+*>     H(i) = I - tau * v * v**H
+*>
+*>  where tau is a complex scalar, and v is a complex vector with
+*>  v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in A(i+2:n,i),
+*>  and tau in TAU(i).
+*>
+*>  The contents of A on exit are illustrated by the following examples
+*>  with n = 5:
+*>
+*>  if UPLO = 'U':                       if UPLO = 'L':
+*>
+*>    (  d   e   v2  v3  v4 )              (  d                  )
+*>    (      d   e   v3  v4 )              (  e   d              )
+*>    (          d   e   v4 )              (  v1  e   d          )
+*>    (              d   e  )              (  v1  v2  e   d      )
+*>    (                  d  )              (  v1  v2  v3  e   d  )
+*>
+*>  where d and e denote diagonal and off-diagonal elements of T, and vi
+*>  denotes an element of the vector defining H(i).
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   D( * ), E( * )
+      COMPLEX*16         A( LDA, * ), TAU( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE, ZERO, HALF
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   ZERO = ( 0.0D+0, 0.0D+0 ),
+     $                   HALF = ( 0.5D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            UPPER
+      INTEGER            I
+      COMPLEX*16         ALPHA, TAUI
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZAXPY, ZHEMV, ZHER2, ZLARFG
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      COMPLEX*16         ZDOTC
+      EXTERNAL           LSAME, ZDOTC
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DBLE, MAX, MIN
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters
+*
+      INFO = 0
+      UPPER = LSAME( UPLO, 'U')
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -4
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZHETD2', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 )
+     $   RETURN
+*
+      IF( UPPER ) THEN
+*
+*        Reduce the upper triangle of A
+*
+         A( N, N ) = DBLE( A( N, N ) )
+         DO 10 I = N - 1, 1, -1
+*
+*           Generate elementary reflector H(i) = I - tau * v * v**H
+*           to annihilate A(1:i-1,i+1)
+*
+            ALPHA = A( I, I+1 )
+            CALL ZLARFG( I, ALPHA, A( 1, I+1 ), 1, TAUI )
+            E( I ) = ALPHA
+*
+            IF( TAUI.NE.ZERO ) THEN
+*
+*              Apply H(i) from both sides to A(1:i,1:i)
+*
+               A( I, I+1 ) = ONE
+*
+*              Compute  x := tau * A * v  storing x in TAU(1:i)
+*
+               CALL ZHEMV( UPLO, I, TAUI, A, LDA, A( 1, I+1 ), 1, ZERO,
+     $                     TAU, 1 )
+*
+*              Compute  w := x - 1/2 * tau * (x**H * v) * v
+*
+               ALPHA = -HALF*TAUI*ZDOTC( I, TAU, 1, A( 1, I+1 ), 1 )
+               CALL ZAXPY( I, ALPHA, A( 1, I+1 ), 1, TAU, 1 )
+*
+*              Apply the transformation as a rank-2 update:
+*                 A := A - v * w**H - w * v**H
+*
+               CALL ZHER2( UPLO, I, -ONE, A( 1, I+1 ), 1, TAU, 1, A,
+     $                     LDA )
+*
+            ELSE
+               A( I, I ) = DBLE( A( I, I ) )
+            END IF
+            A( I, I+1 ) = E( I )
+            D( I+1 ) = A( I+1, I+1 )
+            TAU( I ) = TAUI
+   10    CONTINUE
+         D( 1 ) = A( 1, 1 )
+      ELSE
+*
+*        Reduce the lower triangle of A
+*
+         A( 1, 1 ) = DBLE( A( 1, 1 ) )
+         DO 20 I = 1, N - 1
+*
+*           Generate elementary reflector H(i) = I - tau * v * v**H
+*           to annihilate A(i+2:n,i)
+*
+            ALPHA = A( I+1, I )
+            CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1, TAUI )
+            E( I ) = ALPHA
+*
+            IF( TAUI.NE.ZERO ) THEN
+*
+*              Apply H(i) from both sides to A(i+1:n,i+1:n)
+*
+               A( I+1, I ) = ONE
+*
+*              Compute  x := tau * A * v  storing y in TAU(i:n-1)
+*
+               CALL ZHEMV( UPLO, N-I, TAUI, A( I+1, I+1 ), LDA,
+     $                     A( I+1, I ), 1, ZERO, TAU( I ), 1 )
+*
+*              Compute  w := x - 1/2 * tau * (x**H * v) * v
+*
+               ALPHA = -HALF*TAUI*ZDOTC( N-I, TAU( I ), 1, A( I+1, I ),
+     $                 1 )
+               CALL ZAXPY( N-I, ALPHA, A( I+1, I ), 1, TAU( I ), 1 )
+*
+*              Apply the transformation as a rank-2 update:
+*                 A := A - v * w**H - w * v**H
+*
+               CALL ZHER2( UPLO, N-I, -ONE, A( I+1, I ), 1, TAU( I ), 1,
+     $                     A( I+1, I+1 ), LDA )
+*
+            ELSE
+               A( I+1, I+1 ) = DBLE( A( I+1, I+1 ) )
+            END IF
+            A( I+1, I ) = E( I )
+            D( I ) = A( I, I )
+            TAU( I ) = TAUI
+   20    CONTINUE
+         D( N ) = A( N, N )
+      END IF
+*
+      RETURN
+*
+*     End of ZHETD2
+*
+      END
diff --git a/lib/linalg/zhetrd.f b/lib/linalg/zhetrd.f
new file mode 100644
index 0000000000..c607484637
--- /dev/null
+++ b/lib/linalg/zhetrd.f
@@ -0,0 +1,378 @@
+*> \brief \b ZHETRD
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZHETRD + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   D( * ), E( * )
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHETRD reduces a complex Hermitian matrix A to real symmetric
+*> tridiagonal form T by a unitary similarity transformation:
+*> Q**H * A * Q = T.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U':  Upper triangle of A is stored;
+*>          = 'L':  Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the Hermitian matrix A.  If UPLO = 'U', the leading
+*>          N-by-N upper triangular part of A contains the upper
+*>          triangular part of the matrix A, and the strictly lower
+*>          triangular part of A is not referenced.  If UPLO = 'L', the
+*>          leading N-by-N lower triangular part of A contains the lower
+*>          triangular part of the matrix A, and the strictly upper
+*>          triangular part of A is not referenced.
+*>          On exit, if UPLO = 'U', the diagonal and first superdiagonal
+*>          of A are overwritten by the corresponding elements of the
+*>          tridiagonal matrix T, and the elements above the first
+*>          superdiagonal, with the array TAU, represent the unitary
+*>          matrix Q as a product of elementary reflectors; if UPLO
+*>          = 'L', the diagonal and first subdiagonal of A are over-
+*>          written by the corresponding elements of the tridiagonal
+*>          matrix T, and the elements below the first subdiagonal, with
+*>          the array TAU, represent the unitary matrix Q as a product
+*>          of elementary reflectors. See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>          The diagonal elements of the tridiagonal matrix T:
+*>          D(i) = A(i,i).
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N-1)
+*>          The off-diagonal elements of the tridiagonal matrix T:
+*>          E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (N-1)
+*>          The scalar factors of the elementary reflectors (see Further
+*>          Details).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK.  LWORK >= 1.
+*>          For optimum performance LWORK >= N*NB, where NB is the
+*>          optimal blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16HEcomputational
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  If UPLO = 'U', the matrix Q is represented as a product of elementary
+*>  reflectors
+*>
+*>     Q = H(n-1) . . . H(2) H(1).
+*>
+*>  Each H(i) has the form
+*>
+*>     H(i) = I - tau * v * v**H
+*>
+*>  where tau is a complex scalar, and v is a complex vector with
+*>  v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in
+*>  A(1:i-1,i+1), and tau in TAU(i).
+*>
+*>  If UPLO = 'L', the matrix Q is represented as a product of elementary
+*>  reflectors
+*>
+*>     Q = H(1) H(2) . . . H(n-1).
+*>
+*>  Each H(i) has the form
+*>
+*>     H(i) = I - tau * v * v**H
+*>
+*>  where tau is a complex scalar, and v is a complex vector with
+*>  v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in A(i+2:n,i),
+*>  and tau in TAU(i).
+*>
+*>  The contents of A on exit are illustrated by the following examples
+*>  with n = 5:
+*>
+*>  if UPLO = 'U':                       if UPLO = 'L':
+*>
+*>    (  d   e   v2  v3  v4 )              (  d                  )
+*>    (      d   e   v3  v4 )              (  e   d              )
+*>    (          d   e   v4 )              (  v1  e   d          )
+*>    (              d   e  )              (  v1  v2  e   d      )
+*>    (                  d  )              (  v1  v2  v3  e   d  )
+*>
+*>  where d and e denote diagonal and off-diagonal elements of T, and vi
+*>  denotes an element of the vector defining H(i).
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   D( * ), E( * )
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE
+      PARAMETER          ( ONE = 1.0D+0 )
+      COMPLEX*16         CONE
+      PARAMETER          ( CONE = ( 1.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY, UPPER
+      INTEGER            I, IINFO, IWS, J, KK, LDWORK, LWKOPT, NB,
+     $                   NBMIN, NX
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZHER2K, ZHETD2, ZLATRD
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters
+*
+      INFO = 0
+      UPPER = LSAME( UPLO, 'U' )
+      LQUERY = ( LWORK.EQ.-1 )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -4
+      ELSE IF( LWORK.LT.1 .AND. .NOT.LQUERY ) THEN
+         INFO = -9
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+*
+*        Determine the block size.
+*
+         NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 )
+         LWKOPT = N*NB
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZHETRD', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 ) THEN
+         WORK( 1 ) = 1
+         RETURN
+      END IF
+*
+      NX = N
+      IWS = 1
+      IF( NB.GT.1 .AND. NB.LT.N ) THEN
+*
+*        Determine when to cross over from blocked to unblocked code
+*        (last block is always handled by unblocked code).
+*
+         NX = MAX( NB, ILAENV( 3, 'ZHETRD', UPLO, N, -1, -1, -1 ) )
+         IF( NX.LT.N ) THEN
+*
+*           Determine if workspace is large enough for blocked code.
+*
+            LDWORK = N
+            IWS = LDWORK*NB
+            IF( LWORK.LT.IWS ) THEN
+*
+*              Not enough workspace to use optimal NB:  determine the
+*              minimum value of NB, and reduce NB or force use of
+*              unblocked code by setting NX = N.
+*
+               NB = MAX( LWORK / LDWORK, 1 )
+               NBMIN = ILAENV( 2, 'ZHETRD', UPLO, N, -1, -1, -1 )
+               IF( NB.LT.NBMIN )
+     $            NX = N
+            END IF
+         ELSE
+            NX = N
+         END IF
+      ELSE
+         NB = 1
+      END IF
+*
+      IF( UPPER ) THEN
+*
+*        Reduce the upper triangle of A.
+*        Columns 1:kk are handled by the unblocked method.
+*
+         KK = N - ( ( N-NX+NB-1 ) / NB )*NB
+         DO 20 I = N - NB + 1, KK + 1, -NB
+*
+*           Reduce columns i:i+nb-1 to tridiagonal form and form the
+*           matrix W which is needed to update the unreduced part of
+*           the matrix
+*
+            CALL ZLATRD( UPLO, I+NB-1, NB, A, LDA, E, TAU, WORK,
+     $                   LDWORK )
+*
+*           Update the unreduced submatrix A(1:i-1,1:i-1), using an
+*           update of the form:  A := A - V*W**H - W*V**H
+*
+            CALL ZHER2K( UPLO, 'No transpose', I-1, NB, -CONE,
+     $                   A( 1, I ), LDA, WORK, LDWORK, ONE, A, LDA )
+*
+*           Copy superdiagonal elements back into A, and diagonal
+*           elements into D
+*
+            DO 10 J = I, I + NB - 1
+               A( J-1, J ) = E( J-1 )
+               D( J ) = A( J, J )
+   10       CONTINUE
+   20    CONTINUE
+*
+*        Use unblocked code to reduce the last or only block
+*
+         CALL ZHETD2( UPLO, KK, A, LDA, D, E, TAU, IINFO )
+      ELSE
+*
+*        Reduce the lower triangle of A
+*
+         DO 40 I = 1, N - NX, NB
+*
+*           Reduce columns i:i+nb-1 to tridiagonal form and form the
+*           matrix W which is needed to update the unreduced part of
+*           the matrix
+*
+            CALL ZLATRD( UPLO, N-I+1, NB, A( I, I ), LDA, E( I ),
+     $                   TAU( I ), WORK, LDWORK )
+*
+*           Update the unreduced submatrix A(i+nb:n,i+nb:n), using
+*           an update of the form:  A := A - V*W**H - W*V**H
+*
+            CALL ZHER2K( UPLO, 'No transpose', N-I-NB+1, NB, -CONE,
+     $                   A( I+NB, I ), LDA, WORK( NB+1 ), LDWORK, ONE,
+     $                   A( I+NB, I+NB ), LDA )
+*
+*           Copy subdiagonal elements back into A, and diagonal
+*           elements into D
+*
+            DO 30 J = I, I + NB - 1
+               A( J+1, J ) = E( J )
+               D( J ) = A( J, J )
+   30       CONTINUE
+   40    CONTINUE
+*
+*        Use unblocked code to reduce the last or only block
+*
+         CALL ZHETD2( UPLO, N-I+1, A( I, I ), LDA, D( I ), E( I ),
+     $                TAU( I ), IINFO )
+      END IF
+*
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of ZHETRD
+*
+      END
diff --git a/lib/linalg/zlacgv.f b/lib/linalg/zlacgv.f
new file mode 100644
index 0000000000..315c4de5ce
--- /dev/null
+++ b/lib/linalg/zlacgv.f
@@ -0,0 +1,116 @@
+*> \brief \b ZLACGV conjugates a complex vector.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLACGV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLACGV( N, X, INCX )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INCX, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         X( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLACGV conjugates a complex vector of length N.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The length of the vector X.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] X
+*> \verbatim
+*>          X is COMPLEX*16 array, dimension
+*>                         (1+(N-1)*abs(INCX))
+*>          On entry, the vector of length N to be conjugated.
+*>          On exit, X is overwritten with conjg(X).
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>          The spacing between successive elements of X.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLACGV( N, X, INCX )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            INCX, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         X( * )
+*     ..
+*
+* =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER            I, IOFF
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DCONJG
+*     ..
+*     .. Executable Statements ..
+*
+      IF( INCX.EQ.1 ) THEN
+         DO 10 I = 1, N
+            X( I ) = DCONJG( X( I ) )
+   10    CONTINUE
+      ELSE
+         IOFF = 1
+         IF( INCX.LT.0 )
+     $      IOFF = 1 - ( N-1 )*INCX
+         DO 20 I = 1, N
+            X( IOFF ) = DCONJG( X( IOFF ) )
+            IOFF = IOFF + INCX
+   20    CONTINUE
+      END IF
+      RETURN
+*
+*     End of ZLACGV
+*
+      END
diff --git a/lib/linalg/zladiv.f b/lib/linalg/zladiv.f
new file mode 100644
index 0000000000..8f01fe3e63
--- /dev/null
+++ b/lib/linalg/zladiv.f
@@ -0,0 +1,97 @@
+*> \brief \b ZLADIV performs complex division in real arithmetic, avoiding unnecessary overflow.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLADIV + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       COMPLEX*16     FUNCTION ZLADIV( X, Y )
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16         X, Y
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLADIV := X / Y, where X and Y are complex.  The computation of X / Y
+*> will not overflow on an intermediary step unless the results
+*> overflows.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] X
+*> \verbatim
+*>          X is COMPLEX*16
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*>          Y is COMPLEX*16
+*>          The complex scalars X and Y.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      COMPLEX*16     FUNCTION ZLADIV( X, Y )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16         X, Y
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      DOUBLE PRECISION   ZI, ZR
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLADIV
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DBLE, DCMPLX, DIMAG
+*     ..
+*     .. Executable Statements ..
+*
+      CALL DLADIV( DBLE( X ), DIMAG( X ), DBLE( Y ), DIMAG( Y ), ZR,
+     $             ZI )
+      ZLADIV = DCMPLX( ZR, ZI )
+*
+      RETURN
+*
+*     End of ZLADIV
+*
+      END
diff --git a/lib/linalg/zlanhe.f b/lib/linalg/zlanhe.f
new file mode 100644
index 0000000000..3093a151af
--- /dev/null
+++ b/lib/linalg/zlanhe.f
@@ -0,0 +1,258 @@
+*> \brief \b ZLANHE returns the value of the 1-norm, or the Frobenius norm, or the infinity norm, or the element of largest absolute value of a complex Hermitian matrix.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLANHE + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          NORM, UPLO
+*       INTEGER            LDA, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   WORK( * )
+*       COMPLEX*16         A( LDA, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLANHE  returns the value of the one norm,  or the Frobenius norm, or
+*> the  infinity norm,  or the  element of  largest absolute value  of a
+*> complex hermitian matrix A.
+*> \endverbatim
+*>
+*> \return ZLANHE
+*> \verbatim
+*>
+*>    ZLANHE = ( max(abs(A(i,j))), NORM = 'M' or 'm'
+*>             (
+*>             ( norm1(A),         NORM = '1', 'O' or 'o'
+*>             (
+*>             ( normI(A),         NORM = 'I' or 'i'
+*>             (
+*>             ( normF(A),         NORM = 'F', 'f', 'E' or 'e'
+*>
+*> where  norm1  denotes the  one norm of a matrix (maximum column sum),
+*> normI  denotes the  infinity norm  of a matrix  (maximum row sum) and
+*> normF  denotes the  Frobenius norm of a matrix (square root of sum of
+*> squares).  Note that  max(abs(A(i,j)))  is not a consistent matrix norm.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] NORM
+*> \verbatim
+*>          NORM is CHARACTER*1
+*>          Specifies the value to be returned in ZLANHE as described
+*>          above.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the upper or lower triangular part of the
+*>          hermitian matrix A is to be referenced.
+*>          = 'U':  Upper triangular part of A is referenced
+*>          = 'L':  Lower triangular part of A is referenced
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.  When N = 0, ZLANHE is
+*>          set to zero.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          The hermitian matrix A.  If UPLO = 'U', the leading n by n
+*>          upper triangular part of A contains the upper triangular part
+*>          of the matrix A, and the strictly lower triangular part of A
+*>          is not referenced.  If UPLO = 'L', the leading n by n lower
+*>          triangular part of A contains the lower triangular part of
+*>          the matrix A, and the strictly upper triangular part of A is
+*>          not referenced. Note that the imaginary parts of the diagonal
+*>          elements need not be set and are assumed to be zero.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(N,1).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK)),
+*>          where LWORK >= N when NORM = 'I' or '1' or 'O'; otherwise,
+*>          WORK is not referenced.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16HEauxiliary
+*
+*  =====================================================================
+      DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          NORM, UPLO
+      INTEGER            LDA, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   WORK( * )
+      COMPLEX*16         A( LDA, * )
+*     ..
+*
+* =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE, ZERO
+      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, J
+      DOUBLE PRECISION   ABSA, SCALE, SUM, VALUE
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME, DISNAN
+      EXTERNAL           LSAME, DISNAN
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           ZLASSQ
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, DBLE, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+      IF( N.EQ.0 ) THEN
+         VALUE = ZERO
+      ELSE IF( LSAME( NORM, 'M' ) ) THEN
+*
+*        Find max(abs(A(i,j))).
+*
+         VALUE = ZERO
+         IF( LSAME( UPLO, 'U' ) ) THEN
+            DO 20 J = 1, N
+               DO 10 I = 1, J - 1
+                  SUM = ABS( A( I, J ) )
+                  IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+   10          CONTINUE
+               SUM = ABS( DBLE( A( J, J ) ) )
+               IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+   20       CONTINUE
+         ELSE
+            DO 40 J = 1, N
+               SUM = ABS( DBLE( A( J, J ) ) )
+               IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+               DO 30 I = J + 1, N
+                  SUM = ABS( A( I, J ) )
+                  IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+   30          CONTINUE
+   40       CONTINUE
+         END IF
+      ELSE IF( ( LSAME( NORM, 'I' ) ) .OR. ( LSAME( NORM, 'O' ) ) .OR.
+     $         ( NORM.EQ.'1' ) ) THEN
+*
+*        Find normI(A) ( = norm1(A), since A is hermitian).
+*
+         VALUE = ZERO
+         IF( LSAME( UPLO, 'U' ) ) THEN
+            DO 60 J = 1, N
+               SUM = ZERO
+               DO 50 I = 1, J - 1
+                  ABSA = ABS( A( I, J ) )
+                  SUM = SUM + ABSA
+                  WORK( I ) = WORK( I ) + ABSA
+   50          CONTINUE
+               WORK( J ) = SUM + ABS( DBLE( A( J, J ) ) )
+   60       CONTINUE
+            DO 70 I = 1, N
+               SUM = WORK( I )
+               IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+   70       CONTINUE
+         ELSE
+            DO 80 I = 1, N
+               WORK( I ) = ZERO
+   80       CONTINUE
+            DO 100 J = 1, N
+               SUM = WORK( J ) + ABS( DBLE( A( J, J ) ) )
+               DO 90 I = J + 1, N
+                  ABSA = ABS( A( I, J ) )
+                  SUM = SUM + ABSA
+                  WORK( I ) = WORK( I ) + ABSA
+   90          CONTINUE
+               IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+  100       CONTINUE
+         END IF
+      ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN
+*
+*        Find normF(A).
+*
+         SCALE = ZERO
+         SUM = ONE
+         IF( LSAME( UPLO, 'U' ) ) THEN
+            DO 110 J = 2, N
+               CALL ZLASSQ( J-1, A( 1, J ), 1, SCALE, SUM )
+  110       CONTINUE
+         ELSE
+            DO 120 J = 1, N - 1
+               CALL ZLASSQ( N-J, A( J+1, J ), 1, SCALE, SUM )
+  120       CONTINUE
+         END IF
+         SUM = 2*SUM
+         DO 130 I = 1, N
+            IF( DBLE( A( I, I ) ).NE.ZERO ) THEN
+               ABSA = ABS( DBLE( A( I, I ) ) )
+               IF( SCALE.LT.ABSA ) THEN
+                  SUM = ONE + SUM*( SCALE / ABSA )**2
+                  SCALE = ABSA
+               ELSE
+                  SUM = SUM + ( ABSA / SCALE )**2
+               END IF
+            END IF
+  130    CONTINUE
+         VALUE = SCALE*SQRT( SUM )
+      END IF
+*
+      ZLANHE = VALUE
+      RETURN
+*
+*     End of ZLANHE
+*
+      END
diff --git a/lib/linalg/zlarf.f b/lib/linalg/zlarf.f
new file mode 100644
index 0000000000..f51e1d7383
--- /dev/null
+++ b/lib/linalg/zlarf.f
@@ -0,0 +1,232 @@
+*> \brief \b ZLARF applies an elementary reflector to a general rectangular matrix.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLARF + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          SIDE
+*       INTEGER            INCV, LDC, M, N
+*       COMPLEX*16         TAU
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         C( LDC, * ), V( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLARF applies a complex elementary reflector H to a complex M-by-N
+*> matrix C, from either the left or the right. H is represented in the
+*> form
+*>
+*>       H = I - tau * v * v**H
+*>
+*> where tau is a complex scalar and v is a complex vector.
+*>
+*> If tau = 0, then H is taken to be the unit matrix.
+*>
+*> To apply H**H, supply conjg(tau) instead
+*> tau.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': form  H * C
+*>          = 'R': form  C * H
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] V
+*> \verbatim
+*>          V is COMPLEX*16 array, dimension
+*>                     (1 + (M-1)*abs(INCV)) if SIDE = 'L'
+*>                  or (1 + (N-1)*abs(INCV)) if SIDE = 'R'
+*>          The vector v in the representation of H. V is not used if
+*>          TAU = 0.
+*> \endverbatim
+*>
+*> \param[in] INCV
+*> \verbatim
+*>          INCV is INTEGER
+*>          The increment between elements of v. INCV <> 0.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16
+*>          The value tau in the representation of H.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the M-by-N matrix C.
+*>          On exit, C is overwritten by the matrix H * C if SIDE = 'L',
+*>          or C * H if SIDE = 'R'.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension
+*>                         (N) if SIDE = 'L'
+*>                      or (M) if SIDE = 'R'
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          SIDE
+      INTEGER            INCV, LDC, M, N
+      COMPLEX*16         TAU
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         C( LDC, * ), V( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE, ZERO
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            APPLYLEFT
+      INTEGER            I, LASTV, LASTC
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           ZGEMV, ZGERC
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAZLR, ILAZLC
+      EXTERNAL           LSAME, ILAZLR, ILAZLC
+*     ..
+*     .. Executable Statements ..
+*
+      APPLYLEFT = LSAME( SIDE, 'L' )
+      LASTV = 0
+      LASTC = 0
+      IF( TAU.NE.ZERO ) THEN
+*     Set up variables for scanning V.  LASTV begins pointing to the end
+*     of V.
+         IF( APPLYLEFT ) THEN
+            LASTV = M
+         ELSE
+            LASTV = N
+         END IF
+         IF( INCV.GT.0 ) THEN
+            I = 1 + (LASTV-1) * INCV
+         ELSE
+            I = 1
+         END IF
+*     Look for the last non-zero row in V.
+         DO WHILE( LASTV.GT.0 .AND. V( I ).EQ.ZERO )
+            LASTV = LASTV - 1
+            I = I - INCV
+         END DO
+         IF( APPLYLEFT ) THEN
+*     Scan for the last non-zero column in C(1:lastv,:).
+            LASTC = ILAZLC(LASTV, N, C, LDC)
+         ELSE
+*     Scan for the last non-zero row in C(:,1:lastv).
+            LASTC = ILAZLR(M, LASTV, C, LDC)
+         END IF
+      END IF
+*     Note that lastc.eq.0 renders the BLAS operations null; no special
+*     case is needed at this level.
+      IF( APPLYLEFT ) THEN
+*
+*        Form  H * C
+*
+         IF( LASTV.GT.0 ) THEN
+*
+*           w(1:lastc,1) := C(1:lastv,1:lastc)**H * v(1:lastv,1)
+*
+            CALL ZGEMV( 'Conjugate transpose', LASTV, LASTC, ONE,
+     $           C, LDC, V, INCV, ZERO, WORK, 1 )
+*
+*           C(1:lastv,1:lastc) := C(...) - v(1:lastv,1) * w(1:lastc,1)**H
+*
+            CALL ZGERC( LASTV, LASTC, -TAU, V, INCV, WORK, 1, C, LDC )
+         END IF
+      ELSE
+*
+*        Form  C * H
+*
+         IF( LASTV.GT.0 ) THEN
+*
+*           w(1:lastc,1) := C(1:lastc,1:lastv) * v(1:lastv,1)
+*
+            CALL ZGEMV( 'No transpose', LASTC, LASTV, ONE, C, LDC,
+     $           V, INCV, ZERO, WORK, 1 )
+*
+*           C(1:lastc,1:lastv) := C(...) - w(1:lastc,1) * v(1:lastv,1)**H
+*
+            CALL ZGERC( LASTC, LASTV, -TAU, WORK, 1, V, INCV, C, LDC )
+         END IF
+      END IF
+      RETURN
+*
+*     End of ZLARF
+*
+      END
diff --git a/lib/linalg/zlarfb.f b/lib/linalg/zlarfb.f
new file mode 100644
index 0000000000..99490f5827
--- /dev/null
+++ b/lib/linalg/zlarfb.f
@@ -0,0 +1,769 @@
+*> \brief \b ZLARFB applies a block reflector or its conjugate-transpose to a general rectangular matrix.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLARFB + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
+*                          T, LDT, C, LDC, WORK, LDWORK )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          DIRECT, SIDE, STOREV, TRANS
+*       INTEGER            K, LDC, LDT, LDV, LDWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         C( LDC, * ), T( LDT, * ), V( LDV, * ),
+*      $                   WORK( LDWORK, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLARFB applies a complex block reflector H or its transpose H**H to a
+*> complex M-by-N matrix C, from either the left or the right.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': apply H or H**H from the Left
+*>          = 'R': apply H or H**H from the Right
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          = 'N': apply H (No transpose)
+*>          = 'C': apply H**H (Conjugate transpose)
+*> \endverbatim
+*>
+*> \param[in] DIRECT
+*> \verbatim
+*>          DIRECT is CHARACTER*1
+*>          Indicates how H is formed from a product of elementary
+*>          reflectors
+*>          = 'F': H = H(1) H(2) . . . H(k) (Forward)
+*>          = 'B': H = H(k) . . . H(2) H(1) (Backward)
+*> \endverbatim
+*>
+*> \param[in] STOREV
+*> \verbatim
+*>          STOREV is CHARACTER*1
+*>          Indicates how the vectors which define the elementary
+*>          reflectors are stored:
+*>          = 'C': Columnwise
+*>          = 'R': Rowwise
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The order of the matrix T (= the number of elementary
+*>          reflectors whose product defines the block reflector).
+*> \endverbatim
+*>
+*> \param[in] V
+*> \verbatim
+*>          V is COMPLEX*16 array, dimension
+*>                                (LDV,K) if STOREV = 'C'
+*>                                (LDV,M) if STOREV = 'R' and SIDE = 'L'
+*>                                (LDV,N) if STOREV = 'R' and SIDE = 'R'
+*>          See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDV
+*> \verbatim
+*>          LDV is INTEGER
+*>          The leading dimension of the array V.
+*>          If STOREV = 'C' and SIDE = 'L', LDV >= max(1,M);
+*>          if STOREV = 'C' and SIDE = 'R', LDV >= max(1,N);
+*>          if STOREV = 'R', LDV >= K.
+*> \endverbatim
+*>
+*> \param[in] T
+*> \verbatim
+*>          T is COMPLEX*16 array, dimension (LDT,K)
+*>          The triangular K-by-K matrix T in the representation of the
+*>          block reflector.
+*> \endverbatim
+*>
+*> \param[in] LDT
+*> \verbatim
+*>          LDT is INTEGER
+*>          The leading dimension of the array T. LDT >= K.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the M-by-N matrix C.
+*>          On exit, C is overwritten by H*C or H**H*C or C*H or C*H**H.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (LDWORK,K)
+*> \endverbatim
+*>
+*> \param[in] LDWORK
+*> \verbatim
+*>          LDWORK is INTEGER
+*>          The leading dimension of the array WORK.
+*>          If SIDE = 'L', LDWORK >= max(1,N);
+*>          if SIDE = 'R', LDWORK >= max(1,M).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  The shape of the matrix V and the storage of the vectors which define
+*>  the H(i) is best illustrated by the following example with n = 5 and
+*>  k = 3. The elements equal to 1 are not stored; the corresponding
+*>  array elements are modified but restored on exit. The rest of the
+*>  array is not used.
+*>
+*>  DIRECT = 'F' and STOREV = 'C':         DIRECT = 'F' and STOREV = 'R':
+*>
+*>               V = (  1       )                 V = (  1 v1 v1 v1 v1 )
+*>                   ( v1  1    )                     (     1 v2 v2 v2 )
+*>                   ( v1 v2  1 )                     (        1 v3 v3 )
+*>                   ( v1 v2 v3 )
+*>                   ( v1 v2 v3 )
+*>
+*>  DIRECT = 'B' and STOREV = 'C':         DIRECT = 'B' and STOREV = 'R':
+*>
+*>               V = ( v1 v2 v3 )                 V = ( v1 v1  1       )
+*>                   ( v1 v2 v3 )                     ( v2 v2 v2  1    )
+*>                   (  1 v2 v3 )                     ( v3 v3 v3 v3  1 )
+*>                   (     1 v3 )
+*>                   (        1 )
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
+     $                   T, LDT, C, LDC, WORK, LDWORK )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          DIRECT, SIDE, STOREV, TRANS
+      INTEGER            K, LDC, LDT, LDV, LDWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         C( LDC, * ), T( LDT, * ), V( LDV, * ),
+     $                   WORK( LDWORK, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      CHARACTER          TRANST
+      INTEGER            I, J, LASTV, LASTC
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAZLR, ILAZLC
+      EXTERNAL           LSAME, ILAZLR, ILAZLC
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           ZCOPY, ZGEMM, ZLACGV, ZTRMM
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DCONJG
+*     ..
+*     .. Executable Statements ..
+*
+*     Quick return if possible
+*
+      IF( M.LE.0 .OR. N.LE.0 )
+     $   RETURN
+*
+      IF( LSAME( TRANS, 'N' ) ) THEN
+         TRANST = 'C'
+      ELSE
+         TRANST = 'N'
+      END IF
+*
+      IF( LSAME( STOREV, 'C' ) ) THEN
+*
+         IF( LSAME( DIRECT, 'F' ) ) THEN
+*
+*           Let  V =  ( V1 )    (first K rows)
+*                     ( V2 )
+*           where  V1  is unit lower triangular.
+*
+            IF( LSAME( SIDE, 'L' ) ) THEN
+*
+*              Form  H * C  or  H**H * C  where  C = ( C1 )
+*                                                    ( C2 )
+*
+               LASTV = MAX( K, ILAZLR( M, K, V, LDV ) )
+               LASTC = ILAZLC( LASTV, N, C, LDC )
+*
+*              W := C**H * V  =  (C1**H * V1 + C2**H * V2)  (stored in WORK)
+*
+*              W := C1**H
+*
+               DO 10 J = 1, K
+                  CALL ZCOPY( LASTC, C( J, 1 ), LDC, WORK( 1, J ), 1 )
+                  CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+   10          CONTINUE
+*
+*              W := W * V1
+*
+               CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V, LDV, WORK, LDWORK )
+               IF( LASTV.GT.K ) THEN
+*
+*                 W := W + C2**H *V2
+*
+                  CALL ZGEMM( 'Conjugate transpose', 'No transpose',
+     $                 LASTC, K, LASTV-K, ONE, C( K+1, 1 ), LDC,
+     $                 V( K+1, 1 ), LDV, ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T**H  or  W * T
+*
+               CALL ZTRMM( 'Right', 'Upper', TRANST, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - V * W**H
+*
+               IF( M.GT.K ) THEN
+*
+*                 C2 := C2 - V2 * W**H
+*
+                  CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+     $                 LASTV-K, LASTC, K,
+     $                 -ONE, V( K+1, 1 ), LDV, WORK, LDWORK,
+     $                 ONE, C( K+1, 1 ), LDC )
+               END IF
+*
+*              W := W * V1**H
+*
+               CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+     $              'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+*              C1 := C1 - W**H
+*
+               DO 30 J = 1, K
+                  DO 20 I = 1, LASTC
+                     C( J, I ) = C( J, I ) - DCONJG( WORK( I, J ) )
+   20             CONTINUE
+   30          CONTINUE
+*
+            ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+*              Form  C * H  or  C * H**H  where  C = ( C1  C2 )
+*
+               LASTV = MAX( K, ILAZLR( N, K, V, LDV ) )
+               LASTC = ILAZLR( M, LASTV, C, LDC )
+*
+*              W := C * V  =  (C1*V1 + C2*V2)  (stored in WORK)
+*
+*              W := C1
+*
+               DO 40 J = 1, K
+                  CALL ZCOPY( LASTC, C( 1, J ), 1, WORK( 1, J ), 1 )
+   40          CONTINUE
+*
+*              W := W * V1
+*
+               CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V, LDV, WORK, LDWORK )
+               IF( LASTV.GT.K ) THEN
+*
+*                 W := W + C2 * V2
+*
+                  CALL ZGEMM( 'No transpose', 'No transpose',
+     $                 LASTC, K, LASTV-K,
+     $                 ONE, C( 1, K+1 ), LDC, V( K+1, 1 ), LDV,
+     $                 ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T  or  W * T**H
+*
+               CALL ZTRMM( 'Right', 'Upper', TRANS, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - W * V**H
+*
+               IF( LASTV.GT.K ) THEN
+*
+*                 C2 := C2 - W * V2**H
+*
+                  CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+     $                 LASTC, LASTV-K, K,
+     $                 -ONE, WORK, LDWORK, V( K+1, 1 ), LDV,
+     $                 ONE, C( 1, K+1 ), LDC )
+               END IF
+*
+*              W := W * V1**H
+*
+               CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+     $              'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+*              C1 := C1 - W
+*
+               DO 60 J = 1, K
+                  DO 50 I = 1, LASTC
+                     C( I, J ) = C( I, J ) - WORK( I, J )
+   50             CONTINUE
+   60          CONTINUE
+            END IF
+*
+         ELSE
+*
+*           Let  V =  ( V1 )
+*                     ( V2 )    (last K rows)
+*           where  V2  is unit upper triangular.
+*
+            IF( LSAME( SIDE, 'L' ) ) THEN
+*
+*              Form  H * C  or  H**H * C  where  C = ( C1 )
+*                                                    ( C2 )
+*
+               LASTC = ILAZLC( M, N, C, LDC )
+*
+*              W := C**H * V  =  (C1**H * V1 + C2**H * V2)  (stored in WORK)
+*
+*              W := C2**H
+*
+               DO 70 J = 1, K
+                  CALL ZCOPY( LASTC, C( M-K+J, 1 ), LDC,
+     $                 WORK( 1, J ), 1 )
+                  CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+   70          CONTINUE
+*
+*              W := W * V2
+*
+               CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V( M-K+1, 1 ), LDV,
+     $              WORK, LDWORK )
+               IF( M.GT.K ) THEN
+*
+*                 W := W + C1**H*V1
+*
+                  CALL ZGEMM( 'Conjugate transpose', 'No transpose',
+     $                 LASTC, K, M-K,
+     $                 ONE, C, LDC, V, LDV,
+     $                 ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T**H  or  W * T
+*
+               CALL ZTRMM( 'Right', 'Lower', TRANST, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - V * W**H
+*
+               IF( M.GT.K ) THEN
+*
+*                 C1 := C1 - V1 * W**H
+*
+                  CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+     $                 M-K, LASTC, K,
+     $                 -ONE, V, LDV, WORK, LDWORK,
+     $                 ONE, C, LDC )
+               END IF
+*
+*              W := W * V2**H
+*
+               CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+     $              'Unit', LASTC, K, ONE, V( M-K+1, 1 ), LDV,
+     $              WORK, LDWORK )
+*
+*              C2 := C2 - W**H
+*
+               DO 90 J = 1, K
+                  DO 80 I = 1, LASTC
+                     C( M-K+J, I ) = C( M-K+J, I ) -
+     $                               DCONJG( WORK( I, J ) )
+   80             CONTINUE
+   90          CONTINUE
+*
+            ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+*              Form  C * H  or  C * H**H  where  C = ( C1  C2 )
+*
+               LASTC = ILAZLR( M, N, C, LDC )
+*
+*              W := C * V  =  (C1*V1 + C2*V2)  (stored in WORK)
+*
+*              W := C2
+*
+               DO 100 J = 1, K
+                  CALL ZCOPY( LASTC, C( 1, N-K+J ), 1,
+     $                 WORK( 1, J ), 1 )
+  100          CONTINUE
+*
+*              W := W * V2
+*
+               CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V( N-K+1, 1 ), LDV,
+     $              WORK, LDWORK )
+               IF( N.GT.K ) THEN
+*
+*                 W := W + C1 * V1
+*
+                  CALL ZGEMM( 'No transpose', 'No transpose',
+     $                 LASTC, K, N-K,
+     $                 ONE, C, LDC, V, LDV, ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T  or  W * T**H
+*
+               CALL ZTRMM( 'Right', 'Lower', TRANS, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - W * V**H
+*
+               IF( N.GT.K ) THEN
+*
+*                 C1 := C1 - W * V1**H
+*
+                  CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+     $                 LASTC, N-K, K, -ONE, WORK, LDWORK, V, LDV,
+     $                 ONE, C, LDC )
+               END IF
+*
+*              W := W * V2**H
+*
+               CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+     $              'Unit', LASTC, K, ONE, V( N-K+1, 1 ), LDV,
+     $              WORK, LDWORK )
+*
+*              C2 := C2 - W
+*
+               DO 120 J = 1, K
+                  DO 110 I = 1, LASTC
+                     C( I, N-K+J ) = C( I, N-K+J )
+     $                    - WORK( I, J )
+  110             CONTINUE
+  120          CONTINUE
+            END IF
+         END IF
+*
+      ELSE IF( LSAME( STOREV, 'R' ) ) THEN
+*
+         IF( LSAME( DIRECT, 'F' ) ) THEN
+*
+*           Let  V =  ( V1  V2 )    (V1: first K columns)
+*           where  V1  is unit upper triangular.
+*
+            IF( LSAME( SIDE, 'L' ) ) THEN
+*
+*              Form  H * C  or  H**H * C  where  C = ( C1 )
+*                                                    ( C2 )
+*
+               LASTV = MAX( K, ILAZLC( K, M, V, LDV ) )
+               LASTC = ILAZLC( LASTV, N, C, LDC )
+*
+*              W := C**H * V**H  =  (C1**H * V1**H + C2**H * V2**H) (stored in WORK)
+*
+*              W := C1**H
+*
+               DO 130 J = 1, K
+                  CALL ZCOPY( LASTC, C( J, 1 ), LDC, WORK( 1, J ), 1 )
+                  CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+  130          CONTINUE
+*
+*              W := W * V1**H
+*
+               CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+     $                     'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+               IF( LASTV.GT.K ) THEN
+*
+*                 W := W + C2**H*V2**H
+*
+                  CALL ZGEMM( 'Conjugate transpose',
+     $                 'Conjugate transpose', LASTC, K, LASTV-K,
+     $                 ONE, C( K+1, 1 ), LDC, V( 1, K+1 ), LDV,
+     $                 ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T**H  or  W * T
+*
+               CALL ZTRMM( 'Right', 'Upper', TRANST, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - V**H * W**H
+*
+               IF( LASTV.GT.K ) THEN
+*
+*                 C2 := C2 - V2**H * W**H
+*
+                  CALL ZGEMM( 'Conjugate transpose',
+     $                 'Conjugate transpose', LASTV-K, LASTC, K,
+     $                 -ONE, V( 1, K+1 ), LDV, WORK, LDWORK,
+     $                 ONE, C( K+1, 1 ), LDC )
+               END IF
+*
+*              W := W * V1
+*
+               CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+*              C1 := C1 - W**H
+*
+               DO 150 J = 1, K
+                  DO 140 I = 1, LASTC
+                     C( J, I ) = C( J, I ) - DCONJG( WORK( I, J ) )
+  140             CONTINUE
+  150          CONTINUE
+*
+            ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+*              Form  C * H  or  C * H**H  where  C = ( C1  C2 )
+*
+               LASTV = MAX( K, ILAZLC( K, N, V, LDV ) )
+               LASTC = ILAZLR( M, LASTV, C, LDC )
+*
+*              W := C * V**H  =  (C1*V1**H + C2*V2**H)  (stored in WORK)
+*
+*              W := C1
+*
+               DO 160 J = 1, K
+                  CALL ZCOPY( LASTC, C( 1, J ), 1, WORK( 1, J ), 1 )
+  160          CONTINUE
+*
+*              W := W * V1**H
+*
+               CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+     $                     'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+               IF( LASTV.GT.K ) THEN
+*
+*                 W := W + C2 * V2**H
+*
+                  CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+     $                 LASTC, K, LASTV-K, ONE, C( 1, K+1 ), LDC,
+     $                 V( 1, K+1 ), LDV, ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T  or  W * T**H
+*
+               CALL ZTRMM( 'Right', 'Upper', TRANS, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - W * V
+*
+               IF( LASTV.GT.K ) THEN
+*
+*                 C2 := C2 - W * V2
+*
+                  CALL ZGEMM( 'No transpose', 'No transpose',
+     $                 LASTC, LASTV-K, K,
+     $                 -ONE, WORK, LDWORK, V( 1, K+1 ), LDV,
+     $                 ONE, C( 1, K+1 ), LDC )
+               END IF
+*
+*              W := W * V1
+*
+               CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+*              C1 := C1 - W
+*
+               DO 180 J = 1, K
+                  DO 170 I = 1, LASTC
+                     C( I, J ) = C( I, J ) - WORK( I, J )
+  170             CONTINUE
+  180          CONTINUE
+*
+            END IF
+*
+         ELSE
+*
+*           Let  V =  ( V1  V2 )    (V2: last K columns)
+*           where  V2  is unit lower triangular.
+*
+            IF( LSAME( SIDE, 'L' ) ) THEN
+*
+*              Form  H * C  or  H**H * C  where  C = ( C1 )
+*                                                    ( C2 )
+*
+               LASTC = ILAZLC( M, N, C, LDC )
+*
+*              W := C**H * V**H  =  (C1**H * V1**H + C2**H * V2**H) (stored in WORK)
+*
+*              W := C2**H
+*
+               DO 190 J = 1, K
+                  CALL ZCOPY( LASTC, C( M-K+J, 1 ), LDC,
+     $                 WORK( 1, J ), 1 )
+                  CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+  190          CONTINUE
+*
+*              W := W * V2**H
+*
+               CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+     $              'Unit', LASTC, K, ONE, V( 1, M-K+1 ), LDV,
+     $              WORK, LDWORK )
+               IF( M.GT.K ) THEN
+*
+*                 W := W + C1**H * V1**H
+*
+                  CALL ZGEMM( 'Conjugate transpose',
+     $                 'Conjugate transpose', LASTC, K, M-K,
+     $                 ONE, C, LDC, V, LDV, ONE, WORK, LDWORK )
+               END IF
+*
+*              W := W * T**H  or  W * T
+*
+               CALL ZTRMM( 'Right', 'Lower', TRANST, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - V**H * W**H
+*
+               IF( M.GT.K ) THEN
+*
+*                 C1 := C1 - V1**H * W**H
+*
+                  CALL ZGEMM( 'Conjugate transpose',
+     $                 'Conjugate transpose', M-K, LASTC, K,
+     $                 -ONE, V, LDV, WORK, LDWORK, ONE, C, LDC )
+               END IF
+*
+*              W := W * V2
+*
+               CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V( 1, M-K+1 ), LDV,
+     $              WORK, LDWORK )
+*
+*              C2 := C2 - W**H
+*
+               DO 210 J = 1, K
+                  DO 200 I = 1, LASTC
+                     C( M-K+J, I ) = C( M-K+J, I ) -
+     $                               DCONJG( WORK( I, J ) )
+  200             CONTINUE
+  210          CONTINUE
+*
+            ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+*              Form  C * H  or  C * H**H  where  C = ( C1  C2 )
+*
+               LASTC = ILAZLR( M, N, C, LDC )
+*
+*              W := C * V**H  =  (C1*V1**H + C2*V2**H)  (stored in WORK)
+*
+*              W := C2
+*
+               DO 220 J = 1, K
+                  CALL ZCOPY( LASTC, C( 1, N-K+J ), 1,
+     $                 WORK( 1, J ), 1 )
+  220          CONTINUE
+*
+*              W := W * V2**H
+*
+               CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+     $              'Unit', LASTC, K, ONE, V( 1, N-K+1 ), LDV,
+     $              WORK, LDWORK )
+               IF( N.GT.K ) THEN
+*
+*                 W := W + C1 * V1**H
+*
+                  CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+     $                 LASTC, K, N-K, ONE, C, LDC, V, LDV, ONE,
+     $                 WORK, LDWORK )
+               END IF
+*
+*              W := W * T  or  W * T**H
+*
+               CALL ZTRMM( 'Right', 'Lower', TRANS, 'Non-unit',
+     $              LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+*              C := C - W * V
+*
+               IF( N.GT.K ) THEN
+*
+*                 C1 := C1 - W * V1
+*
+                  CALL ZGEMM( 'No transpose', 'No transpose',
+     $                 LASTC, N-K, K, -ONE, WORK, LDWORK, V, LDV,
+     $                 ONE, C, LDC )
+               END IF
+*
+*              W := W * V2
+*
+               CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+     $              LASTC, K, ONE, V( 1, N-K+1 ), LDV,
+     $              WORK, LDWORK )
+*
+*              C1 := C1 - W
+*
+               DO 240 J = 1, K
+                  DO 230 I = 1, LASTC
+                     C( I, N-K+J ) = C( I, N-K+J ) - WORK( I, J )
+  230             CONTINUE
+  240          CONTINUE
+*
+            END IF
+*
+         END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZLARFB
+*
+      END
diff --git a/lib/linalg/zlarfg.f b/lib/linalg/zlarfg.f
new file mode 100644
index 0000000000..e37c683fc9
--- /dev/null
+++ b/lib/linalg/zlarfg.f
@@ -0,0 +1,203 @@
+*> \brief \b ZLARFG generates an elementary reflector (Householder matrix).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLARFG + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INCX, N
+*       COMPLEX*16         ALPHA, TAU
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         X( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLARFG generates a complex elementary reflector H of order n, such
+*> that
+*>
+*>       H**H * ( alpha ) = ( beta ),   H**H * H = I.
+*>              (   x   )   (   0  )
+*>
+*> where alpha and beta are scalars, with beta real, and x is an
+*> (n-1)-element complex vector. H is represented in the form
+*>
+*>       H = I - tau * ( 1 ) * ( 1 v**H ) ,
+*>                     ( v )
+*>
+*> where tau is a complex scalar and v is a complex (n-1)-element
+*> vector. Note that H is not hermitian.
+*>
+*> If the elements of x are all zero and alpha is real, then tau = 0
+*> and H is taken to be the unit matrix.
+*>
+*> Otherwise  1 <= real(tau) <= 2  and  abs(tau-1) <= 1 .
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the elementary reflector.
+*> \endverbatim
+*>
+*> \param[in,out] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>          On entry, the value alpha.
+*>          On exit, it is overwritten with the value beta.
+*> \endverbatim
+*>
+*> \param[in,out] X
+*> \verbatim
+*>          X is COMPLEX*16 array, dimension
+*>                         (1+(N-2)*abs(INCX))
+*>          On entry, the vector x.
+*>          On exit, it is overwritten with the vector v.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>          The increment between elements of X. INCX > 0.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16
+*>          The value tau.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            INCX, N
+      COMPLEX*16         ALPHA, TAU
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         X( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE, ZERO
+      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            J, KNT
+      DOUBLE PRECISION   ALPHI, ALPHR, BETA, RSAFMN, SAFMIN, XNORM
+*     ..
+*     .. External Functions ..
+      DOUBLE PRECISION   DLAMCH, DLAPY3, DZNRM2
+      COMPLEX*16         ZLADIV
+      EXTERNAL           DLAMCH, DLAPY3, DZNRM2, ZLADIV
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, DBLE, DCMPLX, DIMAG, SIGN
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           ZDSCAL, ZSCAL
+*     ..
+*     .. Executable Statements ..
+*
+      IF( N.LE.0 ) THEN
+         TAU = ZERO
+         RETURN
+      END IF
+*
+      XNORM = DZNRM2( N-1, X, INCX )
+      ALPHR = DBLE( ALPHA )
+      ALPHI = DIMAG( ALPHA )
+*
+      IF( XNORM.EQ.ZERO .AND. ALPHI.EQ.ZERO ) THEN
+*
+*        H  =  I
+*
+         TAU = ZERO
+      ELSE
+*
+*        general case
+*
+         BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
+         SAFMIN = DLAMCH( 'S' ) / DLAMCH( 'E' )
+         RSAFMN = ONE / SAFMIN
+*
+         KNT = 0
+         IF( ABS( BETA ).LT.SAFMIN ) THEN
+*
+*           XNORM, BETA may be inaccurate; scale X and recompute them
+*
+   10       CONTINUE
+            KNT = KNT + 1
+            CALL ZDSCAL( N-1, RSAFMN, X, INCX )
+            BETA = BETA*RSAFMN
+            ALPHI = ALPHI*RSAFMN
+            ALPHR = ALPHR*RSAFMN
+            IF( ABS( BETA ).LT.SAFMIN )
+     $         GO TO 10
+*
+*           New BETA is at most 1, at least SAFMIN
+*
+            XNORM = DZNRM2( N-1, X, INCX )
+            ALPHA = DCMPLX( ALPHR, ALPHI )
+            BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
+         END IF
+         TAU = DCMPLX( ( BETA-ALPHR ) / BETA, -ALPHI / BETA )
+         ALPHA = ZLADIV( DCMPLX( ONE ), ALPHA-BETA )
+         CALL ZSCAL( N-1, ALPHA, X, INCX )
+*
+*        If ALPHA is subnormal, it may lose relative accuracy
+*
+         DO 20 J = 1, KNT
+            BETA = BETA*SAFMIN
+ 20      CONTINUE
+         ALPHA = BETA
+      END IF
+*
+      RETURN
+*
+*     End of ZLARFG
+*
+      END
diff --git a/lib/linalg/zlarft.f b/lib/linalg/zlarft.f
new file mode 100644
index 0000000000..2278d11d2b
--- /dev/null
+++ b/lib/linalg/zlarft.f
@@ -0,0 +1,327 @@
+*> \brief \b ZLARFT forms the triangular factor T of a block reflector H = I - vtvH
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLARFT + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          DIRECT, STOREV
+*       INTEGER            K, LDT, LDV, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         T( LDT, * ), TAU( * ), V( LDV, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLARFT forms the triangular factor T of a complex block reflector H
+*> of order n, which is defined as a product of k elementary reflectors.
+*>
+*> If DIRECT = 'F', H = H(1) H(2) . . . H(k) and T is upper triangular;
+*>
+*> If DIRECT = 'B', H = H(k) . . . H(2) H(1) and T is lower triangular.
+*>
+*> If STOREV = 'C', the vector which defines the elementary reflector
+*> H(i) is stored in the i-th column of the array V, and
+*>
+*>    H  =  I - V * T * V**H
+*>
+*> If STOREV = 'R', the vector which defines the elementary reflector
+*> H(i) is stored in the i-th row of the array V, and
+*>
+*>    H  =  I - V**H * T * V
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] DIRECT
+*> \verbatim
+*>          DIRECT is CHARACTER*1
+*>          Specifies the order in which the elementary reflectors are
+*>          multiplied to form the block reflector:
+*>          = 'F': H = H(1) H(2) . . . H(k) (Forward)
+*>          = 'B': H = H(k) . . . H(2) H(1) (Backward)
+*> \endverbatim
+*>
+*> \param[in] STOREV
+*> \verbatim
+*>          STOREV is CHARACTER*1
+*>          Specifies how the vectors which define the elementary
+*>          reflectors are stored (see also Further Details):
+*>          = 'C': columnwise
+*>          = 'R': rowwise
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the block reflector H. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The order of the triangular factor T (= the number of
+*>          elementary reflectors). K >= 1.
+*> \endverbatim
+*>
+*> \param[in] V
+*> \verbatim
+*>          V is COMPLEX*16 array, dimension
+*>                               (LDV,K) if STOREV = 'C'
+*>                               (LDV,N) if STOREV = 'R'
+*>          The matrix V. See further details.
+*> \endverbatim
+*>
+*> \param[in] LDV
+*> \verbatim
+*>          LDV is INTEGER
+*>          The leading dimension of the array V.
+*>          If STOREV = 'C', LDV >= max(1,N); if STOREV = 'R', LDV >= K.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i).
+*> \endverbatim
+*>
+*> \param[out] T
+*> \verbatim
+*>          T is COMPLEX*16 array, dimension (LDT,K)
+*>          The k by k triangular factor T of the block reflector.
+*>          If DIRECT = 'F', T is upper triangular; if DIRECT = 'B', T is
+*>          lower triangular. The rest of the array is not used.
+*> \endverbatim
+*>
+*> \param[in] LDT
+*> \verbatim
+*>          LDT is INTEGER
+*>          The leading dimension of the array T. LDT >= K.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  The shape of the matrix V and the storage of the vectors which define
+*>  the H(i) is best illustrated by the following example with n = 5 and
+*>  k = 3. The elements equal to 1 are not stored.
+*>
+*>  DIRECT = 'F' and STOREV = 'C':         DIRECT = 'F' and STOREV = 'R':
+*>
+*>               V = (  1       )                 V = (  1 v1 v1 v1 v1 )
+*>                   ( v1  1    )                     (     1 v2 v2 v2 )
+*>                   ( v1 v2  1 )                     (        1 v3 v3 )
+*>                   ( v1 v2 v3 )
+*>                   ( v1 v2 v3 )
+*>
+*>  DIRECT = 'B' and STOREV = 'C':         DIRECT = 'B' and STOREV = 'R':
+*>
+*>               V = ( v1 v2 v3 )                 V = ( v1 v1  1       )
+*>                   ( v1 v2 v3 )                     ( v2 v2 v2  1    )
+*>                   (  1 v2 v3 )                     ( v3 v3 v3 v3  1 )
+*>                   (     1 v3 )
+*>                   (        1 )
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          DIRECT, STOREV
+      INTEGER            K, LDT, LDV, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         T( LDT, * ), TAU( * ), V( LDV, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE, ZERO
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, J, PREVLASTV, LASTV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           ZGEMV, ZLACGV, ZTRMV
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. Executable Statements ..
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+      IF( LSAME( DIRECT, 'F' ) ) THEN
+         PREVLASTV = N
+         DO I = 1, K
+            PREVLASTV = MAX( PREVLASTV, I )
+            IF( TAU( I ).EQ.ZERO ) THEN
+*
+*              H(i)  =  I
+*
+               DO J = 1, I
+                  T( J, I ) = ZERO
+               END DO
+            ELSE
+*
+*              general case
+*
+               IF( LSAME( STOREV, 'C' ) ) THEN
+*                 Skip any trailing zeros.
+                  DO LASTV = N, I+1, -1
+                     IF( V( LASTV, I ).NE.ZERO ) EXIT
+                  END DO
+                  DO J = 1, I-1
+                     T( J, I ) = -TAU( I ) * CONJG( V( I , J ) )
+                  END DO                     
+                  J = MIN( LASTV, PREVLASTV )
+*
+*                 T(1:i-1,i) := - tau(i) * V(i:j,1:i-1)**H * V(i:j,i)
+*
+                  CALL ZGEMV( 'Conjugate transpose', J-I, I-1,
+     $                        -TAU( I ), V( I+1, 1 ), LDV, 
+     $                        V( I+1, I ), 1, ONE, T( 1, I ), 1 )
+               ELSE
+*                 Skip any trailing zeros.
+                  DO LASTV = N, I+1, -1
+                     IF( V( I, LASTV ).NE.ZERO ) EXIT
+                  END DO
+                  DO J = 1, I-1
+                     T( J, I ) = -TAU( I ) * V( J , I )
+                  END DO                     
+                  J = MIN( LASTV, PREVLASTV )
+*
+*                 T(1:i-1,i) := - tau(i) * V(1:i-1,i:j) * V(i,i:j)**H
+*
+                  CALL ZGEMM( 'N', 'C', I-1, 1, J-I, -TAU( I ),
+     $                        V( 1, I+1 ), LDV, V( I, I+1 ), LDV,
+     $                        ONE, T( 1, I ), LDT )                  
+               END IF
+*
+*              T(1:i-1,i) := T(1:i-1,1:i-1) * T(1:i-1,i)
+*
+               CALL ZTRMV( 'Upper', 'No transpose', 'Non-unit', I-1, T,
+     $                     LDT, T( 1, I ), 1 )
+               T( I, I ) = TAU( I )
+               IF( I.GT.1 ) THEN
+                  PREVLASTV = MAX( PREVLASTV, LASTV )
+               ELSE
+                  PREVLASTV = LASTV
+               END IF
+             END IF
+         END DO
+      ELSE
+         PREVLASTV = 1
+         DO I = K, 1, -1
+            IF( TAU( I ).EQ.ZERO ) THEN
+*
+*              H(i)  =  I
+*
+               DO J = I, K
+                  T( J, I ) = ZERO
+               END DO
+            ELSE
+*
+*              general case
+*
+               IF( I.LT.K ) THEN
+                  IF( LSAME( STOREV, 'C' ) ) THEN
+*                    Skip any leading zeros.
+                     DO LASTV = 1, I-1
+                        IF( V( LASTV, I ).NE.ZERO ) EXIT
+                     END DO
+                     DO J = I+1, K
+                        T( J, I ) = -TAU( I ) * CONJG( V( N-K+I , J ) )
+                     END DO                        
+                     J = MAX( LASTV, PREVLASTV )
+*
+*                    T(i+1:k,i) = -tau(i) * V(j:n-k+i,i+1:k)**H * V(j:n-k+i,i)
+*
+                     CALL ZGEMV( 'Conjugate transpose', N-K+I-J, K-I,
+     $                           -TAU( I ), V( J, I+1 ), LDV, V( J, I ),
+     $                           1, ONE, T( I+1, I ), 1 )
+                  ELSE
+*                    Skip any leading zeros.
+                     DO LASTV = 1, I-1
+                        IF( V( I, LASTV ).NE.ZERO ) EXIT
+                     END DO
+                     DO J = I+1, K
+                        T( J, I ) = -TAU( I ) * V( J, N-K+I )
+                     END DO                                           
+                     J = MAX( LASTV, PREVLASTV )
+*
+*                    T(i+1:k,i) = -tau(i) * V(i+1:k,j:n-k+i) * V(i,j:n-k+i)**H
+*
+                     CALL ZGEMM( 'N', 'C', K-I, 1, N-K+I-J, -TAU( I ),
+     $                           V( I+1, J ), LDV, V( I, J ), LDV,
+     $                           ONE, T( I+1, I ), LDT )                     
+                  END IF
+*
+*                 T(i+1:k,i) := T(i+1:k,i+1:k) * T(i+1:k,i)
+*
+                  CALL ZTRMV( 'Lower', 'No transpose', 'Non-unit', K-I,
+     $                        T( I+1, I+1 ), LDT, T( I+1, I ), 1 )
+                  IF( I.GT.1 ) THEN
+                     PREVLASTV = MIN( PREVLASTV, LASTV )
+                  ELSE
+                     PREVLASTV = LASTV
+                  END IF
+               END IF
+               T( I, I ) = TAU( I )
+            END IF
+         END DO
+      END IF
+      RETURN
+*
+*     End of ZLARFT
+*
+      END
diff --git a/lib/linalg/zlascl.f b/lib/linalg/zlascl.f
new file mode 100644
index 0000000000..51a4f0f614
--- /dev/null
+++ b/lib/linalg/zlascl.f
@@ -0,0 +1,364 @@
+*> \brief \b ZLASCL multiplies a general rectangular matrix by a real scalar defined as cto/cfrom.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLASCL + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          TYPE
+*       INTEGER            INFO, KL, KU, LDA, M, N
+*       DOUBLE PRECISION   CFROM, CTO
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLASCL multiplies the M by N complex matrix A by the real scalar
+*> CTO/CFROM.  This is done without over/underflow as long as the final
+*> result CTO*A(I,J)/CFROM does not over/underflow. TYPE specifies that
+*> A may be full, upper triangular, lower triangular, upper Hessenberg,
+*> or banded.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] TYPE
+*> \verbatim
+*>          TYPE is CHARACTER*1
+*>          TYPE indices the storage type of the input matrix.
+*>          = 'G':  A is a full matrix.
+*>          = 'L':  A is a lower triangular matrix.
+*>          = 'U':  A is an upper triangular matrix.
+*>          = 'H':  A is an upper Hessenberg matrix.
+*>          = 'B':  A is a symmetric band matrix with lower bandwidth KL
+*>                  and upper bandwidth KU and with the only the lower
+*>                  half stored.
+*>          = 'Q':  A is a symmetric band matrix with lower bandwidth KL
+*>                  and upper bandwidth KU and with the only the upper
+*>                  half stored.
+*>          = 'Z':  A is a band matrix with lower bandwidth KL and upper
+*>                  bandwidth KU. See ZGBTRF for storage details.
+*> \endverbatim
+*>
+*> \param[in] KL
+*> \verbatim
+*>          KL is INTEGER
+*>          The lower bandwidth of A.  Referenced only if TYPE = 'B',
+*>          'Q' or 'Z'.
+*> \endverbatim
+*>
+*> \param[in] KU
+*> \verbatim
+*>          KU is INTEGER
+*>          The upper bandwidth of A.  Referenced only if TYPE = 'B',
+*>          'Q' or 'Z'.
+*> \endverbatim
+*>
+*> \param[in] CFROM
+*> \verbatim
+*>          CFROM is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] CTO
+*> \verbatim
+*>          CTO is DOUBLE PRECISION
+*>
+*>          The matrix A is multiplied by CTO/CFROM. A(I,J) is computed
+*>          without over/underflow if the final result CTO*A(I,J)/CFROM
+*>          can be represented without over/underflow.  CFROM must be
+*>          nonzero.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix A.  M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          The matrix to be multiplied by CTO/CFROM.  See TYPE for the
+*>          storage type.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          0  - successful exit
+*>          <0 - if INFO = -i, the i-th argument had an illegal value.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          TYPE
+      INTEGER            INFO, KL, KU, LDA, M, N
+      DOUBLE PRECISION   CFROM, CTO
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            DONE
+      INTEGER            I, ITYPE, J, K1, K2, K3, K4
+      DOUBLE PRECISION   BIGNUM, CFROM1, CFROMC, CTO1, CTOC, MUL, SMLNUM
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME, DISNAN
+      DOUBLE PRECISION   DLAMCH
+      EXTERNAL           LSAME, DLAMCH, DISNAN
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, MAX, MIN
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+*
+      IF( LSAME( TYPE, 'G' ) ) THEN
+         ITYPE = 0
+      ELSE IF( LSAME( TYPE, 'L' ) ) THEN
+         ITYPE = 1
+      ELSE IF( LSAME( TYPE, 'U' ) ) THEN
+         ITYPE = 2
+      ELSE IF( LSAME( TYPE, 'H' ) ) THEN
+         ITYPE = 3
+      ELSE IF( LSAME( TYPE, 'B' ) ) THEN
+         ITYPE = 4
+      ELSE IF( LSAME( TYPE, 'Q' ) ) THEN
+         ITYPE = 5
+      ELSE IF( LSAME( TYPE, 'Z' ) ) THEN
+         ITYPE = 6
+      ELSE
+         ITYPE = -1
+      END IF
+*
+      IF( ITYPE.EQ.-1 ) THEN
+         INFO = -1
+      ELSE IF( CFROM.EQ.ZERO .OR. DISNAN(CFROM) ) THEN
+         INFO = -4
+      ELSE IF( DISNAN(CTO) ) THEN
+         INFO = -5
+      ELSE IF( M.LT.0 ) THEN
+         INFO = -6
+      ELSE IF( N.LT.0 .OR. ( ITYPE.EQ.4 .AND. N.NE.M ) .OR.
+     $         ( ITYPE.EQ.5 .AND. N.NE.M ) ) THEN
+         INFO = -7
+      ELSE IF( ITYPE.LE.3 .AND. LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -9
+      ELSE IF( ITYPE.GE.4 ) THEN
+         IF( KL.LT.0 .OR. KL.GT.MAX( M-1, 0 ) ) THEN
+            INFO = -2
+         ELSE IF( KU.LT.0 .OR. KU.GT.MAX( N-1, 0 ) .OR.
+     $            ( ( ITYPE.EQ.4 .OR. ITYPE.EQ.5 ) .AND. KL.NE.KU ) )
+     $             THEN
+            INFO = -3
+         ELSE IF( ( ITYPE.EQ.4 .AND. LDA.LT.KL+1 ) .OR.
+     $            ( ITYPE.EQ.5 .AND. LDA.LT.KU+1 ) .OR.
+     $            ( ITYPE.EQ.6 .AND. LDA.LT.2*KL+KU+1 ) ) THEN
+            INFO = -9
+         END IF
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZLASCL', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 .OR. M.EQ.0 )
+     $   RETURN
+*
+*     Get machine parameters
+*
+      SMLNUM = DLAMCH( 'S' )
+      BIGNUM = ONE / SMLNUM
+*
+      CFROMC = CFROM
+      CTOC = CTO
+*
+   10 CONTINUE
+      CFROM1 = CFROMC*SMLNUM
+      IF( CFROM1.EQ.CFROMC ) THEN
+!        CFROMC is an inf.  Multiply by a correctly signed zero for
+!        finite CTOC, or a NaN if CTOC is infinite.
+         MUL = CTOC / CFROMC
+         DONE = .TRUE.
+         CTO1 = CTOC
+      ELSE
+         CTO1 = CTOC / BIGNUM
+         IF( CTO1.EQ.CTOC ) THEN
+!           CTOC is either 0 or an inf.  In both cases, CTOC itself
+!           serves as the correct multiplication factor.
+            MUL = CTOC
+            DONE = .TRUE.
+            CFROMC = ONE
+         ELSE IF( ABS( CFROM1 ).GT.ABS( CTOC ) .AND. CTOC.NE.ZERO ) THEN
+            MUL = SMLNUM
+            DONE = .FALSE.
+            CFROMC = CFROM1
+         ELSE IF( ABS( CTO1 ).GT.ABS( CFROMC ) ) THEN
+            MUL = BIGNUM
+            DONE = .FALSE.
+            CTOC = CTO1
+         ELSE
+            MUL = CTOC / CFROMC
+            DONE = .TRUE.
+         END IF
+      END IF
+*
+      IF( ITYPE.EQ.0 ) THEN
+*
+*        Full matrix
+*
+         DO 30 J = 1, N
+            DO 20 I = 1, M
+               A( I, J ) = A( I, J )*MUL
+   20       CONTINUE
+   30    CONTINUE
+*
+      ELSE IF( ITYPE.EQ.1 ) THEN
+*
+*        Lower triangular matrix
+*
+         DO 50 J = 1, N
+            DO 40 I = J, M
+               A( I, J ) = A( I, J )*MUL
+   40       CONTINUE
+   50    CONTINUE
+*
+      ELSE IF( ITYPE.EQ.2 ) THEN
+*
+*        Upper triangular matrix
+*
+         DO 70 J = 1, N
+            DO 60 I = 1, MIN( J, M )
+               A( I, J ) = A( I, J )*MUL
+   60       CONTINUE
+   70    CONTINUE
+*
+      ELSE IF( ITYPE.EQ.3 ) THEN
+*
+*        Upper Hessenberg matrix
+*
+         DO 90 J = 1, N
+            DO 80 I = 1, MIN( J+1, M )
+               A( I, J ) = A( I, J )*MUL
+   80       CONTINUE
+   90    CONTINUE
+*
+      ELSE IF( ITYPE.EQ.4 ) THEN
+*
+*        Lower half of a symmetric band matrix
+*
+         K3 = KL + 1
+         K4 = N + 1
+         DO 110 J = 1, N
+            DO 100 I = 1, MIN( K3, K4-J )
+               A( I, J ) = A( I, J )*MUL
+  100       CONTINUE
+  110    CONTINUE
+*
+      ELSE IF( ITYPE.EQ.5 ) THEN
+*
+*        Upper half of a symmetric band matrix
+*
+         K1 = KU + 2
+         K3 = KU + 1
+         DO 130 J = 1, N
+            DO 120 I = MAX( K1-J, 1 ), K3
+               A( I, J ) = A( I, J )*MUL
+  120       CONTINUE
+  130    CONTINUE
+*
+      ELSE IF( ITYPE.EQ.6 ) THEN
+*
+*        Band matrix
+*
+         K1 = KL + KU + 2
+         K2 = KL + 1
+         K3 = 2*KL + KU + 1
+         K4 = KL + KU + 1 + M
+         DO 150 J = 1, N
+            DO 140 I = MAX( K1-J, K2 ), MIN( K3, K4-J )
+               A( I, J ) = A( I, J )*MUL
+  140       CONTINUE
+  150    CONTINUE
+*
+      END IF
+*
+      IF( .NOT.DONE )
+     $   GO TO 10
+*
+      RETURN
+*
+*     End of ZLASCL
+*
+      END
diff --git a/lib/linalg/zlaset.f b/lib/linalg/zlaset.f
new file mode 100644
index 0000000000..11f82361b7
--- /dev/null
+++ b/lib/linalg/zlaset.f
@@ -0,0 +1,184 @@
+*> \brief \b ZLASET initializes the off-diagonal elements and the diagonal elements of a matrix to given values.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLASET + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            LDA, M, N
+*       COMPLEX*16         ALPHA, BETA
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLASET initializes a 2-D array A to BETA on the diagonal and
+*> ALPHA on the offdiagonals.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies the part of the matrix A to be set.
+*>          = 'U':      Upper triangular part is set. The lower triangle
+*>                      is unchanged.
+*>          = 'L':      Lower triangular part is set. The upper triangle
+*>                      is unchanged.
+*>          Otherwise:  All of the matrix A is set.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          On entry, M specifies the number of rows of A.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          On entry, N specifies the number of columns of A.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>          All the offdiagonal array elements are set to ALPHA.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*>          BETA is COMPLEX*16
+*>          All the diagonal array elements are set to BETA.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the m by n matrix A.
+*>          On exit, A(i,j) = ALPHA, 1 <= i <= m, 1 <= j <= n, i.ne.j;
+*>                   A(i,i) = BETA , 1 <= i <= min(m,n)
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,M).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            LDA, M, N
+      COMPLEX*16         ALPHA, BETA
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER            I, J
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MIN
+*     ..
+*     .. Executable Statements ..
+*
+      IF( LSAME( UPLO, 'U' ) ) THEN
+*
+*        Set the diagonal to BETA and the strictly upper triangular
+*        part of the array to ALPHA.
+*
+         DO 20 J = 2, N
+            DO 10 I = 1, MIN( J-1, M )
+               A( I, J ) = ALPHA
+   10       CONTINUE
+   20    CONTINUE
+         DO 30 I = 1, MIN( N, M )
+            A( I, I ) = BETA
+   30    CONTINUE
+*
+      ELSE IF( LSAME( UPLO, 'L' ) ) THEN
+*
+*        Set the diagonal to BETA and the strictly lower triangular
+*        part of the array to ALPHA.
+*
+         DO 50 J = 1, MIN( M, N )
+            DO 40 I = J + 1, M
+               A( I, J ) = ALPHA
+   40       CONTINUE
+   50    CONTINUE
+         DO 60 I = 1, MIN( N, M )
+            A( I, I ) = BETA
+   60    CONTINUE
+*
+      ELSE
+*
+*        Set the array to BETA on the diagonal and ALPHA on the
+*        offdiagonal.
+*
+         DO 80 J = 1, N
+            DO 70 I = 1, M
+               A( I, J ) = ALPHA
+   70       CONTINUE
+   80    CONTINUE
+         DO 90 I = 1, MIN( M, N )
+            A( I, I ) = BETA
+   90    CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of ZLASET
+*
+      END
diff --git a/lib/linalg/zlasr.f b/lib/linalg/zlasr.f
new file mode 100644
index 0000000000..5243d8304a
--- /dev/null
+++ b/lib/linalg/zlasr.f
@@ -0,0 +1,439 @@
+*> \brief \b ZLASR applies a sequence of plane rotations to a general rectangular matrix.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLASR + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          DIRECT, PIVOT, SIDE
+*       INTEGER            LDA, M, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   C( * ), S( * )
+*       COMPLEX*16         A( LDA, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLASR applies a sequence of real plane rotations to a complex matrix
+*> A, from either the left or the right.
+*>
+*> When SIDE = 'L', the transformation takes the form
+*>
+*>    A := P*A
+*>
+*> and when SIDE = 'R', the transformation takes the form
+*>
+*>    A := A*P**T
+*>
+*> where P is an orthogonal matrix consisting of a sequence of z plane
+*> rotations, with z = M when SIDE = 'L' and z = N when SIDE = 'R',
+*> and P**T is the transpose of P.
+*> 
+*> When DIRECT = 'F' (Forward sequence), then
+*> 
+*>    P = P(z-1) * ... * P(2) * P(1)
+*> 
+*> and when DIRECT = 'B' (Backward sequence), then
+*> 
+*>    P = P(1) * P(2) * ... * P(z-1)
+*> 
+*> where P(k) is a plane rotation matrix defined by the 2-by-2 rotation
+*> 
+*>    R(k) = (  c(k)  s(k) )
+*>         = ( -s(k)  c(k) ).
+*> 
+*> When PIVOT = 'V' (Variable pivot), the rotation is performed
+*> for the plane (k,k+1), i.e., P(k) has the form
+*> 
+*>    P(k) = (  1                                            )
+*>           (       ...                                     )
+*>           (              1                                )
+*>           (                   c(k)  s(k)                  )
+*>           (                  -s(k)  c(k)                  )
+*>           (                                1              )
+*>           (                                     ...       )
+*>           (                                            1  )
+*> 
+*> where R(k) appears as a rank-2 modification to the identity matrix in
+*> rows and columns k and k+1.
+*> 
+*> When PIVOT = 'T' (Top pivot), the rotation is performed for the
+*> plane (1,k+1), so P(k) has the form
+*> 
+*>    P(k) = (  c(k)                    s(k)                 )
+*>           (         1                                     )
+*>           (              ...                              )
+*>           (                     1                         )
+*>           ( -s(k)                    c(k)                 )
+*>           (                                 1             )
+*>           (                                      ...      )
+*>           (                                             1 )
+*> 
+*> where R(k) appears in rows and columns 1 and k+1.
+*> 
+*> Similarly, when PIVOT = 'B' (Bottom pivot), the rotation is
+*> performed for the plane (k,z), giving P(k) the form
+*> 
+*>    P(k) = ( 1                                             )
+*>           (      ...                                      )
+*>           (             1                                 )
+*>           (                  c(k)                    s(k) )
+*>           (                         1                     )
+*>           (                              ...              )
+*>           (                                     1         )
+*>           (                 -s(k)                    c(k) )
+*> 
+*> where R(k) appears in rows and columns k and z.  The rotations are
+*> performed without ever forming P(k) explicitly.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          Specifies whether the plane rotation matrix P is applied to
+*>          A on the left or the right.
+*>          = 'L':  Left, compute A := P*A
+*>          = 'R':  Right, compute A:= A*P**T
+*> \endverbatim
+*>
+*> \param[in] PIVOT
+*> \verbatim
+*>          PIVOT is CHARACTER*1
+*>          Specifies the plane for which P(k) is a plane rotation
+*>          matrix.
+*>          = 'V':  Variable pivot, the plane (k,k+1)
+*>          = 'T':  Top pivot, the plane (1,k+1)
+*>          = 'B':  Bottom pivot, the plane (k,z)
+*> \endverbatim
+*>
+*> \param[in] DIRECT
+*> \verbatim
+*>          DIRECT is CHARACTER*1
+*>          Specifies whether P is a forward or backward sequence of
+*>          plane rotations.
+*>          = 'F':  Forward, P = P(z-1)*...*P(2)*P(1)
+*>          = 'B':  Backward, P = P(1)*P(2)*...*P(z-1)
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix A.  If m <= 1, an immediate
+*>          return is effected.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix A.  If n <= 1, an
+*>          immediate return is effected.
+*> \endverbatim
+*>
+*> \param[in] C
+*> \verbatim
+*>          C is DOUBLE PRECISION array, dimension
+*>                  (M-1) if SIDE = 'L'
+*>                  (N-1) if SIDE = 'R'
+*>          The cosines c(k) of the plane rotations.
+*> \endverbatim
+*>
+*> \param[in] S
+*> \verbatim
+*>          S is DOUBLE PRECISION array, dimension
+*>                  (M-1) if SIDE = 'L'
+*>                  (N-1) if SIDE = 'R'
+*>          The sines s(k) of the plane rotations.  The 2-by-2 plane
+*>          rotation part of the matrix P(k), R(k), has the form
+*>          R(k) = (  c(k)  s(k) )
+*>                 ( -s(k)  c(k) ).
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          The M-by-N matrix A.  On exit, A is overwritten by P*A if
+*>          SIDE = 'R' or by A*P**T if SIDE = 'L'.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,M).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          DIRECT, PIVOT, SIDE
+      INTEGER            LDA, M, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   C( * ), S( * )
+      COMPLEX*16         A( LDA, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE, ZERO
+      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, INFO, J
+      DOUBLE PRECISION   CTEMP, STEMP
+      COMPLEX*16         TEMP
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters
+*
+      INFO = 0
+      IF( .NOT.( LSAME( SIDE, 'L' ) .OR. LSAME( SIDE, 'R' ) ) ) THEN
+         INFO = 1
+      ELSE IF( .NOT.( LSAME( PIVOT, 'V' ) .OR. LSAME( PIVOT,
+     $         'T' ) .OR. LSAME( PIVOT, 'B' ) ) ) THEN
+         INFO = 2
+      ELSE IF( .NOT.( LSAME( DIRECT, 'F' ) .OR. LSAME( DIRECT, 'B' ) ) )
+     $          THEN
+         INFO = 3
+      ELSE IF( M.LT.0 ) THEN
+         INFO = 4
+      ELSE IF( N.LT.0 ) THEN
+         INFO = 5
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = 9
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZLASR ', INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) )
+     $   RETURN
+      IF( LSAME( SIDE, 'L' ) ) THEN
+*
+*        Form  P * A
+*
+         IF( LSAME( PIVOT, 'V' ) ) THEN
+            IF( LSAME( DIRECT, 'F' ) ) THEN
+               DO 20 J = 1, M - 1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 10 I = 1, N
+                        TEMP = A( J+1, I )
+                        A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
+                        A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
+   10                CONTINUE
+                  END IF
+   20          CONTINUE
+            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+               DO 40 J = M - 1, 1, -1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 30 I = 1, N
+                        TEMP = A( J+1, I )
+                        A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
+                        A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
+   30                CONTINUE
+                  END IF
+   40          CONTINUE
+            END IF
+         ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
+            IF( LSAME( DIRECT, 'F' ) ) THEN
+               DO 60 J = 2, M
+                  CTEMP = C( J-1 )
+                  STEMP = S( J-1 )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 50 I = 1, N
+                        TEMP = A( J, I )
+                        A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
+                        A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
+   50                CONTINUE
+                  END IF
+   60          CONTINUE
+            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+               DO 80 J = M, 2, -1
+                  CTEMP = C( J-1 )
+                  STEMP = S( J-1 )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 70 I = 1, N
+                        TEMP = A( J, I )
+                        A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
+                        A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
+   70                CONTINUE
+                  END IF
+   80          CONTINUE
+            END IF
+         ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
+            IF( LSAME( DIRECT, 'F' ) ) THEN
+               DO 100 J = 1, M - 1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 90 I = 1, N
+                        TEMP = A( J, I )
+                        A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
+                        A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
+   90                CONTINUE
+                  END IF
+  100          CONTINUE
+            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+               DO 120 J = M - 1, 1, -1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 110 I = 1, N
+                        TEMP = A( J, I )
+                        A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
+                        A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
+  110                CONTINUE
+                  END IF
+  120          CONTINUE
+            END IF
+         END IF
+      ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+*        Form A * P**T
+*
+         IF( LSAME( PIVOT, 'V' ) ) THEN
+            IF( LSAME( DIRECT, 'F' ) ) THEN
+               DO 140 J = 1, N - 1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 130 I = 1, M
+                        TEMP = A( I, J+1 )
+                        A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
+                        A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
+  130                CONTINUE
+                  END IF
+  140          CONTINUE
+            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+               DO 160 J = N - 1, 1, -1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 150 I = 1, M
+                        TEMP = A( I, J+1 )
+                        A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
+                        A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
+  150                CONTINUE
+                  END IF
+  160          CONTINUE
+            END IF
+         ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
+            IF( LSAME( DIRECT, 'F' ) ) THEN
+               DO 180 J = 2, N
+                  CTEMP = C( J-1 )
+                  STEMP = S( J-1 )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 170 I = 1, M
+                        TEMP = A( I, J )
+                        A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
+                        A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
+  170                CONTINUE
+                  END IF
+  180          CONTINUE
+            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+               DO 200 J = N, 2, -1
+                  CTEMP = C( J-1 )
+                  STEMP = S( J-1 )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 190 I = 1, M
+                        TEMP = A( I, J )
+                        A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
+                        A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
+  190                CONTINUE
+                  END IF
+  200          CONTINUE
+            END IF
+         ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
+            IF( LSAME( DIRECT, 'F' ) ) THEN
+               DO 220 J = 1, N - 1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 210 I = 1, M
+                        TEMP = A( I, J )
+                        A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
+                        A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
+  210                CONTINUE
+                  END IF
+  220          CONTINUE
+            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+               DO 240 J = N - 1, 1, -1
+                  CTEMP = C( J )
+                  STEMP = S( J )
+                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+                     DO 230 I = 1, M
+                        TEMP = A( I, J )
+                        A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
+                        A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
+  230                CONTINUE
+                  END IF
+  240          CONTINUE
+            END IF
+         END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZLASR
+*
+      END
diff --git a/lib/linalg/zlassq.f b/lib/linalg/zlassq.f
new file mode 100644
index 0000000000..5b7e66c30b
--- /dev/null
+++ b/lib/linalg/zlassq.f
@@ -0,0 +1,168 @@
+*> \brief \b ZLASSQ updates a sum of squares represented in scaled form.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLASSQ + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLASSQ( N, X, INCX, SCALE, SUMSQ )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INCX, N
+*       DOUBLE PRECISION   SCALE, SUMSQ
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         X( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLASSQ returns the values scl and ssq such that
+*>
+*>    ( scl**2 )*ssq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq,
+*>
+*> where x( i ) = abs( X( 1 + ( i - 1 )*INCX ) ). The value of sumsq is
+*> assumed to be at least unity and the value of ssq will then satisfy
+*>
+*>    1.0 .le. ssq .le. ( sumsq + 2*n ).
+*>
+*> scale is assumed to be non-negative and scl returns the value
+*>
+*>    scl = max( scale, abs( real( x( i ) ) ), abs( aimag( x( i ) ) ) ),
+*>           i
+*>
+*> scale and sumsq must be supplied in SCALE and SUMSQ respectively.
+*> SCALE and SUMSQ are overwritten by scl and ssq respectively.
+*>
+*> The routine makes only one pass through the vector X.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of elements to be used from the vector X.
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*>          X is COMPLEX*16 array, dimension (N)
+*>          The vector x as described above.
+*>             x( i )  = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>          The increment between successive values of the vector X.
+*>          INCX > 0.
+*> \endverbatim
+*>
+*> \param[in,out] SCALE
+*> \verbatim
+*>          SCALE is DOUBLE PRECISION
+*>          On entry, the value  scale  in the equation above.
+*>          On exit, SCALE is overwritten with the value  scl .
+*> \endverbatim
+*>
+*> \param[in,out] SUMSQ
+*> \verbatim
+*>          SUMSQ is DOUBLE PRECISION
+*>          On entry, the value  sumsq  in the equation above.
+*>          On exit, SUMSQ is overwritten with the value  ssq .
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLASSQ( N, X, INCX, SCALE, SUMSQ )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            INCX, N
+      DOUBLE PRECISION   SCALE, SUMSQ
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         X( * )
+*     ..
+*
+* =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO
+      PARAMETER          ( ZERO = 0.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            IX
+      DOUBLE PRECISION   TEMP1
+*     ..
+*     .. External Functions ..
+      LOGICAL            DISNAN
+      EXTERNAL           DISNAN
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, DBLE, DIMAG
+*     ..
+*     .. Executable Statements ..
+*
+      IF( N.GT.0 ) THEN
+         DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX
+            TEMP1 = ABS( DBLE( X( IX ) ) )
+            IF( TEMP1.GT.ZERO.OR.DISNAN( TEMP1 ) ) THEN
+               IF( SCALE.LT.TEMP1 ) THEN
+                  SUMSQ = 1 + SUMSQ*( SCALE / TEMP1 )**2
+                  SCALE = TEMP1
+               ELSE
+                  SUMSQ = SUMSQ + ( TEMP1 / SCALE )**2
+               END IF
+            END IF
+            TEMP1 = ABS( DIMAG( X( IX ) ) )
+            IF( TEMP1.GT.ZERO.OR.DISNAN( TEMP1 ) ) THEN
+               IF( SCALE.LT.TEMP1 ) THEN
+                  SUMSQ = 1 + SUMSQ*( SCALE / TEMP1 )**2
+                  SCALE = TEMP1
+               ELSE
+                  SUMSQ = SUMSQ + ( TEMP1 / SCALE )**2
+               END IF
+            END IF
+   10    CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of ZLASSQ
+*
+      END
diff --git a/lib/linalg/zlatrd.f b/lib/linalg/zlatrd.f
new file mode 100644
index 0000000000..619d7280c4
--- /dev/null
+++ b/lib/linalg/zlatrd.f
@@ -0,0 +1,358 @@
+*> \brief \b ZLATRD reduces the first nb rows and columns of a symmetric/Hermitian matrix A to real tridiagonal form by an unitary similarity transformation.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZLATRD + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            LDA, LDW, N, NB
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   E( * )
+*       COMPLEX*16         A( LDA, * ), TAU( * ), W( LDW, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLATRD reduces NB rows and columns of a complex Hermitian matrix A to
+*> Hermitian tridiagonal form by a unitary similarity
+*> transformation Q**H * A * Q, and returns the matrices V and W which are
+*> needed to apply the transformation to the unreduced part of A.
+*>
+*> If UPLO = 'U', ZLATRD reduces the last NB rows and columns of a
+*> matrix, of which the upper triangle is supplied;
+*> if UPLO = 'L', ZLATRD reduces the first NB rows and columns of a
+*> matrix, of which the lower triangle is supplied.
+*>
+*> This is an auxiliary routine called by ZHETRD.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the upper or lower triangular part of the
+*>          Hermitian matrix A is stored:
+*>          = 'U': Upper triangular
+*>          = 'L': Lower triangular
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] NB
+*> \verbatim
+*>          NB is INTEGER
+*>          The number of rows and columns to be reduced.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the Hermitian matrix A.  If UPLO = 'U', the leading
+*>          n-by-n upper triangular part of A contains the upper
+*>          triangular part of the matrix A, and the strictly lower
+*>          triangular part of A is not referenced.  If UPLO = 'L', the
+*>          leading n-by-n lower triangular part of A contains the lower
+*>          triangular part of the matrix A, and the strictly upper
+*>          triangular part of A is not referenced.
+*>          On exit:
+*>          if UPLO = 'U', the last NB columns have been reduced to
+*>            tridiagonal form, with the diagonal elements overwriting
+*>            the diagonal elements of A; the elements above the diagonal
+*>            with the array TAU, represent the unitary matrix Q as a
+*>            product of elementary reflectors;
+*>          if UPLO = 'L', the first NB columns have been reduced to
+*>            tridiagonal form, with the diagonal elements overwriting
+*>            the diagonal elements of A; the elements below the diagonal
+*>            with the array TAU, represent the  unitary matrix Q as a
+*>            product of elementary reflectors.
+*>          See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N-1)
+*>          If UPLO = 'U', E(n-nb:n-1) contains the superdiagonal
+*>          elements of the last NB columns of the reduced matrix;
+*>          if UPLO = 'L', E(1:nb) contains the subdiagonal elements of
+*>          the first NB columns of the reduced matrix.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (N-1)
+*>          The scalar factors of the elementary reflectors, stored in
+*>          TAU(n-nb:n-1) if UPLO = 'U', and in TAU(1:nb) if UPLO = 'L'.
+*>          See Further Details.
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is COMPLEX*16 array, dimension (LDW,NB)
+*>          The n-by-nb matrix W required to update the unreduced part
+*>          of A.
+*> \endverbatim
+*>
+*> \param[in] LDW
+*> \verbatim
+*>          LDW is INTEGER
+*>          The leading dimension of the array W. LDW >= max(1,N).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  If UPLO = 'U', the matrix Q is represented as a product of elementary
+*>  reflectors
+*>
+*>     Q = H(n) H(n-1) . . . H(n-nb+1).
+*>
+*>  Each H(i) has the form
+*>
+*>     H(i) = I - tau * v * v**H
+*>
+*>  where tau is a complex scalar, and v is a complex vector with
+*>  v(i:n) = 0 and v(i-1) = 1; v(1:i-1) is stored on exit in A(1:i-1,i),
+*>  and tau in TAU(i-1).
+*>
+*>  If UPLO = 'L', the matrix Q is represented as a product of elementary
+*>  reflectors
+*>
+*>     Q = H(1) H(2) . . . H(nb).
+*>
+*>  Each H(i) has the form
+*>
+*>     H(i) = I - tau * v * v**H
+*>
+*>  where tau is a complex scalar, and v is a complex vector with
+*>  v(1:i) = 0 and v(i+1) = 1; v(i+1:n) is stored on exit in A(i+1:n,i),
+*>  and tau in TAU(i).
+*>
+*>  The elements of the vectors v together form the n-by-nb matrix V
+*>  which is needed, with W, to apply the transformation to the unreduced
+*>  part of the matrix, using a Hermitian rank-2k update of the form:
+*>  A := A - V*W**H - W*V**H.
+*>
+*>  The contents of A on exit are illustrated by the following examples
+*>  with n = 5 and nb = 2:
+*>
+*>  if UPLO = 'U':                       if UPLO = 'L':
+*>
+*>    (  a   a   a   v4  v5 )              (  d                  )
+*>    (      a   a   v4  v5 )              (  1   d              )
+*>    (          a   1   v5 )              (  v1  1   a          )
+*>    (              d   1  )              (  v1  v2  a   a      )
+*>    (                  d  )              (  v1  v2  a   a   a  )
+*>
+*>  where d denotes a diagonal element of the reduced matrix, a denotes
+*>  an element of the original matrix that is unchanged, and vi denotes
+*>  an element of the vector defining H(i).
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
+*
+*  -- LAPACK auxiliary routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            LDA, LDW, N, NB
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   E( * )
+      COMPLEX*16         A( LDA, * ), TAU( * ), W( LDW, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ZERO, ONE, HALF
+      PARAMETER          ( ZERO = ( 0.0D+0, 0.0D+0 ),
+     $                   ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   HALF = ( 0.5D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, IW
+      COMPLEX*16         ALPHA
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           ZAXPY, ZGEMV, ZHEMV, ZLACGV, ZLARFG, ZSCAL
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      COMPLEX*16         ZDOTC
+      EXTERNAL           LSAME, ZDOTC
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DBLE, MIN
+*     ..
+*     .. Executable Statements ..
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 )
+     $   RETURN
+*
+      IF( LSAME( UPLO, 'U' ) ) THEN
+*
+*        Reduce last NB columns of upper triangle
+*
+         DO 10 I = N, N - NB + 1, -1
+            IW = I - N + NB
+            IF( I.LT.N ) THEN
+*
+*              Update A(1:i,i)
+*
+               A( I, I ) = DBLE( A( I, I ) )
+               CALL ZLACGV( N-I, W( I, IW+1 ), LDW )
+               CALL ZGEMV( 'No transpose', I, N-I, -ONE, A( 1, I+1 ),
+     $                     LDA, W( I, IW+1 ), LDW, ONE, A( 1, I ), 1 )
+               CALL ZLACGV( N-I, W( I, IW+1 ), LDW )
+               CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+               CALL ZGEMV( 'No transpose', I, N-I, -ONE, W( 1, IW+1 ),
+     $                     LDW, A( I, I+1 ), LDA, ONE, A( 1, I ), 1 )
+               CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+               A( I, I ) = DBLE( A( I, I ) )
+            END IF
+            IF( I.GT.1 ) THEN
+*
+*              Generate elementary reflector H(i) to annihilate
+*              A(1:i-2,i)
+*
+               ALPHA = A( I-1, I )
+               CALL ZLARFG( I-1, ALPHA, A( 1, I ), 1, TAU( I-1 ) )
+               E( I-1 ) = ALPHA
+               A( I-1, I ) = ONE
+*
+*              Compute W(1:i-1,i)
+*
+               CALL ZHEMV( 'Upper', I-1, ONE, A, LDA, A( 1, I ), 1,
+     $                     ZERO, W( 1, IW ), 1 )
+               IF( I.LT.N ) THEN
+                  CALL ZGEMV( 'Conjugate transpose', I-1, N-I, ONE,
+     $                        W( 1, IW+1 ), LDW, A( 1, I ), 1, ZERO,
+     $                        W( I+1, IW ), 1 )
+                  CALL ZGEMV( 'No transpose', I-1, N-I, -ONE,
+     $                        A( 1, I+1 ), LDA, W( I+1, IW ), 1, ONE,
+     $                        W( 1, IW ), 1 )
+                  CALL ZGEMV( 'Conjugate transpose', I-1, N-I, ONE,
+     $                        A( 1, I+1 ), LDA, A( 1, I ), 1, ZERO,
+     $                        W( I+1, IW ), 1 )
+                  CALL ZGEMV( 'No transpose', I-1, N-I, -ONE,
+     $                        W( 1, IW+1 ), LDW, W( I+1, IW ), 1, ONE,
+     $                        W( 1, IW ), 1 )
+               END IF
+               CALL ZSCAL( I-1, TAU( I-1 ), W( 1, IW ), 1 )
+               ALPHA = -HALF*TAU( I-1 )*ZDOTC( I-1, W( 1, IW ), 1,
+     $                 A( 1, I ), 1 )
+               CALL ZAXPY( I-1, ALPHA, A( 1, I ), 1, W( 1, IW ), 1 )
+            END IF
+*
+   10    CONTINUE
+      ELSE
+*
+*        Reduce first NB columns of lower triangle
+*
+         DO 20 I = 1, NB
+*
+*           Update A(i:n,i)
+*
+            A( I, I ) = DBLE( A( I, I ) )
+            CALL ZLACGV( I-1, W( I, 1 ), LDW )
+            CALL ZGEMV( 'No transpose', N-I+1, I-1, -ONE, A( I, 1 ),
+     $                  LDA, W( I, 1 ), LDW, ONE, A( I, I ), 1 )
+            CALL ZLACGV( I-1, W( I, 1 ), LDW )
+            CALL ZLACGV( I-1, A( I, 1 ), LDA )
+            CALL ZGEMV( 'No transpose', N-I+1, I-1, -ONE, W( I, 1 ),
+     $                  LDW, A( I, 1 ), LDA, ONE, A( I, I ), 1 )
+            CALL ZLACGV( I-1, A( I, 1 ), LDA )
+            A( I, I ) = DBLE( A( I, I ) )
+            IF( I.LT.N ) THEN
+*
+*              Generate elementary reflector H(i) to annihilate
+*              A(i+2:n,i)
+*
+               ALPHA = A( I+1, I )
+               CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1,
+     $                      TAU( I ) )
+               E( I ) = ALPHA
+               A( I+1, I ) = ONE
+*
+*              Compute W(i+1:n,i)
+*
+               CALL ZHEMV( 'Lower', N-I, ONE, A( I+1, I+1 ), LDA,
+     $                     A( I+1, I ), 1, ZERO, W( I+1, I ), 1 )
+               CALL ZGEMV( 'Conjugate transpose', N-I, I-1, ONE,
+     $                     W( I+1, 1 ), LDW, A( I+1, I ), 1, ZERO,
+     $                     W( 1, I ), 1 )
+               CALL ZGEMV( 'No transpose', N-I, I-1, -ONE, A( I+1, 1 ),
+     $                     LDA, W( 1, I ), 1, ONE, W( I+1, I ), 1 )
+               CALL ZGEMV( 'Conjugate transpose', N-I, I-1, ONE,
+     $                     A( I+1, 1 ), LDA, A( I+1, I ), 1, ZERO,
+     $                     W( 1, I ), 1 )
+               CALL ZGEMV( 'No transpose', N-I, I-1, -ONE, W( I+1, 1 ),
+     $                     LDW, W( 1, I ), 1, ONE, W( I+1, I ), 1 )
+               CALL ZSCAL( N-I, TAU( I ), W( I+1, I ), 1 )
+               ALPHA = -HALF*TAU( I )*ZDOTC( N-I, W( I+1, I ), 1,
+     $                 A( I+1, I ), 1 )
+               CALL ZAXPY( N-I, ALPHA, A( I+1, I ), 1, W( I+1, I ), 1 )
+            END IF
+*
+   20    CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of ZLATRD
+*
+      END
diff --git a/lib/linalg/zsteqr.f b/lib/linalg/zsteqr.f
new file mode 100644
index 0000000000..33af78e854
--- /dev/null
+++ b/lib/linalg/zsteqr.f
@@ -0,0 +1,576 @@
+*> \brief \b ZSTEQR
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZSTEQR + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          COMPZ
+*       INTEGER            INFO, LDZ, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   D( * ), E( * ), WORK( * )
+*       COMPLEX*16         Z( LDZ, * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZSTEQR computes all eigenvalues and, optionally, eigenvectors of a
+*> symmetric tridiagonal matrix using the implicit QL or QR method.
+*> The eigenvectors of a full or band complex Hermitian matrix can also
+*> be found if ZHETRD or ZHPTRD or ZHBTRD has been used to reduce this
+*> matrix to tridiagonal form.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] COMPZ
+*> \verbatim
+*>          COMPZ is CHARACTER*1
+*>          = 'N':  Compute eigenvalues only.
+*>          = 'V':  Compute eigenvalues and eigenvectors of the original
+*>                  Hermitian matrix.  On entry, Z must contain the
+*>                  unitary matrix used to reduce the original matrix
+*>                  to tridiagonal form.
+*>          = 'I':  Compute eigenvalues and eigenvectors of the
+*>                  tridiagonal matrix.  Z is initialized to the identity
+*>                  matrix.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>          On entry, the diagonal elements of the tridiagonal matrix.
+*>          On exit, if INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[in,out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N-1)
+*>          On entry, the (n-1) subdiagonal elements of the tridiagonal
+*>          matrix.
+*>          On exit, E has been destroyed.
+*> \endverbatim
+*>
+*> \param[in,out] Z
+*> \verbatim
+*>          Z is COMPLEX*16 array, dimension (LDZ, N)
+*>          On entry, if  COMPZ = 'V', then Z contains the unitary
+*>          matrix used in the reduction to tridiagonal form.
+*>          On exit, if INFO = 0, then if COMPZ = 'V', Z contains the
+*>          orthonormal eigenvectors of the original Hermitian matrix,
+*>          and if COMPZ = 'I', Z contains the orthonormal eigenvectors
+*>          of the symmetric tridiagonal matrix.
+*>          If COMPZ = 'N', then Z is not referenced.
+*> \endverbatim
+*>
+*> \param[in] LDZ
+*> \verbatim
+*>          LDZ is INTEGER
+*>          The leading dimension of the array Z.  LDZ >= 1, and if
+*>          eigenvectors are desired, then  LDZ >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (max(1,2*N-2))
+*>          If COMPZ = 'N', then WORK is not referenced.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*>          > 0:  the algorithm has failed to find all the eigenvalues in
+*>                a total of 30*N iterations; if INFO = i, then i
+*>                elements of E have not converged to zero; on exit, D
+*>                and E contain the elements of a symmetric tridiagonal
+*>                matrix which is unitarily similar to the original
+*>                matrix.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          COMPZ
+      INTEGER            INFO, LDZ, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   D( * ), E( * ), WORK( * )
+      COMPLEX*16         Z( LDZ, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE, TWO, THREE
+      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0, TWO = 2.0D0,
+     $                   THREE = 3.0D0 )
+      COMPLEX*16         CZERO, CONE
+      PARAMETER          ( CZERO = ( 0.0D0, 0.0D0 ),
+     $                   CONE = ( 1.0D0, 0.0D0 ) )
+      INTEGER            MAXIT
+      PARAMETER          ( MAXIT = 30 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, ICOMPZ, II, ISCALE, J, JTOT, K, L, L1, LEND,
+     $                   LENDM1, LENDP1, LENDSV, LM1, LSV, M, MM, MM1,
+     $                   NM1, NMAXIT
+      DOUBLE PRECISION   ANORM, B, C, EPS, EPS2, F, G, P, R, RT1, RT2,
+     $                   S, SAFMAX, SAFMIN, SSFMAX, SSFMIN, TST
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      DOUBLE PRECISION   DLAMCH, DLANST, DLAPY2
+      EXTERNAL           LSAME, DLAMCH, DLANST, DLAPY2
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLAE2, DLAEV2, DLARTG, DLASCL, DLASRT, XERBLA,
+     $                   ZLASET, ZLASR, ZSWAP
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, MAX, SIGN, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+*
+      IF( LSAME( COMPZ, 'N' ) ) THEN
+         ICOMPZ = 0
+      ELSE IF( LSAME( COMPZ, 'V' ) ) THEN
+         ICOMPZ = 1
+      ELSE IF( LSAME( COMPZ, 'I' ) ) THEN
+         ICOMPZ = 2
+      ELSE
+         ICOMPZ = -1
+      END IF
+      IF( ICOMPZ.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( ( LDZ.LT.1 ) .OR. ( ICOMPZ.GT.0 .AND. LDZ.LT.MAX( 1,
+     $         N ) ) ) THEN
+         INFO = -6
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZSTEQR', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+      IF( N.EQ.1 ) THEN
+         IF( ICOMPZ.EQ.2 )
+     $      Z( 1, 1 ) = CONE
+         RETURN
+      END IF
+*
+*     Determine the unit roundoff and over/underflow thresholds.
+*
+      EPS = DLAMCH( 'E' )
+      EPS2 = EPS**2
+      SAFMIN = DLAMCH( 'S' )
+      SAFMAX = ONE / SAFMIN
+      SSFMAX = SQRT( SAFMAX ) / THREE
+      SSFMIN = SQRT( SAFMIN ) / EPS2
+*
+*     Compute the eigenvalues and eigenvectors of the tridiagonal
+*     matrix.
+*
+      IF( ICOMPZ.EQ.2 )
+     $   CALL ZLASET( 'Full', N, N, CZERO, CONE, Z, LDZ )
+*
+      NMAXIT = N*MAXIT
+      JTOT = 0
+*
+*     Determine where the matrix splits and choose QL or QR iteration
+*     for each block, according to whether top or bottom diagonal
+*     element is smaller.
+*
+      L1 = 1
+      NM1 = N - 1
+*
+   10 CONTINUE
+      IF( L1.GT.N )
+     $   GO TO 160
+      IF( L1.GT.1 )
+     $   E( L1-1 ) = ZERO
+      IF( L1.LE.NM1 ) THEN
+         DO 20 M = L1, NM1
+            TST = ABS( E( M ) )
+            IF( TST.EQ.ZERO )
+     $         GO TO 30
+            IF( TST.LE.( SQRT( ABS( D( M ) ) )*SQRT( ABS( D( M+
+     $          1 ) ) ) )*EPS ) THEN
+               E( M ) = ZERO
+               GO TO 30
+            END IF
+   20    CONTINUE
+      END IF
+      M = N
+*
+   30 CONTINUE
+      L = L1
+      LSV = L
+      LEND = M
+      LENDSV = LEND
+      L1 = M + 1
+      IF( LEND.EQ.L )
+     $   GO TO 10
+*
+*     Scale submatrix in rows and columns L to LEND
+*
+      ANORM = DLANST( 'I', LEND-L+1, D( L ), E( L ) )
+      ISCALE = 0
+      IF( ANORM.EQ.ZERO )
+     $   GO TO 10
+      IF( ANORM.GT.SSFMAX ) THEN
+         ISCALE = 1
+         CALL DLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L+1, 1, D( L ), N,
+     $                INFO )
+         CALL DLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L, 1, E( L ), N,
+     $                INFO )
+      ELSE IF( ANORM.LT.SSFMIN ) THEN
+         ISCALE = 2
+         CALL DLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L+1, 1, D( L ), N,
+     $                INFO )
+         CALL DLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L, 1, E( L ), N,
+     $                INFO )
+      END IF
+*
+*     Choose between QL and QR iteration
+*
+      IF( ABS( D( LEND ) ).LT.ABS( D( L ) ) ) THEN
+         LEND = LSV
+         L = LENDSV
+      END IF
+*
+      IF( LEND.GT.L ) THEN
+*
+*        QL Iteration
+*
+*        Look for small subdiagonal element.
+*
+   40    CONTINUE
+         IF( L.NE.LEND ) THEN
+            LENDM1 = LEND - 1
+            DO 50 M = L, LENDM1
+               TST = ABS( E( M ) )**2
+               IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M+1 ) )+
+     $             SAFMIN )GO TO 60
+   50       CONTINUE
+         END IF
+*
+         M = LEND
+*
+   60    CONTINUE
+         IF( M.LT.LEND )
+     $      E( M ) = ZERO
+         P = D( L )
+         IF( M.EQ.L )
+     $      GO TO 80
+*
+*        If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
+*        to compute its eigensystem.
+*
+         IF( M.EQ.L+1 ) THEN
+            IF( ICOMPZ.GT.0 ) THEN
+               CALL DLAEV2( D( L ), E( L ), D( L+1 ), RT1, RT2, C, S )
+               WORK( L ) = C
+               WORK( N-1+L ) = S
+               CALL ZLASR( 'R', 'V', 'B', N, 2, WORK( L ),
+     $                     WORK( N-1+L ), Z( 1, L ), LDZ )
+            ELSE
+               CALL DLAE2( D( L ), E( L ), D( L+1 ), RT1, RT2 )
+            END IF
+            D( L ) = RT1
+            D( L+1 ) = RT2
+            E( L ) = ZERO
+            L = L + 2
+            IF( L.LE.LEND )
+     $         GO TO 40
+            GO TO 140
+         END IF
+*
+         IF( JTOT.EQ.NMAXIT )
+     $      GO TO 140
+         JTOT = JTOT + 1
+*
+*        Form shift.
+*
+         G = ( D( L+1 )-P ) / ( TWO*E( L ) )
+         R = DLAPY2( G, ONE )
+         G = D( M ) - P + ( E( L ) / ( G+SIGN( R, G ) ) )
+*
+         S = ONE
+         C = ONE
+         P = ZERO
+*
+*        Inner loop
+*
+         MM1 = M - 1
+         DO 70 I = MM1, L, -1
+            F = S*E( I )
+            B = C*E( I )
+            CALL DLARTG( G, F, C, S, R )
+            IF( I.NE.M-1 )
+     $         E( I+1 ) = R
+            G = D( I+1 ) - P
+            R = ( D( I )-G )*S + TWO*C*B
+            P = S*R
+            D( I+1 ) = G + P
+            G = C*R - B
+*
+*           If eigenvectors are desired, then save rotations.
+*
+            IF( ICOMPZ.GT.0 ) THEN
+               WORK( I ) = C
+               WORK( N-1+I ) = -S
+            END IF
+*
+   70    CONTINUE
+*
+*        If eigenvectors are desired, then apply saved rotations.
+*
+         IF( ICOMPZ.GT.0 ) THEN
+            MM = M - L + 1
+            CALL ZLASR( 'R', 'V', 'B', N, MM, WORK( L ), WORK( N-1+L ),
+     $                  Z( 1, L ), LDZ )
+         END IF
+*
+         D( L ) = D( L ) - P
+         E( L ) = G
+         GO TO 40
+*
+*        Eigenvalue found.
+*
+   80    CONTINUE
+         D( L ) = P
+*
+         L = L + 1
+         IF( L.LE.LEND )
+     $      GO TO 40
+         GO TO 140
+*
+      ELSE
+*
+*        QR Iteration
+*
+*        Look for small superdiagonal element.
+*
+   90    CONTINUE
+         IF( L.NE.LEND ) THEN
+            LENDP1 = LEND + 1
+            DO 100 M = L, LENDP1, -1
+               TST = ABS( E( M-1 ) )**2
+               IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M-1 ) )+
+     $             SAFMIN )GO TO 110
+  100       CONTINUE
+         END IF
+*
+         M = LEND
+*
+  110    CONTINUE
+         IF( M.GT.LEND )
+     $      E( M-1 ) = ZERO
+         P = D( L )
+         IF( M.EQ.L )
+     $      GO TO 130
+*
+*        If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
+*        to compute its eigensystem.
+*
+         IF( M.EQ.L-1 ) THEN
+            IF( ICOMPZ.GT.0 ) THEN
+               CALL DLAEV2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2, C, S )
+               WORK( M ) = C
+               WORK( N-1+M ) = S
+               CALL ZLASR( 'R', 'V', 'F', N, 2, WORK( M ),
+     $                     WORK( N-1+M ), Z( 1, L-1 ), LDZ )
+            ELSE
+               CALL DLAE2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2 )
+            END IF
+            D( L-1 ) = RT1
+            D( L ) = RT2
+            E( L-1 ) = ZERO
+            L = L - 2
+            IF( L.GE.LEND )
+     $         GO TO 90
+            GO TO 140
+         END IF
+*
+         IF( JTOT.EQ.NMAXIT )
+     $      GO TO 140
+         JTOT = JTOT + 1
+*
+*        Form shift.
+*
+         G = ( D( L-1 )-P ) / ( TWO*E( L-1 ) )
+         R = DLAPY2( G, ONE )
+         G = D( M ) - P + ( E( L-1 ) / ( G+SIGN( R, G ) ) )
+*
+         S = ONE
+         C = ONE
+         P = ZERO
+*
+*        Inner loop
+*
+         LM1 = L - 1
+         DO 120 I = M, LM1
+            F = S*E( I )
+            B = C*E( I )
+            CALL DLARTG( G, F, C, S, R )
+            IF( I.NE.M )
+     $         E( I-1 ) = R
+            G = D( I ) - P
+            R = ( D( I+1 )-G )*S + TWO*C*B
+            P = S*R
+            D( I ) = G + P
+            G = C*R - B
+*
+*           If eigenvectors are desired, then save rotations.
+*
+            IF( ICOMPZ.GT.0 ) THEN
+               WORK( I ) = C
+               WORK( N-1+I ) = S
+            END IF
+*
+  120    CONTINUE
+*
+*        If eigenvectors are desired, then apply saved rotations.
+*
+         IF( ICOMPZ.GT.0 ) THEN
+            MM = L - M + 1
+            CALL ZLASR( 'R', 'V', 'F', N, MM, WORK( M ), WORK( N-1+M ),
+     $                  Z( 1, M ), LDZ )
+         END IF
+*
+         D( L ) = D( L ) - P
+         E( LM1 ) = G
+         GO TO 90
+*
+*        Eigenvalue found.
+*
+  130    CONTINUE
+         D( L ) = P
+*
+         L = L - 1
+         IF( L.GE.LEND )
+     $      GO TO 90
+         GO TO 140
+*
+      END IF
+*
+*     Undo scaling if necessary
+*
+  140 CONTINUE
+      IF( ISCALE.EQ.1 ) THEN
+         CALL DLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV+1, 1,
+     $                D( LSV ), N, INFO )
+         CALL DLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV, 1, E( LSV ),
+     $                N, INFO )
+      ELSE IF( ISCALE.EQ.2 ) THEN
+         CALL DLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV+1, 1,
+     $                D( LSV ), N, INFO )
+         CALL DLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV, 1, E( LSV ),
+     $                N, INFO )
+      END IF
+*
+*     Check for no convergence to an eigenvalue after a total
+*     of N*MAXIT iterations.
+*
+      IF( JTOT.EQ.NMAXIT ) THEN
+         DO 150 I = 1, N - 1
+            IF( E( I ).NE.ZERO )
+     $         INFO = INFO + 1
+  150    CONTINUE
+         RETURN
+      END IF
+      GO TO 10
+*
+*     Order eigenvalues and eigenvectors.
+*
+  160 CONTINUE
+      IF( ICOMPZ.EQ.0 ) THEN
+*
+*        Use Quick Sort
+*
+         CALL DLASRT( 'I', N, D, INFO )
+*
+      ELSE
+*
+*        Use Selection Sort to minimize swaps of eigenvectors
+*
+         DO 180 II = 2, N
+            I = II - 1
+            K = I
+            P = D( I )
+            DO 170 J = II, N
+               IF( D( J ).LT.P ) THEN
+                  K = J
+                  P = D( J )
+               END IF
+  170       CONTINUE
+            IF( K.NE.I ) THEN
+               D( K ) = D( I )
+               D( I ) = P
+               CALL ZSWAP( N, Z( 1, I ), 1, Z( 1, K ), 1 )
+            END IF
+  180    CONTINUE
+      END IF
+      RETURN
+*
+*     End of ZSTEQR
+*
+      END
diff --git a/lib/linalg/zswap.f b/lib/linalg/zswap.f
new file mode 100644
index 0000000000..ca2f347211
--- /dev/null
+++ b/lib/linalg/zswap.f
@@ -0,0 +1,98 @@
+*> \brief \b ZSWAP
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
+* 
+*       .. Scalar Arguments ..
+*       INTEGER INCX,INCY,N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 ZX(*),ZY(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*>    ZSWAP interchanges two vectors.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level1
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>     jack dongarra, 3/11/78.
+*>     modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER INCX,INCY,N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 ZX(*),ZY(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      COMPLEX*16 ZTEMP
+      INTEGER I,IX,IY
+*     ..
+      IF (N.LE.0) RETURN
+      IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+*       code for both increments equal to 1
+         DO I = 1,N
+            ZTEMP = ZX(I)
+            ZX(I) = ZY(I)
+            ZY(I) = ZTEMP
+         END DO
+      ELSE
+*
+*       code for unequal increments or equal increments not equal
+*         to 1
+*
+         IX = 1
+         IY = 1
+         IF (INCX.LT.0) IX = (-N+1)*INCX + 1
+         IF (INCY.LT.0) IY = (-N+1)*INCY + 1
+         DO I = 1,N
+            ZTEMP = ZX(IX)
+            ZX(IX) = ZY(IY)
+            ZY(IY) = ZTEMP
+            IX = IX + INCX
+            IY = IY + INCY
+         END DO
+      END IF
+      RETURN
+      END
diff --git a/lib/linalg/ztrmm.f b/lib/linalg/ztrmm.f
new file mode 100644
index 0000000000..ba7aead68b
--- /dev/null
+++ b/lib/linalg/ztrmm.f
@@ -0,0 +1,452 @@
+*> \brief \b ZTRMM
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
+* 
+*       .. Scalar Arguments ..
+*       COMPLEX*16 ALPHA
+*       INTEGER LDA,LDB,M,N
+*       CHARACTER DIAG,SIDE,TRANSA,UPLO
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),B(LDB,*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZTRMM  performs one of the matrix-matrix operations
+*>
+*>    B := alpha*op( A )*B,   or   B := alpha*B*op( A )
+*>
+*> where  alpha  is a scalar,  B  is an m by n matrix,  A  is a unit, or
+*> non-unit,  upper or lower triangular matrix  and  op( A )  is one  of
+*>
+*>    op( A ) = A   or   op( A ) = A**T   or   op( A ) = A**H.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>           On entry,  SIDE specifies whether  op( A ) multiplies B from
+*>           the left or right as follows:
+*>
+*>              SIDE = 'L' or 'l'   B := alpha*op( A )*B.
+*>
+*>              SIDE = 'R' or 'r'   B := alpha*B*op( A ).
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>           On entry, UPLO specifies whether the matrix A is an upper or
+*>           lower triangular matrix as follows:
+*>
+*>              UPLO = 'U' or 'u'   A is an upper triangular matrix.
+*>
+*>              UPLO = 'L' or 'l'   A is a lower triangular matrix.
+*> \endverbatim
+*>
+*> \param[in] TRANSA
+*> \verbatim
+*>          TRANSA is CHARACTER*1
+*>           On entry, TRANSA specifies the form of op( A ) to be used in
+*>           the matrix multiplication as follows:
+*>
+*>              TRANSA = 'N' or 'n'   op( A ) = A.
+*>
+*>              TRANSA = 'T' or 't'   op( A ) = A**T.
+*>
+*>              TRANSA = 'C' or 'c'   op( A ) = A**H.
+*> \endverbatim
+*>
+*> \param[in] DIAG
+*> \verbatim
+*>          DIAG is CHARACTER*1
+*>           On entry, DIAG specifies whether or not A is unit triangular
+*>           as follows:
+*>
+*>              DIAG = 'U' or 'u'   A is assumed to be unit triangular.
+*>
+*>              DIAG = 'N' or 'n'   A is not assumed to be unit
+*>                                  triangular.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>           On entry, M specifies the number of rows of B. M must be at
+*>           least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the number of columns of B.  N must be
+*>           at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*>          ALPHA is COMPLEX*16
+*>           On entry,  ALPHA specifies the scalar  alpha. When  alpha is
+*>           zero then  A is not referenced and  B need not be set before
+*>           entry.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, k ), where k is m
+*>           when  SIDE = 'L' or 'l'  and is  n  when  SIDE = 'R' or 'r'.
+*>           Before entry  with  UPLO = 'U' or 'u',  the  leading  k by k
+*>           upper triangular part of the array  A must contain the upper
+*>           triangular matrix  and the strictly lower triangular part of
+*>           A is not referenced.
+*>           Before entry  with  UPLO = 'L' or 'l',  the  leading  k by k
+*>           lower triangular part of the array  A must contain the lower
+*>           triangular matrix  and the strictly upper triangular part of
+*>           A is not referenced.
+*>           Note that when  DIAG = 'U' or 'u',  the diagonal elements of
+*>           A  are not referenced either,  but are assumed to be  unity.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program.  When  SIDE = 'L' or 'l'  then
+*>           LDA  must be at least  max( 1, m ),  when  SIDE = 'R' or 'r'
+*>           then LDA must be at least max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*>          B is (input/output) COMPLEX*16 array of DIMENSION ( LDB, n ).
+*>           Before entry,  the leading  m by n part of the array  B must
+*>           contain the matrix  B,  and  on exit  is overwritten  by the
+*>           transformed matrix.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>           On entry, LDB specifies the first dimension of B as declared
+*>           in  the  calling  (sub)  program.   LDB  must  be  at  least
+*>           max( 1, m ).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level3
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 3 Blas routine.
+*>
+*>  -- Written on 8-February-1989.
+*>     Jack Dongarra, Argonne National Laboratory.
+*>     Iain Duff, AERE Harwell.
+*>     Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*>     Sven Hammarling, Numerical Algorithms Group Ltd.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
+*
+*  -- Reference BLAS level3 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      COMPLEX*16 ALPHA
+      INTEGER LDA,LDB,M,N
+      CHARACTER DIAG,SIDE,TRANSA,UPLO
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),B(LDB,*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DCONJG,MAX
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP
+      INTEGER I,INFO,J,K,NROWA
+      LOGICAL LSIDE,NOCONJ,NOUNIT,UPPER
+*     ..
+*     .. Parameters ..
+      COMPLEX*16 ONE
+      PARAMETER (ONE= (1.0D+0,0.0D+0))
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*
+*     Test the input parameters.
+*
+      LSIDE = LSAME(SIDE,'L')
+      IF (LSIDE) THEN
+          NROWA = M
+      ELSE
+          NROWA = N
+      END IF
+      NOCONJ = LSAME(TRANSA,'T')
+      NOUNIT = LSAME(DIAG,'N')
+      UPPER = LSAME(UPLO,'U')
+*
+      INFO = 0
+      IF ((.NOT.LSIDE) .AND. (.NOT.LSAME(SIDE,'R'))) THEN
+          INFO = 1
+      ELSE IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN
+          INFO = 2
+      ELSE IF ((.NOT.LSAME(TRANSA,'N')) .AND.
+     +         (.NOT.LSAME(TRANSA,'T')) .AND.
+     +         (.NOT.LSAME(TRANSA,'C'))) THEN
+          INFO = 3
+      ELSE IF ((.NOT.LSAME(DIAG,'U')) .AND. (.NOT.LSAME(DIAG,'N'))) THEN
+          INFO = 4
+      ELSE IF (M.LT.0) THEN
+          INFO = 5
+      ELSE IF (N.LT.0) THEN
+          INFO = 6
+      ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+          INFO = 9
+      ELSE IF (LDB.LT.MAX(1,M)) THEN
+          INFO = 11
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZTRMM ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF (M.EQ.0 .OR. N.EQ.0) RETURN
+*
+*     And when  alpha.eq.zero.
+*
+      IF (ALPHA.EQ.ZERO) THEN
+          DO 20 J = 1,N
+              DO 10 I = 1,M
+                  B(I,J) = ZERO
+   10         CONTINUE
+   20     CONTINUE
+          RETURN
+      END IF
+*
+*     Start the operations.
+*
+      IF (LSIDE) THEN
+          IF (LSAME(TRANSA,'N')) THEN
+*
+*           Form  B := alpha*A*B.
+*
+              IF (UPPER) THEN
+                  DO 50 J = 1,N
+                      DO 40 K = 1,M
+                          IF (B(K,J).NE.ZERO) THEN
+                              TEMP = ALPHA*B(K,J)
+                              DO 30 I = 1,K - 1
+                                  B(I,J) = B(I,J) + TEMP*A(I,K)
+   30                         CONTINUE
+                              IF (NOUNIT) TEMP = TEMP*A(K,K)
+                              B(K,J) = TEMP
+                          END IF
+   40                 CONTINUE
+   50             CONTINUE
+              ELSE
+                  DO 80 J = 1,N
+                      DO 70 K = M,1,-1
+                          IF (B(K,J).NE.ZERO) THEN
+                              TEMP = ALPHA*B(K,J)
+                              B(K,J) = TEMP
+                              IF (NOUNIT) B(K,J) = B(K,J)*A(K,K)
+                              DO 60 I = K + 1,M
+                                  B(I,J) = B(I,J) + TEMP*A(I,K)
+   60                         CONTINUE
+                          END IF
+   70                 CONTINUE
+   80             CONTINUE
+              END IF
+          ELSE
+*
+*           Form  B := alpha*A**T*B   or   B := alpha*A**H*B.
+*
+              IF (UPPER) THEN
+                  DO 120 J = 1,N
+                      DO 110 I = M,1,-1
+                          TEMP = B(I,J)
+                          IF (NOCONJ) THEN
+                              IF (NOUNIT) TEMP = TEMP*A(I,I)
+                              DO 90 K = 1,I - 1
+                                  TEMP = TEMP + A(K,I)*B(K,J)
+   90                         CONTINUE
+                          ELSE
+                              IF (NOUNIT) TEMP = TEMP*DCONJG(A(I,I))
+                              DO 100 K = 1,I - 1
+                                  TEMP = TEMP + DCONJG(A(K,I))*B(K,J)
+  100                         CONTINUE
+                          END IF
+                          B(I,J) = ALPHA*TEMP
+  110                 CONTINUE
+  120             CONTINUE
+              ELSE
+                  DO 160 J = 1,N
+                      DO 150 I = 1,M
+                          TEMP = B(I,J)
+                          IF (NOCONJ) THEN
+                              IF (NOUNIT) TEMP = TEMP*A(I,I)
+                              DO 130 K = I + 1,M
+                                  TEMP = TEMP + A(K,I)*B(K,J)
+  130                         CONTINUE
+                          ELSE
+                              IF (NOUNIT) TEMP = TEMP*DCONJG(A(I,I))
+                              DO 140 K = I + 1,M
+                                  TEMP = TEMP + DCONJG(A(K,I))*B(K,J)
+  140                         CONTINUE
+                          END IF
+                          B(I,J) = ALPHA*TEMP
+  150                 CONTINUE
+  160             CONTINUE
+              END IF
+          END IF
+      ELSE
+          IF (LSAME(TRANSA,'N')) THEN
+*
+*           Form  B := alpha*B*A.
+*
+              IF (UPPER) THEN
+                  DO 200 J = N,1,-1
+                      TEMP = ALPHA
+                      IF (NOUNIT) TEMP = TEMP*A(J,J)
+                      DO 170 I = 1,M
+                          B(I,J) = TEMP*B(I,J)
+  170                 CONTINUE
+                      DO 190 K = 1,J - 1
+                          IF (A(K,J).NE.ZERO) THEN
+                              TEMP = ALPHA*A(K,J)
+                              DO 180 I = 1,M
+                                  B(I,J) = B(I,J) + TEMP*B(I,K)
+  180                         CONTINUE
+                          END IF
+  190                 CONTINUE
+  200             CONTINUE
+              ELSE
+                  DO 240 J = 1,N
+                      TEMP = ALPHA
+                      IF (NOUNIT) TEMP = TEMP*A(J,J)
+                      DO 210 I = 1,M
+                          B(I,J) = TEMP*B(I,J)
+  210                 CONTINUE
+                      DO 230 K = J + 1,N
+                          IF (A(K,J).NE.ZERO) THEN
+                              TEMP = ALPHA*A(K,J)
+                              DO 220 I = 1,M
+                                  B(I,J) = B(I,J) + TEMP*B(I,K)
+  220                         CONTINUE
+                          END IF
+  230                 CONTINUE
+  240             CONTINUE
+              END IF
+          ELSE
+*
+*           Form  B := alpha*B*A**T   or   B := alpha*B*A**H.
+*
+              IF (UPPER) THEN
+                  DO 280 K = 1,N
+                      DO 260 J = 1,K - 1
+                          IF (A(J,K).NE.ZERO) THEN
+                              IF (NOCONJ) THEN
+                                  TEMP = ALPHA*A(J,K)
+                              ELSE
+                                  TEMP = ALPHA*DCONJG(A(J,K))
+                              END IF
+                              DO 250 I = 1,M
+                                  B(I,J) = B(I,J) + TEMP*B(I,K)
+  250                         CONTINUE
+                          END IF
+  260                 CONTINUE
+                      TEMP = ALPHA
+                      IF (NOUNIT) THEN
+                          IF (NOCONJ) THEN
+                              TEMP = TEMP*A(K,K)
+                          ELSE
+                              TEMP = TEMP*DCONJG(A(K,K))
+                          END IF
+                      END IF
+                      IF (TEMP.NE.ONE) THEN
+                          DO 270 I = 1,M
+                              B(I,K) = TEMP*B(I,K)
+  270                     CONTINUE
+                      END IF
+  280             CONTINUE
+              ELSE
+                  DO 320 K = N,1,-1
+                      DO 300 J = K + 1,N
+                          IF (A(J,K).NE.ZERO) THEN
+                              IF (NOCONJ) THEN
+                                  TEMP = ALPHA*A(J,K)
+                              ELSE
+                                  TEMP = ALPHA*DCONJG(A(J,K))
+                              END IF
+                              DO 290 I = 1,M
+                                  B(I,J) = B(I,J) + TEMP*B(I,K)
+  290                         CONTINUE
+                          END IF
+  300                 CONTINUE
+                      TEMP = ALPHA
+                      IF (NOUNIT) THEN
+                          IF (NOCONJ) THEN
+                              TEMP = TEMP*A(K,K)
+                          ELSE
+                              TEMP = TEMP*DCONJG(A(K,K))
+                          END IF
+                      END IF
+                      IF (TEMP.NE.ONE) THEN
+                          DO 310 I = 1,M
+                              B(I,K) = TEMP*B(I,K)
+  310                     CONTINUE
+                      END IF
+  320             CONTINUE
+              END IF
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZTRMM .
+*
+      END
diff --git a/lib/linalg/ztrmv.f b/lib/linalg/ztrmv.f
new file mode 100644
index 0000000000..8d7974a059
--- /dev/null
+++ b/lib/linalg/ztrmv.f
@@ -0,0 +1,373 @@
+*> \brief \b ZTRMV
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
+* 
+*       .. Scalar Arguments ..
+*       INTEGER INCX,LDA,N
+*       CHARACTER DIAG,TRANS,UPLO
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16 A(LDA,*),X(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZTRMV  performs one of the matrix-vector operations
+*>
+*>    x := A*x,   or   x := A**T*x,   or   x := A**H*x,
+*>
+*> where x is an n element vector and  A is an n by n unit, or non-unit,
+*> upper or lower triangular matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>           On entry, UPLO specifies whether the matrix is an upper or
+*>           lower triangular matrix as follows:
+*>
+*>              UPLO = 'U' or 'u'   A is an upper triangular matrix.
+*>
+*>              UPLO = 'L' or 'l'   A is a lower triangular matrix.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>           On entry, TRANS specifies the operation to be performed as
+*>           follows:
+*>
+*>              TRANS = 'N' or 'n'   x := A*x.
+*>
+*>              TRANS = 'T' or 't'   x := A**T*x.
+*>
+*>              TRANS = 'C' or 'c'   x := A**H*x.
+*> \endverbatim
+*>
+*> \param[in] DIAG
+*> \verbatim
+*>          DIAG is CHARACTER*1
+*>           On entry, DIAG specifies whether or not A is unit
+*>           triangular as follows:
+*>
+*>              DIAG = 'U' or 'u'   A is assumed to be unit triangular.
+*>
+*>              DIAG = 'N' or 'n'   A is not assumed to be unit
+*>                                  triangular.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the order of the matrix A.
+*>           N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*>           Before entry with  UPLO = 'U' or 'u', the leading n by n
+*>           upper triangular part of the array A must contain the upper
+*>           triangular matrix and the strictly lower triangular part of
+*>           A is not referenced.
+*>           Before entry with UPLO = 'L' or 'l', the leading n by n
+*>           lower triangular part of the array A must contain the lower
+*>           triangular matrix and the strictly upper triangular part of
+*>           A is not referenced.
+*>           Note that when  DIAG = 'U' or 'u', the diagonal elements of
+*>           A are not referenced either, but are assumed to be unity.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>           On entry, LDA specifies the first dimension of A as declared
+*>           in the calling (sub) program. LDA must be at least
+*>           max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*>          X is (input/output) COMPLEX*16 array of dimension at least
+*>           ( 1 + ( n - 1 )*abs( INCX ) ).
+*>           Before entry, the incremented array X must contain the n
+*>           element vector x. On exit, X is overwritten with the
+*>           tranformed vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>           On entry, INCX specifies the increment for the elements of
+*>           X. INCX must not be zero.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  Level 2 Blas routine.
+*>  The vector and matrix arguments are not referenced when N = 0, or M = 0
+*>
+*>  -- Written on 22-October-1986.
+*>     Jack Dongarra, Argonne National Lab.
+*>     Jeremy Du Croz, Nag Central Office.
+*>     Sven Hammarling, Nag Central Office.
+*>     Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
+*
+*  -- Reference BLAS level2 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER INCX,LDA,N
+      CHARACTER DIAG,TRANS,UPLO
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16 A(LDA,*),X(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16 ZERO
+      PARAMETER (ZERO= (0.0D+0,0.0D+0))
+*     ..
+*     .. Local Scalars ..
+      COMPLEX*16 TEMP
+      INTEGER I,INFO,IX,J,JX,KX
+      LOGICAL NOCONJ,NOUNIT
+*     ..
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC DCONJG,MAX
+*     ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
+          INFO = 1
+      ELSE IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND.
+     +         .NOT.LSAME(TRANS,'C')) THEN
+          INFO = 2
+      ELSE IF (.NOT.LSAME(DIAG,'U') .AND. .NOT.LSAME(DIAG,'N')) THEN
+          INFO = 3
+      ELSE IF (N.LT.0) THEN
+          INFO = 4
+      ELSE IF (LDA.LT.MAX(1,N)) THEN
+          INFO = 6
+      ELSE IF (INCX.EQ.0) THEN
+          INFO = 8
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('ZTRMV ',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF (N.EQ.0) RETURN
+*
+      NOCONJ = LSAME(TRANS,'T')
+      NOUNIT = LSAME(DIAG,'N')
+*
+*     Set up the start point in X if the increment is not unity. This
+*     will be  ( N - 1 )*INCX  too small for descending loops.
+*
+      IF (INCX.LE.0) THEN
+          KX = 1 - (N-1)*INCX
+      ELSE IF (INCX.NE.1) THEN
+          KX = 1
+      END IF
+*
+*     Start the operations. In this version the elements of A are
+*     accessed sequentially with one pass through A.
+*
+      IF (LSAME(TRANS,'N')) THEN
+*
+*        Form  x := A*x.
+*
+          IF (LSAME(UPLO,'U')) THEN
+              IF (INCX.EQ.1) THEN
+                  DO 20 J = 1,N
+                      IF (X(J).NE.ZERO) THEN
+                          TEMP = X(J)
+                          DO 10 I = 1,J - 1
+                              X(I) = X(I) + TEMP*A(I,J)
+   10                     CONTINUE
+                          IF (NOUNIT) X(J) = X(J)*A(J,J)
+                      END IF
+   20             CONTINUE
+              ELSE
+                  JX = KX
+                  DO 40 J = 1,N
+                      IF (X(JX).NE.ZERO) THEN
+                          TEMP = X(JX)
+                          IX = KX
+                          DO 30 I = 1,J - 1
+                              X(IX) = X(IX) + TEMP*A(I,J)
+                              IX = IX + INCX
+   30                     CONTINUE
+                          IF (NOUNIT) X(JX) = X(JX)*A(J,J)
+                      END IF
+                      JX = JX + INCX
+   40             CONTINUE
+              END IF
+          ELSE
+              IF (INCX.EQ.1) THEN
+                  DO 60 J = N,1,-1
+                      IF (X(J).NE.ZERO) THEN
+                          TEMP = X(J)
+                          DO 50 I = N,J + 1,-1
+                              X(I) = X(I) + TEMP*A(I,J)
+   50                     CONTINUE
+                          IF (NOUNIT) X(J) = X(J)*A(J,J)
+                      END IF
+   60             CONTINUE
+              ELSE
+                  KX = KX + (N-1)*INCX
+                  JX = KX
+                  DO 80 J = N,1,-1
+                      IF (X(JX).NE.ZERO) THEN
+                          TEMP = X(JX)
+                          IX = KX
+                          DO 70 I = N,J + 1,-1
+                              X(IX) = X(IX) + TEMP*A(I,J)
+                              IX = IX - INCX
+   70                     CONTINUE
+                          IF (NOUNIT) X(JX) = X(JX)*A(J,J)
+                      END IF
+                      JX = JX - INCX
+   80             CONTINUE
+              END IF
+          END IF
+      ELSE
+*
+*        Form  x := A**T*x  or  x := A**H*x.
+*
+          IF (LSAME(UPLO,'U')) THEN
+              IF (INCX.EQ.1) THEN
+                  DO 110 J = N,1,-1
+                      TEMP = X(J)
+                      IF (NOCONJ) THEN
+                          IF (NOUNIT) TEMP = TEMP*A(J,J)
+                          DO 90 I = J - 1,1,-1
+                              TEMP = TEMP + A(I,J)*X(I)
+   90                     CONTINUE
+                      ELSE
+                          IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+                          DO 100 I = J - 1,1,-1
+                              TEMP = TEMP + DCONJG(A(I,J))*X(I)
+  100                     CONTINUE
+                      END IF
+                      X(J) = TEMP
+  110             CONTINUE
+              ELSE
+                  JX = KX + (N-1)*INCX
+                  DO 140 J = N,1,-1
+                      TEMP = X(JX)
+                      IX = JX
+                      IF (NOCONJ) THEN
+                          IF (NOUNIT) TEMP = TEMP*A(J,J)
+                          DO 120 I = J - 1,1,-1
+                              IX = IX - INCX
+                              TEMP = TEMP + A(I,J)*X(IX)
+  120                     CONTINUE
+                      ELSE
+                          IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+                          DO 130 I = J - 1,1,-1
+                              IX = IX - INCX
+                              TEMP = TEMP + DCONJG(A(I,J))*X(IX)
+  130                     CONTINUE
+                      END IF
+                      X(JX) = TEMP
+                      JX = JX - INCX
+  140             CONTINUE
+              END IF
+          ELSE
+              IF (INCX.EQ.1) THEN
+                  DO 170 J = 1,N
+                      TEMP = X(J)
+                      IF (NOCONJ) THEN
+                          IF (NOUNIT) TEMP = TEMP*A(J,J)
+                          DO 150 I = J + 1,N
+                              TEMP = TEMP + A(I,J)*X(I)
+  150                     CONTINUE
+                      ELSE
+                          IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+                          DO 160 I = J + 1,N
+                              TEMP = TEMP + DCONJG(A(I,J))*X(I)
+  160                     CONTINUE
+                      END IF
+                      X(J) = TEMP
+  170             CONTINUE
+              ELSE
+                  JX = KX
+                  DO 200 J = 1,N
+                      TEMP = X(JX)
+                      IX = JX
+                      IF (NOCONJ) THEN
+                          IF (NOUNIT) TEMP = TEMP*A(J,J)
+                          DO 180 I = J + 1,N
+                              IX = IX + INCX
+                              TEMP = TEMP + A(I,J)*X(IX)
+  180                     CONTINUE
+                      ELSE
+                          IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+                          DO 190 I = J + 1,N
+                              IX = IX + INCX
+                              TEMP = TEMP + DCONJG(A(I,J))*X(IX)
+  190                     CONTINUE
+                      END IF
+                      X(JX) = TEMP
+                      JX = JX + INCX
+  200             CONTINUE
+              END IF
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of ZTRMV .
+*
+      END
diff --git a/lib/linalg/zung2l.f b/lib/linalg/zung2l.f
new file mode 100644
index 0000000000..f8fd3667d2
--- /dev/null
+++ b/lib/linalg/zung2l.f
@@ -0,0 +1,199 @@
+*> \brief \b ZUNG2L generates all or part of the unitary matrix Q from a QL factorization determined by cgeqlf (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZUNG2L + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNG2L generates an m by n complex matrix Q with orthonormal columns,
+*> which is defined as the last n columns of a product of k elementary
+*> reflectors of order m
+*>
+*>       Q  =  H(k) . . . H(2) H(1)
+*>
+*> as returned by ZGEQLF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the (n-k+i)-th column must contain the vector which
+*>          defines the elementary reflector H(i), for i = 1,2,...,k, as
+*>          returned by ZGEQLF in the last k columns of its array
+*>          argument A.
+*>          On exit, the m-by-n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE, ZERO
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, II, J, L
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARF, ZSCAL
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNG2L', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 )
+     $   RETURN
+*
+*     Initialise columns 1:n-k to columns of the unit matrix
+*
+      DO 20 J = 1, N - K
+         DO 10 L = 1, M
+            A( L, J ) = ZERO
+   10    CONTINUE
+         A( M-N+J, J ) = ONE
+   20 CONTINUE
+*
+      DO 40 I = 1, K
+         II = N - K + I
+*
+*        Apply H(i) to A(1:m-k+i,1:n-k+i) from the left
+*
+         A( M-N+II, II ) = ONE
+         CALL ZLARF( 'Left', M-N+II, II-1, A( 1, II ), 1, TAU( I ), A,
+     $               LDA, WORK )
+         CALL ZSCAL( M-N+II-1, -TAU( I ), A( 1, II ), 1 )
+         A( M-N+II, II ) = ONE - TAU( I )
+*
+*        Set A(m-k+i+1:m,n-k+i) to zero
+*
+         DO 30 L = M - N + II + 1, M
+            A( L, II ) = ZERO
+   30    CONTINUE
+   40 CONTINUE
+      RETURN
+*
+*     End of ZUNG2L
+*
+      END
diff --git a/lib/linalg/zung2r.f b/lib/linalg/zung2r.f
new file mode 100644
index 0000000000..63783ac01b
--- /dev/null
+++ b/lib/linalg/zung2r.f
@@ -0,0 +1,201 @@
+*> \brief \b ZUNG2R
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZUNG2R + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNG2R generates an m by n complex matrix Q with orthonormal columns,
+*> which is defined as the first n columns of a product of k elementary
+*> reflectors of order m
+*>
+*>       Q  =  H(1) H(2) . . . H(k)
+*>
+*> as returned by ZGEQRF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the i-th column must contain the vector which
+*>          defines the elementary reflector H(i), for i = 1,2,...,k, as
+*>          returned by ZGEQRF in the first k columns of its array
+*>          argument A.
+*>          On exit, the m by n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQRF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE, ZERO
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, J, L
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARF, ZSCAL
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNG2R', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 )
+     $   RETURN
+*
+*     Initialise columns k+1:n to columns of the unit matrix
+*
+      DO 20 J = K + 1, N
+         DO 10 L = 1, M
+            A( L, J ) = ZERO
+   10    CONTINUE
+         A( J, J ) = ONE
+   20 CONTINUE
+*
+      DO 40 I = K, 1, -1
+*
+*        Apply H(i) to A(i:m,i:n) from the left
+*
+         IF( I.LT.N ) THEN
+            A( I, I ) = ONE
+            CALL ZLARF( 'Left', M-I+1, N-I, A( I, I ), 1, TAU( I ),
+     $                  A( I, I+1 ), LDA, WORK )
+         END IF
+         IF( I.LT.M )
+     $      CALL ZSCAL( M-I, -TAU( I ), A( I+1, I ), 1 )
+         A( I, I ) = ONE - TAU( I )
+*
+*        Set A(1:i-1,i) to zero
+*
+         DO 30 L = 1, I - 1
+            A( L, I ) = ZERO
+   30    CONTINUE
+   40 CONTINUE
+      RETURN
+*
+*     End of ZUNG2R
+*
+      END
diff --git a/lib/linalg/zungl2.f b/lib/linalg/zungl2.f
new file mode 100644
index 0000000000..44acba12a6
--- /dev/null
+++ b/lib/linalg/zungl2.f
@@ -0,0 +1,207 @@
+*> \brief \b ZUNGL2 generates all or part of the unitary matrix Q from an LQ factorization determined by cgelqf (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZUNGL2 + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNGL2 generates an m-by-n complex matrix Q with orthonormal rows,
+*> which is defined as the first m rows of a product of k elementary
+*> reflectors of order n
+*>
+*>       Q  =  H(k)**H . . . H(2)**H H(1)**H
+*>
+*> as returned by ZGELQF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. N >= M.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. M >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the i-th row must contain the vector which defines
+*>          the elementary reflector H(i), for i = 1,2,...,k, as returned
+*>          by ZGELQF in the first k rows of its array argument A.
+*>          On exit, the m by n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGELQF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (M)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.2) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     September 2012
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE, ZERO
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ),
+     $                   ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, J, L
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLACGV, ZLARF, ZSCAL
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DCONJG, MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.M ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNGL2', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( M.LE.0 )
+     $   RETURN
+*
+      IF( K.LT.M ) THEN
+*
+*        Initialise rows k+1:m to rows of the unit matrix
+*
+         DO 20 J = 1, N
+            DO 10 L = K + 1, M
+               A( L, J ) = ZERO
+   10       CONTINUE
+            IF( J.GT.K .AND. J.LE.M )
+     $         A( J, J ) = ONE
+   20    CONTINUE
+      END IF
+*
+      DO 40 I = K, 1, -1
+*
+*        Apply H(i)**H to A(i:m,i:n) from the right
+*
+         IF( I.LT.N ) THEN
+            CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+            IF( I.LT.M ) THEN
+               A( I, I ) = ONE
+               CALL ZLARF( 'Right', M-I, N-I+1, A( I, I ), LDA,
+     $                     DCONJG( TAU( I ) ), A( I+1, I ), LDA, WORK )
+            END IF
+            CALL ZSCAL( N-I, -TAU( I ), A( I, I+1 ), LDA )
+            CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+         END IF
+         A( I, I ) = ONE - DCONJG( TAU( I ) )
+*
+*        Set A(i,1:i-1) to zero
+*
+         DO 30 L = 1, I - 1
+            A( I, L ) = ZERO
+   30    CONTINUE
+   40 CONTINUE
+      RETURN
+*
+*     End of ZUNGL2
+*
+      END
diff --git a/lib/linalg/zungql.f b/lib/linalg/zungql.f
new file mode 100644
index 0000000000..5c77abbd46
--- /dev/null
+++ b/lib/linalg/zungql.f
@@ -0,0 +1,296 @@
+*> \brief \b ZUNGQL
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZUNGQL + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, LWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNGQL generates an M-by-N complex matrix Q with orthonormal columns,
+*> which is defined as the last N columns of a product of K elementary
+*> reflectors of order M
+*>
+*>       Q  =  H(k) . . . H(2) H(1)
+*>
+*> as returned by ZGEQLF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the (n-k+i)-th column must contain the vector which
+*>          defines the elementary reflector H(i), for i = 1,2,...,k, as
+*>          returned by ZGEQLF in the last k columns of its array
+*>          argument A.
+*>          On exit, the M-by-N matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK. LWORK >= max(1,N).
+*>          For optimum performance LWORK >= N*NB, where NB is the
+*>          optimal blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, LWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ZERO
+      PARAMETER          ( ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY
+      INTEGER            I, IB, IINFO, IWS, J, KK, L, LDWORK, LWKOPT,
+     $                   NB, NBMIN, NX
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARFB, ZLARFT, ZUNG2L
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, MIN
+*     ..
+*     .. External Functions ..
+      INTEGER            ILAENV
+      EXTERNAL           ILAENV
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LQUERY = ( LWORK.EQ.-1 )
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( N.EQ.0 ) THEN
+            LWKOPT = 1
+         ELSE
+            NB = ILAENV( 1, 'ZUNGQL', ' ', M, N, K, -1 )
+            LWKOPT = N*NB
+         END IF
+         WORK( 1 ) = LWKOPT
+*
+         IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
+            INFO = -8
+         END IF
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNGQL', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 ) THEN
+         RETURN
+      END IF
+*
+      NBMIN = 2
+      NX = 0
+      IWS = N
+      IF( NB.GT.1 .AND. NB.LT.K ) THEN
+*
+*        Determine when to cross over from blocked to unblocked code.
+*
+         NX = MAX( 0, ILAENV( 3, 'ZUNGQL', ' ', M, N, K, -1 ) )
+         IF( NX.LT.K ) THEN
+*
+*           Determine if workspace is large enough for blocked code.
+*
+            LDWORK = N
+            IWS = LDWORK*NB
+            IF( LWORK.LT.IWS ) THEN
+*
+*              Not enough workspace to use optimal NB:  reduce NB and
+*              determine the minimum value of NB.
+*
+               NB = LWORK / LDWORK
+               NBMIN = MAX( 2, ILAENV( 2, 'ZUNGQL', ' ', M, N, K, -1 ) )
+            END IF
+         END IF
+      END IF
+*
+      IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
+*
+*        Use blocked code after the first block.
+*        The last kk columns are handled by the block method.
+*
+         KK = MIN( K, ( ( K-NX+NB-1 ) / NB )*NB )
+*
+*        Set A(m-kk+1:m,1:n-kk) to zero.
+*
+         DO 20 J = 1, N - KK
+            DO 10 I = M - KK + 1, M
+               A( I, J ) = ZERO
+   10       CONTINUE
+   20    CONTINUE
+      ELSE
+         KK = 0
+      END IF
+*
+*     Use unblocked code for the first or only block.
+*
+      CALL ZUNG2L( M-KK, N-KK, K-KK, A, LDA, TAU, WORK, IINFO )
+*
+      IF( KK.GT.0 ) THEN
+*
+*        Use blocked code
+*
+         DO 50 I = K - KK + 1, K, NB
+            IB = MIN( NB, K-I+1 )
+            IF( N-K+I.GT.1 ) THEN
+*
+*              Form the triangular factor of the block reflector
+*              H = H(i+ib-1) . . . H(i+1) H(i)
+*
+               CALL ZLARFT( 'Backward', 'Columnwise', M-K+I+IB-1, IB,
+     $                      A( 1, N-K+I ), LDA, TAU( I ), WORK, LDWORK )
+*
+*              Apply H to A(1:m-k+i+ib-1,1:n-k+i-1) from the left
+*
+               CALL ZLARFB( 'Left', 'No transpose', 'Backward',
+     $                      'Columnwise', M-K+I+IB-1, N-K+I-1, IB,
+     $                      A( 1, N-K+I ), LDA, WORK, LDWORK, A, LDA,
+     $                      WORK( IB+1 ), LDWORK )
+            END IF
+*
+*           Apply H to rows 1:m-k+i+ib-1 of current block
+*
+            CALL ZUNG2L( M-K+I+IB-1, IB, IB, A( 1, N-K+I ), LDA,
+     $                   TAU( I ), WORK, IINFO )
+*
+*           Set rows m-k+i+ib:m of current block to zero
+*
+            DO 40 J = N - K + I, N - K + I + IB - 1
+               DO 30 L = M - K + I + IB, M
+                  A( L, J ) = ZERO
+   30          CONTINUE
+   40       CONTINUE
+   50    CONTINUE
+      END IF
+*
+      WORK( 1 ) = IWS
+      RETURN
+*
+*     End of ZUNGQL
+*
+      END
diff --git a/lib/linalg/zungqr.f b/lib/linalg/zungqr.f
new file mode 100644
index 0000000000..6b3e9220cd
--- /dev/null
+++ b/lib/linalg/zungqr.f
@@ -0,0 +1,290 @@
+*> \brief \b ZUNGQR
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZUNGQR + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, K, LDA, LWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNGQR generates an M-by-N complex matrix Q with orthonormal columns,
+*> which is defined as the first N columns of a product of K elementary
+*> reflectors of order M
+*>
+*>       Q  =  H(1) H(2) . . . H(k)
+*>
+*> as returned by ZGEQRF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines the
+*>          matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the i-th column must contain the vector which
+*>          defines the elementary reflector H(i), for i = 1,2,...,k, as
+*>          returned by ZGEQRF in the first k columns of its array
+*>          argument A.
+*>          On exit, the M-by-N matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQRF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK. LWORK >= max(1,N).
+*>          For optimum performance LWORK >= N*NB, where NB is the
+*>          optimal blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, K, LDA, LWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ZERO
+      PARAMETER          ( ZERO = ( 0.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY
+      INTEGER            I, IB, IINFO, IWS, J, KI, KK, L, LDWORK,
+     $                   LWKOPT, NB, NBMIN, NX
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARFB, ZLARFT, ZUNG2R
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, MIN
+*     ..
+*     .. External Functions ..
+      INTEGER            ILAENV
+      EXTERNAL           ILAENV
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      NB = ILAENV( 1, 'ZUNGQR', ' ', M, N, K, -1 )
+      LWKOPT = MAX( 1, N )*NB
+      WORK( 1 ) = LWKOPT
+      LQUERY = ( LWORK.EQ.-1 )
+      IF( M.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+         INFO = -2
+      ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+         INFO = -5
+      ELSE IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
+         INFO = -8
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNGQR', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.LE.0 ) THEN
+         WORK( 1 ) = 1
+         RETURN
+      END IF
+*
+      NBMIN = 2
+      NX = 0
+      IWS = N
+      IF( NB.GT.1 .AND. NB.LT.K ) THEN
+*
+*        Determine when to cross over from blocked to unblocked code.
+*
+         NX = MAX( 0, ILAENV( 3, 'ZUNGQR', ' ', M, N, K, -1 ) )
+         IF( NX.LT.K ) THEN
+*
+*           Determine if workspace is large enough for blocked code.
+*
+            LDWORK = N
+            IWS = LDWORK*NB
+            IF( LWORK.LT.IWS ) THEN
+*
+*              Not enough workspace to use optimal NB:  reduce NB and
+*              determine the minimum value of NB.
+*
+               NB = LWORK / LDWORK
+               NBMIN = MAX( 2, ILAENV( 2, 'ZUNGQR', ' ', M, N, K, -1 ) )
+            END IF
+         END IF
+      END IF
+*
+      IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
+*
+*        Use blocked code after the last block.
+*        The first kk columns are handled by the block method.
+*
+         KI = ( ( K-NX-1 ) / NB )*NB
+         KK = MIN( K, KI+NB )
+*
+*        Set A(1:kk,kk+1:n) to zero.
+*
+         DO 20 J = KK + 1, N
+            DO 10 I = 1, KK
+               A( I, J ) = ZERO
+   10       CONTINUE
+   20    CONTINUE
+      ELSE
+         KK = 0
+      END IF
+*
+*     Use unblocked code for the last or only block.
+*
+      IF( KK.LT.N )
+     $   CALL ZUNG2R( M-KK, N-KK, K-KK, A( KK+1, KK+1 ), LDA,
+     $                TAU( KK+1 ), WORK, IINFO )
+*
+      IF( KK.GT.0 ) THEN
+*
+*        Use blocked code
+*
+         DO 50 I = KI + 1, 1, -NB
+            IB = MIN( NB, K-I+1 )
+            IF( I+IB.LE.N ) THEN
+*
+*              Form the triangular factor of the block reflector
+*              H = H(i) H(i+1) . . . H(i+ib-1)
+*
+               CALL ZLARFT( 'Forward', 'Columnwise', M-I+1, IB,
+     $                      A( I, I ), LDA, TAU( I ), WORK, LDWORK )
+*
+*              Apply H to A(i:m,i+ib:n) from the left
+*
+               CALL ZLARFB( 'Left', 'No transpose', 'Forward',
+     $                      'Columnwise', M-I+1, N-I-IB+1, IB,
+     $                      A( I, I ), LDA, WORK, LDWORK, A( I, I+IB ),
+     $                      LDA, WORK( IB+1 ), LDWORK )
+            END IF
+*
+*           Apply H to rows i:m of current block
+*
+            CALL ZUNG2R( M-I+1, IB, IB, A( I, I ), LDA, TAU( I ), WORK,
+     $                   IINFO )
+*
+*           Set rows 1:i-1 of current block to zero
+*
+            DO 40 J = I, I + IB - 1
+               DO 30 L = 1, I - 1
+                  A( L, J ) = ZERO
+   30          CONTINUE
+   40       CONTINUE
+   50    CONTINUE
+      END IF
+*
+      WORK( 1 ) = IWS
+      RETURN
+*
+*     End of ZUNGQR
+*
+      END
diff --git a/lib/linalg/zungtr.f b/lib/linalg/zungtr.f
new file mode 100644
index 0000000000..422a55a921
--- /dev/null
+++ b/lib/linalg/zungtr.f
@@ -0,0 +1,256 @@
+*> \brief \b ZUNGTR
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*> \htmlonly
+*> Download ZUNGTR + dependencies 
+*>  
+*> [TGZ] 
+*>  
+*> [ZIP] 
+*>  
+*> [TXT]
+*> \endhtmlonly 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+* 
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNGTR generates a complex unitary matrix Q which is defined as the
+*> product of n-1 elementary reflectors of order N, as returned by
+*> ZHETRD:
+*>
+*> if UPLO = 'U', Q = H(n-1) . . . H(2) H(1),
+*>
+*> if UPLO = 'L', Q = H(1) H(2) . . . H(n-1).
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U': Upper triangle of A contains elementary reflectors
+*>                 from ZHETRD;
+*>          = 'L': Lower triangle of A contains elementary reflectors
+*>                 from ZHETRD.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix Q. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          On entry, the vectors which define the elementary reflectors,
+*>          as returned by ZHETRD.
+*>          On exit, the N-by-N unitary matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A. LDA >= N.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (N-1)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZHETRD.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK. LWORK >= N-1.
+*>          For optimum performance LWORK >= (N-1)*NB, where NB is
+*>          the optimal blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine (version 3.4.0) --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ZERO, ONE
+      PARAMETER          ( ZERO = ( 0.0D+0, 0.0D+0 ),
+     $                   ONE = ( 1.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY, UPPER
+      INTEGER            I, IINFO, J, LWKOPT, NB
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZUNGQL, ZUNGQR
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LQUERY = ( LWORK.EQ.-1 )
+      UPPER = LSAME( UPLO, 'U' )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -4
+      ELSE IF( LWORK.LT.MAX( 1, N-1 ) .AND. .NOT.LQUERY ) THEN
+         INFO = -7
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( UPPER ) THEN
+            NB = ILAENV( 1, 'ZUNGQL', ' ', N-1, N-1, N-1, -1 )
+         ELSE
+            NB = ILAENV( 1, 'ZUNGQR', ' ', N-1, N-1, N-1, -1 )
+         END IF
+         LWKOPT = MAX( 1, N-1 )*NB
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNGTR', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 ) THEN
+         WORK( 1 ) = 1
+         RETURN
+      END IF
+*
+      IF( UPPER ) THEN
+*
+*        Q was determined by a call to ZHETRD with UPLO = 'U'
+*
+*        Shift the vectors which define the elementary reflectors one
+*        column to the left, and set the last row and column of Q to
+*        those of the unit matrix
+*
+         DO 20 J = 1, N - 1
+            DO 10 I = 1, J - 1
+               A( I, J ) = A( I, J+1 )
+   10       CONTINUE
+            A( N, J ) = ZERO
+   20    CONTINUE
+         DO 30 I = 1, N - 1
+            A( I, N ) = ZERO
+   30    CONTINUE
+         A( N, N ) = ONE
+*
+*        Generate Q(1:n-1,1:n-1)
+*
+         CALL ZUNGQL( N-1, N-1, N-1, A, LDA, TAU, WORK, LWORK, IINFO )
+*
+      ELSE
+*
+*        Q was determined by a call to ZHETRD with UPLO = 'L'.
+*
+*        Shift the vectors which define the elementary reflectors one
+*        column to the right, and set the first row and column of Q to
+*        those of the unit matrix
+*
+         DO 50 J = N, 2, -1
+            A( 1, J ) = ZERO
+            DO 40 I = J + 1, N
+               A( I, J ) = A( I, J-1 )
+   40       CONTINUE
+   50    CONTINUE
+         A( 1, 1 ) = ONE
+         DO 60 I = 2, N
+            A( I, 1 ) = ZERO
+   60    CONTINUE
+         IF( N.GT.1 ) THEN
+*
+*           Generate Q(2:n,2:n)
+*
+            CALL ZUNGQR( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
+     $                   LWORK, IINFO )
+         END IF
+      END IF
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of ZUNGTR
+*
+      END
diff --git a/lib/meam/Install.py b/lib/meam/Install.py
index 37041d2ea1..ffe709d44c 120000
--- a/lib/meam/Install.py
+++ b/lib/meam/Install.py
@@ -1 +1 @@
-Install.py
\ No newline at end of file
+../Install.py
\ No newline at end of file
diff --git a/lib/colvars/Makefile.lammps b/lib/meam/Makefile.lammps.empty
similarity index 60%
rename from lib/colvars/Makefile.lammps
rename to lib/meam/Makefile.lammps.empty
index 99f57b050b..10394b68ad 100644
--- a/lib/colvars/Makefile.lammps
+++ b/lib/meam/Makefile.lammps.empty
@@ -1,5 +1,5 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-colvars_SYSINC =
-colvars_SYSLIB =
-colvars_SYSPATH =
+meam_SYSINC =
+meam_SYSLIB = 
+meam_SYSPATH =
diff --git a/lib/meam/Makefile.mingw32-cross b/lib/meam/Makefile.mingw32-cross
deleted file mode 100644
index d4d2dad093..0000000000
--- a/lib/meam/Makefile.mingw32-cross
+++ /dev/null
@@ -1,69 +0,0 @@
-# * -*- makefile -*-
-# *_________________________________________________________________________*
-# *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: Greg Wagner, Sandia National Laboratories                 * 
-# *      CONTACT: gjwagne@sandia.gov                                        *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.gfortran
-
-# ------ FILES ------
-
-SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F
-
-FILES = $(SRC) Makefile 
-
-# ------ DEFINITIONS ------
-
-DIR = Obj_mingw32/
-LIB = $(DIR)libmeam.a
-OBJ = $(SRC:%.F=$(DIR)%.o) $(DIR)fm_exp.o
-
-# ------ SETTINGS ------
-
-F90 =           i686-w64-mingw32-gfortran
-F90FLAGS =      -O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64  \
-		-ffast-math -funroll-loops -fstrict-aliasing -J$(DIR) \
-		-Wall -W -Wno-uninitialized -fno-second-underscore
-#F90FLAGS =      -O 
-ARCHIVE =	i686-w64-mingw32-ar
-ARCHFLAG =	-rcs
-LINK =         	i686-w64-mingw32-g++
-LINKFLAGS =	-O
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-default: $(DIR) $(LIB)
-
-$(DIR):
-	-mkdir $(DIR)
-
-$(LIB):  $(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-$(DIR)%.o:%.F
-	$(F90) $(F90FLAGS) -c $< -o $@
-
-$(DIR)%.o:%.c
-	$(F90) $(F90FLAGS) -c $< -o $@
-
-include .depend
-# ------ CLEAN ------
-
-clean:
-	-rm $(DIR)*.o $(DIR)*.mod *~ $(LIB)
-	-rmdir $(DIR)
-
-tar:
-	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.mingw32-cross-mpi b/lib/meam/Makefile.mingw32-cross-mpi
deleted file mode 100644
index 1e35c5b461..0000000000
--- a/lib/meam/Makefile.mingw32-cross-mpi
+++ /dev/null
@@ -1,13 +0,0 @@
-# -*- makefile -*- wrapper for non-MPI libraries
-
-SHELL=/bin/sh
-
-all:
-	$(MAKE) $(MFLAGS) mingw32-cross
-	-rm -f Obj_mingw32-mpi
-	ln -s Obj_mingw32 Obj_mingw32-mpi
-
-clean:
-	$(MAKE) $(MFLAGS) clean-mingw32-cross
-	-rm -f Obj_mingw32-mpi
-
diff --git a/lib/meam/Makefile.mingw64-cross-mpi b/lib/meam/Makefile.mingw64-cross-mpi
deleted file mode 100644
index ca6f4a6d43..0000000000
--- a/lib/meam/Makefile.mingw64-cross-mpi
+++ /dev/null
@@ -1,13 +0,0 @@
-# -*- makefile -*- wrapper for non-MPI libraries
-
-SHELL=/bin/sh
-
-all:
-	$(MAKE) $(MFLAGS) mingw64-cross
-	-rm -f Obj_mingw64-mpi
-	ln -s Obj_mingw64 Obj_mingw64-mpi
-
-clean:
-	$(MAKE) $(MFLAGS) clean-mingw64-cross
-	-rm -f Obj_mingw64-mpi
-
diff --git a/lib/meam/Makefile.mingw64-cross b/lib/meam/Makefile.mpi
similarity index 63%
rename from lib/meam/Makefile.mingw64-cross
rename to lib/meam/Makefile.mpi
index 1a8e97febe..fd3dbde555 100644
--- a/lib/meam/Makefile.mingw64-cross
+++ b/lib/meam/Makefile.mpi
@@ -1,4 +1,4 @@
-# * -*- makefile -*-
+# *
 # *_________________________________________________________________________*
 # *      MEAM: MODEFIED EMBEDDED ATOM METHOD                                *
 # *      DESCRIPTION: SEE READ-ME                                           *
@@ -11,7 +11,7 @@ SHELL = /bin/sh
 
 # which file will be copied to Makefile.lammps
 
-EXTRAMAKE = Makefile.lammps.gfortran
+EXTRAMAKE = Makefile.lammps.empty
 
 # ------ FILES ------
 
@@ -21,49 +21,41 @@ FILES = $(SRC) Makefile
 
 # ------ DEFINITIONS ------
 
-DIR = Obj_mingw64/
-LIB = $(DIR)libmeam.a
-OBJ = $(SRC:%.F=$(DIR)%.o) $(DIR)fm_exp.o
+LIB = libmeam.a
+OBJ =   $(SRC:.F=.o) fm_exp.o
 
 # ------ SETTINGS ------
 
-F90 =           x86_64-w64-mingw32-gfortran
-F90FLAGS =      -O3 -march=core2 -mtune=core2 -msse2 -mpc64  \
-		-ffast-math -funroll-loops -fstrict-aliasing -J$(DIR) \
-		-Wall -W -Wno-uninitialized -fno-second-underscore
+F90 =           mpifort
+CC  =		mpicc
+F90FLAGS =      -O3 -fPIC
 #F90FLAGS =      -O 
-ARCHIVE =	x86_64-w64-mingw32-ar
-ARCHFLAG =	-rcs
-LINK =         	x86_64-w64-mingw32-g++
+ARCHIVE =	ar
+ARCHFLAG =	-rc
+LINK =         	mpicxx
 LINKFLAGS =	-O
 USRLIB =
 SYSLIB =
 
 # ------ MAKE PROCEDURE ------
 
-default: $(DIR) $(LIB)
-
-$(DIR):
-	-mkdir $(DIR)
-
-$(LIB):  $(OBJ)
+lib: 	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ COMPILE RULES ------
 
-$(DIR)%.o:%.F
-	$(F90) $(F90FLAGS) -c $< -o $@
+%.o:%.F
+	$(F90) $(F90FLAGS) -c $<
 
-$(DIR)%.o:%.c
-	$(F90) $(F90FLAGS) -c $< -o $@
+%.o:%.c
+	$(CC) $(F90FLAGS) -c $<
 
 include .depend
 # ------ CLEAN ------
 
 clean:
-	-rm $(DIR)*.o $(DIR)*.mod *~ $(LIB)
-	-rmdir $(DIR)
+	-rm *.o *.mod *~ $(LIB)
 
 tar:
 	-tar -cvf ../MEAM.tar $(FILES)
diff --git a/lib/meam/Makefile.serial b/lib/meam/Makefile.serial
new file mode 120000
index 0000000000..c52fbcb986
--- /dev/null
+++ b/lib/meam/Makefile.serial
@@ -0,0 +1 @@
+Makefile.gfortran
\ No newline at end of file
diff --git a/lib/meam/meam_dens_final.F b/lib/meam/meam_dens_final.F
index cdc47067e2..098b00f296 100644
--- a/lib/meam/meam_dens_final.F
+++ b/lib/meam/meam_dens_final.F
@@ -72,9 +72,21 @@ c     Complete the calculation of density
 
           if( rho0(i) .gt. 0.0 ) then
             if (ialloy.eq.1) then
-              t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i)
-              t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i)
-              t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i)
+              if (tsq_ave(1,i) .ne. 0.0d0) then
+                t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i)
+              else
+                t_ave(1,i) = 0.0d0
+              endif
+              if (tsq_ave(2,i) .ne. 0.0d0) then
+                t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i)
+              else
+                t_ave(2,i) = 0.0d0
+              endif
+              if (tsq_ave(3,i) .ne. 0.0d0) then
+                t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i)
+              else
+                t_ave(3,i) = 0.0d0
+              endif
             else if (ialloy.eq.2) then
               t_ave(1,i) = t1_meam(elti)
               t_ave(2,i) = t2_meam(elti)
diff --git a/lib/mscg/.gitignore b/lib/mscg/.gitignore
new file mode 100644
index 0000000000..7d45bcb60a
--- /dev/null
+++ b/lib/mscg/.gitignore
@@ -0,0 +1,4 @@
+# files to ignore
+/liblink
+/includelink
+/MSCG-release-master
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index e547232614..76c986ef6d 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -3,46 +3,90 @@
 # Install.py tool to download, unpack, build, and link to the MS-CG library
 # used to automate the steps described in the README file in this dir
 
-import sys,os,re,commands
+from __future__ import print_function
+import sys,os,re,subprocess
 
 # help message
 
 help = """
-Syntax: python Install.py -h hpath hdir -g -b [suffix] -l
-  specify one or more options, order does not matter
-  -h = set home dir of MS-CG to be hpath/hdir
-       hpath can be full path, contain '~' or '.' chars
-       default hpath = . = lib/mscg
-       default hdir = MSCG-release-master = what GitHub zipfile unpacks to
-  -g = grab (download) zipfile from MS-CG GitHub website
-       unpack it to hpath/hdir
-       hpath must already exist
-       if hdir already exists, it will be deleted before unpack
-  -b = build MS-CG library in its src dir
-       optional suffix specifies which src/Make/Makefile.suffix to use
+Syntax from src dir: make lib-mscg args="-p [path] -m [suffix]"
+                 or: make lib-mscg args="-b -m [suffix]"
+Syntax from lib dir: python Install.py -p [path]  -m [suffix]
+Syntax from lib dir: python Install.py -b -m [suffix]
+
+specify one or more options, order does not matter
+
+  -b = download and build MS-CG library
+  -p = specify folder of existing MS-CG installation
+  -m = machine suffix specifies which src/Make/Makefile.suffix to use
        default suffix = g++_simple
-  -l = create 2 softlinks (includelink,liblink) in lib/mscg to MS-CG src dir
+
+Example:
+
+make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make serial"
+make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make mpi"
+make lib-mscg args="-p /usr/local/mscg-release " # use existing MS-CG installation in /usr/local/mscg-release
 """
 
 # settings
 
-url = "https://github.com/uchicago-voth/MSCG-release/archive/master.zip"
-zipfile = "MS-CG-master.zip"
-zipdir = "MSCG-release-master"
+url = "http://github.com/uchicago-voth/MSCG-release/archive/master.tar.gz"
+tarfile = "MS-CG-master.tar.gz"
+tardir = "MSCG-release-master"
 
 # print error message or help
 
 def error(str=None):
-  if not str: print help
-  else: print "ERROR",str
+  if not str: print(help)
+  else: print("ERROR",str)
   sys.exit()
 
 # expand to full path name
 # process leading '~' or relative path
-  
+
 def fullpath(path):
   return os.path.abspath(os.path.expanduser(path))
-  
+
+def which(program):
+  def is_exe(fpath):
+    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
+
+  fpath, fname = os.path.split(program)
+  if fpath:
+    if is_exe(program):
+      return program
+  else:
+    for path in os.environ["PATH"].split(os.pathsep):
+      path = path.strip('"')
+      exe_file = os.path.join(path, program)
+      if is_exe(exe_file):
+        return exe_file
+
+  return None
+
+def geturl(url,fname):
+  success = False
+
+  if which('curl') != None:
+    cmd = 'curl -L -o "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success and which('wget') != None:
+    cmd = 'wget -O "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success:
+    error("Failed to download source code with 'curl' or 'wget'")
+  return
+
 # parse args
 
 args = sys.argv[1:]
@@ -50,73 +94,93 @@ nargs = len(args)
 if nargs == 0: error()
 
 homepath = "."
-homedir = zipdir
+homedir = tardir
 
-grabflag = 0
-buildflag = 0
+buildflag = False
+pathflag = False
+linkflag = True
 msuffix = "g++_simple"
-linkflag = 0
 
 iarg = 0
 while iarg < nargs:
-  if args[iarg] == "-h":
-    if iarg+3 > nargs: error()
-    homepath = args[iarg+1]
-    homedir = args[iarg+2]
-    iarg += 3
-  elif args[iarg] == "-g":
-    grabflag = 1
-    iarg += 1
+  if args[iarg] == "-p":
+    if iarg+2 > nargs: error()
+    mscgpath = fullpath(args[iarg+1])
+    pathflag = True
+    iarg += 2
+  elif args[iarg] == "-m":
+    if iarg+2 > nargs: error()
+    msuffix = args[iarg+1]
+    iarg += 2
   elif args[iarg] == "-b":
-    buildflag = 1
-    if iarg+1 < nargs and args[iarg+1][0] != '-':
-      msuffix = args[iarg+1]
-      iarg += 1
-    iarg += 1
-  elif args[iarg] == "-l":
-    linkflag = 1
+    buildflag = True
     iarg += 1
   else: error()
 
 homepath = fullpath(homepath)
-if not os.path.isdir(homepath): error("MS-CG path does not exist")
 homedir = "%s/%s" % (homepath,homedir)
 
-# download and unpack MS-CG zipfile
+if (pathflag):
+    if not os.path.isdir(mscgpath): error("MS-CG path does not exist")
+    homedir = mscgpath
 
-if grabflag:
-  print "Downloading MS-CG ..."
-  cmd = "curl -L %s > %s/%s" % (url,homepath,zipfile)
-  print cmd
-  print commands.getoutput(cmd)
+if (buildflag and pathflag):
+    error("Cannot use -b and -p flag at the same time")
 
-  print "Unpacking MS-CG zipfile ..."
-  if os.path.exists("%s/%s" % (homepath,zipdir)):
-    commands.getoutput("rm -rf %s/%s" % (homepath,zipdir))
-  cmd = "cd %s; unzip %s" % (homepath,zipfile)
-  commands.getoutput(cmd)
-  if os.path.basename(homedir) != zipdir:
-    if os.path.exists(homedir): commands.getoutput("rm -rf %s" % homedir)
-    os.rename("%s/%s" % (homepath,zipdir),homedir)
+if (not buildflag and not pathflag):
+    error("Have to use either -b or -p flag")
+
+# download and unpack MS-CG tarfile
+
+if buildflag:
+  print("Downloading MS-CG ...")
+  geturl(url,"%s/%s" % (homepath,tarfile))
+
+  print("Unpacking MS-CG tarfile ...")
+  if os.path.exists("%s/%s" % (homepath,tardir)):
+    cmd = 'rm -rf "%s/%s"' % (homepath,tardir)
+    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarfile)
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  os.remove("%s/%s" % (homepath,tarfile))
+  if os.path.basename(homedir) != tardir:
+    if os.path.exists(homedir):
+      cmd = 'rm -rf "%s"' % homedir
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+    os.rename("%s/%s" % (homepath,tardir),homedir)
 
 # build MS-CG
 
 if buildflag:
-  print "Building MS-CG ..."
-  cmd = "cd %s/src; cp Make/Makefile.%s .; make -f Makefile.%s" % \
-      (homedir,msuffix,msuffix)
-  txt = commands.getoutput(cmd)
-  print txt
+  print("Building MS-CG ...")
+  if os.path.exists("%s/src/Make/Makefile.%s" % (homedir,msuffix)):
+    cmd = 'cd "%s/src"; cp Make/Makefile.%s .; make -f Makefile.%s' % \
+        (homedir,msuffix,msuffix)
+  elif os.path.exists("Makefile.%s" % msuffix):
+    cmd = 'cd "%s/src"; cp ../../Makefile.%s .; make -f Makefile.%s' % \
+        (homedir,msuffix,msuffix)
+  else:
+    error("Cannot find Makefile.%s" % msuffix)
+  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  print(txt.decode('UTF-8'))
+  if not os.path.exists("Makefile.lammps"):
+    print("Creating Makefile.lammps")
+    if os.path.exists("Makefile.lammps.%s" % msuffix):
+      cmd = 'cp Makefile.lammps.%s Makefile.lammps' % msuffix
+    else:
+      cmd = 'cp Makefile.lammps.default Makefile.lammps'
+    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  else: print("Makefile.lammps exists. Please check its settings")
 
 # create 2 links in lib/mscg to MS-CG src dir
 
 if linkflag:
-  print "Creating links to MS-CG include and lib files"
+  print("Creating links to MS-CG include and lib files")
   if os.path.isfile("includelink") or os.path.islink("includelink"):
     os.remove("includelink")
   if os.path.isfile("liblink") or os.path.islink("liblink"):
     os.remove("liblink")
-  cmd = "ln -s %s/src includelink" % homedir
-  commands.getoutput(cmd)
-  cmd = "ln -s %s/src liblink" % homedir
-  commands.getoutput(cmd)
+  cmd = 'ln -s "%s/src" includelink' % homedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'ln -s "%s/src" liblink' % homedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
diff --git a/lib/atc/Makefile.lammps b/lib/mscg/Makefile.lammps.default
similarity index 52%
rename from lib/atc/Makefile.lammps
rename to lib/mscg/Makefile.lammps.default
index c8cd66af26..7f04ff2eac 100644
--- a/lib/atc/Makefile.lammps
+++ b/lib/mscg/Makefile.lammps.default
@@ -1,5 +1,5 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-user-atc_SYSINC =
-user-atc_SYSLIB = -lblas -llapack
-user-atc_SYSPATH =
+mscg_SYSINC = 
+mscg_SYSLIB =  -lgsl -lgslcblas
+mscg_SYSPATH = 
diff --git a/lib/mscg/Makefile.lammps b/lib/mscg/Makefile.lammps.g++_simple
similarity index 100%
rename from lib/mscg/Makefile.lammps
rename to lib/mscg/Makefile.lammps.g++_simple
diff --git a/lib/mscg/Makefile.lammps.mpi b/lib/mscg/Makefile.lammps.mpi
new file mode 100644
index 0000000000..7f04ff2eac
--- /dev/null
+++ b/lib/mscg/Makefile.lammps.mpi
@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+mscg_SYSINC = 
+mscg_SYSLIB =  -lgsl -lgslcblas
+mscg_SYSPATH = 
diff --git a/lib/mscg/Makefile.lammps.serial b/lib/mscg/Makefile.lammps.serial
new file mode 100644
index 0000000000..7f04ff2eac
--- /dev/null
+++ b/lib/mscg/Makefile.lammps.serial
@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+mscg_SYSINC = 
+mscg_SYSLIB =  -lgsl -lgslcblas
+mscg_SYSPATH = 
diff --git a/lib/mscg/Makefile.mpi b/lib/mscg/Makefile.mpi
new file mode 100644
index 0000000000..d5088176b4
--- /dev/null
+++ b/lib/mscg/Makefile.mpi
@@ -0,0 +1,104 @@
+# This Makefile is meant for use after
+# module load gsl/2.2.1+gcc-6.1 
+# module load gcc/6.1
+# It also requires LAPACK
+# Module names refer to those on any of RCC's clusters at UChicago.
+
+# This makefile does NOT include GROMACS reading or MKL (sparse matrix)
+# It uses the gcc/g++ compiler (v4.9+) for C++11 support
+
+# 1) Try this first (as it is the easiest)
+NO_GRO_LIBS    = -lgsl -lgslcblas
+
+# 2) If it does not find your libraries automatically, you can specify them manually
+# # A) Set the GSL_LIB to the location of your GSL library's lib directory (must be V2+)
+GSL_LIB = /software/gsl-2.2.1-el6-x86_64+gcc-6.1/lib
+# # B) Set the LAPACK_DIR to the location of your LAPACK library base directory 
+LAPACK_LIB = $(HOME)/local/lapack-3.7.0
+# # C) Uncomment this next line and then run again (after cleaning up any object files)
+#NO_GRO_LIBS    = -L$(GSL_LIB) -L$(LAPACK_LIB) -lgsl -lgslcblas -llapack -lm  
+
+OPT            = -O2
+NO_GRO_LDFLAGS = $(OPT)
+NO_GRO_CFLAGS  = $(OPT)
+DIMENSION      = 3
+CC             = mpicc
+
+COMMON_SOURCE = control_input.h fm_output.h force_computation.h geometry.h interaction_hashing.h interaction_model.h matrix.h splines.h topology.h trajectory_input.h misc.h mscg.h
+NO_GRO_COMMON_OBJECTS = control_input.o fm_output.o force_computation.o geometry.o interaction_hashing.o interaction_model.o matrix.o splines.o topology.o trajectory_input_no_gro.o misc.o
+
+# Target executables
+# The library for LAMMPS is lib_mscg.a
+libmscg.a: mscg.o $(NO_GRO_COMMON_OBJECTS)
+	ar rvs libmscg.a *.o
+
+newfm_no_gro.x: newfm.o $(NO_GRO_COMMON_OBJECTS)
+	$(CC) $(NO_GRO_LDFLAGS) -o $@ newfm.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
+	
+combinefm_no_gro.x: combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS)
+	$(CC) $(NO_GRO_LDFLAGS) -o $@ combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
+
+rangefinder_no_gro.x: rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS)
+	$(CC) $(NO_GRO_LDFLAGS) -o $@ rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS) 
+
+# Target objects
+
+mscg.o: mscg.cpp $(COMMON_SOURCE) range_finding.o
+	$(CC) $(NO_GRO_CFLAGS) -c mscg.cpp -o mscg.o $(NO_GRO_LIBS)
+
+newfm.o: newfm.cpp $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c newfm.cpp
+	
+combinefm.o: combinefm.cpp batch_fm_combination.h $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c combinefm.cpp
+
+rangefinder.o: rangefinder.cpp range_finding.h $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c rangefinder.cpp
+
+scalarfm.o: scalarfm.cpp $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c scalarfm.cpp
+
+batch_fm_combination.o: batch_fm_combination.cpp batch_fm_combination.h external_matrix_routines.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c batch_fm_combination.cpp
+
+control_input.o: control_input.cpp control_input.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c control_input.cpp
+
+geometry.o: geometry.cpp geometry.h
+	$(CC) $(NO_GRO_CFLAGS) -c geometry.cpp -DDIMENSION=$(DIMENSION)
+
+fm_output.o: fm_output.cpp fm_output.h force_computation.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c fm_output.cpp
+
+force_computation.o: force_computation.cpp force_computation.h interaction_model.h matrix.h trajectory_input.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c force_computation.cpp -DDIMENSION=$(DIMENSION)
+
+interaction_hashing.o: interaction_hashing.cpp interaction_hashing.h
+	$(CC) $(NO_GRO_CFLAGS) -c interaction_hashing.cpp
+
+interaction_model.o: interaction_model.cpp interaction_model.h control_input.h interaction_hashing.h topology.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c interaction_model.cpp -DDIMENSION=$(DIMENSION)
+
+matrix.o: matrix.cpp matrix.h control_input.h external_matrix_routines.h interaction_model.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c matrix.cpp -DDIMENSION=$(DIMENSION)
+
+misc.o: misc.cpp misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c misc.cpp
+
+range_finding.o: range_finding.cpp range_finding.h force_computation.h interaction_model.h matrix.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c range_finding.cpp -DDIMENSION=$(DIMENSION)
+
+splines.o: splines.cpp splines.h interaction_model.h
+	$(CC) $(NO_GRO_CFLAGS) -c splines.cpp -DDIMENSION=$(DIMENSION)
+
+topology.o: topology.cpp topology.h interaction_model.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c topology.cpp -DDIMENSION=$(DIMENSION)
+
+trajectory_input_no_gro.o: trajectory_input.cpp trajectory_input.h control_input.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c trajectory_input.cpp -D"_exclude_gromacs=1" -o trajectory_input_no_gro.o
+
+# Other convenient commands
+clean:
+	rm *.[o]
+
+all: libmscg.a newfm_no_gro.x rangefinder_no_gro.x combinefm_no_gro.x
diff --git a/lib/mscg/Makefile.serial b/lib/mscg/Makefile.serial
new file mode 100644
index 0000000000..4e34706f01
--- /dev/null
+++ b/lib/mscg/Makefile.serial
@@ -0,0 +1,104 @@
+# This Makefile is meant for use after
+# module load gsl/2.2.1+gcc-6.1 
+# module load gcc/6.1
+# It also requires LAPACK
+# Module names refer to those on any of RCC's clusters at UChicago.
+
+# This makefile does NOT include GROMACS reading or MKL (sparse matrix)
+# It uses the gcc/g++ compiler (v4.9+) for C++11 support
+
+# 1) Try this first (as it is the easiest)
+NO_GRO_LIBS    = -lgsl -lgslcblas
+
+# 2) If it does not find your libraries automatically, you can specify them manually
+# # A) Set the GSL_LIB to the location of your GSL library's lib directory (must be V2+)
+GSL_LIB = /software/gsl-2.2.1-el6-x86_64+gcc-6.1/lib
+# # B) Set the LAPACK_DIR to the location of your LAPACK library base directory 
+LAPACK_LIB = $(HOME)/local/lapack-3.7.0
+# # C) Uncomment this next line and then run again (after cleaning up any object files)
+#NO_GRO_LIBS    = -L$(GSL_LIB) -L$(LAPACK_LIB) -lgsl -lgslcblas -llapack -lm  
+
+OPT            = -O2
+NO_GRO_LDFLAGS = $(OPT)
+NO_GRO_CFLAGS  = $(OPT)
+DIMENSION      = 3
+CC             = g++
+
+COMMON_SOURCE = control_input.h fm_output.h force_computation.h geometry.h interaction_hashing.h interaction_model.h matrix.h splines.h topology.h trajectory_input.h misc.h mscg.h
+NO_GRO_COMMON_OBJECTS = control_input.o fm_output.o force_computation.o geometry.o interaction_hashing.o interaction_model.o matrix.o splines.o topology.o trajectory_input_no_gro.o misc.o
+
+# Target executables
+# The library for LAMMPS is lib_mscg.a
+libmscg.a: mscg.o $(NO_GRO_COMMON_OBJECTS)
+	ar rvs libmscg.a *.o
+
+newfm_no_gro.x: newfm.o $(NO_GRO_COMMON_OBJECTS)
+	$(CC) $(NO_GRO_LDFLAGS) -o $@ newfm.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
+	
+combinefm_no_gro.x: combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS)
+	$(CC) $(NO_GRO_LDFLAGS) -o $@ combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS)
+
+rangefinder_no_gro.x: rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS)
+	$(CC) $(NO_GRO_LDFLAGS) -o $@ rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS) 
+
+# Target objects
+
+mscg.o: mscg.cpp $(COMMON_SOURCE) range_finding.o
+	$(CC) $(NO_GRO_CFLAGS) -c mscg.cpp -o mscg.o $(NO_GRO_LIBS)
+
+newfm.o: newfm.cpp $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c newfm.cpp
+	
+combinefm.o: combinefm.cpp batch_fm_combination.h $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c combinefm.cpp
+
+rangefinder.o: rangefinder.cpp range_finding.h $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c rangefinder.cpp
+
+scalarfm.o: scalarfm.cpp $(COMMON_SOURCE)
+	$(CC) $(NO_GRO_CFLAGS) -c scalarfm.cpp
+
+batch_fm_combination.o: batch_fm_combination.cpp batch_fm_combination.h external_matrix_routines.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c batch_fm_combination.cpp
+
+control_input.o: control_input.cpp control_input.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c control_input.cpp
+
+geometry.o: geometry.cpp geometry.h
+	$(CC) $(NO_GRO_CFLAGS) -c geometry.cpp -DDIMENSION=$(DIMENSION)
+
+fm_output.o: fm_output.cpp fm_output.h force_computation.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c fm_output.cpp
+
+force_computation.o: force_computation.cpp force_computation.h interaction_model.h matrix.h trajectory_input.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c force_computation.cpp -DDIMENSION=$(DIMENSION)
+
+interaction_hashing.o: interaction_hashing.cpp interaction_hashing.h
+	$(CC) $(NO_GRO_CFLAGS) -c interaction_hashing.cpp
+
+interaction_model.o: interaction_model.cpp interaction_model.h control_input.h interaction_hashing.h topology.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c interaction_model.cpp -DDIMENSION=$(DIMENSION)
+
+matrix.o: matrix.cpp matrix.h control_input.h external_matrix_routines.h interaction_model.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c matrix.cpp -DDIMENSION=$(DIMENSION)
+
+misc.o: misc.cpp misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c misc.cpp
+
+range_finding.o: range_finding.cpp range_finding.h force_computation.h interaction_model.h matrix.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c range_finding.cpp -DDIMENSION=$(DIMENSION)
+
+splines.o: splines.cpp splines.h interaction_model.h
+	$(CC) $(NO_GRO_CFLAGS) -c splines.cpp -DDIMENSION=$(DIMENSION)
+
+topology.o: topology.cpp topology.h interaction_model.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c topology.cpp -DDIMENSION=$(DIMENSION)
+
+trajectory_input_no_gro.o: trajectory_input.cpp trajectory_input.h control_input.h misc.h
+	$(CC) $(NO_GRO_CFLAGS) -c trajectory_input.cpp -D"_exclude_gromacs=1" -o trajectory_input_no_gro.o
+
+# Other convenient commands
+clean:
+	rm *.[o]
+
+all: libmscg.a newfm_no_gro.x rangefinder_no_gro.x combinefm_no_gro.x
diff --git a/lib/mscg/README b/lib/mscg/README
index b73c8563cd..329eebba96 100755
--- a/lib/mscg/README
+++ b/lib/mscg/README
@@ -6,12 +6,11 @@ The MS-CG library is available at
 https://github.com/uchicago-voth/MSCG-release and was developed by
 Jacob Wagner in Greg Voth's group at the University of Chicago.
 
-This library requires a compiler with C++11 support (e.g., g++ v4.9+),
-LAPACK, and the GNU scientific library (GSL v 2.1+).
+This library requires a the GNU scientific library (GSL v 2.1+).
 
 You can type "make lib-mscg" from the src directory to see help on how
 to download and build this library via make commands, or you can do
-the same thing by typing "python Install.py" from within this
+the same thing by typing "python Install.py -m " from within this
 directory, or you can do it manually by following the instructions
 below.
 
@@ -21,17 +20,17 @@ You must perform the following steps yourself.
 
 1.  Download MS-CG at https://github.com/uchicago-voth/MSCG-release
     either as a tarball or via SVN, and unpack the tarball either in
-    this /lib/mscg directory or somewhere else on your system.
+    this lib/mscg directory or somewhere else on your system.
+
+2.  Ensure that you have GSL installed and a compiler with support for C++11.
 
-2.  Ensure that you have LAPACK and GSL (or Intel MKL) as well as a compiler
-    with support for C++11.
-    
 3.  Compile MS-CG from within its home directory using your makefile of choice:
-    % make -f Makefile."name" libmscg.a
-	It is recommended that you start with Makefile.g++_simple
-        for most machines
+    % make -f Makefile. libmscg.a
+    It is recommended that you start with Makefile.g++_simple for
+    most machines. There are also two Makefile with settings matching
+    the "mpi" and "serial" makefiles in the main LAMMPS folder.
 
-4.  There is no need to install MS-CG if you only wish 
+4.  There is no need to install MS-CG system-wide if you only wish
     to use it from LAMMPS.
 
 5.  Create two soft links in this dir (lib/mscg) to the MS-CG src
@@ -43,6 +42,9 @@ You must perform the following steps yourself.
       % ln -s /usr/local/include includelink
       % ln -s /usr/local/lib liblink
 
+6.  Copy a suitable Makefile.lammps. to Makefile.lammps or
+    copy Makefile.lammps.default to Makefile.lammps and edit as needed.
+
 -----------------
 
 When these steps are complete you can build LAMMPS with the MS-CG
diff --git a/lib/poems/Install.py b/lib/poems/Install.py
index 37041d2ea1..ffe709d44c 120000
--- a/lib/poems/Install.py
+++ b/lib/poems/Install.py
@@ -1 +1 @@
-Install.py
\ No newline at end of file
+../Install.py
\ No newline at end of file
diff --git a/lib/poems/Makefile.g++ b/lib/poems/Makefile.g++
index 54c897a22c..afcbc4a01d 100644
--- a/lib/poems/Makefile.g++
+++ b/lib/poems/Makefile.g++
@@ -68,7 +68,7 @@ OBJ =   $(SRC:.cpp=.o)
 # ------ SETTINGS ------
 
 CC =	        g++
-CCFLAGS =       -O -g -fPIC -Wall #-Wno-deprecated
+CCFLAGS =       -O3 -g -fPIC -Wall #-Wno-deprecated
 ARCHIVE =	ar
 ARCHFLAG =	-rc
 DEPFLAGS =      -M
diff --git a/lib/poems/Makefile.mingw32-cross b/lib/poems/Makefile.mingw32-cross
deleted file mode 100644
index 17e81b51f0..0000000000
--- a/lib/poems/Makefile.mingw32-cross
+++ /dev/null
@@ -1,110 +0,0 @@
-# *
-# *_________________________________________________________________________*
-# *      POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE     *
-# *      DESCRIPTION: SEE READ-ME                                           *
-# *      FILE NAME: Makefile                                                *
-# *      AUTHORS: See Author List                                           * 
-# *      GRANTS: See Grants List                                            *
-# *      COPYRIGHT: (C) 2005 by Authors as listed in Author's List          *
-# *      LICENSE: Please see License Agreement                              *
-# *      DOWNLOAD: Free at www.rpi.edu/~anderk5                             *
-# *      ADMINISTRATOR: Prof. Kurt Anderson                                 *
-# *                     Computational Dynamics Lab                          *
-# *                     Rensselaer Polytechnic Institute                    *
-# *                     110 8th St. Troy NY 12180                           * 
-# *      CONTACT:        anderk5@rpi.edu                                    *
-# *_________________________________________________________________________*/
-
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.empty
-
-# ------ FILES ------
-
-SRC_MAIN = workspace.cpp system.cpp poemsobject.cpp 
-INC_MAIN = workspace.h system.h poemsobject.h
-
-SRC_BODY =      body.cpp rigidbody.cpp particle.cpp inertialframe.cpp
-INC_BODY =      bodies.h body.h rigidbody.h particle.h inertialframe.h
-
-
-SRC_JOINT =     joint.cpp revolutejoint.cpp prismaticjoint.cpp sphericaljoint.cpp \
-    freebodyjoint.cpp body23joint.cpp mixedjoint.cpp
-INC_JOINT =     joints.h joint.h revolutejoint.h prismaticjoint.h sphericaljoint.h \
-    freebodyjoint.h body23joint.h mixedjoint.h
-
-SRC_POINT =     point.cpp fixedpoint.cpp
-INC_POINT =     points.h point.h fixedpoint.h
-
-SRC_SOLVE = solver.cpp  
-INC_SOLVE = solver.h  
-
-SRC_ORDERN = onsolver.cpp onfunctions.cpp onbody.cpp
-INC_ORDERN = onsolver.h onfunctions.h onbody.h
-
-SRC_MAT =       virtualmatrix.cpp matrix.cpp matrixfun.cpp mat3x3.cpp virtualcolmatrix.cpp \
-    colmatrix.cpp vect3.cpp virtualrowmatrix.cpp rowmatrix.cpp mat6x6.cpp vect6.cpp \
-    fastmatrixops.cpp colmatmap.cpp eulerparameters.cpp vect4.cpp norm.cpp mat4x4.cpp \
-    
-INC_MAT =       matrices.h virtualmatrix.h matrix.h matrixfun.h mat3x3.h virtualcolmatrix.h \
-    colmatrix.h vect3.h virtualrowmatrix.h rowmatrix.h mat6x6.h vect6.h \
-    fastmatrixops.h colmatmap.h eulerparameters.h vect4.h norm.h mat4x4.h 
-
-SRC_MISC = poemstreenode.cpp
-INC_MISC = poemslist.h poemstreenode.h poemstree.h poemsnodelib.h SystemProcessor.h defines.h POEMSChain.h
-
-SRC = $(SRC_MAIN) $(SRC_BODY) $(SRC_JOINT) $(SRC_POINT) $(SRC_SOLVE) $(SRC_ORDERN) $(SRC_MAT) $(SRC_MISC) 
-INC = $(INC_MAIN) $(INC_BODY) $(INC_JOINT) $(INC_POINT) $(INC_SOLVE) $(INC_ORDERN) $(INC_MAT) $(INC_MISC) 
-
-FILES = $(SRC) $(INC) Makefile Authors_List.txt Grants_List.txt POEMS_License.txt README Copyright_Notice
-
-# ------ DEFINITIONS ------
-
-DIR = Obj_mingw32/
-LIB = $(DIR)libpoems.a
-OBJ = $(SRC:%.cpp=$(DIR)%.o)
-
-# ------ SETTINGS ------
-
-CC =	        i686-w64-mingw32-g++
-CCFLAGS =	-O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64	\
-		-ffast-math -funroll-loops -finline-functions -fno-rtti	\
-		-fno-exceptions -fstrict-aliasing \
-		-Wall -W -Wno-uninitialized 
-ARCHIVE =	i686-w64-mingw32-ar
-ARCHFLAG =	-rcs
-DEPFLAGS =      -M
-LINK =         	i686-w64-mingw32-g++
-LINKFLAGS =	-O
-USRLIB =
-SYSLIB =
-
-# ------ MAKE PROCEDURE ------
-
-default: $(DIR) $(LIB)
-
-$(DIR):
-	-mkdir $(DIR)
-
-$(LIB): $(OBJ)
-	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ COMPILE RULES ------
-
-$(DIR)%.o:%.cpp
-	$(CC) $(CCFLAGS) -c $< -o $@
-
-# ------ DEPENDENCIES ------
-
-include .depend
-
-# ------ CLEAN ------
-
-clean:
-	-rm $(DIR)*.o $(DIR)*.d *~ $(LIB)
-
-tar:
-	-tar -cvf ../POEMS.tar $(FILES)
diff --git a/lib/poems/Makefile.mingw32-cross-mpi b/lib/poems/Makefile.mingw32-cross-mpi
deleted file mode 100644
index 1e35c5b461..0000000000
--- a/lib/poems/Makefile.mingw32-cross-mpi
+++ /dev/null
@@ -1,13 +0,0 @@
-# -*- makefile -*- wrapper for non-MPI libraries
-
-SHELL=/bin/sh
-
-all:
-	$(MAKE) $(MFLAGS) mingw32-cross
-	-rm -f Obj_mingw32-mpi
-	ln -s Obj_mingw32 Obj_mingw32-mpi
-
-clean:
-	$(MAKE) $(MFLAGS) clean-mingw32-cross
-	-rm -f Obj_mingw32-mpi
-
diff --git a/lib/poems/Makefile.mingw64-cross-mpi b/lib/poems/Makefile.mingw64-cross-mpi
deleted file mode 100644
index ca6f4a6d43..0000000000
--- a/lib/poems/Makefile.mingw64-cross-mpi
+++ /dev/null
@@ -1,13 +0,0 @@
-# -*- makefile -*- wrapper for non-MPI libraries
-
-SHELL=/bin/sh
-
-all:
-	$(MAKE) $(MFLAGS) mingw64-cross
-	-rm -f Obj_mingw64-mpi
-	ln -s Obj_mingw64 Obj_mingw64-mpi
-
-clean:
-	$(MAKE) $(MFLAGS) clean-mingw64-cross
-	-rm -f Obj_mingw64-mpi
-
diff --git a/lib/poems/Makefile.mingw64-cross b/lib/poems/Makefile.mpi
similarity index 86%
rename from lib/poems/Makefile.mingw64-cross
rename to lib/poems/Makefile.mpi
index 2df43dea94..0f0546419c 100644
--- a/lib/poems/Makefile.mingw64-cross
+++ b/lib/poems/Makefile.mpi
@@ -62,40 +62,31 @@ FILES = $(SRC) $(INC) Makefile Authors_List.txt Grants_List.txt POEMS_License.tx
 
 # ------ DEFINITIONS ------
 
-DIR = Obj_mingw64/
-LIB = $(DIR)libpoems.a
-OBJ = $(SRC:%.cpp=$(DIR)%.o)
+LIB = libpoems.a
+OBJ =   $(SRC:.cpp=.o)
 
 # ------ SETTINGS ------
 
-CC =	        x86_64-w64-mingw32-g++
-CCFLAGS =	-O2 -march=core2 -mtune=core2 -msse2 -mpc64	\
-		-ffast-math -funroll-loops -finline-functions -fno-rtti	\
-		-fno-exceptions -fstrict-aliasing \
-		-Wall -W -Wno-uninitialized 
-ARCHIVE =	x86_64-w64-mingw32-ar
-ARCHFLAG =	-rcs
+CC =	        mpicxx
+CCFLAGS =       -O3 -g -fPIC -Wall #-Wno-deprecated
+ARCHIVE =	ar
+ARCHFLAG =	-rc
 DEPFLAGS =      -M
-LINK =         	x86_64-w64-mingw32-g++
+LINK =         	mpicxx
 LINKFLAGS =	-O
 USRLIB =
 SYSLIB =
 
 # ------ MAKE PROCEDURE ------
 
-default: $(DIR) $(LIB)
-
-$(DIR):
-	-mkdir $(DIR)
-
-$(LIB): $(OBJ)
+lib: 	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ COMPILE RULES ------
 
-$(DIR)%.o:%.cpp
-	$(CC) $(CCFLAGS) -c $< -o $@
+%.o:%.cpp
+	$(CC) $(CCFLAGS) -c $<
 
 # ------ DEPENDENCIES ------
 
@@ -104,7 +95,7 @@ include .depend
 # ------ CLEAN ------
 
 clean:
-	-rm $(DIR)*.o $(DIR)*.d *~ $(LIB)
+	-rm *.o *.d *~ $(LIB)
 
 tar:
 	-tar -cvf ../POEMS.tar $(FILES)
diff --git a/lib/poems/Makefile.serial b/lib/poems/Makefile.serial
new file mode 120000
index 0000000000..9d7bb000f9
--- /dev/null
+++ b/lib/poems/Makefile.serial
@@ -0,0 +1 @@
+Makefile.g++
\ No newline at end of file
diff --git a/lib/poems/poemsobject.cpp b/lib/poems/poemsobject.cpp
index 4a5f903fca..7c3f1ca872 100644
--- a/lib/poems/poemsobject.cpp
+++ b/lib/poems/poemsobject.cpp
@@ -21,7 +21,7 @@
 
 POEMSObject::POEMSObject(){
   name = 0;
-  ChangeName("unnamed");
+  ChangeName((const char*)"unnamed");
   ID = -1;
 }
 
@@ -29,7 +29,7 @@ POEMSObject::~POEMSObject(){
   delete [] name;
 }
 
-void POEMSObject::ChangeName(char* newname){
+void POEMSObject::ChangeName(const char* newname){
   delete [] name;
   name = new char[strlen(newname)+1];
   strcpy(name,newname);
diff --git a/lib/poems/poemsobject.h b/lib/poems/poemsobject.h
index d898ab3c66..63b2915638 100644
--- a/lib/poems/poemsobject.h
+++ b/lib/poems/poemsobject.h
@@ -26,7 +26,7 @@ class POEMSObject {
 public: 
   POEMSObject();
   virtual ~POEMSObject();
-  void ChangeName(char* newname);
+  void ChangeName(const char* newname);
   char* GetName();
   int GetID();
   void SetID(int id);
diff --git a/lib/qmmm/Install.py b/lib/qmmm/Install.py
index 37041d2ea1..ffe709d44c 120000
--- a/lib/qmmm/Install.py
+++ b/lib/qmmm/Install.py
@@ -1 +1 @@
-Install.py
\ No newline at end of file
+../Install.py
\ No newline at end of file
diff --git a/lib/qmmm/Makefile.mpi b/lib/qmmm/Makefile.mpi
new file mode 100644
index 0000000000..590b1047f8
--- /dev/null
+++ b/lib/qmmm/Makefile.mpi
@@ -0,0 +1,66 @@
+# -*- Makefile -*- for coupling LAMMPS to PWscf for QM/MM molecular dynamics
+
+# this file will be copied to Makefile.lammps
+EXTRAMAKE = Makefile.lammps.empty
+
+# top level directory of Quantum ESPRESSO 5.4.1 or later
+QETOPDIR=$(HOME)/compile/espresso
+
+# import compiler settings from Quantum ESPRESSO
+sinclude $(QETOPDIR)/make.sys
+
+# FLAGS for c++ OpenMPI 1.8.8 or later when QE was compiled with GNU Fortran 4.x
+MPICXX=mpicxx
+MPICXXFLAGS= -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -O2 -g -fPIC\
+	-I../../src -I$(QETOPDIR)/COUPLE/include
+MPILIBS=-fopenmp -lgfortran -ldl -ljpeg -lpng -lz -lmpi_mpifh -lmpi
+
+# location of required libraries
+# part 1: hi-level libraries for building pw.x
+PWOBJS = \
+$(QETOPDIR)/COUPLE/src/libqecouple.a \
+$(QETOPDIR)/PW/src/libpw.a \
+$(QETOPDIR)/Modules/libqemod.a
+# part 2: lo-level libraries for all of Q-E
+LIBOBJS = \
+$(QETOPDIR)/FFTXlib/libqefft.a \
+$(QETOPDIR)/LAXlib/libqela.a   \
+$(QETOPDIR)/clib/clib.a   \
+$(QETOPDIR)/iotk/src/libiotk.a
+
+# part 3: add-on libraries and main library for LAMMPS
+sinclude ../../src/Makefile.package
+LAMMPSCFG = mpi
+LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a
+
+# part 4: local QM/MM library and progams
+SRC=pwqmmm.c libqmmm.c
+OBJ=$(SRC:%.c=%.o)
+
+
+default: libqmmm.a
+
+all : tldeps libqmmm.a pwqmmm.x
+
+pwqmmm.x : pwqmmm.o $(OBJ) $(PWOBJS) $(LIBOBJS) $(LAMMPSLIB)
+	$(MPICXX) $(LDFLAGS) -o $@ $^ $(PKG_PATH) $(PKG_LIB) $(MPILIBS) $(LIBS)
+
+libqmmm.a: libqmmm.o
+	$(AR) $(ARFLAGS) $@ $^
+	@cp $(EXTRAMAKE) Makefile.lammps
+
+%.o: %.c
+	$(MPICXX) -c $(LAMMPSFLAGS) $(MPICXXFLAGS) $< -o $@
+
+tldeps:
+	( cd $(QETOPDIR) ; $(MAKE) $(MFLAGS) couple || exit 1)
+	$(MAKE) -C ../../src $(MFLAGS) $(LAMMPSCFG)
+	$(MAKE) -C ../../src $(MFLAGS) mode=lib $(LAMMPSCFG)
+
+clean :
+	-rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L
+
+# explicit dependencies
+
+pwqmmm.o: pwqmmm.c libqmmm.h
+libqmmm.o: libqmmm.c libqmmm.h
diff --git a/lib/qmmm/Makefile.serial b/lib/qmmm/Makefile.serial
new file mode 100644
index 0000000000..f091482792
--- /dev/null
+++ b/lib/qmmm/Makefile.serial
@@ -0,0 +1,66 @@
+# -*- Makefile -*- for coupling LAMMPS to PWscf for QM/MM molecular dynamics
+
+# this file will be copied to Makefile.lammps
+EXTRAMAKE = Makefile.lammps.empty
+
+# top level directory of Quantum ESPRESSO 5.4.1 or later
+QETOPDIR=$(HOME)/compile/espresso
+
+# import compiler settings from Quantum ESPRESSO
+sinclude $(QETOPDIR)/make.sys
+
+# FLAGS for GNU c++ with STUBS. non-functional for real coupling
+MPICXX=g++
+MPICXXFLAGS= -I../../src/STUBS -O2 -g -fPIC\
+	-I../../src -I$(QETOPDIR)/COUPLE/include
+MPILIBS=-fopenmp -lgfortran -ldl -ljpeg -lpng -lz -lmpi_mpifh -lmpi
+
+# location of required libraries
+# part 1: hi-level libraries for building pw.x
+PWOBJS = \
+$(QETOPDIR)/COUPLE/src/libqecouple.a \
+$(QETOPDIR)/PW/src/libpw.a \
+$(QETOPDIR)/Modules/libqemod.a
+# part 2: lo-level libraries for all of Q-E
+LIBOBJS = \
+$(QETOPDIR)/FFTXlib/libqefft.a \
+$(QETOPDIR)/LAXlib/libqela.a   \
+$(QETOPDIR)/clib/clib.a   \
+$(QETOPDIR)/iotk/src/libiotk.a
+
+# part 3: add-on libraries and main library for LAMMPS
+sinclude ../../src/Makefile.package
+LAMMPSCFG = mpi
+LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a
+
+# part 4: local QM/MM library and progams
+SRC=pwqmmm.c libqmmm.c
+OBJ=$(SRC:%.c=%.o)
+
+
+default: libqmmm.a
+
+all : tldeps libqmmm.a pwqmmm.x
+
+pwqmmm.x : pwqmmm.o $(OBJ) $(PWOBJS) $(LIBOBJS) $(LAMMPSLIB)
+	$(MPICXX) $(LDFLAGS) -o $@ $^ $(PKG_PATH) $(PKG_LIB) $(MPILIBS) $(LIBS)
+
+libqmmm.a: libqmmm.o
+	$(AR) $(ARFLAGS) $@ $^
+	@cp $(EXTRAMAKE) Makefile.lammps
+
+%.o: %.c
+	$(MPICXX) -c $(LAMMPSFLAGS) $(MPICXXFLAGS) $< -o $@
+
+tldeps:
+	( cd $(QETOPDIR) ; $(MAKE) $(MFLAGS) couple || exit 1)
+	$(MAKE) -C ../../src $(MFLAGS) $(LAMMPSCFG)
+	$(MAKE) -C ../../src $(MFLAGS) mode=lib $(LAMMPSCFG)
+
+clean :
+	-rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L
+
+# explicit dependencies
+
+pwqmmm.o: pwqmmm.c libqmmm.h
+libqmmm.o: libqmmm.c libqmmm.h
diff --git a/lib/quip/.gitignore b/lib/quip/.gitignore
new file mode 100644
index 0000000000..d6797a67fe
--- /dev/null
+++ b/lib/quip/.gitignore
@@ -0,0 +1 @@
+/QUIP
diff --git a/lib/quip/Makefile.lammps b/lib/quip/Makefile.lammps
index 19ff20b073..e471d3f6f4 100644
--- a/lib/quip/Makefile.lammps
+++ b/lib/quip/Makefile.lammps
@@ -1,17 +1,26 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-# include ${QUIP_ROOT}/Makefiles/Makefile.${QUIP_ARCH}
-
-F95=$(shell egrep 'F95[ ]*=' ${QUIP_ROOT}/arch/Makefile.${QUIP_ARCH} | sed 's/.*F95[ ]*=[ ]*//')
+# try to guess settings assuming there is a configured QUIP git checkout inside the lib/quip directory
+QUIPDIR=$(abspath ../../lib/quip/QUIP)
+ifeq (${QUIP_ROOT},)
+  QUIP_ROOT=$(shell test -d $(QUIPDIR) && echo $(QUIPDIR))
+  ifeq (${QUIP_ARCH},)
+    QUIP_ARCH=$(notdir $(wildcard $(QUIP_ROOT)/build/*))
+  endif
+else
+# uncomment and set manually or set the corresponding environment variables
+#  QUIP_ROOT=
+#  QUIP_ARCH=
+endif
 
 ifeq (${QUIP_ROOT},)
-$(error Environment variable QUIP_ROOT must be set.)
+$(error Environment or make variable QUIP_ROOT must be set.)
 endif
-
 ifeq (${QUIP_ARCH},)
-$(error Environment variable QUIP_ARCH must be set.)
+$(error Environment or make variable QUIP_ARCH must be set.)
 endif
 
+F95=$(shell egrep 'F95[ ]*=' ${QUIP_ROOT}/arch/Makefile.${QUIP_ARCH} | sed 's/.*F95[ ]*=[ ]*//')
 include ${QUIP_ROOT}/build/${QUIP_ARCH}/Makefile.inc
 include ${QUIP_ROOT}/Makefile.rules
 
@@ -28,3 +37,4 @@ $(error fortran compiler >>${F95}<< not recognised. Edit lib/quip/Makefile.lammp
 endif
 
 quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH}
+
diff --git a/lib/quip/README b/lib/quip/README
index 94039cfa17..e6cc3903bd 100644
--- a/lib/quip/README
+++ b/lib/quip/README
@@ -17,7 +17,7 @@ Building LAMMPS with QUIP support:
 1) Building QUIP
 1.1) Obtaining QUIP
 
-The most current release of QUIP can be obtained from github: 
+The most current release of QUIP can be obtained from github:
 
 $ git clone https://github.com/libAtoms/QUIP.git QUIP
 
@@ -59,7 +59,7 @@ necessary libraries will be built.
 for example:
 
 $ cd QUIP
-$ export QUIP_ROOT=/path/to/QUIP
+$ export QUIP_ROOT=${PWD}
 $ export QUIP_ARCH=linux_x86_64_gfortran
 $ make config
 $ make libquip
@@ -70,21 +70,32 @@ to run a test suite.
 
 2) Building LAMMPS
 
-LAMMPS is now shipped with the interface necessary to use QUIP potentials, but
-it should be enabled first. Enter the LAMMPS directory:
+Edit Makefile.lammps in the lib/quip folder, if necessary.  If you
+have cloned, configured, and built QUIP inside this folder, QUIP_ROOT
+and QUIP_ARCH should be autodetected, even without having to set
+the environment variables.  Otherwise export the environment variables
+as shown above or edit Makefile.lammps
+
+LAMMPS ships with a user package containing the interface necessary
+to use QUIP potentials, but it needs to be added to the compilation
+first. To do that, enter the LAMMPS source directory and type:
 
-$ cd LAMMPS
-$ cd src
 $ make yes-user-quip
 
 2.2) Build LAMMPS according to the instructions on the LAMMPS website.
 
-3) There are two example sets in examples/USER/quip:
+3) There are three example sets in examples/USER/quip:
 
 - a set of input files to compute the energy of an 8-atom cubic
   diamond cell of silicon with the Stillinger-Weber potential. Use
   this to benchmark that the interface is working correctly.
 
+- a set of input files demonstrating the use of the QUIP pair style
+  for a molecular system with pair style hybrid/overlay and different
+  exclusion settings for different pair styles. This input is
+  for DEMONSTRATION purposes only, and does not simulate a physically
+  meaningful system.
+
 - a set of input files to demonstrate how GAP potentials are specified
   in a LAMMPS input file to run a short MD. The GAP parameter file
   gap_example.xml is intended for TESTING purposes only. Potentials can be
diff --git a/lib/reax/Install.py b/lib/reax/Install.py
index 37041d2ea1..ffe709d44c 120000
--- a/lib/reax/Install.py
+++ b/lib/reax/Install.py
@@ -1 +1 @@
-Install.py
\ No newline at end of file
+../Install.py
\ No newline at end of file
diff --git a/lib/reax/Makefile.gfortran b/lib/reax/Makefile.gfortran
index b2b16fcc57..ab42301688 100644
--- a/lib/reax/Makefile.gfortran
+++ b/lib/reax/Makefile.gfortran
@@ -28,7 +28,7 @@ OBJ =   $(SRC:.F=.o)
 # ------ SETTINGS ------
 
 F90 =           gfortran
-F90FLAGS =      -O -fPIC -fno-second-underscore
+F90FLAGS =      -O3 -fPIC -fno-second-underscore
 ARCHIVE =	ar
 ARCHFLAG =	-rc
 USRLIB =
diff --git a/lib/reax/Makefile.lammps.empty b/lib/reax/Makefile.lammps.empty
new file mode 100644
index 0000000000..758755f3c8
--- /dev/null
+++ b/lib/reax/Makefile.lammps.empty
@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+reax_SYSINC =
+reax_SYSLIB = 
+reax_SYSPATH =
diff --git a/lib/reax/Makefile.mpi b/lib/reax/Makefile.mpi
new file mode 100644
index 0000000000..142f7e9bc6
--- /dev/null
+++ b/lib/reax/Makefile.mpi
@@ -0,0 +1,51 @@
+# *
+# *_________________________________________________________________________*
+# *      Fortran Library for Reactive Force Field                           *
+# *      DESCRIPTION: SEE READ-ME                                           *
+# *      FILE NAME: Makefile                                                *
+# *      CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL)        *
+# *                            and Greg Wagner(SNL)                         * 
+# *      CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov *
+# *_________________________________________________________________________*/
+
+SHELL = /bin/sh
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.empty
+
+# ------ FILES ------
+
+SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F
+
+HEADERFILES = reax_defs.h *.blk 
+
+# ------ DEFINITIONS ------
+
+LIB = libreax.a
+OBJ =   $(SRC:.F=.o)
+
+# ------ SETTINGS ------
+
+F90 =           mpifort
+F90FLAGS =      -O3 -fPIC
+ARCHIVE =	ar
+ARCHFLAG =	-rc
+USRLIB =
+SYSLIB =
+
+# ------ MAKE PROCEDURE ------
+
+lib: 	$(OBJ)
+	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
+	@cp $(EXTRAMAKE) Makefile.lammps
+
+# ------ COMPILE RULES ------
+
+%.o:%.F $(HEADERFILES)
+	$(F90) $(F90FLAGS) -c $<
+
+# ------ CLEAN ------
+
+clean:
+	-rm *.o $(LIB)
diff --git a/lib/reax/Makefile.serial b/lib/reax/Makefile.serial
new file mode 120000
index 0000000000..c52fbcb986
--- /dev/null
+++ b/lib/reax/Makefile.serial
@@ -0,0 +1 @@
+Makefile.gfortran
\ No newline at end of file
diff --git a/lib/reax/reax_charges.F b/lib/reax/reax_charges.F
index 5a884d82c6..5815501a29 100644
--- a/lib/reax/reax_charges.F
+++ b/lib/reax/reax_charges.F
@@ -78,7 +78,7 @@ c$$$      end if
       SWC3= 140.0D0*(SWA3*SWB+3.0D0*SWA2*SWB2+SWA*SWB3)/D7
       SWC2=-210.0D0*(SWA3*SWB2+SWA2*SWB3)/D7
       SWC1= 140.0D0*SWA3*SWB3/D7
-      SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2+
+      SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2-
      $7.0D0*SWA*SWB3*SWB3+SWB3*SWB3*SWB)/D7
  
       return
diff --git a/lib/smd/.gitignore b/lib/smd/.gitignore
new file mode 100644
index 0000000000..4ab7a789ec
--- /dev/null
+++ b/lib/smd/.gitignore
@@ -0,0 +1,5 @@
+# ignore these entries with git
+/eigen.tar.gz
+/eigen-eigen-*
+/includelink
+/eigen3
diff --git a/lib/smd/Install.py b/lib/smd/Install.py
index dc0a3187ce..9247cb449b 100644
--- a/lib/smd/Install.py
+++ b/lib/smd/Install.py
@@ -3,42 +3,90 @@
 # Install.py tool to download, unpack, and point to the Eigen library
 # used to automate the steps described in the README file in this dir
 
-import sys,os,re,glob,commands
+from __future__ import print_function
+import sys,os,re,glob,subprocess
 
 # help message
 
 help = """
-Syntax: python Install.py -h hpath hdir -g -l
-  specify one or more options, order does not matter
-  -h = set home dir of Eigen to be hpath/hdir
-       hpath can be full path, contain '~' or '.' chars
-       default hpath = . = lib/smd
-       default hdir = "ee" = what tarball unpacks to (eigen-eigen-*)
-  -g = grab (download) tarball from http://eigen.tuxfamily.org website
-       unpack it to hpath/hdir
-       hpath must already exist
-       if hdir already exists, it will be deleted before unpack
-  -l = create softlink (includelink) in lib/smd to Eigen src dir
+Syntax from src dir: make lib-smd args="-b"
+                 or: make lib-smd args="-p /usr/include/eigen3"
+
+Syntax from lib dir: python Install.py -b
+                 or: python Install.py -p /usr/include/eigen3"
+                 or: python Install.py -v 3.3.4 -b
+
+specify one or more options, order does not matter
+
+  -b = download and unpack/configure the Eigen library
+  -p = specify folder holding an existing installation of Eigen
+  -v = set version of Eigen library to download and set up (default = 3.3.4)
+
+
+Example:
+
+make lib-smd args="-b"   # download/build in default lib/smd/eigen-eigen-*
+make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3
 """
 
 # settings
 
-url = "http://bitbucket.org/eigen/eigen/get/3.3.3.tar.gz"
+version = '3.3.4'
 tarball = "eigen.tar.gz"
 
 # print error message or help
 
 def error(str=None):
-  if not str: print help
-  else: print "ERROR",str
+  if not str: print(help)
+  else: print("ERROR",str)
   sys.exit()
 
 # expand to full path name
 # process leading '~' or relative path
-  
+
 def fullpath(path):
   return os.path.abspath(os.path.expanduser(path))
-  
+
+def which(program):
+  def is_exe(fpath):
+    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
+
+  fpath, fname = os.path.split(program)
+  if fpath:
+    if is_exe(program):
+      return program
+  else:
+    for path in os.environ["PATH"].split(os.pathsep):
+      path = path.strip('"')
+      exe_file = os.path.join(path, program)
+      if is_exe(exe_file):
+        return exe_file
+
+  return None
+
+def geturl(url,fname):
+  success = False
+
+  if which('curl') != None:
+    cmd = 'curl -L -o "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success and which('wget') != None:
+    cmd = 'wget -O "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success:
+    error("Failed to download source code with 'curl' or 'wget'")
+  return
+
 # parse args
 
 args = sys.argv[1:]
@@ -46,58 +94,65 @@ nargs = len(args)
 if nargs == 0: error()
 
 homepath = "."
-homedir = "ee"
+homedir = "eigen3"
 
-grabflag = 0
-linkflag = 0
+buildflag = False
+pathflag = False
+linkflag = True
 
 iarg = 0
 while iarg < nargs:
-  if args[iarg] == "-h":
-    if iarg+3 > nargs: error()
-    homepath = args[iarg+1]
-    homedir = args[iarg+2]
-    iarg += 3
-  elif args[iarg] == "-g":
-    grabflag = 1
-    iarg += 1
-  elif args[iarg] == "-l":
-    linkflag = 1
+  if args[iarg] == "-v":
+    if iarg+2 > nargs: error()
+    version = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-p":
+    if iarg+2 > nargs: error()
+    eigenpath = fullpath(args[iarg+1])
+    pathflag = True
+    iarg += 2
+  elif args[iarg] == "-b":
+    buildflag = True
     iarg += 1
   else: error()
 
 homepath = fullpath(homepath)
-if not os.path.isdir(homepath): error("Eigen path does not exist")
+
+if (pathflag):
+  if not os.path.isdir(eigenpath): error("Eigen path does not exist")
+
+if (buildflag and pathflag):
+    error("Cannot use -b and -p flag at the same time")
+
+if (not buildflag and not pathflag):
+    error("Have to use either -b or -p flag")
 
 # download and unpack Eigen tarball
-# glob to find name of dir it unpacks to
+# use glob to find name of dir it unpacks to
 
-if grabflag:
-  print "Downloading Eigen ..."
-  cmd = "curl -L %s > %s/%s" % (url,homepath,tarball)
-  print cmd
-  print commands.getoutput(cmd)
+if buildflag:
+  print("Downloading Eigen ...")
+  url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
+  geturl(url,"%s/%s" % (homepath,tarball))
 
-  print "Unpacking Eigen tarball ..."
+  print("Unpacking Eigen tarball ...")
   edir = glob.glob("%s/eigen-eigen-*" % homepath)
   for one in edir:
-    if os.path.isdir(one): commands.getoutput("rm -rf %s" % one)
-  cmd = "cd %s; tar zxvf %s" % (homepath,tarball)
-  commands.getoutput(cmd)
-  if homedir != "ee":
-    if os.path.exists(homedir): commands.getoutput("rm -rf %s" % homedir)
-    edir = glob.glob("%s/eigen-eigen-*" % homepath)
-    os.rename(edir[0],"%s/%s" % (homepath,homedir))
+    if os.path.isdir(one):
+      subprocess.check_output('rm -rf "%s"' % one,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarball)
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  edir = glob.glob("%s/eigen-eigen-*" % homepath)
+  os.rename(edir[0],"%s/%s" % (homepath,homedir))
+  os.remove(tarball)
 
 # create link in lib/smd to Eigen src dir
 
 if linkflag:
-  print "Creating link to Eigen files"
+  print("Creating link to Eigen files")
   if os.path.isfile("includelink") or os.path.islink("includelink"):
     os.remove("includelink")
-  if homedir == "ee":
-    edir = glob.glob("%s/eigen-eigen-*" % homepath)
-    linkdir = edir[0]
+  if pathflag: linkdir = eigenpath
   else: linkdir = "%s/%s" % (homepath,homedir)
-  cmd = "ln -s %s includelink" % linkdir
-  commands.getoutput(cmd)
+  cmd = 'ln -s "%s" includelink' % linkdir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
diff --git a/lib/smd/Makefile.lammps b/lib/smd/Makefile.lammps
index 7bbf3924ef..6951a1394c 100644
--- a/lib/smd/Makefile.lammps
+++ b/lib/smd/Makefile.lammps
@@ -1,5 +1,5 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-user-smd_SYSINC = 
+user-smd_SYSINC = -I../../lib/includelink/eigen3
 user-smd_SYSLIB = 
 user-smd_SYSPATH = 
diff --git a/lib/voronoi/.gitignore b/lib/voronoi/.gitignore
new file mode 100644
index 0000000000..6ca01c094f
--- /dev/null
+++ b/lib/voronoi/.gitignore
@@ -0,0 +1,4 @@
+# files to ignore
+/liblink
+/includelink
+/voro++-*
diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py
index 7d847183b3..f40eb53bc6 100644
--- a/lib/voronoi/Install.py
+++ b/lib/voronoi/Install.py
@@ -3,25 +3,29 @@
 # Install.py tool to download, unpack, build, and link to the Voro++ library
 # used to automate the steps described in the README file in this dir
 
-import sys,os,re,urllib,commands
+from __future__ import print_function
+import sys,os,re,subprocess
 
 # help message
 
 help = """
-Syntax: python Install.py -v version -h hpath hdir -g -b -l
-  specify one or more options, order does not matter
-  -v = version of Voro++ to download and build
-       default version = voro++-0.4.6 (current as of Jan 2015)
-  -h = set home dir of Voro++ to be hpath/hdir
-       hpath can be full path, contain '~' or '.' chars
-       default hpath = . = lib/voronoi
-       default hdir = voro++-0.4.6 = what tarball unpacks to
-  -g = grab (download) tarball from math.lbl.gov/voro++ website
-       unpack it to hpath/hdir
-       hpath must already exist
-       if hdir already exists, it will be deleted before unpack
-  -b = build Voro++ library in its src dir
-  -l = create 2 softlinks (includelink,liblink) in lib/voronoi to Voro++ src dir
+Syntax from src dir: make lib-voronoi args="-b"
+                 or: make lib-voronoi args="-p /usr/local/voro++-0.4.6"
+                 or: make lib-voronoi args="-b -v voro++-0.4.6"
+Syntax from lib dir: python Install.py -b -v voro++-0.4.6
+                 or: python Install.py -b
+                 or: python Install.py -p /usr/local/voro++-0.4.6
+
+specify one or more options, order does not matter
+
+  -b = download and build the Voro++ library
+  -p = specify folder of existing Voro++ installation
+  -v = set version of Voro++ to download and build (default voro++-0.4.6)
+
+Example:
+
+make lib-voronoi args="-b"   # download/build in lib/voronoi/voro++-0.4.6
+make lib-voronoi args="-p $HOME/voro++-0.4.6" # use existing Voro++ installation in $HOME/voro++-0.4.6
 """
 
 # settings
@@ -32,16 +36,56 @@ url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
 # print error message or help
 
 def error(str=None):
-  if not str: print help
-  else: print "ERROR",str
+  if not str: print(help)
+  else: print("ERROR",str)
   sys.exit()
 
 # expand to full path name
 # process leading '~' or relative path
-  
+
 def fullpath(path):
   return os.path.abspath(os.path.expanduser(path))
-  
+
+def which(program):
+  def is_exe(fpath):
+    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
+
+  fpath, fname = os.path.split(program)
+  if fpath:
+    if is_exe(program):
+      return program
+  else:
+    for path in os.environ["PATH"].split(os.pathsep):
+      path = path.strip('"')
+      exe_file = os.path.join(path, program)
+      if is_exe(exe_file):
+        return exe_file
+
+  return None
+
+def geturl(url,fname):
+  success = False
+
+  if which('curl') != None:
+    cmd = 'curl -L -o "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success and which('wget') != None:
+    cmd = 'wget -O "%s" %s' % (fname,url)
+    try:
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      success = True
+    except subprocess.CalledProcessError as e:
+      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
+
+  if not success:
+    error("Failed to download source code with 'curl' or 'wget'")
+  return
+
 # parse args
 
 args = sys.argv[1:]
@@ -51,9 +95,9 @@ if nargs == 0: error()
 homepath = "."
 homedir = version
 
-grabflag = 0
-buildflag = 0
-linkflag = 0
+buildflag = False
+pathflag = False
+linkflag = True
 
 iarg = 0
 while iarg < nargs:
@@ -61,58 +105,65 @@ while iarg < nargs:
     if iarg+2 > nargs: error()
     version = args[iarg+1]
     iarg += 2
-  elif args[iarg] == "-h":
-    if iarg+3 > nargs: error()
-    homepath = args[iarg+1]
-    homedir = args[iarg+2]
-    iarg += 3
-  elif args[iarg] == "-g":
-    grabflag = 1
-    iarg += 1
+  elif args[iarg] == "-p":
+    if iarg+2 > nargs: error()
+    voropath = fullpath(args[iarg+1])
+    pathflag = True
+    iarg += 2
   elif args[iarg] == "-b":
-    buildflag = 1
-    iarg += 1
-  elif args[iarg] == "-l":
-    linkflag = 1
+    buildflag = True
     iarg += 1
   else: error()
 
 homepath = fullpath(homepath)
-if not os.path.isdir(homepath): error("Voro++ path does not exist")
-homedir = "%s/%s" % (homepath,homedir)
+homedir = "%s/%s" % (homepath,version)
+
+if (pathflag):
+    if not os.path.isdir(voropath): error("Voro++ path does not exist")
+    homedir = voropath
+
+if (buildflag and pathflag):
+    error("Cannot use -b and -p flag at the same time")
+
+if (not buildflag and not pathflag):
+    error("Have to use either -b or -p flag")
 
 # download and unpack Voro++ tarball
 
-if grabflag:
-  print "Downloading Voro++ ..."
-  urllib.urlretrieve(url,"%s/%s.tar.gz" % (homepath,version))
-  
-  print "Unpacking Voro++ tarball ..."
+if buildflag:
+  print("Downloading Voro++ ...")
+  geturl(url,"%s/%s.tar.gz" % (homepath,version))
+
+  print("Unpacking Voro++ tarball ...")
   if os.path.exists("%s/%s" % (homepath,version)):
-    commands.getoutput("rm -rf %s/%s" % (homepath,version))
-  cmd = "cd %s; tar zxvf %s.tar.gz" % (homepath,version)
-  commands.getoutput(cmd)
+    cmd = 'rm -rf "%s/%s"' % (homepath,version)
+    subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version)
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  os.remove("%s/%s.tar.gz" % (homepath,version))
   if os.path.basename(homedir) != version:
-    if os.path.exists(homedir): commands.getoutput("rm -rf %s" % homedir)
+    if os.path.exists(homedir):
+      cmd = 'rm -rf "%s"' % homedir
+      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
     os.rename("%s/%s" % (homepath,version),homedir)
 
 # build Voro++
 
 if buildflag:
-  print "Building Voro++ ..."
-  cmd = "cd %s; make" % homedir
-  txt = commands.getoutput(cmd)
-  print txt
+  print("Building Voro++ ...")
+  cmd = 'cd "%s"; make CXX=g++ CFLAGS="-fPIC -O3"' % homedir
+  txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  print(txt.decode('UTF-8'))
 
 # create 2 links in lib/voronoi to Voro++ src dir
 
 if linkflag:
-  print "Creating links to Voro++ include and lib files"
+  print("Creating links to Voro++ include and lib files")
   if os.path.isfile("includelink") or os.path.islink("includelink"):
     os.remove("includelink")
   if os.path.isfile("liblink") or os.path.islink("liblink"):
     os.remove("liblink")
-  cmd = "ln -s %s/src includelink" % homedir
-  commands.getoutput(cmd)
-  cmd = "ln -s %s/src liblink" % homedir
-  commands.getoutput(cmd)
+  cmd = 'ln -s "%s/src" includelink' % homedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+  cmd = 'ln -s "%s/src" liblink' % homedir
+  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
diff --git a/lib/voronoi/README b/lib/voronoi/README
index 9863632be0..9c20eff813 100644
--- a/lib/voronoi/README
+++ b/lib/voronoi/README
@@ -21,8 +21,8 @@ Instructions:
     tarball either in this /lib/voronoi directory
     or somewhere else on your system.
 
-2.  compile Voro++ from within its home directory
-    % make 
+2.  Compile Voro++ from within its home directory
+    % make
 
 3.  There is no need to install Voro++ if you only wish
     to use it from LAMMPS.  You can install it if you
diff --git a/potentials/BN.extep b/potentials/BN.extep
new file mode 100644
index 0000000000..8732ada84b
--- /dev/null
+++ b/potentials/BN.extep
@@ -0,0 +1,109 @@
+# DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017)
+
+# B and N mixture, parameterized for ExTeP potential
+
+# ExTeP parameters for various elements and mixtures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
+#   other quantities are unitless
+
+# format of a single entry (one or more lines):
+#I  J   K   m, gamma*, lambda3, c,         d,         h,      n,         gamma,      lambda2,   B,            R,   D,   lambda1,   A
+B   B   B   3  1.0     0.0      26617.3000 141.2000  -0.1300  1.1422470  0.01498959  2.5211820  2768.7363631  2.0  0.2  2.6857244  3376.3350735
+N   N   N   3  1.0     0.0         23.5000   3.7500  -0.4000  0.6650000  0.01925100  2.6272721  2563.5603417  2.0  0.2  2.8293093  2978.9527928
+B   B   N   3  1.0     0.0      26617.3000 141.2000  -0.1300  1.1422470  0.01498959  2.5211820  2768.7363631  2.0  0.2  2.6857244  3376.3350735
+N   N   B   3  1.0     0.0         23.5000   3.7500  -0.4000  0.6650000  0.01925100  2.6272721  2563.5603417  2.0  0.2  2.8293093  2978.9527928
+B   N   B   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
+B   N   N   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
+N   B   B   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
+N   B   N   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
+#
+#     1.9925	  Bicubic Splines Parameters
+#
+#   F_corr   [ B,  B]
+#
+#t1 t2  i   j           val       dx        dy        dxy
+  B   B     0    0    0.0000    0.0000    0.0000    0.0000
+  B   B     0    1    0.0054    0.0000    0.0000    0.0000
+  B   B     0    2    0.0182    0.0000    0.0000    0.0000
+  B   B     0    3   -0.0034    0.0000    0.0000    0.0000
+  B   B     0    4   -0.0034    0.0000    0.0000    0.0000
+  B   B     1    0    0.0054    0.0000    0.0000    0.0000
+  B   B     1    1    0.0100    0.0000    0.0000    0.0000
+  B   B     1    2    0.0062    0.0000    0.0000    0.0000
+  B   B     1    3    0.0154    0.0000    0.0000    0.0000
+  B   B     1    4    0.0154    0.0000    0.0000    0.0000
+  B   B     2    0    0.0182    0.0000    0.0000    0.0000
+  B   B     2    1    0.0062    0.0000    0.0000    0.0000
+  B   B     2    2    0.0154    0.0000    0.0000    0.0000
+  B   B     2    3   -0.0390    0.0000   -0.0727    0.0000
+  B   B     2    4   -0.0390    0.0000   -0.0727    0.0000
+  B   B     3    0   -0.0034    0.0000    0.0000    0.0000
+  B   B     3    1    0.0154    0.0000    0.0000    0.0000
+  B   B     3    2   -0.0390   -0.0727    0.0000    0.0000
+  B   B     3    3   -0.1300    0.0000    0.0000    0.0000
+  B   B     3    4   -0.1300    0.0000    0.0000    0.0000
+  B   B     4    0   -0.0034    0.0000    0.0000    0.0000
+  B   B     4    1    0.0154    0.0000    0.0000    0.0000
+  B   B     4    2   -0.0390   -0.0727    0.0000    0.0000
+  B   B     4    3   -0.1300    0.0000    0.0000    0.0000
+  B   B     4    4   -0.1300    0.0000    0.0000    0.0000
+#
+#   F_corr   [ B,  N]
+#
+#t1 t2  i   j          val        dx        dy        dxy
+  B   N     0    0    0.0170    0.0000    0.0000    0.0000
+  B   N     0    1    0.0078    0.0000    0.0000    0.0000
+  B   N     0    2    0.0000    0.0000    0.0000    0.0000
+  B   N     0    3   -0.0860    0.0000    0.0000    0.0000
+  B   N     0    4   -0.0860    0.0000    0.0000    0.0000
+  B   N     1    0   -0.0090    0.0000    0.0000    0.0000
+  B   N     1    1    0.0090    0.0000    0.0000    0.0000
+  B   N     1    2   -0.0068    0.0000   -0.0214    0.0000
+  B   N     1    3   -0.0338    0.0000    0.0388    0.0000
+  B   N     1    4   -0.0338    0.0000    0.0388    0.0000
+  B   N     2    0    0.0000    0.0000    0.0000    0.0000
+  B   N     2    1   -0.0198    0.0000    0.0000    0.0000
+  B   N     2    2    0.0000    0.0000    0.0000    0.0000
+  B   N     2    3   -0.0084    0.0000    0.0169    0.0000
+  B   N     2    4   -0.0084    0.0000    0.0169    0.0000
+  B   N     3    0   -0.0750    0.0000    0.0000    0.0000
+  B   N     3    1   -0.0168    0.0306    0.0000    0.0000
+  B   N     3    2   -0.0138    0.0084    0.0000    0.0000
+  B   N     3    3    0.0000    0.0000    0.0000    0.0000
+  B   N     3    4    0.0000    0.0000    0.0000    0.0000
+  B   N     4    0   -0.0750    0.0000    0.0000    0.0000
+  B   N     4    1   -0.0168    0.0306    0.0000    0.0000
+  B   N     4    2   -0.0138    0.0084    0.0000    0.0000
+  B   N     4    3    0.0000    0.0000    0.0000    0.0000
+  B   N     4    4    0.0000    0.0000    0.0000    0.0000
+#
+#   F_corr   [ N,  N]
+#
+#t1 t2  i   j          val        dx        dy        dxy
+  N   N     0    0    0.0000    0.0000    0.0000    0.0000
+  N   N     0    1   -0.0282    0.0000    0.0000    0.0000
+  N   N     0    2   -0.0018    0.0000    0.0000    0.0000
+  N   N     0    3   -0.0004    0.0000    0.0000    0.0000
+  N   N     0    4   -0.0004    0.0000    0.0000    0.0000
+  N   N     1    0   -0.0282    0.0000    0.0000    0.0000
+  N   N     1    1    0.0200    0.0000    0.0000    0.0000
+  N   N     1    2    0.0180    0.0162   -0.0027    0.0000
+  N   N     1    3    0.0146    0.0000    0.0000    0.0000
+  N   N     1    4    0.0146    0.0000    0.0000    0.0000
+  N   N     2    0   -0.0018    0.0000    0.0000    0.0000
+  N   N     2    1    0.0180   -0.0027    0.0162    0.0000
+  N   N     2    2    0.0306    0.0000    0.0000    0.0000
+  N   N     2    3    0.0060    0.0000   -0.0073    0.0000
+  N   N     2    4    0.0060    0.0000   -0.0073    0.0000
+  N   N     3    0   -0.0004    0.0000    0.0000    0.0000
+  N   N     3    1    0.0146    0.0000    0.0000    0.0000
+  N   N     3    2    0.0060   -0.0073    0.0000    0.0000
+  N   N     3    3    0.0000    0.0000    0.0000    0.0000
+  N   N     3    4    0.0000    0.0000    0.0000    0.0000
+  N   N     4    0   -0.0004    0.0000    0.0000    0.0000
+  N   N     4    1    0.0146    0.0000    0.0000    0.0000
+  N   N     4    2    0.0060   -0.0073    0.0000    0.0000
+  N   N     4    3    0.0000    0.0000    0.0000    0.0000
+  N   N     4    4    0.0000    0.0000    0.0000    0.0000
diff --git a/potentials/Mo_Chen_PRM2017.snap b/potentials/Mo_Chen_PRM2017.snap
new file mode 100644
index 0000000000..579315b3dd
--- /dev/null
+++ b/potentials/Mo_Chen_PRM2017.snap
@@ -0,0 +1,6 @@
+# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen  CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
+# Generated by Materials Virtual Lab
+# Definition of SNAP potential.
+pair_style snap
+pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo
+
diff --git a/potentials/Mo_Chen_PRM2017.snapcoeff b/potentials/Mo_Chen_PRM2017.snapcoeff
new file mode 100644
index 0000000000..577c45bd76
--- /dev/null
+++ b/potentials/Mo_Chen_PRM2017.snapcoeff
@@ -0,0 +1,35 @@
+# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen  CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
+# Generated by Materials Virtual Lab
+1 31
+Mo 0.5 1
+-17.2757958404
+0.00431015861472
+0.0657685117891
+0.477733335702
+0.0152688837211
+0.77559888196
+0.284846429566
+0.148804982644
+0.0573702179736
+0.19281989434
+0.323441703578
+0.101324335724
+0.0139639846514
+-0.0324444749083
+0.0349797952779
+0.0613023441282
+0.0881078513046
+0.118716074611
+0.0069662975532
+-0.0174658914685
+-0.0178902177779
+0.0195993756659
+0.0719238160707
+0.0344832661036
+-0.0358616891662
+-0.0292380783172
+-0.0334933909866
+0.00595462520243
+0.0754556638328
+-0.000972545258845
+-0.0100170422751
diff --git a/potentials/Mo_Chen_PRM2017.snapparam b/potentials/Mo_Chen_PRM2017.snapparam
new file mode 100644
index 0000000000..e618bc1dd4
--- /dev/null
+++ b/potentials/Mo_Chen_PRM2017.snapparam
@@ -0,0 +1,4 @@
+# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen  CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
+# Generated by Materials Virtual Lab
+rcutfac 4.615858
+twojmax 6
diff --git a/potentials/Ta06A.snap b/potentials/Ta06A.snap
index edcc002524..43ce31fdcc 100644
--- a/potentials/Ta06A.snap
+++ b/potentials/Ta06A.snap
@@ -2,7 +2,7 @@
 
 # Definition of SNAP potential Ta_Cand06A
 # Assumes 1 LAMMPS atom type
- 
+
 variable zblcutinner equal 4
 variable zblcutouter equal 4.8
 variable zblz equal 73
diff --git a/potentials/W_2940_2017_2_He_JW2013.snap b/potentials/W_2940_2017_2_He_JW2013.snap
index 45a31955b3..ff0827c138 100644
--- a/potentials/W_2940_2017_2_He_JW2013.snap
+++ b/potentials/W_2940_2017_2_He_JW2013.snap
@@ -8,8 +8,8 @@ variable zblz equal 74
 # Specify hybrid with SNAP, ZBL, and long-range Coulomb
 
 pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
-pair_coeff 	1 1 zbl ${zblz} ${zblz}
-pair_coeff 	* * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
+pair_coeff      1 1 zbl ${zblz} ${zblz}
+pair_coeff      * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
 pair_coeff      2 2 table 1 He_He_JW2013.table HeHe
 pair_coeff      1 2 table 2 W_He_JW2013.table WHe
 #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
diff --git a/potentials/ci-reaxFF_ZBL.dat b/potentials/ci-reaxFF_ZBL.dat
new file mode 100644
index 0000000000..27dcb26353
--- /dev/null
+++ b/potentials/ci-reaxFF_ZBL.dat
@@ -0,0 +1,27016 @@
+#DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363 DOI: 10.1021/acs.jpclett.7b03155
+#Correcting potential for cireaxFF CC
+
+CC_cireaxFF
+N 10000 R 0.0001 1.0
+
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+4 0.0004 30058327.2013075463473797 74713499107.498413085938
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+6 0.0006 19880741.4538086317479610 33205537001.971019744873
+7 0.0007 17000680.3891085945069790 24395684292.029701232910
+8 0.0008 14847008.6080189552158117 18677751329.763092041016
+9 0.0009 13175243.2629336398094893 14757555571.943220138550
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+5887 0.5887 0.0002520046217911  0.106470723171
+5888 0.5888 0.0002415309788316  0.103002136019
+5889 0.5889 0.0002314001418629  0.099614603355
+5890 0.5890 0.0002216040596943  0.096307040016
+5891 0.5891 0.0002121347895957  0.093078361957
+5892 0.5892 0.0002029844971796  0.089927486364
+5893 0.5893 0.0001941454562717  0.086853331794
+5894 0.5894 0.0001856100487678  0.083854818285
+5895 0.5895 0.0001773707644789  0.080930867493
+5896 0.5896 0.0001694202009641  0.078080402803
+5897 0.5897 0.0001617510633501  0.075302349477
+5898 0.5898 0.0001543561641385  0.072595634755
+5899 0.5899 0.0001472284230001  0.069959188012
+5900 0.5900 0.0001403608665563  0.067391940864
+5901 0.5901 0.0001337466281472  0.064892827319
+5902 0.5902 0.0001273789475872  0.062460783881
+5903 0.5903 0.0001212511709073  0.060094749716
+5904 0.5904 0.0001153567500837  0.057793666756
+5905 0.5905 0.0001096892427533  0.055556479852
+5906 0.5906 0.0001042423119160  0.053382136895
+5907 0.5907 0.0000990097256231  0.051269588963
+5908 0.5908 0.0000939853566525  0.049217790448
+5909 0.5909 0.0000891631821699  0.047225699205
+5910 0.5910 0.0000845372833759  0.045292276674
+5911 0.5911 0.0000801018451402  0.043416488041
+5912 0.5912 0.0000758511556204  0.041597302354
+5913 0.5913 0.0000717796058688  0.039833692678
+5914 0.5914 0.0000678816894229  0.038124636241
+5915 0.5915 0.0000641520018825  0.036469114567
+5916 0.5916 0.0000605852404732  0.034866113619
+5917 0.5917 0.0000571762035945  0.033314623955
+5918 0.5918 0.0000539197903535  0.031813640865
+5919 0.5919 0.0000508110000845  0.030362164515
+5920 0.5920 0.0000478449318538  0.028959200099
+5921 0.5921 0.0000450167839493  0.027603757991
+5922 0.5922 0.0000423218533553  0.026294853888
+5923 0.5923 0.0000397555352129  0.025031508961
+5924 0.5924 0.0000373133222647  0.023812750002
+5925 0.5925 0.0000349908042850  0.022637609593
+5926 0.5926 0.0000327836674933  0.021505126240
+5927 0.5927 0.0000306876939549  0.020414344528
+5928 0.5928 0.0000286987609638  0.019364315294
+5929 0.5929 0.0000268128404110  0.018354095762
+5930 0.5930 0.0000250259981374  0.017382749709
+5931 0.5931 0.0000233343932709  0.016449347622
+5932 0.5932 0.0000217342775469  0.015552966857
+5933 0.5933 0.0000202219946143  0.014692691796
+5934 0.5934 0.0000187939793241  0.013867614007
+5935 0.5935 0.0000174467570030  0.013076832415
+5936 0.5936 0.0000161769427100  0.012319453445
+5937 0.5937 0.0000149812404775  0.011594591205
+5938 0.5938 0.0000138564425353  0.010901367639
+5939 0.5939 0.0000127994285187  0.010238912694
+5940 0.5940 0.0000118071646594  0.009606364491
+5941 0.5941 0.0000108767029609  0.009002869480
+5942 0.5942 0.0000100051803554  0.008427582629
+5943 0.5943 0.0000091898178456  0.007879667567
+5944 0.5944 0.0000084279196287  0.007358296772
+5945 0.5945 0.0000077168722031  0.006862651740
+5946 0.5946 0.0000070541434585  0.006391923152
+5947 0.5947 0.0000064372817488  0.005945311043
+5948 0.5948 0.0000058639149470  0.005522024993
+5949 0.5949 0.0000053317494834  0.005121284279
+5950 0.5950 0.0000048385693660  0.004742318068
+5951 0.5951 0.0000043822351834  0.004384365584
+5952 0.5952 0.0000039606830894  0.004046676296
+5953 0.5953 0.0000035719237704  0.003728510085
+5954 0.5954 0.0000032140413947  0.003429137428
+5955 0.5955 0.0000028851925443  0.003147839580
+5956 0.5956 0.0000025836051272  0.002883908762
+5957 0.5957 0.0000023075772728  0.002636648327
+5958 0.5958 0.0000020554762083  0.002405372962
+5959 0.5959 0.0000018257371175  0.002189408855
+5960 0.5960 0.0000016168619797  0.001988093901
+5961 0.5961 0.0000014274183913  0.001800777867
+5962 0.5962 0.0000012560383680  0.001626822598
+5963 0.5963 0.0000011014171283  0.001465602195
+5964 0.5964 0.0000009623118584  0.001316503204
+5965 0.5965 0.0000008375404574  0.001178924815
+5966 0.5966 0.0000007259802642  0.001052279049
+5967 0.5967 0.0000006265667647  0.000935990942
+5968 0.5968 0.0000005382922795  0.000829498762
+5969 0.5969 0.0000004602046326  0.000732254177
+5970 0.5970 0.0000003914058004  0.000643722466
+5971 0.5971 0.0000003310505415  0.000563382712
+5972 0.5972 0.0000002783450059  0.000490728000
+5973 0.5973 0.0000002325453249  0.000425265619
+5974 0.5974 0.0000001929561812  0.000366517256
+5975 0.5975 0.0000001589293584  0.000314019201
+5976 0.5976 0.0000001298622712  0.000267322543
+5977 0.5977 0.0000001051964747  0.000225993387
+5978 0.5978 0.0000000844161535  0.000189613036
+5979 0.5979 0.0000000670465907  0.000157778221
+5980 0.5980 0.0000000526526156  0.000130101281
+5981 0.5981 0.0000000408370316  0.000106210399
+5982 0.5982 0.0000000312390227  0.000085749779
+5983 0.5983 0.0000000235325395  0.000068379884
+5984 0.5984 0.0000000174246640  0.000053777626
+5985 0.5985 0.0000000126539537  0.000041636579
+5986 0.5986 0.0000000089887644  0.000031667209
+5987 0.5987 0.0000000062255506  0.000023597067
+5988 0.5988 0.0000000041871465  0.000017171015
+5989 0.5989 0.0000000027210244  0.000012151426
+5990 0.5990 0.0000000016975314  0.000008318434
+5991 0.5991 0.0000000010081044  0.000005470106
+5992 0.5992 0.0000000005634638  0.000003422706
+5993 0.5993 0.0000000002917849  0.000002010872
+5994 0.5994 0.0000000001368474  0.000001087878
+5995 0.5995 0.0000000000561625  0.000000525820
+5996 0.5996 0.0000000000190784  0.000000215861
+5997 0.5997 0.0000000000048627  0.000000068454
+5998 0.5998 0.0000000000007625  0.000000013551
+5999 0.5999 0.0000000000000424  0.000000000849
+6000 0.6000 0.0000000000000000  0.000000000000
diff --git a/potentials/ffield.ci-reax.CH b/potentials/ffield.ci-reax.CH
new file mode 100644
index 0000000000..6882da5d58
--- /dev/null
+++ b/potentials/ffield.ci-reax.CH
@@ -0,0 +1,78 @@
+DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363,  DOI: 10.1021/acs.jpclett.7b03155
+ 39       ! Number of general parameters                                        
+   50.0000 !p(boc1)                                                             
+    9.5469 !p(boc2)                                                             
+   26.5405 !p(coa2)                                                             
+    1.5105 !p(trip4)                                                            
+    6.6630 !p(trip3)                                                            
+   70.0000 !kc2                                                                 
+    1.0588 !p(ovun6)                                                            
+    4.6000 !p(trip2)                                                            
+   12.1176 !p(ovun7)                                                            
+   13.3056 !p(ovun8)                                                            
+  -70.1292 !p(trip1)                                                            
+    0.0000 !Lower Taper-radius (swa)                                            
+    7.0000 !Upper Taper-radius (swb)                                            
+    0.0000 !not used                                                            
+   33.8667 !p(val7)                                                             
+    6.0891 !p(lp1)                                                              
+    1.0563 !p(val9)                                                             
+    2.0384 !p(val10)                                                            
+    6.1431 !not used                                                            
+    6.9290 !p(pen2)                                                             
+    0.3989 !p(pen3)                                                             
+    3.9954 !p(pen4)                                                             
+    0.0000 !not used                                                            
+    5.7796 !p(tor2)                                                             
+   10.0000 !p(tor3)                                                             
+    1.9487 !p(tor4)                                                             
+    0.0000 !not used                                                            
+    2.1645 !p(cot2)                                                             
+    1.5591 !p(vdW1)                                                             
+    0.1000 !Cutoff for bond order*100 (cutoff)                                  
+    2.1365 !p(coa4)                                                             
+    0.6991 !p(ovun4)                                                            
+   50.0000 !p(ovun3)                                                            
+    1.8512 !p(val8)                                                             
+    0.0000 !not used                                                            
+    0.0000 !not used                                                            
+    0.0000 !not used                                                            
+    0.0000 !not used                                                            
+    2.6962 !p(coa3)                                                             
+  2    ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma            
+            alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.           
+            ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.    
+            p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.               
+ C    1.5807   4.0000  12.0000   2.1339   0.2705   0.9000   1.3561   4.0000     
+      7.0578   2.2030   4.0000  33.2433  79.5548   1.0000   7.0000   0.0000     
+      1.2857   0.0000 199.0303  25.5946  34.7987  33.8858   0.8563   0.0000     
+     -3.2763   4.0000   1.0564   4.0000   1.1829   1.8737   0.9340  10.7610     
+ H    0.8431   1.0000   1.0080   1.7993   0.0531   1.0206  -0.1000   1.0000     
+      5.1365   2.3597   1.0000   0.0000 121.1250   1.0000   7.0000   1.0000     
+     -0.1000   0.0000  62.4879   1.7831  10.0956   1.5343   1.0698   0.0000     
+    -39.1433   2.0000   1.0338   1.0000   1.4937   1.4730   0.2395   9.1813     
+  3      ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b            
+                      p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)                   
+  1  1 143.8966  78.5316  96.1991  -0.6337  -1.0884   1.0000  19.6513   0.4644  
+         1.0466  -0.6287   8.3354   1.0000  -0.1410   7.4059   1.0000   0.0000  
+  1  2 142.2786   0.0000   0.0000  -0.7910   0.0000   1.0000   7.6804   0.6354  
+         8.9091   1.0000   0.0000   1.0000  -0.1759   9.1526   0.0000   0.0000  
+  2  2 166.9928   0.0000   0.0000  -0.2894   0.0000   1.0000   9.0000   0.7986  
+        22.4216   1.0000   0.0000   1.0000  -0.1025   5.0250   0.0000   0.0000  
+  1    ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r            
+  1  2   0.0384   1.4571   8.0036   1.4872  -1.0000  -1.0000                    
+  6   ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);             
+  1  1  1  66.9930  26.8666   1.3549  -0.9012   4.6851  18.8775   1.8087        
+  1  1  2  65.9137   8.8776   9.1600   0.0000   0.3144   0.0000   4.3449        
+  2  1  2  70.6653  32.2568   1.7885   0.0000   2.1528   0.0000   9.9760        
+  1  2  2   0.0000  40.0000   1.0000   0.0000   3.2849   0.0000   9.0719        
+  1  2  1   0.0000  33.4427   5.0679   0.0000   1.1188   0.0000  10.0000        
+  2  2  2   0.0000  27.9213   5.8635   0.0000   0.0000   0.0000   1.0400        
+  6    ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n            
+  1  1  1  1   0.0500  17.1779   0.1145  -3.7630  -1.4900   0.0000   0.0000     
+  1  1  1  2  -0.4619  27.8830   0.2611  -3.8205  -2.0485   0.0000   0.0000     
+  2  1  1  2   0.1629  22.7282   0.3893  -2.9569  -7.8729   0.0000   0.0000     
+  0  1  2  0   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000     
+  0  2  2  0   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000     
+  0  1  1  0   0.0000  50.0000   0.3000  -4.0000  -2.0000   0.0000   0.0000     
+  0    ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3            
diff --git a/python/examples/simple.py b/python/examples/simple.py
index da07a69997..ff777c8a09 100755
--- a/python/examples/simple.py
+++ b/python/examples/simple.py
@@ -88,8 +88,6 @@ lmp.command("run 10");
 
 # uncomment if running in parallel via Pypar
 #print("Proc %d out of %d procs has" % (me,nprocs), lmp)
-#pypar.finalize()
 
 # uncomment if running in parallel via mpi4py
-#print "Proc %d out of %d procs has" % (me,nprocs), lmp
-#MPI.Finalize()
+#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
diff --git a/python/lammps.py b/python/lammps.py
index a512efdcda..fdb898488a 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -32,6 +32,13 @@ import select
 import re
 import sys
 
+def get_ctypes_int(size):
+  if size == 4:
+    return c_int32
+  elif size == 8:
+    return c_int64
+  return c_int 
+
 class MPIAbortException(Exception):
   def __init__(self, message):
     self.message = message
@@ -39,17 +46,15 @@ class MPIAbortException(Exception):
   def __str__(self):
     return repr(self.message)
 
-
 class lammps(object):
   
   # detect if Python is using version of mpi4py that can pass a communicator
 
-  has_mpi4py_v2 = False
+  has_mpi4py = False
   try:
     from mpi4py import MPI
     from mpi4py import __version__ as mpi4py_version
-    if mpi4py_version.split('.')[0] == '2':
-      has_mpi4py_v2 = True
+    if mpi4py_version.split('.')[0] in ['2','3']: has_mpi4py = True
   except:
     pass
 
@@ -104,7 +109,9 @@ class lammps(object):
       # need to adjust for type of MPI communicator object
       # allow for int (like MPICH) or void* (like OpenMPI)
 
-      if lammps.has_mpi4py_v2 and comm != None:
+      if comm:
+        if not lammps.has_mpi4py:
+          raise Exception('Python mpi4py version is not 2 or 3')
         if lammps.MPI._sizeof(lammps.MPI.Comm) == sizeof(c_int):
           MPI_Comm = c_int
         else:
@@ -162,6 +169,14 @@ class lammps(object):
         pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
         self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
 
+    # optional numpy support (lazy loading)
+    self._numpy = None
+
+    # set default types
+    self.c_bigint = get_ctypes_int(self.extract_setting("bigint"))
+    self.c_tagint = get_ctypes_int(self.extract_setting("tagint"))
+    self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
+
   def __del__(self):
     if self.lmp and self.opened:
       self.lib.lammps_close(self.lmp)
@@ -236,6 +251,64 @@ class lammps(object):
     ptr = self.lib.lammps_extract_atom(self.lmp,name)
     return ptr
 
+  # extract lammps type byte sizes
+
+  def extract_setting(self, name):
+    if name: name = name.encode()
+    self.lib.lammps_extract_atom.restype = c_int
+    return int(self.lib.lammps_extract_setting(self.lmp,name))
+
+  @property
+  def numpy(self):
+    if not self._numpy:
+      import numpy as np
+      class LammpsNumpyWrapper:
+        def __init__(self, lmp):
+          self.lmp = lmp
+
+        def _ctype_to_numpy_int(self, ctype_int):
+          if ctype_int == c_int32:
+            return np.int32
+          elif ctype_int == c_int64:
+            return np.int64
+          return np.intc
+
+        def extract_atom_iarray(self, name, nelem, dim=1):
+          if name in ['id', 'molecule']:
+            c_int_type = self.lmp.c_tagint
+          elif name in ['image']:
+            c_int_type = self.lmp.c_imageint
+          else:
+            c_int_type = c_int
+
+          np_int_type = self._ctype_to_numpy_int(c_int_type)
+
+          if dim == 1:
+            tmp = self.lmp.extract_atom(name, 0)
+            ptr = cast(tmp, POINTER(c_int_type * nelem))
+          else:
+            tmp = self.lmp.extract_atom(name, 1)
+            ptr = cast(tmp[0], POINTER(c_int_type * nelem * dim))
+
+          a = np.frombuffer(ptr.contents, dtype=np_int_type)
+          a.shape = (nelem, dim)
+          return a
+
+        def extract_atom_darray(self, name, nelem, dim=1):
+          if dim == 1:
+            tmp = self.lmp.extract_atom(name, 2)
+            ptr = cast(tmp, POINTER(c_double * nelem))
+          else:
+            tmp = self.lmp.extract_atom(name, 3)
+            ptr = cast(tmp[0], POINTER(c_double * nelem * dim))
+
+          a = np.frombuffer(ptr.contents)
+          a.shape = (nelem, dim)
+          return a
+
+      self._numpy = LammpsNumpyWrapper(self)
+    return self._numpy
+
   # extract compute info
   
   def extract_compute(self,id,style,type):
@@ -333,7 +406,7 @@ class lammps(object):
   # returned data is a 1d vector - doc how it is ordered?
   # NOTE: how could we insure are converting to correct Python type
   #   e.g. for Python list or NumPy, etc
-  #   ditto for extact_atom() above
+  #   ditto for extract_atom() above
   
   def gather_atoms(self,name,type,count):
     if name: name = name.encode()
@@ -546,6 +619,30 @@ class Atom2D(Atom):
             self.lmp.eval("fy[%d]" % self.index))
 
 
+class variable_set:
+    def __init__(self, name, variable_dict):
+        self._name = name
+        array_pattern = re.compile(r"(?P.+)\[(?P[0-9]+)\]")
+
+        for key, value in variable_dict.items():
+            m = array_pattern.match(key)
+            if m:
+                g = m.groupdict()
+                varname = g['arr']
+                idx = int(g['index'])
+                if varname not in self.__dict__:
+                    self.__dict__[varname] = {}
+                self.__dict__[varname][idx] = value
+            else:
+                self.__dict__[key] = value
+
+    def __str__(self):
+        return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
+
+    def __repr__(self):
+        return self.__str__()
+
+
 def get_thermo_data(output):
     """ traverse output of runs and extract thermo data columns """
     if isinstance(output, str):
@@ -573,7 +670,7 @@ def get_thermo_data(output):
         elif line.startswith("Loop time of "):
             in_run = False
             columns = None
-            thermo_data = namedtuple('ThermoData', list(current_run.keys()))(*list(current_run.values()))
+            thermo_data = variable_set('ThermoData', current_run)
             r = {'thermo' : thermo_data }
             runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
         elif in_run and len(columns) > 0:
@@ -804,6 +901,19 @@ class PyLammps(object):
     """ needed for Python2 compatibility, since print is a reserved keyword """
     return self.__getattr__("print")(s)
 
+  def __dir__(self):
+    return ['angle_coeff', 'angle_style', 'atom_modify', 'atom_style', 'atom_style',
+    'bond_coeff', 'bond_style', 'boundary', 'change_box', 'communicate', 'compute',
+    'create_atoms', 'create_box', 'delete_atoms', 'delete_bonds', 'dielectric',
+    'dihedral_coeff', 'dihedral_style', 'dimension', 'dump', 'fix', 'fix_modify',
+    'group', 'improper_coeff', 'improper_style', 'include', 'kspace_modify',
+    'kspace_style', 'lattice', 'mass', 'minimize', 'min_style', 'neighbor',
+    'neigh_modify', 'newton', 'nthreads', 'pair_coeff', 'pair_modify',
+    'pair_style', 'processors', 'read', 'read_data', 'read_restart', 'region',
+    'replicate', 'reset_timestep', 'restart', 'run', 'run_style', 'thermo',
+    'thermo_modify', 'thermo_style', 'timestep', 'undump', 'unfix', 'units',
+    'variable', 'velocity', 'write_restart']
+
   def __getattr__(self, name):
     def handler(*args, **kwargs):
       cmd_args = [name] + [str(x) for x in args]
diff --git a/src/.gitignore b/src/.gitignore
index e26f3c6ca0..659ae557a8 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -11,9 +11,12 @@
 /*_intel.h
 /*_intel.cpp
 /*_kokkos.h
+/*_kokkos_impl.h
 /*_kokkos.cpp
 /*_omp.h
 /*_omp.cpp
+/*_opt.h
+/*_opt.cpp
 /*_tally.h
 /*_tally.cpp
 /*_rx.h
@@ -25,6 +28,7 @@
 /kokkos.h
 /kokkos_type.h
 /kokkos_few.h
+/kokkos_base.h
 
 /manifold*.cpp
 /manifold*.h
@@ -46,6 +50,7 @@
 
 /colvarproxy_lammps.cpp
 /colvarproxy_lammps.h
+/colvarproxy_lammps_version.h
 /fix_colvars.cpp
 /fix_colvars.h
 /dump_molfile.cpp
@@ -57,9 +62,39 @@
 /intel_buffers.cpp
 /intel_buffers.h
 /intel_intrinsics.h
+/intel_intrinsics_airebo.h
 /intel_preprocess.h
 /intel_simd.h
 
+/atom_vec_edpd.cpp
+/atom_vec_edpd.h
+/atom_vec_mdpd.cpp
+/atom_vec_mdpd.h
+/atom_vec_tdpd.cpp
+/atom_vec_tdpd.h
+/compute_edpd_temp_atom.cpp
+/compute_edpd_temp_atom.h
+/compute_tdpd_cc_atom.cpp
+/compute_tdpd_cc_atom.h
+/fix_edpd_source.cpp
+/fix_edpd_source.h
+/fix_mvv_dpd.cpp
+/fix_mvv_dpd.h
+/fix_mvv_edpd.cpp
+/fix_mvv_edpd.h
+/fix_mvv_tdpd.cpp
+/fix_mvv_tdpd.h
+/fix_tdpd_source.cpp
+/fix_tdpd_source.h
+/pair_edpd.cpp
+/pair_edpd.h
+/pair_mdpd.cpp
+/pair_mdpd.h
+/pair_mdpd_rhosum.cpp
+/pair_mdpd_rhosum.h
+/pair_tdpd.cpp
+/pair_tdpd.h
+
 /compute_sna_atom.cpp
 /compute_sna_atom.h
 /compute_snad_atom.cpp
@@ -72,6 +107,15 @@
 /sna.cpp
 /sna.h
 
+/uef_*.cpp
+/uef_*.h
+/compute_*uef.cpp
+/compute_*uef.h
+/dump_*uef.cpp
+/dump_*uef.h
+/fix_*uef.cpp
+/fix_*uef.h
+
 /atom_vec_wavepacket.cpp
 /atom_vec_wavepacket.h
 /fix_nve_awpmd.cpp
@@ -92,6 +136,10 @@
 /angle_charmm.h
 /angle_class2.cpp
 /angle_class2.h
+/angle_class2_p6.cpp
+/angle_class2_p6.h
+/angle_cosine_buck6d.cpp
+/angle_cosine_buck6d.h
 /angle_cosine.cpp
 /angle_cosine.h
 /angle_cosine_delta.cpp
@@ -154,6 +202,8 @@
 /bond_fene.h
 /bond_fene_expand.cpp
 /bond_fene_expand.h
+/bond_gromos.cpp
+/bond_gromos.h
 /bond_harmonic.cpp
 /bond_harmonic.h
 /bond_harmonic_shift.cpp
@@ -374,6 +424,8 @@
 /fix_lambdah_calc.h
 /fix_langevin_eff.cpp
 /fix_langevin_eff.h
+/fix_latte.cpp
+/fix_latte.h
 /fix_lb_fluid.cpp
 /fix_lb_fluid.h
 /fix_lb_momentum.cpp
@@ -472,6 +524,8 @@
 /fix_reaxc_bonds.h
 /fix_reaxc_species.cpp
 /fix_reaxc_species.h
+/fix_rhok.cpp
+/fix_rhok.h
 /fix_rigid.cpp
 /fix_rigid.h
 /fix_rigid_nh.cpp
@@ -500,6 +554,7 @@
 /fix_shake.h
 /fix_shardlow.cpp
 /fix_shardlow.h
+/random_external_state.h
 /fix_smd.cpp
 /fix_smd.h
 /fix_species.cpp
@@ -555,6 +610,8 @@
 /improper_harmonic.h
 /improper_hybrid.cpp
 /improper_hybrid.h
+/improper_inversion_harmonic.cpp
+/improper_inversion_harmonic.h
 /improper_ring.cpp
 /improper_ring.h
 /improper_umbrella.cpp
@@ -600,6 +657,10 @@
 /pair_buck_coul.h
 /pair_buck_long_coul_long.cpp
 /pair_buck_long_coul_long.h
+/pair_buck6d_coul_gauss_dsf.cpp
+/pair_buck6d_coul_gauss_dsf.h
+/pair_buck6d_coul_gauss_long.cpp
+/pair_buck6d_coul_gauss_long.h
 /pair_cdeam.cpp
 /pair_cdeam.h
 /pair_cg_cmm.cpp
@@ -634,16 +695,10 @@
 /pair_dsmc.h
 /pair_eam.cpp
 /pair_eam.h
-/pair_eam_opt.cpp
-/pair_eam_opt.h
 /pair_eam_alloy.cpp
 /pair_eam_alloy.h
-/pair_eam_alloy_opt.cpp
-/pair_eam_alloy_opt.h
 /pair_eam_fs.cpp
 /pair_eam_fs.h
-/pair_eam_fs_opt.cpp
-/pair_eam_fs_opt.h
 /pair_edip.cpp
 /pair_edip.h
 /pair_edip_multi.cpp
@@ -687,8 +742,6 @@
 /pair_lj_charmm_coul_charmm_implicit.h
 /pair_lj_charmm_coul_long.cpp
 /pair_lj_charmm_coul_long.h
-/pair_lj_charmm_coul_long_opt.cpp
-/pair_lj_charmm_coul_long_opt.h
 /pair_lj_charmm_coul_long_soft.cpp
 /pair_lj_charmm_coul_long_soft.h
 /pair_lj_charmm_coul_msm.cpp
@@ -711,8 +764,6 @@
 /pair_lj_cut_tip4p_cut.h
 /pair_lj_cut_coul_long.cpp
 /pair_lj_cut_coul_long.h
-/pair_lj_cut_coul_long_opt.cpp
-/pair_lj_cut_coul_long_opt.h
 /pair_lj_cut_coul_long_soft.cpp
 /pair_lj_cut_coul_long_soft.h
 /pair_lj_cut_coul_msm.cpp
@@ -727,20 +778,14 @@
 /pair_lj_cut_soft.h
 /pair_lj_cut_tip4p_long.cpp
 /pair_lj_cut_tip4p_long.h
-/pair_lj_cut_tip4p_long_opt.cpp
-/pair_lj_cut_tip4p_long_opt.h
 /pair_lj_cut_tip4p_long_soft.cpp
 /pair_lj_cut_tip4p_long_soft.h
 /pair_lj_long_coul_long.cpp
 /pair_lj_long_coul_long.h
-/pair_lj_long_coul_long_opt.cpp
-/pair_lj_long_coul_long_opt.h
 /pair_lj_long_dipole_long.cpp
 /pair_lj_long_dipole_long.h
 /pair_lj_long_tip4p_long.cpp
 /pair_lj_long_tip4p_long.h
-/pair_lj_cut_opt.cpp
-/pair_lj_cut_opt.h
 /pair_lj_cut_tgpu.cpp
 /pair_lj_cut_tgpu.h
 /pair_lj_sdk.cpp
@@ -765,8 +810,6 @@
 /pair_meam_spline.h
 /pair_meam_sw_spline.cpp
 /pair_meam_sw_spline.h
-/pair_morse_opt.cpp
-/pair_morse_opt.h
 /pair_morse_soft.cpp
 /pair_morse_soft.h
 /pair_nb3b_harmonic.cpp
@@ -790,6 +833,8 @@
 /pair_peri_pmb.h
 /pair_peri_ves.cpp
 /pair_peri_ves.h
+/pair_quip.cpp
+/pair_quip.h
 /pair_reax.cpp
 /pair_reax.h
 /pair_reax_fortran.h
@@ -860,8 +905,10 @@
 /python_impl.cpp
 /python_impl.h
 /python_compat.h
-/fix_python.cpp
-/fix_python.h
+/fix_python_move.cpp
+/fix_python_move.h
+/fix_python_invoke.cpp
+/fix_python_invoke.h
 /pair_python.cpp
 /pair_python.h
 /reader_molfile.cpp
@@ -926,6 +973,8 @@
 /temper.h
 /temper_grem.cpp
 /temper_grem.h
+/temper_npt.cpp
+/temper_npt.h
 /thr_data.cpp
 /thr_data.h
 /verlet_split.cpp
@@ -1033,10 +1082,16 @@
 /pair_born_coul_long_cs.h
 /pair_born_coul_dsf_cs.cpp
 /pair_born_coul_dsf_cs.h
+/pair_born_coul_wolf_cs.cpp
+/pair_born_coul_wolf_cs.h
 /pair_buck_coul_long_cs.cpp
 /pair_buck_coul_long_cs.h
 /pair_coul_long_cs.cpp
 /pair_coul_long_cs.h
+/pair_coul_wolf_cs.cpp
+/pair_coul_wolf_cs.h
+/pair_extep.cpp
+/pair_extep.h
 /pair_lj_cut_thole_long.cpp
 /pair_lj_cut_thole_long.h
 /pair_plum_hb.cpp
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 5d2ae891d0..9278703e2a 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -66,6 +66,7 @@ PairLJClass2CoulLong::~PairLJClass2CoulLong()
       memory->destroy(offset);
     }
   }
+  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp
index 7c0203ac5f..651e0da4f8 100644
--- a/src/COLLOID/fix_wall_colloid.cpp
+++ b/src/COLLOID/fix_wall_colloid.cpp
@@ -81,6 +81,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord)
   double r3,rinv3,r2inv3,r4inv3;
   double rad,rad2,rad4,rad8,diam,new_coeff2;
   double eoffset;
+  double vn;
 
   double **x = atom->x;
   double **f = atom->f;
@@ -151,6 +152,12 @@ void FixWallColloid::wall_particle(int m, int which, double coord)
       ewall[0] -= eoffset;
 
       ewall[m+1] += fwall;
+
+      if (evflag) {
+        if (side < 0) vn = -fwall*delta;
+        else vn = fwall*delta;
+        v_tally(dim, i, vn);
+      }
     }
 
   if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
diff --git a/src/CORESHELL/Install.sh b/src/CORESHELL/Install.sh
index 7c0b7a02a2..93c8fe8132 100644
--- a/src/CORESHELL/Install.sh
+++ b/src/CORESHELL/Install.sh
@@ -30,13 +30,19 @@ action () {
 
 action compute_temp_cs.cpp
 action compute_temp_cs.h
-action pair_born_coul_long_cs.cpp pair_born_coul_long.cpp
-action pair_born_coul_dsf_cs.cpp pair_born_coul_dsf.cpp
-action pair_buck_coul_long_cs.cpp pair_buck_coul_long.cpp
-action pair_born_coul_long_cs.h pair_born_coul_long.h
-action pair_born_coul_dsf_cs.h pair_born_coul_dsf.h
-action pair_buck_coul_long_cs.h pair_buck_coul_long.h
-action pair_coul_long_cs.cpp pair_coul_long.cpp
-action pair_coul_long_cs.h pair_coul_long.h
+
+action pair_born_coul_long_cs.cpp   pair_born_coul_long.cpp
+action pair_born_coul_dsf_cs.cpp    pair_born_coul_dsf.cpp
+action pair_buck_coul_long_cs.cpp   pair_buck_coul_long.cpp
+action pair_born_coul_long_cs.h     pair_born_coul_long.h
+action pair_born_coul_dsf_cs.h      pair_born_coul_dsf.h
+action pair_buck_coul_long_cs.h     pair_buck_coul_long.h
+action pair_coul_long_cs.cpp        pair_coul_long.cpp
+action pair_coul_long_cs.h          pair_coul_long.h
 action pair_lj_cut_coul_long_cs.cpp pair_lj_cut_coul_long.cpp
-action pair_lj_cut_coul_long_cs.h pair_lj_cut_coul_long.h
+action pair_lj_cut_coul_long_cs.h   pair_lj_cut_coul_long.h
+
+action pair_born_coul_wolf_cs.cpp   pair_born_coul_wolf.cpp
+action pair_born_coul_wolf_cs.h     pair_born_coul_wolf.h
+action pair_coul_wolf_cs.cpp        pair_coul_wolf.cpp
+action pair_coul_wolf_cs.h          pair_coul_wolf.h
diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
new file mode 100644
index 0000000000..3c98f5bf77
--- /dev/null
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
@@ -0,0 +1,169 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_born_coul_wolf_cs.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define EPSILON 1.0e-20
+
+/* ---------------------------------------------------------------------- */
+
+PairBornCoulWolfCS::PairBornCoulWolfCS(LAMMPS *lmp) : PairBornCoulWolf(lmp)
+{
+  single_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBornCoulWolfCS::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj;
+  double prefactor;
+  double r,rexp;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  // self and shifted coulombic energy
+
+  e_self = v_sh = 0.0;
+  e_shift = erfc(alf*cut_coul)/cut_coul;
+  f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    qisq = qtmp*qtmp;
+    e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+    if (eflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+		rsq += EPSILON;
+		// Add EPISLON for case: r = 0; Interaction must be removed
+		// by special bond
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          prefactor = qqrd2e*qtmp*q[j]/r;
+          erfcc = erfc(alf*r);
+          erfcd = exp(-alf*alf*r*r);
+          v_sh = (erfcc - e_shift*r) * prefactor;
+          dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+          forcecoul = dvdrr*rsq*prefactor;
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          r = sqrt(rsq);
+          rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
+          forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv
+            + born3[itype][jtype]*r2inv*r6inv;
+        } else forceborn = 0.0;
+
+        fpair = (forcecoul + factor_lj*forceborn) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            ecoul = v_sh;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
+              d[itype][jtype]*r6inv*r2inv - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/*
+Using erfc and expmsq provided by math_special.h
+
+See: http://lammps.sandia.gov/threads/msg61934.html
+*/
diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h
new file mode 100644
index 0000000000..00bbd5874c
--- /dev/null
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.h
@@ -0,0 +1,60 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(born/coul/wolf/cs,PairBornCoulWolfCS)
+
+#else
+
+#ifndef LMP_PAIR_BORN_COUL_WOLF_CS_H
+#define LMP_PAIR_BORN_COUL_WOLF_CS_H
+
+#include "pair_born_coul_wolf.h"
+
+namespace LAMMPS_NS {
+
+class PairBornCoulWolfCS : public PairBornCoulWolf {
+ public:
+  PairBornCoulWolfCS(class LAMMPS *);
+  virtual void compute(int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Pair style born/coul/wolf/cs requires atom attribute q
+
+An atom style that defines this attribute must be used.
+
+
+*/
diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp
new file mode 100644
index 0000000000..15de7c6777
--- /dev/null
+++ b/src/CORESHELL/pair_coul_wolf_cs.cpp
@@ -0,0 +1,145 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_coul_wolf_cs.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define EPSILON 1.0e-20
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulWolfCS::PairCoulWolfCS(LAMMPS *lmp) : PairCoulWolf( lmp )
+{
+   single_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulWolfCS::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
+  double rsq,forcecoul,factor_coul;
+  double prefactor;
+  double r;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
+
+  ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  // self and shifted coulombic energy
+
+  e_self = v_sh = 0.0;
+  e_shift = erfc(alf*cut_coul)/cut_coul;
+  f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) /
+    cut_coul;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    qisq = qtmp*qtmp;
+    e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+    if (evflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_coulsq) {
+	rsq += EPSILON;
+	// Add EPISLON for case: r = 0; Interaction must be removed
+	// by special bond
+	r = sqrt(rsq);
+	prefactor = qqrd2e*qtmp*q[j]/r;
+	erfcc = erfc(alf*r);
+	erfcd = exp(-alf*alf*r*r);
+	v_sh = (erfcc - e_shift*r) * prefactor;
+	dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+	forcecoul = dvdrr*rsq*prefactor;
+	if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+	fpair = forcecoul / rsq;
+
+	f[i][0] += delx*fpair;
+	f[i][1] += dely*fpair;
+	f[i][2] += delz*fpair;
+	if (newton_pair || j < nlocal) {
+	  f[j][0] -= delx*fpair;
+	  f[j][1] -= dely*fpair;
+	  f[j][2] -= delz*fpair;
+	}
+
+	if (eflag) {
+	  ecoul = v_sh;
+	  if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+	} else ecoul = 0.0;
+
+	if (evflag) ev_tally(i,j,nlocal,newton_pair,
+			     0.0,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* NOTES
+Using erfc and expmsq provided by math_special.h
+
+See: http://lammps.sandia.gov/threads/msg61934.html
+*/
diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h
new file mode 100644
index 0000000000..8d98b1bbc6
--- /dev/null
+++ b/src/CORESHELL/pair_coul_wolf_cs.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/wolf/cs,PairCoulWolfCS)
+
+#else
+
+#ifndef LMP_PAIR_COUL_WOLF_CS_H_
+#define LMP_PAIR_COUL_WOLF_CS_H_
+
+#include "pair_coul_wolf.h"
+
+namespace LAMMPS_NS {
+
+class PairCoulWolfCS : public PairCoulWolf {
+ public:
+  PairCoulWolfCS( class LAMMPS *);
+  virtual void compute( int, int);
+};
+
+}
+
+#endif
+#endif /* LMP_PAIR_COUL_WOLF_CS_H_ */
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair coul/wolf/cs requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+*/
diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
index e2ffda148f..d418cf20af 100644
--- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
@@ -225,10 +225,10 @@ void PairLJCutCoulLongCS::compute_inner()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -311,10 +311,10 @@ void PairLJCutCoulLongCS::compute_middle()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -412,10 +412,10 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index b833b250d4..c9b2b3f4af 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -263,22 +263,6 @@ void PairLJLongDipoleLong::init_style()
   if (force->kspace) g_ewald = force->kspace->g_ewald;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJLongDipoleLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-
-  if (id)
-    error->all(FLERR,"Pair style lj/long/dipole/long does not currently support respa");
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h
index f9fa10af11..2ace9ca301 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.h
+++ b/src/DIPOLE/pair_lj_long_dipole_long.h
@@ -34,7 +34,6 @@ class PairLJLongDipoleLong : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   void init_style();
-  void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/Depend.sh b/src/Depend.sh
index 0962dace51..a83a99ffb5 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -109,12 +109,24 @@ if (test $1 = "RIGID") then
   depend USER-OMP
 fi
 
+if (test $1 = "SNAP") then
+  depend KOKKOS
+fi
+
 if (test $1 = "USER-CGSDK") then
   depend GPU
   depend KOKKOS
   depend USER-OMP
 fi
 
+if (test $1 = "USER-DPD") then
+  depend KOKKOS
+fi
+
+if (test $1 = "USER-DRUDE") then
+  depend USER-OMP
+fi
+
 if (test $1 = "USER-FEP") then
   depend USER-OMP
 fi
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index f4aeaa2706..88f47a3dc4 100644
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -131,6 +131,8 @@ action pair_zbl_gpu.cpp
 action pair_zbl_gpu.h
 action pppm_gpu.cpp pppm.cpp
 action pppm_gpu.h pppm.cpp
+action pair_ufm_gpu.cpp
+action pair_ufm_gpu.h
 
 # edit 2 Makefile.package files to include/exclude package info
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 22ec8dde3b..87db73bd12 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -71,6 +71,22 @@ static const char cite_gpu_package[] =
   " year =    2013,\n"
   " volume =  184,\n"
   " pages =   {2785--2793}\n"
+  "}\n\n"
+  "@Article{Trung15,\n"
+  " author = {T. D. Nguyen, S. J. Plimpton},\n"
+  " title = {Accelerating dissipative particle dynamics simulations for soft matter systems},\n"
+  " journal = {Comput.~Mater.~Sci.},\n"
+  " year =    2015,\n"
+  " volume =  100,\n"
+  " pages =   {173--180}\n"
+  "}\n\n"
+  "@Article{Trung17,\n"
+  " author = {T. D. Nguyen},\n"
+  " title = {GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations},\n"
+  " journal = {Comp.~Phys.~Comm.},\n"
+  " year =    2017,\n"
+  " volume =  212,\n"
+  " pages =   {113--122}\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index ab0f499a98..9b42b0a14f 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -28,6 +28,7 @@
 #include "error.h"
 #include "neigh_request.h"
 #include "gpu_extra.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index a2b339db9a..c29b49631c 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -28,6 +28,7 @@
 #include "error.h"
 #include "neigh_request.h"
 #include "gpu_extra.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index a8cb695b3a..01cc63a9f9 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -43,7 +43,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
                    double **b, double **offset, double *special_lj, const int nlocal,
                    const int nall, const int max_nbors, const int maxspecial,
                    const double cell_size, int &gpu_mode, FILE *screen);
-int gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
+void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
                    double **b, double **offset);
 void gauss_gpu_clear();
 int ** gauss_gpu_compute_n(const int ago, const int inum,
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 8ea7a7f07b..0c09cb1d51 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -56,7 +56,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   double **host_cut_ljsq, double host_cut_coulsq,
                   double *host_special_coul, const double qqrd2e,
                   const double g_ewald);
-int ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                     double **host_lj2, double **host_lj3, double **host_lj4,
                     double **offset, double **host_lj_cutsq);
 void ljcl_gpu_clear();
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index ef97269772..feba9ed88b 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -45,7 +45,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 
-int ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
                    double **offset);
 
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index 33bbf60600..43ec1ec45a 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -45,7 +45,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const int nlocal, const int nall, const int max_nbors,
                  const int maxspecial, const double cell_size, int &gpu_mode,
                  FILE *screen);
-int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
                    double **offset, double **shift);
 void lje_gpu_clear();
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
new file mode 100644
index 0000000000..96af0dc069
--- /dev/null
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -0,0 +1,240 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+ 
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+ 
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author:
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_ufm_gpu.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "integrate.h"
+#include "memory.h"
+#include "error.h"
+#include "neigh_request.h"
+#include "universe.h"
+#include "update.h"
+#include "domain.h"
+#include 
+#include "gpu_extra.h"
+
+using namespace LAMMPS_NS;
+
+// External functions from cuda library for atom decomposition
+
+int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
+                 double **host_uf2, double **host_uf3, double **host_uf4,
+                 double **offset, double *special_lj, const int nlocal,
+                 const int nall, const int max_nbors, const int maxspecial,
+                 const double cell_size, int &gpu_mode, FILE *screen);
+
+int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
+                   double **host_uf2, double **host_uf3, double **host_uf4,
+		   double **offset);
+
+void ufml_gpu_clear();
+int ** ufml_gpu_compute_n(const int ago, const int inum,
+                         const int nall, double **host_x, int *host_type,
+                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+                         tagint **special, const bool eflag, const bool vflag,
+                         const bool eatom, const bool vatom, int &host_start,
+                         int **ilist, int **jnum,
+                         const double cpu_time, bool &success);
+void ufml_gpu_compute(const int ago, const int inum, const int nall,
+                     double **host_x, int *host_type, int *ilist, int *numj,
+                     int **firstneigh, const bool eflag, const bool vflag,
+                     const bool eatom, const bool vatom, int &host_start,
+                     const double cpu_time, bool &success);
+double ufml_gpu_bytes();
+
+/* ---------------------------------------------------------------------- */
+
+PairUFMGPU::PairUFMGPU(LAMMPS *lmp) : PairUFM(lmp), gpu_mode(GPU_FORCE)
+{
+  respa_enable = 0;
+  cpu_time = 0.0;
+  GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairUFMGPU::~PairUFMGPU()
+{
+  ufml_gpu_clear();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairUFMGPU::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  int nall = atom->nlocal + atom->nghost;
+  int inum, host_start;
+
+  bool success = true;
+  int *ilist, *numneigh, **firstneigh;
+  if (gpu_mode != GPU_FORCE) {
+    inum = atom->nlocal;
+    firstneigh = ufml_gpu_compute_n(neighbor->ago, inum, nall,
+                                   atom->x, atom->type, domain->sublo,
+                                   domain->subhi, atom->tag, atom->nspecial,
+                                   atom->special, eflag, vflag, eflag_atom,
+                                   vflag_atom, host_start,
+                                   &ilist, &numneigh, cpu_time, success);
+  } else {
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+    ufml_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
+                    ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
+                    vflag_atom, host_start, cpu_time, success);
+  }
+  if (!success)
+    error->one(FLERR,"Insufficient memory on accelerator");
+
+  if (host_startnewton_pair)
+    error->all(FLERR,"Cannot use newton pair with ufm/gpu pair style");
+
+  // Repeat cutsq calculation because done after call to init_style
+  double maxcut = -1.0;
+  double cut;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i,j);
+        cut *= cut;
+        if (cut > maxcut)
+          maxcut = cut;
+        cutsq[i][j] = cutsq[j][i] = cut;
+      } else
+        cutsq[i][j] = cutsq[j][i] = 0.0;
+    }
+  }
+  double cell_size = sqrt(maxcut) + neighbor->skin;
+
+  int maxspecial=0;
+  if (atom->molecular)
+    maxspecial=atom->maxspecial;
+  int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4,
+                             offset, force->special_lj, atom->nlocal,
+                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             cell_size, gpu_mode, screen);
+  GPU_EXTRA::check_flag(success,error,world);
+
+  if (gpu_mode == GPU_FORCE) {
+    int irequest = neighbor->request(this,instance_me);
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full = 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairUFMGPU::reinit()
+{
+  Pair::reinit();
+
+  ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairUFMGPU::memory_usage()
+{
+  double bytes = Pair::memory_usage();
+  return bytes + ufml_gpu_bytes();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairUFMGPU::cpu_compute(int start, int inum, int eflag, int vflag,
+                               int *ilist, int *numneigh, int **firstneigh) {
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,expuf,factor_lj;
+  int *jlist;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  double *special_lj = force->special_lj;
+
+
+  // loop over neighbors of my atoms
+
+  for (ii = start; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+	expuf = exp(- rsq * uf2[itype][jtype]);
+        fpair = factor_lj * uf1[itype][jtype] * expuf /(1.0 - expuf);
+
+	f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        if (eflag) {
+          evdwl = -factor_lj * uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype];
+        }
+
+        if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h
new file mode 100644
index 0000000000..59b883f3aa
--- /dev/null
+++ b/src/GPU/pair_ufm_gpu.h
@@ -0,0 +1,65 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author:
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(ufm/gpu,PairUFMGPU)
+
+#else
+
+#ifndef LMP_PAIR_UFM_GPU_H
+#define LMP_PAIR_UFM_GPU_H
+
+#include "pair_ufm.h"
+
+namespace LAMMPS_NS {
+
+class PairUFMGPU : public PairUFM {
+ public:
+  PairUFMGPU(LAMMPS *lmp);
+  ~PairUFMGPU();
+  void cpu_compute(int, int, int, int, int *, int *, int **);
+  void compute(int, int);
+  void init_style();
+  void reinit();
+  double memory_usage();
+
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
+
+ private:
+  int gpu_mode;
+  double cpu_time;
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Insufficient memory on accelerator
+
+There is insufficient memory on one of the devices specified for the gpu
+package
+
+E: Cannot use newton pair with ufm/gpu pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index eeec94fdf7..033c35dbac 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -30,6 +30,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "neighbor.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index a09b9dfa42..d1c5d4c9c7 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -30,6 +30,8 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "comm.h"
+#include "neighbor.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp
index e52aac10db..9723531625 100644
--- a/src/GRANULAR/pair_gran_hertz_history.cpp
+++ b/src/GRANULAR/pair_gran_hertz_history.cpp
@@ -24,6 +24,7 @@
 #include "update.h"
 #include "force.h"
 #include "fix.h"
+#include "fix_neigh_history.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "comm.h"
@@ -95,8 +96,8 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = list->listhistory->firstneigh;
-  firstshear = list->listhistory->firstdouble;
+  firsttouch = fix_history->firstflag;
+  firstshear = fix_history->firstvalue;
 
   // loop over neighbors of my atoms
 
@@ -407,7 +408,7 @@ double PairGranHertzHistory::single(int i, int j, int itype, int jtype,
 
   int jnum = list->numneigh[i];
   int *jlist = list->firstneigh[i];
-  double *allshear = list->listhistory->firstdouble[i];
+  double *allshear = fix_history->firstvalue[i];
 
   for (int jj = 0; jj < jnum; jj++) {
     neighprev++;
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index e9662c9e73..4f120150de 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -27,7 +27,7 @@
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
-#include "fix_shear_history.h"
+#include "fix_neigh_history.h"
 #include "comm.h"
 #include "neighbor.h"
 #include "neigh_list.h"
@@ -64,7 +64,7 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
 PairGranHookeHistory::~PairGranHookeHistory()
 {
   delete [] svector;
-  if (fix_history) modify->delete_fix("SHEAR_HISTORY");
+  if (fix_history) modify->delete_fix("NEIGH_HISTORY");
 
   if (allocated) {
     memory->destroy(setflag);
@@ -137,8 +137,8 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = listhistory->firstneigh;
-  firstshear = listhistory->firstdouble;
+  firsttouch = fix_history->firstflag;
+  firstshear = fix_history->firstvalue;
 
   // loop over neighbors of my atoms
 
@@ -400,35 +400,28 @@ void PairGranHookeHistory::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,"Pair granular requires ghost atoms store velocity");
 
-  // need a granular neigh list and optionally a granular history neigh list
+  // need a granular neigh list
 
   int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->size = 1;
-  if (history) {
-    irequest = neighbor->request(this,instance_me);
-    neighbor->requests[irequest]->id = 1;
-    neighbor->requests[irequest]->history = 1;
-    neighbor->requests[irequest]->dnum = 3;
-  }
+  if (history) neighbor->requests[irequest]->history = 1;
 
   dt = update->dt;
 
-  // if shear history is stored:
   // if first init, create Fix needed for storing shear history
 
   if (history && fix_history == NULL) {
     char dnumstr[16];
     sprintf(dnumstr,"%d",3);
     char **fixarg = new char*[4];
-    fixarg[0] = (char *) "SHEAR_HISTORY";
+    fixarg[0] = (char *) "NEIGH_HISTORY";
     fixarg[1] = (char *) "all";
-    fixarg[2] = (char *) "SHEAR_HISTORY";
+    fixarg[2] = (char *) "NEIGH_HISTORY";
     fixarg[3] = dnumstr;
-    modify->add_fix(4,fixarg);
+    modify->add_fix(4,fixarg,1);
     delete [] fixarg;
-    fix_history = (FixShearHistory *) modify->fix[modify->nfix-1];
+    fix_history = (FixNeighHistory *) modify->fix[modify->nfix-1];
     fix_history->pair = this;
-    neighbor->requests[irequest]->fix_history = fix_history;
   }
 
   // check for FixFreeze and set freeze_group_bit
@@ -494,23 +487,12 @@ void PairGranHookeHistory::init_style()
   // set fix which stores history info
 
   if (history) {
-    int ifix = modify->find_fix("SHEAR_HISTORY");
-    if (ifix < 0) error->all(FLERR,"Could not find pair fix ID");
-    fix_history = (FixShearHistory *) modify->fix[ifix];
+    int ifix = modify->find_fix("NEIGH_HISTORY");
+    if (ifix < 0) error->all(FLERR,"Could not find pair fix neigh history ID");
+    fix_history = (FixNeighHistory *) modify->fix[ifix];
   }
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   optional granular history list
-------------------------------------------------------------------------- */
-
-void PairGranHookeHistory::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listhistory = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
@@ -704,7 +686,7 @@ double PairGranHookeHistory::single(int i, int j, int itype, int jtype,
 
   int jnum = list->numneigh[i];
   int *jlist = list->firstneigh[i];
-  double *allshear = list->listhistory->firstdouble[i];
+  double *allshear = fix_history->firstvalue[i];
 
   for (int jj = 0; jj < jnum; jj++) {
     neighprev++;
@@ -797,14 +779,3 @@ double PairGranHookeHistory::memory_usage()
   double bytes = nmax * sizeof(double);
   return bytes;
 }
-
-/* ----------------------------------------------------------------------
-   return ptr to FixShearHistory class
-   called by Neighbor when setting up neighbor lists
-------------------------------------------------------------------------- */
-
-void *PairGranHookeHistory::extract(const char *str, int &dim)
-{
-  if (strcmp(str,"history") == 0) return (void *) fix_history;
-  return NULL;
-}
diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h
index afeab93413..f02cccd55e 100644
--- a/src/GRANULAR/pair_gran_hooke_history.h
+++ b/src/GRANULAR/pair_gran_hooke_history.h
@@ -32,7 +32,6 @@ class PairGranHookeHistory : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   void init_style();
-  void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
@@ -43,7 +42,6 @@ class PairGranHookeHistory : public Pair {
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
   double memory_usage();
-  void *extract(const char *, int &);
 
  protected:
   double kn,kt,gamman,gammat,xmu;
@@ -56,7 +54,7 @@ class PairGranHookeHistory : public Pair {
   double *onerad_dynamic,*onerad_frozen;
   double *maxrad_dynamic,*maxrad_frozen;
 
-  class FixShearHistory *fix_history;
+  class FixNeighHistory *fix_history;
 
   // storage of rigid body masses for use in granular interactions
 
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 790b9224c2..c6fab2a1b1 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -28,8 +28,20 @@ action () {
 
 # force rebuild of files with LMP_KOKKOS switch
 
-touch ../accelerator_kokkos.h
-touch ../memory.h
+KOKKOS_INSTALLED=0
+if (test -e ../Makefile.package) then
+  KOKKOS_INSTALLED=`grep DLMP_KOKKOS ../Makefile.package | wc -l`
+fi 
+
+if (test $mode = 1) then
+  if (test $KOKKOS_INSTALLED = 0) then
+    touch ../accelerator_kokkos.h
+  fi
+elif (test $mode = 0) then
+  if (test $KOKKOS_INSTALLED = 1) then
+    touch ../accelerator_kokkos.h
+  fi
+fi
 
 # list of files with optional dependcies
 
@@ -49,8 +61,12 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp
 action atom_vec_bond_kokkos.h atom_vec_bond.h
 action atom_vec_charge_kokkos.cpp
 action atom_vec_charge_kokkos.h
+action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp
+action atom_vec_dpd_kokkos.h atom_vec_dpd.h
 action atom_vec_full_kokkos.cpp atom_vec_full.cpp
 action atom_vec_full_kokkos.h atom_vec_full.h
+action atom_vec_hybrid_kokkos.cpp
+action atom_vec_hybrid_kokkos.h
 action atom_vec_kokkos.cpp
 action atom_vec_kokkos.h
 action atom_vec_molecular_kokkos.cpp atom_vec_molecular.cpp
@@ -77,6 +93,8 @@ action domain_kokkos.cpp
 action domain_kokkos.h
 action fix_deform_kokkos.cpp
 action fix_deform_kokkos.h
+action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
+action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h  
 action fix_langevin_kokkos.cpp
 action fix_langevin_kokkos.h
 action fix_nh_kokkos.cpp
@@ -89,6 +107,8 @@ action fix_nve_kokkos.cpp
 action fix_nve_kokkos.h
 action fix_nvt_kokkos.cpp
 action fix_nvt_kokkos.h
+action fix_property_atom_kokkos.cpp
+action fix_property_atom_kokkos.h
 action fix_qeq_reax_kokkos.cpp fix_qeq_reax.cpp
 action fix_qeq_reax_kokkos.h fix_qeq_reax.h
 action fix_reaxc_bonds_kokkos.cpp fix_reaxc_bonds.cpp
@@ -97,10 +117,18 @@ action fix_reaxc_species_kokkos.cpp fix_reaxc_species.cpp
 action fix_reaxc_species_kokkos.h fix_reaxc_species.h
 action fix_setforce_kokkos.cpp
 action fix_setforce_kokkos.h
+action fix_shardlow_kokkos.cpp fix_shardlow.cpp
+action fix_shardlow_kokkos.h fix_shardlow.h
 action fix_momentum_kokkos.cpp
 action fix_momentum_kokkos.h
+action fix_wall_lj93_kokkos.cpp
+action fix_wall_lj93_kokkos.h
 action fix_wall_reflect_kokkos.cpp
 action fix_wall_reflect_kokkos.h
+action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp
+action fix_dpd_energy_kokkos.h fix_dpd_energy.h
+action fix_rx_kokkos.cpp fix_rx.cpp
+action fix_rx_kokkos.h fix_rx.h
 action gridcomm_kokkos.cpp gridcomm.cpp
 action gridcomm_kokkos.h gridcomm.h
 action improper_class2_kokkos.cpp improper_class2.cpp 
@@ -109,8 +137,9 @@ action improper_harmonic_kokkos.cpp improper_harmonic.cpp
 action improper_harmonic_kokkos.h improper_harmonic.h
 action kokkos.cpp
 action kokkos.h
-action kokkos_type.h
+action kokkos_base.h
 action kokkos_few.h
+action kokkos_type.h
 action memory_kokkos.h
 action modify_kokkos.cpp
 action modify_kokkos.h
@@ -122,10 +151,18 @@ action neighbor_kokkos.cpp
 action neighbor_kokkos.h
 action npair_copy_kokkos.cpp
 action npair_copy_kokkos.h
+action npair_halffull_kokkos.cpp
+action npair_halffull_kokkos.h
+action npair_skip_kokkos.cpp
+action npair_skip_kokkos.h
 action npair_kokkos.cpp
 action npair_kokkos.h
+action npair_ssa_kokkos.cpp npair_half_bin_newton_ssa.cpp
+action npair_ssa_kokkos.h npair_half_bin_newton_ssa.h
 action nbin_kokkos.cpp
 action nbin_kokkos.h
+action nbin_ssa_kokkos.cpp nbin_ssa.cpp
+action nbin_ssa_kokkos.h nbin_ssa.h
 action math_special_kokkos.cpp
 action math_special_kokkos.h
 action pair_buck_coul_cut_kokkos.cpp
@@ -144,12 +181,20 @@ action pair_coul_long_kokkos.cpp pair_coul_long.cpp
 action pair_coul_long_kokkos.h pair_coul_long.h
 action pair_coul_wolf_kokkos.cpp
 action pair_coul_wolf_kokkos.h
+action pair_dpd_fdt_energy_kokkos.cpp pair_dpd_fdt_energy.cpp
+action pair_dpd_fdt_energy_kokkos.h pair_dpd_fdt_energy.h
 action pair_eam_kokkos.cpp pair_eam.cpp
 action pair_eam_kokkos.h pair_eam.h
 action pair_eam_alloy_kokkos.cpp pair_eam_alloy.cpp
 action pair_eam_alloy_kokkos.h pair_eam_alloy.h
 action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp
 action pair_eam_fs_kokkos.h pair_eam_fs.h
+action pair_exp6_rx_kokkos.cpp pair_exp6_rx.cpp
+action pair_exp6_rx_kokkos.h pair_exp6_rx.h
+action pair_hybrid_kokkos.cpp
+action pair_hybrid_kokkos.h
+action pair_hybrid_overlay_kokkos.cpp
+action pair_hybrid_overlay_kokkos.h
 action pair_kokkos.h
 action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp
 action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h
@@ -183,24 +228,39 @@ action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp
 action pair_lj_sdk_kokkos.h pair_lj_sdk.h
 action pair_morse_kokkos.cpp
 action pair_morse_kokkos.h
+action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp
+action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h
 action pair_reaxc_kokkos.cpp pair_reaxc.cpp
 action pair_reaxc_kokkos.h pair_reaxc.h
+action pair_snap_kokkos.cpp pair_snap.cpp
+action pair_snap_kokkos.h pair_snap.h
+action pair_snap_kokkos_impl.h pair_snap.cpp
 action pair_sw_kokkos.cpp pair_sw.cpp
 action pair_sw_kokkos.h pair_sw.h
 action pair_vashishta_kokkos.cpp pair_vashishta.cpp
 action pair_vashishta_kokkos.h pair_vashishta.h
 action pair_table_kokkos.cpp
 action pair_table_kokkos.h
+action pair_table_rx_kokkos.cpp pair_table_rx.cpp
+action pair_table_rx_kokkos.h pair_table_rx.h
 action pair_tersoff_kokkos.cpp pair_tersoff.cpp
 action pair_tersoff_kokkos.h pair_tersoff.h
 action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
 action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
 action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
 action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
+action pair_yukawa_kokkos.cpp
+action pair_yukawa_kokkos.h
+action pair_zbl_kokkos.cpp
+action pair_zbl_kokkos.h
 action pppm_kokkos.cpp pppm.cpp
 action pppm_kokkos.h pppm.h
+action rand_pool_wrap_kokkos.cpp
+action rand_pool_wrap_kokkos.h
 action region_block_kokkos.cpp
 action region_block_kokkos.h
+action sna_kokkos.h sna.h
+action sna_kokkos_impl.h sna.cpp
 action verlet_kokkos.cpp
 action verlet_kokkos.h
 
diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 8dd22022d8..59a20c25df 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -24,7 +24,7 @@
 #include "comm.h"
 #include "force.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -51,8 +51,8 @@ template
 AngleCharmmKokkos::~AngleCharmmKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -71,15 +71,15 @@ void AngleCharmmKokkos::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     //if(k_eatom.dimension_0()destroy_kokkos(k_eatom,eatom);
-      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view();
     //}
   }
   if (vflag_atom) {
     //if(k_vatom.dimension_0()destroy_kokkos(k_vatom,vatom);
-      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
       d_vatom = k_vatom.template view();
     //}
   }
@@ -271,10 +271,10 @@ void AngleCharmmKokkos::coeff(int narg, char **arg)
   Kokkos::DualView k_k_ub("AngleCharmm::k_ub",n+1);
   Kokkos::DualView k_r_ub("AngleCharmm::r_ub",n+1);
 
-  d_k = k_k.d_view;
-  d_theta0 = k_theta0.d_view;
-  d_k_ub = k_k_ub.d_view;
-  d_r_ub = k_r_ub.d_view;
+  d_k = k_k.template view();
+  d_theta0 = k_theta0.template view();
+  d_k_ub = k_k_ub.template view();
+  d_r_ub = k_r_ub.template view();
 
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index e851e9d500..108b4f48f2 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -24,7 +24,7 @@
 #include "comm.h"
 #include "force.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -51,8 +51,8 @@ template
 AngleClass2Kokkos::~AngleClass2Kokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -70,13 +70,13 @@ void AngleClass2Kokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
     d_eatom = k_eatom.template view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
     d_vatom = k_vatom.template view();
   }
 
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 9fd237ddb3..dd5a1e26c7 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -24,7 +24,7 @@
 #include "comm.h"
 #include "force.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -51,8 +51,8 @@ template
 AngleHarmonicKokkos::~AngleHarmonicKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -70,13 +70,13 @@ void AngleHarmonicKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
     d_eatom = k_eatom.template view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
     d_vatom = k_vatom.template view();
   }
 
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index 577eff2364..4ecead5b1d 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "update.h"
 #include "domain.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "kokkos.h"
 
@@ -33,46 +33,60 @@ AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp) {}
 
 AtomKokkos::~AtomKokkos()
 {
-  memory->destroy_kokkos(k_tag, tag);
-  memory->destroy_kokkos(k_mask, mask);
-  memory->destroy_kokkos(k_type, type);
-  memory->destroy_kokkos(k_image, image);
-  memory->destroy_kokkos(k_molecule, molecule);
+  memoryKK->destroy_kokkos(k_tag, tag);
+  memoryKK->destroy_kokkos(k_mask, mask);
+  memoryKK->destroy_kokkos(k_type, type);
+  memoryKK->destroy_kokkos(k_image, image);
+  memoryKK->destroy_kokkos(k_molecule, molecule);
 
-  memory->destroy_kokkos(k_x, x);
-  memory->destroy_kokkos(k_v, v);
-  memory->destroy_kokkos(k_f, f);
+  memoryKK->destroy_kokkos(k_x, x);
+  memoryKK->destroy_kokkos(k_v, v);
+  memoryKK->destroy_kokkos(k_f, f);
 
-  memory->destroy_kokkos(k_mass, mass);
-  memory->destroy_kokkos(k_q, q);
+  memoryKK->destroy_kokkos(k_mass, mass);
+  memoryKK->destroy_kokkos(k_q, q);
 
-  memory->destroy_kokkos(k_radius, radius);
-  memory->destroy_kokkos(k_rmass, rmass);
-  memory->destroy_kokkos(k_omega, omega);
-  memory->destroy_kokkos(k_torque, torque);
+  memoryKK->destroy_kokkos(k_radius, radius);
+  memoryKK->destroy_kokkos(k_rmass, rmass);
+  memoryKK->destroy_kokkos(k_omega, omega);
+  memoryKK->destroy_kokkos(k_angmom, angmom);
+  memoryKK->destroy_kokkos(k_torque, torque);
 
-  memory->destroy_kokkos(k_nspecial, nspecial);
-  memory->destroy_kokkos(k_special, special);
-  memory->destroy_kokkos(k_num_bond, num_bond);
-  memory->destroy_kokkos(k_bond_type, bond_type);
-  memory->destroy_kokkos(k_bond_atom, bond_atom);
-  memory->destroy_kokkos(k_num_angle, num_angle);
-  memory->destroy_kokkos(k_angle_type, angle_type);
-  memory->destroy_kokkos(k_angle_atom1, angle_atom1);
-  memory->destroy_kokkos(k_angle_atom2, angle_atom2);
-  memory->destroy_kokkos(k_angle_atom3, angle_atom3);
-  memory->destroy_kokkos(k_num_dihedral, num_dihedral);
-  memory->destroy_kokkos(k_dihedral_type, dihedral_type);
-  memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
-  memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
-  memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
-  memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
-  memory->destroy_kokkos(k_num_improper, num_improper);
-  memory->destroy_kokkos(k_improper_type, improper_type);
-  memory->destroy_kokkos(k_improper_atom1, improper_atom1);
-  memory->destroy_kokkos(k_improper_atom2, improper_atom2);
-  memory->destroy_kokkos(k_improper_atom3, improper_atom3);
-  memory->destroy_kokkos(k_improper_atom4, improper_atom4);
+  memoryKK->destroy_kokkos(k_nspecial, nspecial);
+  memoryKK->destroy_kokkos(k_special, special);
+  memoryKK->destroy_kokkos(k_num_bond, num_bond);
+  memoryKK->destroy_kokkos(k_bond_type, bond_type);
+  memoryKK->destroy_kokkos(k_bond_atom, bond_atom);
+  memoryKK->destroy_kokkos(k_num_angle, num_angle);
+  memoryKK->destroy_kokkos(k_angle_type, angle_type);
+  memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);
+  memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);
+  memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);
+  memoryKK->destroy_kokkos(k_num_dihedral, num_dihedral);
+  memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);
+  memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
+  memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
+  memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
+  memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
+  memoryKK->destroy_kokkos(k_num_improper, num_improper);
+  memoryKK->destroy_kokkos(k_improper_type, improper_type);
+  memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);
+  memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);
+  memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
+  memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
+
+  // USER-DPD package
+  memoryKK->destroy_kokkos(k_uCond,uCond);
+  memoryKK->destroy_kokkos(k_uMech,uMech);
+  memoryKK->destroy_kokkos(k_uChem,uChem);
+  memoryKK->destroy_kokkos(k_uCG,uCG);
+  memoryKK->destroy_kokkos(k_uCGnew,uCGnew);
+  memoryKK->destroy_kokkos(k_rho,rho);
+  memoryKK->destroy_kokkos(k_dpdTheta,dpdTheta);
+  memoryKK->destroy_kokkos(k_duChem,duChem);
+
+  memoryKK->destroy_kokkos(k_dvector,dvector);
+  dvector = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -218,38 +232,95 @@ void AtomKokkos::sort()
 void AtomKokkos::grow(unsigned int mask){
 
   if (mask & SPECIAL_MASK){
-    memory->destroy_kokkos(k_special, special);
+    memoryKK->destroy_kokkos(k_special, special);
     sync(Device, mask);
     modified(Device, mask);
-    memory->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");
+    memoryKK->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");
     avec->grow_reset();
     sync(Host, mask);
   }
 }
 
+/* ----------------------------------------------------------------------
+   add a custom variable with name of type flag = 0/1 for int/double
+   assumes name does not already exist
+   return index in ivector or dvector of its location
+------------------------------------------------------------------------- */
+
+int AtomKokkos::add_custom(const char *name, int flag)
+{
+  int index;
+
+  if (flag == 0) {
+    index = nivector;
+    nivector++;
+    iname = (char **) memory->srealloc(iname,nivector*sizeof(char *),
+                                       "atom:iname");
+    int n = strlen(name) + 1;
+    iname[index] = new char[n];
+    strcpy(iname[index],name);
+    ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *),
+                                        "atom:ivector");
+    memory->create(ivector[index],nmax,"atom:ivector");
+  } else {
+    index = ndvector;
+    ndvector++;
+    dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *),
+                                       "atom:dname");
+    int n = strlen(name) + 1;
+    dname[index] = new char[n];
+    strcpy(dname[index],name);
+    memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,
+                        "atom:dvector");
+  }
+
+  return index;
+}
+
+/* ----------------------------------------------------------------------
+   remove a custom variable of type flag = 0/1 for int/double at index
+   free memory for vector and name and set ptrs to NULL
+   ivector/dvector and iname/dname lists never shrink
+------------------------------------------------------------------------- */
+
+void AtomKokkos::remove_custom(int flag, int index)
+{
+  if (flag == 0) {
+    memory->destroy(ivector[index]);
+    ivector[index] = NULL;
+    delete [] iname[index];
+    iname[index] = NULL;
+  } else {
+    //memoryKK->destroy_kokkos(dvector);
+    dvector[index] = NULL;
+    delete [] dname[index];
+    dname[index] = NULL;
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void AtomKokkos::deallocate_topology()
 {
-  memory->destroy_kokkos(k_bond_type, bond_type);
-  memory->destroy_kokkos(k_bond_atom, bond_atom);
+  memoryKK->destroy_kokkos(k_bond_type, bond_type);
+  memoryKK->destroy_kokkos(k_bond_atom, bond_atom);
 
-  memory->destroy_kokkos(k_angle_type, angle_type);
-  memory->destroy_kokkos(k_angle_atom1, angle_atom1);
-  memory->destroy_kokkos(k_angle_atom2, angle_atom2);
-  memory->destroy_kokkos(k_angle_atom3, angle_atom3);
+  memoryKK->destroy_kokkos(k_angle_type, angle_type);
+  memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);
+  memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);
+  memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);
 
-  memory->destroy_kokkos(k_dihedral_type, dihedral_type);
-  memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
-  memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
-  memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
-  memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
+  memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);
+  memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
+  memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
+  memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
+  memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
 
-  memory->destroy_kokkos(k_improper_type, improper_type);
-  memory->destroy_kokkos(k_improper_atom1, improper_atom1);
-  memory->destroy_kokkos(k_improper_atom2, improper_atom2);
-  memory->destroy_kokkos(k_improper_atom3, improper_atom3);
-  memory->destroy_kokkos(k_improper_atom4, improper_atom4);
+  memoryKK->destroy_kokkos(k_improper_type, improper_type);
+  memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);
+  memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);
+  memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
+  memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index 05aae712d9..2245023189 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -34,6 +34,7 @@ class AtomKokkos : public Atom {
   DAT::tdual_float_1d k_radius;
   DAT::tdual_float_1d k_rmass;
   DAT::tdual_v_array k_omega;
+  DAT::tdual_v_array k_angmom;
   DAT::tdual_f_array k_torque;
   DAT::tdual_tagint_1d k_molecule;
   DAT::tdual_int_2d k_nspecial;
@@ -51,6 +52,14 @@ class AtomKokkos : public Atom {
   DAT::tdual_int_2d k_improper_type;
   DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4;
 
+  DAT::tdual_float_2d k_dvector;
+
+
+// USER-DPD package
+  DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew,
+                       k_rho,k_dpdTheta,k_duChem;
+
+
   AtomKokkos(class LAMMPS *);
   ~AtomKokkos();
 
@@ -60,6 +69,8 @@ class AtomKokkos : public Atom {
   void sync_overlapping_device(const ExecutionSpace space, unsigned int mask);
   virtual void sort();
   virtual void grow(unsigned int mask);
+  int add_custom(const char *, int);
+  void remove_custom(int, int);
   virtual void deallocate_topology();
   void sync_modify(ExecutionSpace, unsigned int, unsigned int);
  private:
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 34b868aadc..a9e55f530a 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -68,33 +68,33 @@ void AtomVecAngleKokkos::grow(int n)
   sync(Device,ALL_MASK);
   modified(Device,ALL_MASK);
 
-  memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
-  memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
-  memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
-  memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
 
-  memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
-  memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
-  memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
-  memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
-  memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
-  memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
+  memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+  memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+  memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
                       "atom:special");
-  memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
-  memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+  memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
                       "atom:bond_type");
-  memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
                       "atom:bond_atom");
 
-  memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
-  memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
+  memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
                       "atom:angle_type");
-  memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
                       "atom:angle_atom1");
-  memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
                       "atom:angle_atom2");
-  memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
                       "atom:angle_atom3");
 
   grow_reset();
@@ -308,7 +308,6 @@ int AtomVecAngleKokkos::pack_comm_kokkos(const int &n,
         Kokkos::parallel_for(n,f);
       }
     }
-    LMPHostType::fence();
   } else {
     sync(Device,X_MASK);
     if(pbc_flag) {
@@ -336,7 +335,6 @@ int AtomVecAngleKokkos::pack_comm_kokkos(const int &n,
         Kokkos::parallel_for(n,f);
       }
     }
-    LMPDeviceType::fence();
   }
 
   return n*size_forward;
@@ -430,7 +428,6 @@ int AtomVecAngleKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &li
       Kokkos::parallel_for(n,f);
       }
     }
-    LMPHostType::fence();
   } else {
     sync(Device,X_MASK);
     modified(Device,X_MASK);
@@ -463,7 +460,6 @@ int AtomVecAngleKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &li
       Kokkos::parallel_for(n,f);
       }
     }
-    LMPDeviceType::fence();
   }
 	return n*3;
 }
@@ -501,13 +497,11 @@ void AtomVecAngleKokkos::unpack_comm_kokkos(const int &n, const int &first,
     modified(Host,X_MASK);
     struct AtomVecAngleKokkos_UnpackComm f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   } else {
     sync(Device,X_MASK);
     modified(Device,X_MASK);
     struct AtomVecAngleKokkos_UnpackComm f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -753,13 +747,11 @@ int AtomVecAngleKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecAngleKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
 
   } else {
@@ -769,13 +761,11 @@ int AtomVecAngleKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecAngleKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
   }
   return n*size_border;
@@ -977,12 +967,10 @@ void AtomVecAngleKokkos::unpack_border_kokkos(const int &n, const int &first,
     struct AtomVecAngleKokkos_UnpackBorder
       f(buf.view(),h_x,h_tag,h_type,h_mask,h_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPHostType::fence();
   } else {
     struct AtomVecAngleKokkos_UnpackBorder
       f(buf.view(),d_x,d_tag,d_type,d_mask,d_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -1241,13 +1229,11 @@ int AtomVecAngleKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_
     AtomVecAngleKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPHostType::fence();
     return nsend*elements;
   } else {
     AtomVecAngleKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPDeviceType::fence();
     return nsend*elements;
   }
 }
@@ -1405,7 +1391,6 @@ int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int n
     AtomVecAngleKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPHostType::fence();
     return k_count.h_view(0);
   } else {
     k_count.h_view(0) = nlocal;
@@ -1414,7 +1399,6 @@ int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int n
     AtomVecAngleKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPDeviceType::fence();
     k_count.modify();
     k_count.sync();
 
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 0a477b0386..abdd48fce5 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef ATOM_CLASS
 
 AtomStyle(angle/kk,AtomVecAngleKokkos)
+AtomStyle(angle/kk/device,AtomVecAngleKokkos)
+AtomStyle(angle/kk/host,AtomVecAngleKokkos)
 
 #else
 
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index d040bd3553..f021c45db6 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -64,14 +64,14 @@ void AtomVecAtomicKokkos::grow(int n)
   sync(Device,ALL_MASK);
   modified(Device,ALL_MASK);
 
-  memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
-  memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
-  memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
-  memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
 
-  memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
-  memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
-  memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
   grow_reset();
   sync(Host,ALL_MASK);
@@ -136,456 +136,6 @@ void AtomVecAtomicKokkos::copy(int i, int j, int delflag)
 
 /* ---------------------------------------------------------------------- */
 
-template
-struct AtomVecAtomicKokkos_PackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_xfloat_2d_um _buf;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecAtomicKokkos_PackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-      _x(x.view()),_list(list.view()),_iswap(iswap),
-      _xprd(xprd),_yprd(yprd),_zprd(zprd),
-      _xy(xy),_xz(xz),_yz(yz) {
-        const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3;
-        const size_t elements = 3;
-        buffer_view(_buf,buf,maxsend,elements);
-        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _buf(i,0) = _x(j,0);
-          _buf(i,1) = _x(j,1);
-          _buf(i,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
-          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
-          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecAtomicKokkos::pack_comm_kokkos(const int &n,
-                                          const DAT::tdual_int_2d &list,
-                                          const int & iswap,
-                                          const DAT::tdual_xfloat_2d &buf,
-                                          const int &pbc_flag,
-                                          const int* const pbc)
-{
-  // Check whether to always run forward communication on the host
-  // Choose correct forward PackComm kernel
-
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecAtomicKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-
-	return n*size_forward;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecAtomicKokkos_PackCommSelf {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_x_array _xw;
-  int _nfirst;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecAtomicKokkos_PackCommSelf(
-      const typename DAT::tdual_x_array &x,
-      const int &nfirst,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-      _x(x.view()),_xw(x.view()),_nfirst(nfirst),_list(list.view()),_iswap(iswap),
-      _xprd(xprd),_yprd(yprd),_zprd(zprd),
-      _xy(xy),_xz(xz),_yz(yz) {
-        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _xw(i+_nfirst,0) = _x(j,0);
-          _xw(i+_nfirst,1) = _x(j,1);
-          _xw(i+_nfirst,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecAtomicKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
-										const int nfirst, const int &pbc_flag, const int* const pbc) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecAtomicKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-	return n*3;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecAtomicKokkos_UnpackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array _x;
-  typename ArrayTypes::t_xfloat_2d_const _buf;
-  int _first;
-
-  AtomVecAtomicKokkos_UnpackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const int& first):_x(x.view()),_buf(buf.view()),
-                        _first(first) {};
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-      _x(i+_first,0) = _buf(i,0);
-      _x(i+_first,1) = _buf(i,1);
-      _x(i+_first,2) = _buf(i,2);
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecAtomicKokkos::unpack_comm_kokkos(const int &n, const int &first,
-    const DAT::tdual_xfloat_2d &buf ) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    struct AtomVecAtomicKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    struct AtomVecAtomicKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecAtomicKokkos::pack_comm(int n, int *list, double *buf,
-                             int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0) + dx;
-      buf[m++] = h_x(j,1) + dy;
-      buf[m++] = h_x(j,2) + dz;
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecAtomicKokkos::pack_comm_vel(int n, int *list, double *buf,
-                                 int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz,dvx,dvy,dvz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-      buf[m++] = h_v(j,0);
-      buf[m++] = h_v(j,1);
-      buf[m++] = h_v(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    if (!deform_vremap) {
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        buf[m++] = h_v(j,0);
-        buf[m++] = h_v(j,1);
-        buf[m++] = h_v(j,2);
-      }
-    } else {
-      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
-      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
-      dvz = pbc[2]*h_rate[2];
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        if (mask[i] & deform_groupbit) {
-          buf[m++] = h_v(j,0) + dvx;
-          buf[m++] = h_v(j,1) + dvy;
-          buf[m++] = h_v(j,2) + dvz;
-        } else {
-          buf[m++] = h_v(j,0);
-          buf[m++] = h_v(j,1);
-          buf[m++] = h_v(j,2);
-        }
-      }
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecAtomicKokkos::unpack_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecAtomicKokkos::unpack_comm_vel(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-    h_v(i,0) = buf[m++];
-    h_v(i,1) = buf[m++];
-    h_v(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecAtomicKokkos::pack_reverse(int n, int first, double *buf)
-{
-  if(n > 0)
-    sync(Host,F_MASK);
-
-  int m = 0;
-  const int last = first + n;
-  for (int i = first; i < last; i++) {
-    buf[m++] = h_f(i,0);
-    buf[m++] = h_f(i,1);
-    buf[m++] = h_f(i,2);
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecAtomicKokkos::unpack_reverse(int n, int *list, double *buf)
-{
-  if(n > 0) {
-    sync(Host,F_MASK);
-    modified(Host,F_MASK);
-  }
-
-  int m = 0;
-  for (int i = 0; i < n; i++) {
-    const int j = list[i];
-    h_f(j,0) += buf[m++];
-    h_f(j,1) += buf[m++];
-    h_f(j,2) += buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
 template
 struct AtomVecAtomicKokkos_PackBorder {
   typedef DeviceType device_type;
@@ -655,13 +205,11 @@ int AtomVecAtomicKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecAtomicKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
 
   } else {
@@ -671,13 +219,11 @@ int AtomVecAtomicKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecAtomicKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
   }
   return n*6;
@@ -853,11 +399,9 @@ void AtomVecAtomicKokkos::unpack_border_kokkos(const int &n, const int &first,
   if(space==Host) {
     struct AtomVecAtomicKokkos_UnpackBorder f(buf.view(),h_x,h_tag,h_type,h_mask,first);
     Kokkos::parallel_for(n,f);
-    LMPHostType::fence();
   } else {
     struct AtomVecAtomicKokkos_UnpackBorder f(buf.view(),d_x,d_tag,d_type,d_mask,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -1009,12 +553,10 @@ int AtomVecAtomicKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat
   if(space == Host) {
     AtomVecAtomicKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPHostType::fence();
     return nsend*11;
   } else {
     AtomVecAtomicKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPDeviceType::fence();
     return nsend*11;
   }
 }
@@ -1106,7 +648,6 @@ int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int
     k_count.h_view(0) = nlocal;
     AtomVecAtomicKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/11,f);
-    LMPHostType::fence();
     return k_count.h_view(0);
   } else {
     k_count.h_view(0) = nlocal;
@@ -1114,7 +655,6 @@ int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int
     k_count.sync();
     AtomVecAtomicKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/11,f);
-    LMPDeviceType::fence();
     k_count.modify();
     k_count.sync();
 
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index 0c3e24f9d9..e4d2654e2c 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef ATOM_CLASS
 
 AtomStyle(atomic/kk,AtomVecAtomicKokkos)
+AtomStyle(atomic/kk/device,AtomVecAtomicKokkos)
+AtomStyle(atomic/kk/host,AtomVecAtomicKokkos)
 
 #else
 
@@ -31,12 +33,6 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
   virtual ~AtomVecAtomicKokkos() {}
   void grow(int);
   void copy(int, int, int);
-  int pack_comm(int, int *, double *, int, int *);
-  int pack_comm_vel(int, int *, double *, int, int *);
-  void unpack_comm(int, int, double *);
-  void unpack_comm_vel(int, int, double *);
-  int pack_reverse(int, int, double *);
-  void unpack_reverse(int, int *, double *);
   int pack_border(int, int *, double *, int, int *);
   int pack_border_vel(int, int *, double *, int, int *);
   void unpack_border(int, int, double *);
@@ -53,15 +49,6 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
   bigint memory_usage();
 
   void grow_reset();
-  int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
-                       const int & iswap,
-                       const DAT::tdual_xfloat_2d &buf,
-                       const int &pbc_flag, const int pbc[]);
-  void unpack_comm_kokkos(const int &n, const int &nfirst,
-                          const DAT::tdual_xfloat_2d &buf);
-  int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
-                     const int & iswap, const int nfirst,
-                     const int &pbc_flag, const int pbc[]);
   int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                          DAT::tdual_xfloat_2d buf,int iswap,
                          int pbc_flag, int *pbc, ExecutionSpace space);
@@ -97,9 +84,6 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
   DAT::t_x_array d_x;
   DAT::t_v_array d_v;
   DAT::t_f_array d_f;
-  HAT::t_x_array h_x;
-  HAT::t_v_array h_v;
-  HAT::t_f_array h_f;
 
   DAT::tdual_int_1d k_count;
 };
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index c46c49cb29..bf682c507f 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -65,21 +65,21 @@ void AtomVecBondKokkos::grow(int n)
   sync(Device,ALL_MASK);
   modified(Device,ALL_MASK);
 
-  memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
-  memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
-  memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
-  memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
 
-  memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
-  memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
-  memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
-  memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
-  memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
-  memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
-  memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
-  memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
-  memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
+  memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+  memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+  memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
+  memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+  memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
+  memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
 
   grow_reset();
   sync(Host,ALL_MASK);
@@ -178,454 +178,6 @@ void AtomVecBondKokkos::copy(int i, int j, int delflag)
 
 /* ---------------------------------------------------------------------- */
 
-template
-struct AtomVecBondKokkos_PackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_xfloat_2d_um _buf;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecBondKokkos_PackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-      _x(x.view()),_list(list.view()),_iswap(iswap),
-      _xprd(xprd),_yprd(yprd),_zprd(zprd),
-      _xy(xy),_xz(xz),_yz(yz) {
-        const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3;
-        const size_t elements = 3;
-        buffer_view(_buf,buf,maxsend,elements);
-        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _buf(i,0) = _x(j,0);
-          _buf(i,1) = _x(j,1);
-          _buf(i,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
-          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
-          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecBondKokkos::pack_comm_kokkos(const int &n,
-                                        const DAT::tdual_int_2d &list,
-                                        const int & iswap,
-                                        const DAT::tdual_xfloat_2d &buf,
-                                        const int &pbc_flag,
-                                        const int* const pbc)
-{
-  // Check whether to always run forward communication on the host
-  // Choose correct forward PackComm kernel
-
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecBondKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-
-	return n*size_forward;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecBondKokkos_PackCommSelf {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_x_array _xw;
-  int _nfirst;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecBondKokkos_PackCommSelf(
-      const typename DAT::tdual_x_array &x,
-      const int &nfirst,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-      _x(x.view()),_xw(x.view()),_nfirst(nfirst),_list(list.view()),_iswap(iswap),
-      _xprd(xprd),_yprd(yprd),_zprd(zprd),
-      _xy(xy),_xz(xz),_yz(yz) {
-        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _xw(i+_nfirst,0) = _x(j,0);
-          _xw(i+_nfirst,1) = _x(j,1);
-          _xw(i+_nfirst,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecBondKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
-										const int nfirst, const int &pbc_flag, const int* const pbc) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecBondKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-	return n*3;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecBondKokkos_UnpackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array _x;
-  typename ArrayTypes::t_xfloat_2d_const _buf;
-  int _first;
-
-  AtomVecBondKokkos_UnpackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const int& first):_x(x.view()),_buf(buf.view()),
-                        _first(first) {};
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-      _x(i+_first,0) = _buf(i,0);
-      _x(i+_first,1) = _buf(i,1);
-      _x(i+_first,2) = _buf(i,2);
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecBondKokkos::unpack_comm_kokkos(const int &n, const int &first,
-    const DAT::tdual_xfloat_2d &buf ) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    struct AtomVecBondKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    struct AtomVecBondKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecBondKokkos::pack_comm(int n, int *list, double *buf,
-                                 int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0) + dx;
-      buf[m++] = h_x(j,1) + dy;
-      buf[m++] = h_x(j,2) + dz;
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecBondKokkos::pack_comm_vel(int n, int *list, double *buf,
-                                     int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz,dvx,dvy,dvz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-      buf[m++] = h_v(j,0);
-      buf[m++] = h_v(j,1);
-      buf[m++] = h_v(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    if (!deform_vremap) {
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        buf[m++] = h_v(j,0);
-        buf[m++] = h_v(j,1);
-        buf[m++] = h_v(j,2);
-      }
-    } else {
-      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
-      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
-      dvz = pbc[2]*h_rate[2];
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        if (mask[i] & deform_groupbit) {
-          buf[m++] = h_v(j,0) + dvx;
-          buf[m++] = h_v(j,1) + dvy;
-          buf[m++] = h_v(j,2) + dvz;
-        } else {
-          buf[m++] = h_v(j,0);
-          buf[m++] = h_v(j,1);
-          buf[m++] = h_v(j,2);
-        }
-      }
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecBondKokkos::unpack_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecBondKokkos::unpack_comm_vel(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-    h_v(i,0) = buf[m++];
-    h_v(i,1) = buf[m++];
-    h_v(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecBondKokkos::pack_reverse(int n, int first, double *buf)
-{
-  if(n > 0)
-    sync(Host,F_MASK);
-
-  int m = 0;
-  const int last = first + n;
-  for (int i = first; i < last; i++) {
-    buf[m++] = h_f(i,0);
-    buf[m++] = h_f(i,1);
-    buf[m++] = h_f(i,2);
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecBondKokkos::unpack_reverse(int n, int *list, double *buf)
-{
-  if(n > 0)
-    modified(Host,F_MASK);
-
-  int m = 0;
-  for (int i = 0; i < n; i++) {
-    const int j = list[i];
-    h_f(j,0) += buf[m++];
-    h_f(j,1) += buf[m++];
-    h_f(j,2) += buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
 template
 struct AtomVecBondKokkos_PackBorder {
   typedef DeviceType device_type;
@@ -701,13 +253,11 @@ int AtomVecBondKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecBondKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
 
   } else {
@@ -717,13 +267,11 @@ int AtomVecBondKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecBondKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
   }
   return n*size_border;
@@ -925,12 +473,10 @@ void AtomVecBondKokkos::unpack_border_kokkos(const int &n, const int &first,
     struct AtomVecBondKokkos_UnpackBorder
       f(buf.view(),h_x,h_tag,h_type,h_mask,h_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPHostType::fence();
   } else {
     struct AtomVecBondKokkos_UnpackBorder
       f(buf.view(),d_x,d_tag,d_type,d_mask,d_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -1157,13 +703,11 @@ int AtomVecBondKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2
     AtomVecBondKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPHostType::fence();
     return nsend*elements;
   } else {
     AtomVecBondKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPDeviceType::fence();
     return nsend*elements;
   }
 }
@@ -1299,7 +843,6 @@ int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
     AtomVecBondKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPHostType::fence();
     return k_count.h_view(0);
   } else {
     k_count.h_view(0) = nlocal;
@@ -1308,7 +851,6 @@ int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
     AtomVecBondKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPDeviceType::fence();
     k_count.modify();
     k_count.sync();
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index e64017c99b..7ec15450ef 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef ATOM_CLASS
 
 AtomStyle(bond/kk,AtomVecBondKokkos)
+AtomStyle(bond/kk/device,AtomVecBondKokkos)
+AtomStyle(bond/kk/host,AtomVecBondKokkos)
 
 #else
 
@@ -30,12 +32,6 @@ class AtomVecBondKokkos : public AtomVecKokkos {
   virtual ~AtomVecBondKokkos() {}
   void grow(int);
   void copy(int, int, int);
-  int pack_comm(int, int *, double *, int, int *);
-  int pack_comm_vel(int, int *, double *, int, int *);
-  void unpack_comm(int, int, double *);
-  void unpack_comm_vel(int, int, double *);
-  int pack_reverse(int, int, double *);
-  void unpack_reverse(int, int *, double *);
   int pack_border(int, int *, double *, int, int *);
   int pack_border_vel(int, int *, double *, int, int *);
   int pack_border_hybrid(int, int *, double *);
@@ -57,15 +53,6 @@ class AtomVecBondKokkos : public AtomVecKokkos {
   bigint memory_usage();
 
   void grow_reset();
-  int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
-                       const int & iswap,
-                       const DAT::tdual_xfloat_2d &buf,
-                       const int &pbc_flag, const int pbc[]);
-  void unpack_comm_kokkos(const int &n, const int &nfirst,
-                          const DAT::tdual_xfloat_2d &buf);
-  int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
-                     const int & iswap, const int nfirst,
-                     const int &pbc_flag, const int pbc[]);
   int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                          DAT::tdual_xfloat_2d buf,int iswap,
                          int pbc_flag, int *pbc, ExecutionSpace space);
@@ -110,9 +97,6 @@ class AtomVecBondKokkos : public AtomVecKokkos {
   DAT::t_x_array d_x;
   DAT::t_v_array d_v;
   DAT::t_f_array d_f;
-  HAT::t_x_array h_x;
-  HAT::t_v_array h_v;
-  HAT::t_f_array h_f;
 
   DAT::t_tagint_1d d_molecule;
   DAT::t_int_2d d_nspecial;
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 856660d1e9..a9ae5cc2d1 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -67,16 +67,16 @@ void AtomVecChargeKokkos::grow(int n)
   sync(Device,ALL_MASK);
   modified(Device,ALL_MASK);
 
-  memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
-  memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
-  memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
-  memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
 
-  memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
-  memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
-  memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
-  memory->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
+  memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
 
   grow_reset();
   sync(Host,ALL_MASK);
@@ -199,403 +199,6 @@ struct AtomVecChargeKokkos_PackComm {
 
 /* ---------------------------------------------------------------------- */
 
-int AtomVecChargeKokkos::pack_comm_kokkos(const int &n,
-                                          const DAT::tdual_int_2d &list,
-                                          const int & iswap,
-                                          const DAT::tdual_xfloat_2d &buf,
-                                          const int &pbc_flag,
-                                          const int* const pbc)
-{
-  // Check whether to always run forward communication on the host
-  // Choose correct forward PackComm kernel
-
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecChargeKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-
-	return n*size_forward;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecChargeKokkos_PackCommSelf {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_x_array _xw;
-  int _nfirst;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecChargeKokkos_PackCommSelf(
-      const typename DAT::tdual_x_array &x,
-      const int &nfirst,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-      _x(x.view()),_xw(x.view()),_nfirst(nfirst),_list(list.view()),_iswap(iswap),
-      _xprd(xprd),_yprd(yprd),_zprd(zprd),
-      _xy(xy),_xz(xz),_yz(yz) {
-        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _xw(i+_nfirst,0) = _x(j,0);
-          _xw(i+_nfirst,1) = _x(j,1);
-          _xw(i+_nfirst,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecChargeKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
-                                        const int nfirst, const int &pbc_flag, const int* const pbc) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecChargeKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
-          domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-	return n*3;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecChargeKokkos_UnpackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array _x;
-  typename ArrayTypes::t_xfloat_2d_const _buf;
-  int _first;
-
-  AtomVecChargeKokkos_UnpackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const int& first):_x(x.view()),_buf(buf.view()),
-                        _first(first) {};
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-      _x(i+_first,0) = _buf(i,0);
-      _x(i+_first,1) = _buf(i,1);
-      _x(i+_first,2) = _buf(i,2);
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecChargeKokkos::unpack_comm_kokkos(const int &n, const int &first,
-    const DAT::tdual_xfloat_2d &buf ) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    struct AtomVecChargeKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    struct AtomVecChargeKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecChargeKokkos::pack_comm(int n, int *list, double *buf,
-                             int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0) + dx;
-      buf[m++] = h_x(j,1) + dy;
-      buf[m++] = h_x(j,2) + dz;
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecChargeKokkos::pack_comm_vel(int n, int *list, double *buf,
-                                 int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz,dvx,dvy,dvz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-      buf[m++] = h_v(j,0);
-      buf[m++] = h_v(j,1);
-      buf[m++] = h_v(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    if (!deform_vremap) {
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        buf[m++] = h_v(j,0);
-        buf[m++] = h_v(j,1);
-        buf[m++] = h_v(j,2);
-      }
-    } else {
-      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
-      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
-      dvz = pbc[2]*h_rate[2];
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        if (mask[i] & deform_groupbit) {
-          buf[m++] = h_v(j,0) + dvx;
-          buf[m++] = h_v(j,1) + dvy;
-          buf[m++] = h_v(j,2) + dvz;
-        } else {
-          buf[m++] = h_v(j,0);
-          buf[m++] = h_v(j,1);
-          buf[m++] = h_v(j,2);
-        }
-      }
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecChargeKokkos::unpack_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecChargeKokkos::unpack_comm_vel(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-    h_v(i,0) = buf[m++];
-    h_v(i,1) = buf[m++];
-    h_v(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecChargeKokkos::pack_reverse(int n, int first, double *buf)
-{
-  if(n > 0)
-    sync(Host,F_MASK);
-
-  int m = 0;
-  const int last = first + n;
-  for (int i = first; i < last; i++) {
-    buf[m++] = h_f(i,0);
-    buf[m++] = h_f(i,1);
-    buf[m++] = h_f(i,2);
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecChargeKokkos::unpack_reverse(int n, int *list, double *buf)
-{
-  if(n > 0)
-    modified(Host,F_MASK);
-
-  int m = 0;
-  for (int i = 0; i < n; i++) {
-    const int j = list[i];
-    h_f(j,0) += buf[m++];
-    h_f(j,1) += buf[m++];
-    h_f(j,2) += buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
 template
 struct AtomVecChargeKokkos_PackBorder {
   typedef DeviceType device_type;
@@ -669,13 +272,11 @@ int AtomVecChargeKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_q,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecChargeKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_q,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
 
   } else {
@@ -685,13 +286,11 @@ int AtomVecChargeKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_q,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecChargeKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_q,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
   }
   return n*size_border;
@@ -890,12 +489,10 @@ void AtomVecChargeKokkos::unpack_border_kokkos(const int &n, const int &first,
     struct AtomVecChargeKokkos_UnpackBorder
       f(buf.view(),h_x,h_tag,h_type,h_mask,h_q,first);
     Kokkos::parallel_for(n,f);
-    LMPHostType::fence();
   } else {
     struct AtomVecChargeKokkos_UnpackBorder
       f(buf.view(),d_x,d_tag,d_type,d_mask,d_q,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
   modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|Q_MASK);
 }
@@ -1078,13 +675,11 @@ int AtomVecChargeKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat
     AtomVecChargeKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPHostType::fence();
     return nsend*12;
   } else {
     AtomVecChargeKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPDeviceType::fence();
     return nsend*12;
   }
 }
@@ -1181,7 +776,6 @@ int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int
     k_count.h_view(0) = nlocal;
     AtomVecChargeKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/12,f);
-    LMPHostType::fence();
     return k_count.h_view(0);
   } else {
     k_count.h_view(0) = nlocal;
@@ -1190,7 +784,6 @@ int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int
     AtomVecChargeKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/12,f);
-    LMPDeviceType::fence();
     k_count.modify();
     k_count.sync();
 
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index 38e32458c6..e9ff70bbe1 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef ATOM_CLASS
 
 AtomStyle(charge/kk,AtomVecChargeKokkos)
+AtomStyle(charge/kk/device,AtomVecChargeKokkos)
+AtomStyle(charge/kk/host,AtomVecChargeKokkos)
 
 #else
 
@@ -31,12 +33,6 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
   virtual ~AtomVecChargeKokkos() {}
   void grow(int);
   void copy(int, int, int);
-  int pack_comm(int, int *, double *, int, int *);
-  int pack_comm_vel(int, int *, double *, int, int *);
-  void unpack_comm(int, int, double *);
-  void unpack_comm_vel(int, int, double *);
-  int pack_reverse(int, int, double *);
-  void unpack_reverse(int, int *, double *);
   int pack_border(int, int *, double *, int, int *);
   int pack_border_vel(int, int *, double *, int, int *);
   int pack_border_hybrid(int, int *, double *);
@@ -58,15 +54,6 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
   bigint memory_usage();
 
   void grow_reset();
-  int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
-                       const int & iswap,
-                       const DAT::tdual_xfloat_2d &buf,
-                       const int &pbc_flag, const int pbc[]);
-  void unpack_comm_kokkos(const int &n, const int &nfirst,
-                          const DAT::tdual_xfloat_2d &buf);
-  int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
-                     const int & iswap, const int nfirst,
-                     const int &pbc_flag, const int pbc[]);
   int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                          DAT::tdual_xfloat_2d buf,int iswap,
                          int pbc_flag, int *pbc, ExecutionSpace space);
@@ -106,9 +93,6 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
   DAT::t_x_array d_x;
   DAT::t_v_array d_v;
   DAT::t_f_array d_f;
-  HAT::t_x_array h_x;
-  HAT::t_v_array h_v;
-  HAT::t_f_array h_f;
 
   DAT::t_float_1d d_q;
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
new file mode 100644
index 0000000000..9c54ffccc5
--- /dev/null
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -0,0 +1,2002 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include "atom_vec_dpd_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm_kokkos.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "atom_masks.h"
+#include "memory_kokkos.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define DELTA 10000
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
+{
+  molecular = 0;
+  mass_type = 1;
+
+  comm_x_only = comm_f_only = 0;
+  size_forward = 7;
+  size_reverse = 3;
+  size_border = 12;
+  size_velocity = 3;
+  size_data_atom = 6;
+  size_data_vel = 4;
+  xcol_data = 4;
+
+  atom->rho_flag = 1;
+  atom->dpd_flag = 1;
+
+  k_count = DAT::tdual_int_1d("atom::k_count",1);
+  atomKK = (AtomKokkos *) atom;
+  commKK = (CommKokkos *) comm;
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by DELTA
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::grow(int n)
+{
+  if (n == 0) nmax += DELTA;
+  else nmax = n;
+  atomKK->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  sync(Device,ALL_MASK);
+  modified(Device,ALL_MASK);
+
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+
+
+  memoryKK->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho");
+  memoryKK->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta");
+  memoryKK->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond");
+  memoryKK->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech");
+  memoryKK->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem");
+  memoryKK->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG");
+  memoryKK->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew");
+  memoryKK->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem");
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+
+  grow_reset();
+  sync(Host,ALL_MASK);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::grow_reset()
+{
+  tag = atomKK->tag;
+  d_tag = atomKK->k_tag.d_view;
+  h_tag = atomKK->k_tag.h_view;
+
+  type = atomKK->type;
+  d_type = atomKK->k_type.d_view;
+  h_type = atomKK->k_type.h_view;
+  mask = atomKK->mask;
+  d_mask = atomKK->k_mask.d_view;
+  h_mask = atomKK->k_mask.h_view;
+  image = atomKK->image;
+  d_image = atomKK->k_image.d_view;
+  h_image = atomKK->k_image.h_view;
+
+  x = atomKK->x;
+  d_x = atomKK->k_x.d_view;
+  h_x = atomKK->k_x.h_view;
+  v = atomKK->v;
+  d_v = atomKK->k_v.d_view;
+  h_v = atomKK->k_v.h_view;
+  f = atomKK->f;
+  d_f = atomKK->k_f.d_view;
+  h_f = atomKK->k_f.h_view;
+
+  rho = atomKK->rho;
+  d_rho = atomKK->k_rho.d_view;
+  h_rho = atomKK->k_rho.h_view;
+  dpdTheta = atomKK->dpdTheta;
+  d_dpdTheta = atomKK->k_dpdTheta.d_view;
+  h_dpdTheta = atomKK->k_dpdTheta.h_view;
+  uCond = atomKK->uCond;
+  d_uCond = atomKK->k_uCond.d_view;;
+  h_uCond = atomKK->k_uCond.h_view;
+  uMech = atomKK->uMech;
+  d_uMech = atomKK->k_uMech.d_view;;
+  h_uMech = atomKK->k_uMech.h_view;
+  uChem = atomKK->uChem;
+  d_uChem = atomKK->k_uChem.d_view;;
+  h_uChem = atomKK->k_uChem.h_view;
+  uCG = atomKK->uCG;
+  d_uCG = atomKK->k_uCG.d_view;;
+  h_uCG = atomKK->k_uCG.h_view;
+  uCGnew = atomKK->uCGnew;
+  d_uCGnew = atomKK->k_uCGnew.d_view;;
+  h_uCGnew = atomKK->k_uCGnew.h_view;
+  duChem = atomKK->duChem;
+  d_duChem = atomKK->k_duChem.d_view;;
+  h_duChem = atomKK->k_duChem.h_view;
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::copy(int i, int j, int delflag)
+{
+  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+            MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
+            UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
+
+  h_tag[j] = h_tag[i];
+  h_type[j] = h_type[i];
+  mask[j] = mask[i];
+  h_image[j] = h_image[i];
+  h_x(j,0) = h_x(i,0);
+  h_x(j,1) = h_x(i,1);
+  h_x(j,2) = h_x(i,2);
+  h_v(j,0) = h_v(i,0);
+  h_v(j,1) = h_v(i,1);
+  h_v(j,2) = h_v(i,2);
+  h_dpdTheta[j] = h_dpdTheta[i];
+  h_uCond[j] = h_uCond[i];
+  h_uMech[j] = h_uMech[i];
+  h_uChem[j] = h_uChem[i];
+  h_uCG[j] = h_uCG[i];
+  h_uCGnew[j] = h_uCGnew[i];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+
+  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
+                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_PackComm {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_x_array_randomread _x;
+  typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem;
+  typename ArrayTypes::t_xfloat_2d_um _buf;
+  typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
+  X_FLOAT _pbc[6];
+
+  AtomVecDPDKokkos_PackComm(
+      const typename DAT::tdual_x_array &x,
+      const typename DAT::tdual_efloat_1d &dpdTheta,
+      const typename DAT::tdual_efloat_1d &uCond,
+      const typename DAT::tdual_efloat_1d &uMech,
+      const typename DAT::tdual_efloat_1d &uChem,
+      const typename DAT::tdual_xfloat_2d &buf,
+      const typename DAT::tdual_int_2d &list,
+      const int & iswap,
+      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
+      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
+      _x(x.view()),
+      _dpdTheta(dpdTheta.view()),
+      _uCond(uCond.view()),
+      _uMech(uMech.view()),
+      _uChem(uChem.view()),
+      _list(list.view()),_iswap(iswap),
+      _xprd(xprd),_yprd(yprd),_zprd(zprd),
+      _xy(xy),_xz(xz),_yz(yz) {
+        const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3;
+        const size_t elements = 3;
+        buffer_view(_buf,buf,maxsend,elements);
+        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
+        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+      const int j = _list(_iswap,i);
+      if (PBC_FLAG == 0) {
+          _buf(i,0) = _x(j,0);
+          _buf(i,1) = _x(j,1);
+          _buf(i,2) = _x(j,2);
+      } else {
+        if (TRICLINIC == 0) {
+          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
+          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
+          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
+        } else {
+          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
+          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
+          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
+        }
+      }
+      _buf(i,3) = _dpdTheta(j);
+      _buf(i,4) = _uCond(j);
+      _buf(i,5) = _uMech(j);
+      _buf(i,6) = _uChem(j);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_comm_kokkos(const int &n,
+                                          const DAT::tdual_int_2d &list,
+                                          const int & iswap,
+                                          const DAT::tdual_xfloat_2d &buf,
+                                          const int &pbc_flag,
+                                          const int* const pbc)
+{
+  // Check whether to always run forward communication on the host
+  // Choose correct forward PackComm kernel
+
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    }
+  } else {
+    sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecDPDKokkos_PackComm f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    }
+  }
+
+	return n*size_forward;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_PackCommSelf {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_x_array_randomread _x;
+  typename ArrayTypes::t_x_array _xw;
+  typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem;
+  int _nfirst;
+  typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
+  X_FLOAT _pbc[6];
+
+  AtomVecDPDKokkos_PackCommSelf(
+      const typename DAT::tdual_x_array &x,
+      const typename DAT::tdual_efloat_1d &dpdTheta,
+      const typename DAT::tdual_efloat_1d &uCond,
+      const typename DAT::tdual_efloat_1d &uMech,
+      const typename DAT::tdual_efloat_1d &uChem,
+      const int &nfirst,
+      const typename DAT::tdual_int_2d &list,
+      const int & iswap,
+      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
+      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
+      _x(x.view()),_xw(x.view()),
+      _dpdTheta(dpdTheta.view()),
+      _uCond(uCond.view()),
+      _uMech(uMech.view()),
+      _uChem(uChem.view()),      
+      _nfirst(nfirst),_list(list.view()),_iswap(iswap),
+      _xprd(xprd),_yprd(yprd),_zprd(zprd),
+      _xy(xy),_xz(xz),_yz(yz) {
+        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
+        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+        const int j = _list(_iswap,i);
+      if (PBC_FLAG == 0) {
+          _xw(i+_nfirst,0) = _x(j,0);
+          _xw(i+_nfirst,1) = _x(j,1);
+          _xw(i+_nfirst,2) = _x(j,2);
+      } else {
+        if (TRICLINIC == 0) {
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
+        } else {
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
+        }
+      }
+      _dpdTheta(i+_nfirst) = _dpdTheta(j);
+      _uCond(i+_nfirst) = _uCond(j);
+      _uMech(i+_nfirst) = _uMech(j);
+      _uChem(i+_nfirst) = _uChem(j); 
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
+										const int nfirst, const int &pbc_flag, const int* const pbc) {
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    }
+  } else {
+    sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x,
+          atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+          nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    }
+  }
+	return n*3;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_UnpackComm {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_x_array _x;
+  typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem;
+  typename ArrayTypes::t_xfloat_2d_const _buf;
+  int _first;
+
+  AtomVecDPDKokkos_UnpackComm(
+      const typename DAT::tdual_x_array &x,
+      const typename DAT::tdual_efloat_1d &dpdTheta,
+      const typename DAT::tdual_efloat_1d &uCond,
+      const typename DAT::tdual_efloat_1d &uMech,
+      const typename DAT::tdual_efloat_1d &uChem,
+      const typename DAT::tdual_xfloat_2d &buf,
+      const int& first):_x(x.view()),
+                        _dpdTheta(dpdTheta.view()),
+                        _uCond(uCond.view()),
+                        _uMech(uMech.view()),
+                        _uChem(uChem.view()),
+                        _buf(buf.view()),
+                        _first(first) {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+      _x(i+_first,0) = _buf(i,0);
+      _x(i+_first,1) = _buf(i,1);
+      _x(i+_first,2) = _buf(i,2);
+      _dpdTheta(i+_first) = _buf(i,3);
+      _uCond(i+_first) = _buf(i,4);
+      _uMech(i+_first) = _buf(i,5);
+      _uChem(i+_first) = _buf(i,6);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first,
+    const DAT::tdual_xfloat_2d &buf ) {
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x,
+    atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+    buf,first);
+    Kokkos::parallel_for(n,f);
+  } else {
+    sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+    struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x,
+    atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem,
+    buf,first);
+    Kokkos::parallel_for(n,f);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = h_dpdTheta[j];
+      buf[m++] = h_uCond[j];
+      buf[m++] = h_uMech[j];
+      buf[m++] = h_uChem[j];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0) + dx;
+      buf[m++] = h_x(j,1) + dy;
+      buf[m++] = h_x(j,2) + dz;
+      buf[m++] = h_dpdTheta[j];
+      buf[m++] = h_uCond[j];
+      buf[m++] = h_uMech[j];
+      buf[m++] = h_uChem[j];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = h_v(j,0);
+      buf[m++] = h_v(j,1);
+      buf[m++] = h_v(j,2);
+      buf[m++] = h_dpdTheta[j];
+      buf[m++] = h_uCond[j];
+      buf[m++] = h_uMech[j];
+      buf[m++] = h_uChem[j];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = h_v(j,0);
+        buf[m++] = h_v(j,1);
+        buf[m++] = h_v(j,2);
+        buf[m++] = h_dpdTheta[j];
+        buf[m++] = h_uCond[j];
+        buf[m++] = h_uMech[j];
+        buf[m++] = h_uChem[j];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = h_v(j,0) + dvx;
+          buf[m++] = h_v(j,1) + dvy;
+          buf[m++] = h_v(j,2) + dvz;
+        } else {
+          buf[m++] = h_v(j,0);
+          buf[m++] = h_v(j,1);
+          buf[m++] = h_v(j,2);
+        }
+        buf[m++] = h_dpdTheta(j);
+        buf[m++] = h_uCond(j);
+        buf[m++] = h_uMech(j);
+        buf[m++] = h_uChem(j); 
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_dpdTheta[i] = buf[m++];
+    h_uCond[i] = buf[m++];
+    h_uMech[i] = buf[m++];
+    h_uChem[i] = buf[m++];
+  }
+
+  modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_v(i,0) = buf[m++];
+    h_v(i,1) = buf[m++];
+    h_v(i,2) = buf[m++];
+    h_dpdTheta[i] = buf[m++];
+    h_uCond[i] = buf[m++];
+    h_uMech[i] = buf[m++];
+    h_uChem[i] = buf[m++];
+  }
+
+  modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf)
+{
+  if(n > 0)
+    sync(Host,F_MASK);
+
+  int m = 0;
+  const int last = first + n;
+  for (int i = first; i < last; i++) {
+    buf[m++] = h_f(i,0);
+    buf[m++] = h_f(i,1);
+    buf[m++] = h_f(i,2);
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf)
+{
+  if(n > 0) {
+    sync(Host,F_MASK);
+    modified(Host,F_MASK);
+  }
+
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
+    h_f(j,0) += buf[m++];
+    h_f(j,1) += buf[m++];
+    h_f(j,2) += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_PackBorder {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_xfloat_2d _buf;
+  const typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+  const typename ArrayTypes::t_x_array_randomread _x;
+  const typename ArrayTypes::t_tagint_1d _tag;
+  const typename ArrayTypes::t_int_1d _type;
+  const typename ArrayTypes::t_int_1d _mask;
+  typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew;
+  X_FLOAT _dx,_dy,_dz;
+
+  AtomVecDPDKokkos_PackBorder(
+      const typename ArrayTypes::t_xfloat_2d &buf,
+      const typename ArrayTypes::t_int_2d_const &list,
+      const int & iswap,
+      const typename ArrayTypes::t_x_array &x,
+      const typename ArrayTypes::t_tagint_1d &tag,
+      const typename ArrayTypes::t_int_1d &type,
+      const typename ArrayTypes::t_int_1d &mask,
+      const typename ArrayTypes::t_efloat_1d &dpdTheta,
+      const typename ArrayTypes::t_efloat_1d &uCond,
+      const typename ArrayTypes::t_efloat_1d &uMech,
+      const typename ArrayTypes::t_efloat_1d &uChem,
+      const typename ArrayTypes::t_efloat_1d &uCG,
+      const typename ArrayTypes::t_efloat_1d &uCGnew,
+      const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz):
+      _buf(buf),_list(list),_iswap(iswap),
+      _x(x),_tag(tag),_type(type),_mask(mask),
+      _dpdTheta(dpdTheta),
+      _uCond(uCond),
+      _uMech(uMech),
+      _uChem(uChem),
+      _uCG(uCGnew),
+      _uCGnew(uCGnew),
+      _dx(dx),_dy(dy),_dz(dz) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+      const int j = _list(_iswap,i);
+      if (PBC_FLAG == 0) {
+          _buf(i,0) = _x(j,0);
+          _buf(i,1) = _x(j,1);
+          _buf(i,2) = _x(j,2);
+      } else {
+          _buf(i,0) = _x(j,0) + _dx;
+          _buf(i,1) = _x(j,1) + _dy;
+          _buf(i,2) = _x(j,2) + _dz;
+      }
+      _buf(i,3) = _tag(j);
+      _buf(i,4) = _type(j);
+      _buf(i,5) = _mask(j);
+      _buf(i,6) = _dpdTheta(j);
+      _buf(i,7) = _uCond(j);
+      _buf(i,8) = _uMech(j);
+      _buf(i,9) = _uChem(j);
+      _buf(i,10) = _uCG(j);
+      _buf(i,11) = _uCGnew(j);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap,
+                               int pbc_flag, int *pbc, ExecutionSpace space)
+{
+  X_FLOAT dx,dy,dz;
+
+  sync(space,ALL_MASK);
+
+  if (pbc_flag != 0) {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if(space==Host) {
+      AtomVecDPDKokkos_PackBorder f(
+        buf.view(), k_sendlist.view(),
+        iswap,h_x,h_tag,h_type,h_mask,
+        h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew,
+        dx,dy,dz);
+      Kokkos::parallel_for(n,f);
+    } else {
+      AtomVecDPDKokkos_PackBorder f(
+        buf.view(), k_sendlist.view(),
+        iswap,d_x,d_tag,d_type,d_mask,
+        d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew,
+        dx,dy,dz);
+      Kokkos::parallel_for(n,f);
+    }
+
+  } else {
+    dx = dy = dz = 0;
+    if(space==Host) {
+      AtomVecDPDKokkos_PackBorder f(
+        buf.view(), k_sendlist.view(),
+        iswap,h_x,h_tag,h_type,h_mask,
+        h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew,
+        dx,dy,dz);
+      Kokkos::parallel_for(n,f);
+    } else {
+      AtomVecDPDKokkos_PackBorder f(
+        buf.view(), k_sendlist.view(),
+        iswap,d_x,d_tag,d_type,d_mask,
+        d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew,
+        dx,dy,dz);
+      Kokkos::parallel_for(n,f);
+    }
+  }
+  return n*6;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  sync(Host,ALL_MASK);
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = ubuf(h_tag(j)).d;
+      buf[m++] = ubuf(h_type(j)).d;
+      buf[m++] = ubuf(h_mask(j)).d;
+      buf[m++] = h_dpdTheta(j);
+      buf[m++] = h_uCond(j);
+      buf[m++] = h_uMech(j);
+      buf[m++] = h_uChem(j);
+      buf[m++] = h_uCG(j);
+      buf[m++] = h_uCGnew(j);
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0) + dx;
+      buf[m++] = h_x(j,1) + dy;
+      buf[m++] = h_x(j,2) + dz;
+      buf[m++] = ubuf(h_tag(j)).d;
+      buf[m++] = ubuf(h_type(j)).d;
+      buf[m++] = ubuf(h_mask(j)).d;
+      buf[m++] = h_dpdTheta(j);
+      buf[m++] = h_uCond(j);
+      buf[m++] = h_uMech(j);
+      buf[m++] = h_uChem(j);
+      buf[m++] = h_uCG(j);
+      buf[m++] = h_uCGnew(j);
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf,
+                                   int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  sync(Host,ALL_MASK);
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = ubuf(h_tag(j)).d;
+      buf[m++] = ubuf(h_type(j)).d;
+      buf[m++] = ubuf(h_mask(j)).d;
+      buf[m++] = h_v(j,0);
+      buf[m++] = h_v(j,1);
+      buf[m++] = h_v(j,2);
+      buf[m++] = h_dpdTheta(j);
+      buf[m++] = h_uCond(j);
+      buf[m++] = h_uMech(j);
+      buf[m++] = h_uChem(j);
+      buf[m++] = h_uCG(j);
+      buf[m++] = h_uCGnew(j);
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = ubuf(h_tag(j)).d;
+        buf[m++] = ubuf(h_type(j)).d;
+        buf[m++] = ubuf(h_mask(j)).d;
+        buf[m++] = h_v(j,0);
+        buf[m++] = h_v(j,1);
+        buf[m++] = h_v(j,2);
+        buf[m++] = h_dpdTheta(j);
+        buf[m++] = h_uCond(j);
+        buf[m++] = h_uMech(j);
+        buf[m++] = h_uChem(j);
+        buf[m++] = h_uCG(j);
+        buf[m++] = h_uCGnew(j);
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = ubuf(h_tag(j)).d;
+        buf[m++] = ubuf(h_type(j)).d;
+        buf[m++] = ubuf(h_mask(j)).d;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = h_v(j,0) + dvx;
+          buf[m++] = h_v(j,1) + dvy;
+          buf[m++] = h_v(j,2) + dvz;
+        } else {
+          buf[m++] = h_v(j,0);
+          buf[m++] = h_v(j,1);
+          buf[m++] = h_v(j,2);
+        }
+        buf[m++] = h_dpdTheta(j);
+        buf[m++] = h_uCond(j);
+        buf[m++] = h_uMech(j);
+        buf[m++] = h_uChem(j);
+        buf[m++] = h_uCG(j);
+        buf[m++] = h_uCGnew(j);
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  sync(Host,DPDTHETA_MASK | UCOND_MASK |
+            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = h_dpdTheta[j];
+    buf[m++] = h_uCond[j];
+    buf[m++] = h_uMech[j];
+    buf[m++] = h_uChem[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  sync(Host,DPDTHETA_MASK | UCOND_MASK |
+            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = h_dpdTheta[j];
+    buf[m++] = h_uCond[j];
+    buf[m++] = h_uMech[j];
+    buf[m++] = h_uChem[j];
+    buf[m++] = h_uCG[j];
+    buf[m++] = h_uCGnew[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_UnpackBorder {
+  typedef DeviceType device_type;
+
+  const typename ArrayTypes::t_xfloat_2d_const _buf;
+  typename ArrayTypes::t_x_array _x;
+  typename ArrayTypes::t_tagint_1d _tag;
+  typename ArrayTypes::t_int_1d _type;
+  typename ArrayTypes::t_int_1d _mask;
+  typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew;
+  int _first;
+
+
+  AtomVecDPDKokkos_UnpackBorder(
+      const typename ArrayTypes::t_xfloat_2d_const &buf,
+      typename ArrayTypes::t_x_array &x,
+      typename ArrayTypes::t_tagint_1d &tag,
+      typename ArrayTypes::t_int_1d &type,
+      typename ArrayTypes::t_int_1d &mask,
+      const typename ArrayTypes::t_efloat_1d &dpdTheta,
+      const typename ArrayTypes::t_efloat_1d &uCond,
+      const typename ArrayTypes::t_efloat_1d &uMech,
+      const typename ArrayTypes::t_efloat_1d &uChem,
+      const typename ArrayTypes::t_efloat_1d &uCG,
+      const typename ArrayTypes::t_efloat_1d &uCGnew,
+      const int& first):
+      _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),
+      _dpdTheta(dpdTheta),
+      _uCond(uCond),
+      _uMech(uMech),
+      _uChem(uChem),
+      _uCG(uCGnew),
+      _uCGnew(uCGnew),
+      _first(first) {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+      _x(i+_first,0) = _buf(i,0);
+      _x(i+_first,1) = _buf(i,1);
+      _x(i+_first,2) = _buf(i,2);
+      _tag(i+_first) = static_cast (_buf(i,3));
+      _type(i+_first) = static_cast  (_buf(i,4));
+      _mask(i+_first) = static_cast  (_buf(i,5));
+      _dpdTheta(i+_first) = _buf(i,6);
+      _uCond(i+_first) = _buf(i,7);
+      _uMech(i+_first) = _buf(i,8);
+      _uChem(i+_first) = _buf(i,9);
+      _uCG(i+_first) = _buf(i,10);
+      _uCGnew(i+_first) = _buf(i,11);
+//      printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first));
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first,
+                     const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) {
+  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
+                 UCG_MASK|UCGNEW_MASK);
+  while (first+n >= nmax) grow(0);
+  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
+                 UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);
+  if(space==Host) {
+    struct AtomVecDPDKokkos_UnpackBorder f(buf.view(),
+      h_x,h_tag,h_type,h_mask,
+      h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew,
+      first);
+    Kokkos::parallel_for(n,f);
+  } else {
+    struct AtomVecDPDKokkos_UnpackBorder f(buf.view(),
+      d_x,d_tag,d_type,d_mask,
+      d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew,
+      first);
+    Kokkos::parallel_for(n,f);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_tag(i) =  (tagint)  ubuf(buf[m++]).i;
+    h_type(i) = (int) ubuf(buf[m++]).i;
+    h_mask(i) = (int) ubuf(buf[m++]).i;
+    h_dpdTheta(i) = buf[m++];
+    h_uCond(i) = buf[m++];
+    h_uMech(i) = buf[m++];
+    h_uChem(i) = buf[m++];
+    h_uCG(i) = buf[m++];
+    h_uCGnew(i) = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+
+  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+                DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
+                UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_tag(i) =  (tagint)  ubuf(buf[m++]).i;
+    h_type(i) = (int) ubuf(buf[m++]).i;
+    h_mask(i) = (int) ubuf(buf[m++]).i;
+    h_v(i,0) = buf[m++];
+    h_v(i,1) = buf[m++];
+    h_v(i,2) = buf[m++];
+    h_dpdTheta(i) = buf[m++];
+    h_uCond(i) = buf[m++];
+    h_uMech(i) = buf[m++];
+    h_uChem(i) = buf[m++];
+    h_uCG(i) = buf[m++];
+    h_uCGnew(i) = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+
+  modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|
+                DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|
+                UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_dpdTheta(i) = buf[m++];
+    h_uCond(i) = buf[m++];
+    h_uMech(i) = buf[m++];
+    h_uChem(i) = buf[m++];
+  }
+
+  modified(Host,DPDTHETA_MASK | UCOND_MASK |
+                UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_dpdTheta(i) = buf[m++];
+    h_uCond(i) = buf[m++];
+    h_uMech(i) = buf[m++];
+    h_uChem(i) = buf[m++];
+    h_uCG(i) = buf[m++];
+    h_uCGnew(i) = buf[m++];
+  }
+
+  modified(Host,DPDTHETA_MASK | UCOND_MASK |
+                UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_PackExchangeFunctor {
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typename AT::t_x_array_randomread _x;
+  typename AT::t_v_array_randomread _v;
+  typename AT::t_tagint_1d_randomread _tag;
+  typename AT::t_int_1d_randomread _type;
+  typename AT::t_int_1d_randomread _mask;
+  typename AT::t_imageint_1d_randomread _image;
+  typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew;
+  typename AT::t_x_array _xw;
+  typename AT::t_v_array _vw;
+  typename AT::t_tagint_1d _tagw;
+  typename AT::t_int_1d _typew;
+  typename AT::t_int_1d _maskw;
+  typename AT::t_imageint_1d _imagew;
+  typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww;
+
+  typename AT::t_xfloat_2d_um _buf;
+  typename AT::t_int_1d_const _sendlist;
+  typename AT::t_int_1d_const _copylist;
+  int _nlocal,_dim;
+  X_FLOAT _lo,_hi;
+
+  AtomVecDPDKokkos_PackExchangeFunctor(
+      const AtomKokkos* atom,
+      const typename AT::tdual_xfloat_2d buf,
+      typename AT::tdual_int_1d sendlist,
+      typename AT::tdual_int_1d copylist,int nlocal, int dim,
+                X_FLOAT lo, X_FLOAT hi):
+                _x(atom->k_x.view()),
+                _v(atom->k_v.view()),
+                _tag(atom->k_tag.view()),
+                _type(atom->k_type.view()),
+                _mask(atom->k_mask.view()),
+                _image(atom->k_image.view()),
+                _dpdTheta(atom->k_dpdTheta.view()),
+                _uCond(atom->k_uCond.view()),
+                _uMech(atom->k_uMech.view()),
+                _uChem(atom->k_uChem.view()),
+                _uCG(atom->k_uCG.view()),
+                _uCGnew(atom->k_uCGnew.view()),
+                _xw(atom->k_x.view()),
+                _vw(atom->k_v.view()),
+                _tagw(atom->k_tag.view()),
+                _typew(atom->k_type.view()),
+                _maskw(atom->k_mask.view()),
+                _imagew(atom->k_image.view()),
+                _dpdThetaw(atom->k_dpdTheta.view()),
+                _uCondw(atom->k_uCond.view()),
+                _uMechw(atom->k_uMech.view()),
+                _uChemw(atom->k_uChem.view()),
+                _uCGw(atom->k_uCG.view()),
+                _uCGneww(atom->k_uCGnew.view()),
+                _sendlist(sendlist.template view()),
+                _copylist(copylist.template view()),
+                _nlocal(nlocal),_dim(dim),
+                _lo(lo),_hi(hi){
+    const size_t elements = 17;
+    const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements;
+
+    buffer_view(_buf,buf,maxsendlist,elements);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int &mysend) const {
+    const int i = _sendlist(mysend);
+    _buf(mysend,0) = 17;
+    _buf(mysend,1) = _x(i,0);
+    _buf(mysend,2) = _x(i,1);
+    _buf(mysend,3) = _x(i,2);
+    _buf(mysend,4) = _v(i,0);
+    _buf(mysend,5) = _v(i,1);
+    _buf(mysend,6) = _v(i,2);
+    _buf(mysend,7) = _tag[i];
+    _buf(mysend,8) = _type[i];
+    _buf(mysend,9) = _mask[i];
+    _buf(mysend,10) = _image[i];
+    _buf(mysend,11) = _dpdTheta[i];
+    _buf(mysend,12) = _uCond[i];
+    _buf(mysend,13) = _uMech[i];
+    _buf(mysend,14) = _uChem[i];
+    _buf(mysend,15) = _uCG[i];
+    _buf(mysend,16) = _uCGnew[i];
+    const int j = _copylist(mysend);
+
+    if(j>-1) {
+    _xw(i,0) = _x(j,0);
+    _xw(i,1) = _x(j,1);
+    _xw(i,2) = _x(j,2);
+    _vw(i,0) = _v(j,0);
+    _vw(i,1) = _v(j,1);
+    _vw(i,2) = _v(j,2);
+    _tagw[i] = _tag(j);
+    _typew[i] = _type(j);
+    _maskw[i] = _mask(j);
+    _imagew[i] = _image(j);
+    _dpdThetaw[i] = _dpdTheta(j);
+    _uCondw[i] = _uCond(j);
+    _uMechw[i] = _uMech(j);
+    _uChemw[i] = _uChem(j);
+    _uCGw[i] = _uCG(j);
+    _uCGneww[i] = _uCGnew(j);
+    }
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi )
+{
+  if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) {
+    int newsize = nsend*17/k_buf.view().dimension_1()+1;
+    k_buf.resize(newsize,k_buf.view().dimension_1());
+  }
+  sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+             MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
+             UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
+             DVECTOR_MASK);
+  if(space == Host) {
+    AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
+    Kokkos::parallel_for(nsend,f);
+  } else {
+    AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
+    Kokkos::parallel_for(nsend,f);
+  }
+  return nsend*17;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_exchange(int i, double *buf)
+{
+  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+            MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
+            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
+            DVECTOR_MASK);
+
+  int m = 1;
+  buf[m++] = h_x(i,0);
+  buf[m++] = h_x(i,1);
+  buf[m++] = h_x(i,2);
+  buf[m++] = h_v(i,0);
+  buf[m++] = h_v(i,1);
+  buf[m++] = h_v(i,2);
+  buf[m++] = ubuf(h_tag(i)).d;
+  buf[m++] = ubuf(h_type(i)).d;
+  buf[m++] = ubuf(h_mask(i)).d;
+  buf[m++] = ubuf(h_image(i)).d;
+  buf[m++] = h_dpdTheta[i];
+  buf[m++] = h_uCond[i];
+  buf[m++] = h_uMech[i];
+  buf[m++] = h_uChem[i];
+  buf[m++] = h_uCG[i];
+  buf[m++] = h_uCGnew[i];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecDPDKokkos_UnpackExchangeFunctor {
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typename AT::t_x_array _x;
+  typename AT::t_v_array _v;
+  typename AT::t_tagint_1d _tag;
+  typename AT::t_int_1d _type;
+  typename AT::t_int_1d _mask;
+  typename AT::t_imageint_1d _image;
+  typename AT::t_efloat_1d _dpdTheta;
+  typename AT::t_efloat_1d _uCond;
+  typename AT::t_efloat_1d _uMech;
+  typename AT::t_efloat_1d _uChem;
+  typename AT::t_efloat_1d _uCG;
+  typename AT::t_efloat_1d _uCGnew;
+
+  typename AT::t_xfloat_2d_um _buf;
+  typename AT::t_int_1d _nlocal;
+  int _dim;
+  X_FLOAT _lo,_hi;
+
+  AtomVecDPDKokkos_UnpackExchangeFunctor(
+      const AtomKokkos* atom,
+      const typename AT::tdual_xfloat_2d buf,
+      typename AT::tdual_int_1d nlocal,
+      int dim, X_FLOAT lo, X_FLOAT hi):
+                _x(atom->k_x.view()),
+                _v(atom->k_v.view()),
+                _tag(atom->k_tag.view()),
+                _type(atom->k_type.view()),
+                _mask(atom->k_mask.view()),
+                _image(atom->k_image.view()),
+                _nlocal(nlocal.template view()),_dim(dim),
+                _lo(lo),_hi(hi){
+    const size_t elements = 17;
+    const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements;
+
+    buffer_view(_buf,buf,maxsendlist,elements);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int &myrecv) const {
+    X_FLOAT x = _buf(myrecv,_dim+1);
+    if (x >= _lo && x < _hi) {
+      int i = Kokkos::atomic_fetch_add(&_nlocal(0),1);
+      _x(i,0) = _buf(myrecv,1);
+      _x(i,1) = _buf(myrecv,2);
+      _x(i,2) = _buf(myrecv,3);
+      _v(i,0) = _buf(myrecv,4);
+      _v(i,1) = _buf(myrecv,5);
+      _v(i,2) = _buf(myrecv,6);
+      _tag[i] = _buf(myrecv,7);
+      _type[i] = _buf(myrecv,8);
+      _mask[i] = _buf(myrecv,9);
+      _image[i] = _buf(myrecv,10);
+      _dpdTheta[i] = _buf(myrecv,11);
+      _uCond[i] = _buf(myrecv,12);
+      _uMech[i] = _buf(myrecv,13);
+      _uChem[i] = _buf(myrecv,14);
+      _uCG[i] = _buf(myrecv,15);
+      _uCGnew[i] = _buf(myrecv,16);
+    }
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  if(space == Host) {
+    k_count.h_view(0) = nlocal;
+    AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi);
+    Kokkos::parallel_for(nrecv/17,f);
+  } else {
+    k_count.h_view(0) = nlocal;
+    k_count.modify();
+    k_count.sync();
+    AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi);
+    Kokkos::parallel_for(nrecv/17,f);
+    k_count.modify();
+    k_count.sync();
+  }
+
+  modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+                 MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
+                 UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
+                 DVECTOR_MASK);
+
+  return k_count.h_view(0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::unpack_exchange(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int m = 1;
+  h_x(nlocal,0) = buf[m++];
+  h_x(nlocal,1) = buf[m++];
+  h_x(nlocal,2) = buf[m++];
+  h_v(nlocal,0) = buf[m++];
+  h_v(nlocal,1) = buf[m++];
+  h_v(nlocal,2) = buf[m++];
+  h_tag(nlocal) = (tagint) ubuf(buf[m++]).i;
+  h_type(nlocal) = (int) ubuf(buf[m++]).i;
+  h_mask(nlocal) = (int) ubuf(buf[m++]).i;
+  h_image(nlocal) = (imageint) ubuf(buf[m++]).i;
+  h_dpdTheta[nlocal] = buf[m++];
+  h_uCond[nlocal] = buf[m++];
+  h_uMech[nlocal] = buf[m++];
+  h_uChem[nlocal] = buf[m++];
+  h_uCG[nlocal] = buf[m++];
+  h_uCGnew[nlocal] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+           MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |
+           UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |
+           DVECTOR_MASK);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::size_restart()
+{
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_restart(int i, double *buf)
+{
+  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+            MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
+            UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
+
+  int m = 1;
+  buf[m++] = h_x(i,0);
+  buf[m++] = h_x(i,1);
+  buf[m++] = h_x(i,2);
+  buf[m++] = ubuf(h_tag(i)).d;
+  buf[m++] = ubuf(h_type(i)).d;
+  buf[m++] = ubuf(h_mask(i)).d;
+  buf[m++] = ubuf(h_image(i)).d;
+  buf[m++] = h_v(i,0);
+  buf[m++] = h_v(i,1);
+  buf[m++] = h_v(i,2);
+  buf[m++] = h_dpdTheta[i];
+  buf[m++] = h_uCond[i];
+  buf[m++] = h_uMech[i];
+  buf[m++] = h_uChem[i];
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int m = 1;
+  h_x(nlocal,0) = buf[m++];
+  h_x(nlocal,1) = buf[m++];
+  h_x(nlocal,2) = buf[m++];
+  h_tag(nlocal) = (tagint) ubuf(buf[m++]).i;
+  h_type(nlocal) = (int) ubuf(buf[m++]).i;
+  h_mask(nlocal) = (int) ubuf(buf[m++]).i;
+  h_image(nlocal) = (imageint) ubuf(buf[m++]).i;
+  h_v(nlocal,0) = buf[m++];
+  h_v(nlocal,1) = buf[m++];
+  h_v(nlocal,2) = buf[m++];
+  h_dpdTheta[nlocal] = buf[m++];
+  h_uCond[nlocal] = buf[m++];
+  h_uMech[nlocal] = buf[m++];
+  h_uChem[nlocal] = buf[m++];
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
+                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |
+                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]);
+    atomKK->modified(Host,ALL_MASK);
+    grow(0);
+    //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]);
+  }
+  atomKK->modified(Host,ALL_MASK);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  h_x(nlocal,0) = coord[0];
+  h_x(nlocal,1) = coord[1];
+  h_x(nlocal,2) = coord[2];
+  h_mask[nlocal] = 1;
+  h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
+    ((tagint) IMGMAX << IMGBITS) | IMGMAX;
+  h_v(nlocal,0) = 0.0;
+  h_v(nlocal,1) = 0.0;
+  h_v(nlocal,2) = 0.0;
+  h_rho[nlocal] = 0.0;
+  h_dpdTheta[nlocal] = 0.0;
+  h_uCond[nlocal] = 0.0;
+  h_uMech[nlocal] = 0.0;
+  h_uChem[nlocal] = 0.0;
+  h_uCG[nlocal] = 0.0;
+  h_uCGnew[nlocal] = 0.0;
+  h_duChem[nlocal] = 0.0;
+
+  //atomKK->modified(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK|
+  //                      MASK_MASK|V_MASK|DPDRHO_MASK|UCOND_MASK|UMECH_MASK|
+  //                      UCHEM_MASK|UCG_MASK|UCGNEW_MASK);
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp,
+                                    char **values)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  h_tag[nlocal] = ATOTAGINT(values[0]);
+  h_type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  h_dpdTheta[nlocal] = atof(values[2]);
+  if (h_dpdTheta[nlocal] <= 0)
+    error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero");
+
+  h_x(nlocal,0) = coord[0];
+  h_x(nlocal,1) = coord[1];
+  h_x(nlocal,2) = coord[2];
+
+  h_image[nlocal] = imagetmp;
+
+  h_mask[nlocal] = 1;
+  h_v(nlocal,0) = 0.0;
+  h_v(nlocal,1) = 0.0;
+  h_v(nlocal,2) = 0.0;
+
+  h_rho[nlocal] = 0.0;
+  h_uCond[nlocal] = 0.0;
+  h_uMech[nlocal] = 0.0;
+  h_uChem[nlocal] = 0.0;
+  h_uCG[nlocal] = 0.0;
+  h_uCGnew[nlocal] = 0.0;
+
+  atomKK->modified(Host,ALL_MASK);
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack hybrid quantities from one line in Atoms section of data file
+   initialize other atom quantities for this sub-style
+------------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values)
+{
+  h_dpdTheta(nlocal) = atof(values[0]);
+
+  atomKK->modified(Host,DPDTHETA_MASK);
+
+  return 1;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::pack_data(double **buf)
+{
+  atomKK->sync(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK);
+
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(h_tag(i)).d;
+    buf[i][1] = ubuf(h_type(i)).d;
+    buf[i][2] = h_dpdTheta(i);
+    buf[i][3] = h_x(i,0);
+    buf[i][4] = h_x(i,1);
+    buf[i][5] = h_x(i,2);
+    buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX;
+    buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack hybrid atom info for data file
+------------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf)
+{
+  atomKK->sync(Host,DPDTHETA_MASK);
+
+  buf[0] = h_dpdTheta(i);
+  return 1;
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],buf[i][5],
+            (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i,
+            (int) ubuf(buf[i][8]).i);
+}
+
+/* ----------------------------------------------------------------------
+   write hybrid atom info to data file
+------------------------------------------------------------------------- */
+
+int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf)
+{
+  fprintf(fp," %-1.16e",buf[0]);
+  return 1;
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecDPDKokkos::memory_usage()
+{
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+  if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+  if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+  if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+  if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+  if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+  if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3);
+  if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax);
+  if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax);
+  if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax);
+  if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax);
+  if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax);
+  if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax);
+  if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax);
+  if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax);
+
+  return bytes;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask)
+{
+  if (space == Device) {
+    if (mask & X_MASK) atomKK->k_x.sync();
+    if (mask & V_MASK) atomKK->k_v.sync();
+    if (mask & F_MASK) atomKK->k_f.sync();
+    if (mask & TAG_MASK) atomKK->k_tag.sync();
+    if (mask & TYPE_MASK) atomKK->k_type.sync();
+    if (mask & MASK_MASK) atomKK->k_mask.sync();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync();
+    if (mask & DPDRHO_MASK) atomKK->k_rho.sync();
+    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync();
+    if (mask & UCOND_MASK) atomKK->k_uCond.sync();
+    if (mask & UMECH_MASK) atomKK->k_uMech.sync();
+    if (mask & UCHEM_MASK) atomKK->k_uChem.sync();
+    if (mask & UCG_MASK) atomKK->k_uCG.sync();
+    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync();
+    if (mask & DUCHEM_MASK) atomKK->k_duChem.sync();
+    if (mask & DVECTOR_MASK) atomKK->k_dvector.sync();
+  } else {
+    if (mask & X_MASK) atomKK->k_x.sync();
+    if (mask & V_MASK) atomKK->k_v.sync();
+    if (mask & F_MASK) atomKK->k_f.sync();
+    if (mask & TAG_MASK) atomKK->k_tag.sync();
+    if (mask & TYPE_MASK) atomKK->k_type.sync();
+    if (mask & MASK_MASK) atomKK->k_mask.sync();
+    if (mask & IMAGE_MASK) atomKK->k_image.sync();
+    if (mask & DPDRHO_MASK) atomKK->k_rho.sync();
+    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync();
+    if (mask & UCOND_MASK) atomKK->k_uCond.sync();
+    if (mask & UMECH_MASK) atomKK->k_uMech.sync();
+    if (mask & UCHEM_MASK) atomKK->k_uChem.sync();
+    if (mask & UCG_MASK) atomKK->k_uCG.sync();
+    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync();
+    if (mask & DUCHEM_MASK) atomKK->k_duChem.sync();
+    if (mask & DVECTOR_MASK) atomKK->k_dvector.sync();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask)
+{
+  if (space == Device) {
+    if ((mask & X_MASK) && atomKK->k_x.need_sync())
+      perform_async_copy(atomKK->k_x,space);
+    if ((mask & V_MASK) && atomKK->k_v.need_sync())
+      perform_async_copy(atomKK->k_v,space);
+    if ((mask & F_MASK) && atomKK->k_f.need_sync())
+      perform_async_copy(atomKK->k_f,space);
+    if ((mask & TAG_MASK) && atomKK->k_tag.need_sync())
+      perform_async_copy(atomKK->k_tag,space);
+    if ((mask & TYPE_MASK) && atomKK->k_type.need_sync())
+      perform_async_copy(atomKK->k_type,space);
+    if ((mask & MASK_MASK) && atomKK->k_mask.need_sync())
+      perform_async_copy(atomKK->k_mask,space);
+    if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync())
+      perform_async_copy(atomKK->k_image,space);
+    if ((mask & DPDRHO_MASK) && atomKK->k_rho.need_sync())
+      perform_async_copy(atomKK->k_rho,space);
+    if ((mask & DPDTHETA_MASK) && atomKK->k_dpdTheta.need_sync())
+      perform_async_copy(atomKK->k_dpdTheta,space);
+    if ((mask & UCOND_MASK) && atomKK->k_uCond.need_sync())
+      perform_async_copy(atomKK->k_uCond,space);
+    if ((mask & UMECH_MASK) && atomKK->k_uMech.need_sync())
+      perform_async_copy(atomKK->k_uMech,space);
+    if ((mask & UCHEM_MASK) && atomKK->k_uChem.need_sync())
+      perform_async_copy(atomKK->k_uChem,space);
+    if ((mask & UCG_MASK) && atomKK->k_uCG.need_sync())
+      perform_async_copy(atomKK->k_uCG,space);
+    if ((mask & UCGNEW_MASK) && atomKK->k_uCGnew.need_sync())
+      perform_async_copy(atomKK->k_uCGnew,space);
+    if ((mask & DUCHEM_MASK) && atomKK->k_duChem.need_sync())
+      perform_async_copy(atomKK->k_duChem,space);
+    if ((mask & DVECTOR_MASK) && atomKK->k_dvector.need_sync())
+      perform_async_copy(atomKK->k_dvector,space);
+  } else {
+    if ((mask & X_MASK) && atomKK->k_x.need_sync())
+      perform_async_copy(atomKK->k_x,space);
+    if ((mask & V_MASK) && atomKK->k_v.need_sync())
+      perform_async_copy(atomKK->k_v,space);
+    if ((mask & F_MASK) && atomKK->k_f.need_sync())
+      perform_async_copy(atomKK->k_f,space);
+    if ((mask & TAG_MASK) && atomKK->k_tag.need_sync())
+      perform_async_copy(atomKK->k_tag,space);
+    if ((mask & TYPE_MASK) && atomKK->k_type.need_sync())
+      perform_async_copy(atomKK->k_type,space);
+    if ((mask & MASK_MASK) && atomKK->k_mask.need_sync())
+      perform_async_copy(atomKK->k_mask,space);
+    if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync())
+      perform_async_copy(atomKK->k_image,space);
+    if ((mask & DPDRHO_MASK) && atomKK->k_rho.need_sync())
+      perform_async_copy(atomKK->k_rho,space);
+    if ((mask & DPDTHETA_MASK) && atomKK->k_dpdTheta.need_sync())
+      perform_async_copy(atomKK->k_dpdTheta,space);
+    if ((mask & UCOND_MASK) && atomKK->k_uCond.need_sync())
+      perform_async_copy(atomKK->k_uCond,space);
+    if ((mask & UMECH_MASK) && atomKK->k_uMech.need_sync())
+      perform_async_copy(atomKK->k_uMech,space);
+    if ((mask & UCHEM_MASK) && atomKK->k_uChem.need_sync())
+      perform_async_copy(atomKK->k_uChem,space);
+    if ((mask & UCG_MASK) && atomKK->k_uCG.need_sync())
+      perform_async_copy(atomKK->k_uCG,space);
+    if ((mask & UCGNEW_MASK) && atomKK->k_uCGnew.need_sync())
+      perform_async_copy(atomKK->k_uCGnew,space);
+    if ((mask & DUCHEM_MASK) && atomKK->k_duChem.need_sync())
+      perform_async_copy(atomKK->k_duChem,space);
+    if ((mask & DVECTOR_MASK) && atomKK->k_dvector.need_sync())
+      perform_async_copy(atomKK->k_dvector,space);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask)
+{
+  if (space == Device) {
+    if (mask & X_MASK) atomKK->k_x.modify();
+    if (mask & V_MASK) atomKK->k_v.modify();
+    if (mask & F_MASK) atomKK->k_f.modify();
+    if (mask & TAG_MASK) atomKK->k_tag.modify();
+    if (mask & TYPE_MASK) atomKK->k_type.modify();
+    if (mask & MASK_MASK) atomKK->k_mask.modify();
+    if (mask & IMAGE_MASK) atomKK->k_image.modify();
+    if (mask & DPDRHO_MASK) atomKK->k_rho.modify();
+    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.modify();
+    if (mask & UCOND_MASK) atomKK->k_uCond.modify();
+    if (mask & UMECH_MASK) atomKK->k_uMech.modify();
+    if (mask & UCHEM_MASK) atomKK->k_uChem.modify();
+    if (mask & UCG_MASK) atomKK->k_uCG.modify();
+    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.modify();
+    if (mask & DUCHEM_MASK) atomKK->k_duChem.modify();
+    if (mask & DVECTOR_MASK) atomKK->k_dvector.modify();
+  } else {
+    if (mask & X_MASK) atomKK->k_x.modify();
+    if (mask & V_MASK) atomKK->k_v.modify();
+    if (mask & F_MASK) atomKK->k_f.modify();
+    if (mask & TAG_MASK) atomKK->k_tag.modify();
+    if (mask & TYPE_MASK) atomKK->k_type.modify();
+    if (mask & MASK_MASK) atomKK->k_mask.modify();
+    if (mask & IMAGE_MASK) atomKK->k_image.modify();
+    if (mask & DPDRHO_MASK) atomKK->k_rho.modify();
+    if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.modify();
+    if (mask & UCOND_MASK) atomKK->k_uCond.modify();
+    if (mask & UMECH_MASK) atomKK->k_uMech.modify();
+    if (mask & UCHEM_MASK) atomKK->k_uChem.modify();
+    if (mask & UCG_MASK) atomKK->k_uCG.modify();
+    if (mask & UCGNEW_MASK) atomKK->k_uCGnew.modify();
+    if (mask & DUCHEM_MASK) atomKK->k_duChem.modify();
+    if (mask & DVECTOR_MASK) atomKK->k_dvector.modify();
+  }
+}
+
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h
new file mode 100644
index 0000000000..cec1b82357
--- /dev/null
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.h
@@ -0,0 +1,134 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(dpd/kk,AtomVecDPDKokkos)
+AtomStyle(dpd/kk/device,AtomVecDPDKokkos)
+AtomStyle(dpd/kk/host,AtomVecDPDKokkos)
+
+#else
+
+#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H
+#define LMP_ATOM_VEC_DPD_KOKKOS_H
+
+#include "atom_vec_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecDPDKokkos : public AtomVecKokkos {
+ public:
+  AtomVecDPDKokkos(class LAMMPS *);
+  virtual ~AtomVecDPDKokkos() {}
+  void grow(int);
+  void copy(int, int, int);
+  int pack_comm(int, int *, double *, int, int *);
+  int pack_comm_vel(int, int *, double *, int, int *);
+  int pack_comm_hybrid(int, int *, double *);
+  void unpack_comm(int, int, double *);
+  void unpack_comm_vel(int, int, double *);
+  int unpack_comm_hybrid(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  int pack_border(int, int *, double *, int, int *);
+  int pack_border_vel(int, int *, double *, int, int *);
+  int pack_border_hybrid(int, int *, double *);
+  void unpack_border(int, int, double *);
+  void unpack_border_vel(int, int, double *);
+  int unpack_border_hybrid(int, int, double *);
+  int pack_exchange(int, double *);
+  int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, tagint, char **);
+  int data_atom_hybrid(int, char **);
+  void pack_data(double **);
+  int pack_data_hybrid(int, double *);
+  void write_data(FILE *, int, double **);
+  int write_data_hybrid(FILE *, double *);
+  bigint memory_usage();
+
+  void grow_reset();
+  int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
+                       const int & iswap,
+                       const DAT::tdual_xfloat_2d &buf,
+                       const int &pbc_flag, const int pbc[]);
+  void unpack_comm_kokkos(const int &n, const int &nfirst,
+                          const DAT::tdual_xfloat_2d &buf);
+  int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
+                     const int & iswap, const int nfirst,
+                     const int &pbc_flag, const int pbc[]);
+  int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
+                         DAT::tdual_xfloat_2d buf,int iswap,
+                         int pbc_flag, int *pbc, ExecutionSpace space);
+  void unpack_border_kokkos(const int &n, const int &nfirst,
+                            const DAT::tdual_xfloat_2d &buf,
+                            ExecutionSpace space);
+  int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
+                           DAT::tdual_int_1d k_sendlist,
+                           DAT::tdual_int_1d k_copylist,
+                           ExecutionSpace space, int dim,
+                           X_FLOAT lo, X_FLOAT hi);
+  int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
+                             int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
+                             ExecutionSpace space);
+
+  void sync(ExecutionSpace space, unsigned int mask);
+  void modified(ExecutionSpace space, unsigned int mask);
+  void sync_overlapping_device(ExecutionSpace space, unsigned int mask);
+  double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta;
+  double *duChem;
+
+ protected:
+  DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem;
+  HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem;
+
+  tagint *tag;
+  imageint *image;
+  int *type,*mask;
+  double **x,**v,**f;
+
+  DAT::t_tagint_1d d_tag;
+  HAT::t_tagint_1d h_tag;
+  DAT::t_imageint_1d d_image;
+  HAT::t_imageint_1d h_image;
+  DAT::t_int_1d d_type, d_mask;
+  HAT::t_int_1d h_type, h_mask;
+
+  DAT::t_x_array d_x;
+  DAT::t_v_array d_v;
+  DAT::t_f_array d_f;
+
+  DAT::tdual_int_1d k_count;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+*/
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index fa4cf18ae3..9369d7e844 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -67,59 +67,59 @@ void AtomVecFullKokkos::grow(int n)
   sync(Device,ALL_MASK);
   modified(Device,ALL_MASK);
 
-  memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
-  memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
-  memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
-  memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
 
-  memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
-  memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
-  memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
-  memory->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
-  memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+  memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
+  memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
 
-  memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
-  memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
+  memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+  memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
 		      "atom:special");
-  memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
-  memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+  memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
 		      "atom:bond_type");
-  memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
 		      "atom:bond_atom");
 
-  memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
-  memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
+  memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
 		      "atom:angle_type");
-  memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
 		      "atom:angle_atom1");
-  memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
 		      "atom:angle_atom2");
-  memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
 		      "atom:angle_atom3");
 
-  memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
-  memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
+  memoryKK->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
+  memoryKK->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_type");
-  memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom1");
-  memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom2");
-  memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom3");
-  memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom4");
 
-  memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
-  memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
+  memoryKK->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
+  memoryKK->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
                       atomKK->improper_per_atom,"atom:improper_type");
-  memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom1");
-  memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom2");
-  memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom3");
-  memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom4");
 
   grow_reset();
@@ -307,458 +307,6 @@ void AtomVecFullKokkos::copy(int i, int j, int delflag)
 
 /* ---------------------------------------------------------------------- */
 
-template
-struct AtomVecFullKokkos_PackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_xfloat_2d_um _buf;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecFullKokkos_PackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-      _x(x.view()),_list(list.view()),_iswap(iswap),
-      _xprd(xprd),_yprd(yprd),_zprd(zprd),
-      _xy(xy),_xz(xz),_yz(yz) {
-        const size_t maxsend = (buf.view().dimension_0()
-				*buf.view().dimension_1())/3;
-        const size_t elements = 3;
-        buffer_view(_buf,buf,maxsend,elements);
-        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _buf(i,0) = _x(j,0);
-          _buf(i,1) = _x(j,1);
-          _buf(i,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
-          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
-          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecFullKokkos::pack_comm_kokkos(const int &n,
-                                             const DAT::tdual_int_2d &list,
-                                             const int & iswap,
-                                             const DAT::tdual_xfloat_2d &buf,
-                                             const int &pbc_flag,
-                                             const int* const pbc)
-{
-  // Check whether to always run forward communication on the host
-  // Choose correct forward PackComm kernel
-
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      } else {
-        struct AtomVecFullKokkos_PackComm
-          f(atomKK->k_x,buf,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-            domain->xy,domain->xz,domain->yz,pbc);
-        Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-
-	return n*size_forward;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecFullKokkos_PackCommSelf {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array_randomread _x;
-  typename ArrayTypes::t_x_array _xw;
-  int _nfirst;
-  typename ArrayTypes::t_int_2d_const _list;
-  const int _iswap;
-  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
-  X_FLOAT _pbc[6];
-
-  AtomVecFullKokkos_PackCommSelf(
-      const typename DAT::tdual_x_array &x,
-      const int &nfirst,
-      const typename DAT::tdual_int_2d &list,
-      const int & iswap,
-      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
-      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
-    _x(x.view()),_xw(x.view()),_nfirst(nfirst),
-    _list(list.view()),_iswap(iswap),
-    _xprd(xprd),_yprd(yprd),_zprd(zprd),
-    _xy(xy),_xz(xz),_yz(yz) {
-    _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
-    _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
-  };
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-        const int j = _list(_iswap,i);
-      if (PBC_FLAG == 0) {
-          _xw(i+_nfirst,0) = _x(j,0);
-          _xw(i+_nfirst,1) = _x(j,1);
-          _xw(i+_nfirst,2) = _x(j,2);
-      } else {
-        if (TRICLINIC == 0) {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        } else {
-          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
-          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
-          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
-        }
-      }
-
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecFullKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
-                                           const int & iswap,
-                                           const int nfirst, const int &pbc_flag,
-                                           const int* const pbc) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPHostType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    if(pbc_flag) {
-      if(domain->triclinic) {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    } else {
-      if(domain->triclinic) {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      } else {
-      struct AtomVecFullKokkos_PackCommSelf
-        f(atomKK->k_x,nfirst,list,iswap,domain->xprd,domain->yprd,domain->zprd,
-          domain->xy,domain->xz,domain->yz,pbc);
-      Kokkos::parallel_for(n,f);
-      }
-    }
-    LMPDeviceType::fence();
-  }
-	return n*3;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template
-struct AtomVecFullKokkos_UnpackComm {
-  typedef DeviceType device_type;
-
-  typename ArrayTypes::t_x_array _x;
-  typename ArrayTypes::t_xfloat_2d_const _buf;
-  int _first;
-
-  AtomVecFullKokkos_UnpackComm(
-      const typename DAT::tdual_x_array &x,
-      const typename DAT::tdual_xfloat_2d &buf,
-      const int& first):_x(x.view()),_buf(buf.view()),
-                        _first(first) {};
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (const int& i) const {
-      _x(i+_first,0) = _buf(i,0);
-      _x(i+_first,1) = _buf(i,1);
-      _x(i+_first,2) = _buf(i,2);
-  }
-};
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecFullKokkos::unpack_comm_kokkos(const int &n, const int &first,
-    const DAT::tdual_xfloat_2d &buf ) {
-  if(commKK->forward_comm_on_host) {
-    sync(Host,X_MASK);
-    modified(Host,X_MASK);
-    struct AtomVecFullKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  } else {
-    sync(Device,X_MASK);
-    modified(Device,X_MASK);
-    struct AtomVecFullKokkos_UnpackComm f(atomKK->k_x,buf,first);
-    Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecFullKokkos::pack_comm(int n, int *list, double *buf,
-                                      int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0) + dx;
-      buf[m++] = h_x(j,1) + dy;
-      buf[m++] = h_x(j,2) + dz;
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecFullKokkos::pack_comm_vel(int n, int *list, double *buf,
-                                          int pbc_flag, int *pbc)
-{
-  int i,j,m;
-  double dx,dy,dz,dvx,dvy,dvz;
-
-  m = 0;
-  if (pbc_flag == 0) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      buf[m++] = h_x(j,0);
-      buf[m++] = h_x(j,1);
-      buf[m++] = h_x(j,2);
-      buf[m++] = h_v(j,0);
-      buf[m++] = h_v(j,1);
-      buf[m++] = h_v(j,2);
-    }
-  } else {
-    if (domain->triclinic == 0) {
-      dx = pbc[0]*domain->xprd;
-      dy = pbc[1]*domain->yprd;
-      dz = pbc[2]*domain->zprd;
-    } else {
-      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
-      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
-      dz = pbc[2]*domain->zprd;
-    }
-    if (!deform_vremap) {
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        buf[m++] = h_v(j,0);
-        buf[m++] = h_v(j,1);
-        buf[m++] = h_v(j,2);
-      }
-    } else {
-      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
-      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
-      dvz = pbc[2]*h_rate[2];
-      for (i = 0; i < n; i++) {
-        j = list[i];
-        buf[m++] = h_x(j,0) + dx;
-        buf[m++] = h_x(j,1) + dy;
-        buf[m++] = h_x(j,2) + dz;
-        if (mask[i] & deform_groupbit) {
-          buf[m++] = h_v(j,0) + dvx;
-          buf[m++] = h_v(j,1) + dvy;
-          buf[m++] = h_v(j,2) + dvz;
-        } else {
-          buf[m++] = h_v(j,0);
-          buf[m++] = h_v(j,1);
-          buf[m++] = h_v(j,2);
-        }
-      }
-    }
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecFullKokkos::unpack_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecFullKokkos::unpack_comm_vel(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    h_x(i,0) = buf[m++];
-    h_x(i,1) = buf[m++];
-    h_x(i,2) = buf[m++];
-    h_v(i,0) = buf[m++];
-    h_v(i,1) = buf[m++];
-    h_v(i,2) = buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-int AtomVecFullKokkos::pack_reverse(int n, int first, double *buf)
-{
-  if(n > 0)
-    sync(Host,F_MASK);
-
-  int m = 0;
-  const int last = first + n;
-  for (int i = first; i < last; i++) {
-    buf[m++] = h_f(i,0);
-    buf[m++] = h_f(i,1);
-    buf[m++] = h_f(i,2);
-  }
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void AtomVecFullKokkos::unpack_reverse(int n, int *list, double *buf)
-{
-  if(n > 0)
-    modified(Host,F_MASK);
-
-  int m = 0;
-  for (int i = 0; i < n; i++) {
-    const int j = list[i];
-    h_f(j,0) += buf[m++];
-    h_f(j,1) += buf[m++];
-    h_f(j,2) += buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
 template
 struct AtomVecFullKokkos_PackBorder {
   typedef DeviceType device_type;
@@ -838,13 +386,11 @@ int AtomVecFullKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_q,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecFullKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_q,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
 
   } else {
@@ -854,13 +400,11 @@ int AtomVecFullKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_q,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecFullKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_q,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
   }
   return n*size_border;
@@ -1071,12 +615,10 @@ void AtomVecFullKokkos::unpack_border_kokkos(const int &n, const int &first,
     struct AtomVecFullKokkos_UnpackBorder
       f(buf.view(),h_x,h_tag,h_type,h_mask,h_q,h_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPHostType::fence();
   } else {
     struct AtomVecFullKokkos_UnpackBorder
       f(buf.view(),d_x,d_tag,d_type,d_mask,d_q,d_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -1422,13 +964,11 @@ int AtomVecFullKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2
     AtomVecFullKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPHostType::fence();
     return nsend*elements;
   } else {
     AtomVecFullKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPDeviceType::fence();
     return nsend*elements;
   }
 }
@@ -1643,7 +1183,6 @@ int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
     AtomVecFullKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPHostType::fence();
     return k_count.h_view(0);
   } else {
     k_count.h_view(0) = nlocal;
@@ -1652,7 +1191,6 @@ int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
     AtomVecFullKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPDeviceType::fence();
     k_count.modify();
     k_count.sync();
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index 841707b338..33760a8b5f 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef ATOM_CLASS
 
 AtomStyle(full/kk,AtomVecFullKokkos)
+AtomStyle(full/kk/device,AtomVecFullKokkos)
+AtomStyle(full/kk/host,AtomVecFullKokkos)
 
 #else
 
@@ -30,12 +32,6 @@ class AtomVecFullKokkos : public AtomVecKokkos {
   virtual ~AtomVecFullKokkos() {}
   void grow(int);
   void copy(int, int, int);
-  int pack_comm(int, int *, double *, int, int *);
-  int pack_comm_vel(int, int *, double *, int, int *);
-  void unpack_comm(int, int, double *);
-  void unpack_comm_vel(int, int, double *);
-  int pack_reverse(int, int, double *);
-  void unpack_reverse(int, int *, double *);
   int pack_border(int, int *, double *, int, int *);
   int pack_border_vel(int, int *, double *, int, int *);
   int pack_border_hybrid(int, int *, double *);
@@ -57,15 +53,6 @@ class AtomVecFullKokkos : public AtomVecKokkos {
   bigint memory_usage();
 
   void grow_reset();
-  int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
-                       const int & iswap,
-                       const DAT::tdual_xfloat_2d &buf,
-                       const int &pbc_flag, const int pbc[]);
-  void unpack_comm_kokkos(const int &n, const int &nfirst,
-                          const DAT::tdual_xfloat_2d &buf);
-  int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
-                     const int & iswap, const int nfirst,
-                     const int &pbc_flag, const int pbc[]);
   int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                          DAT::tdual_xfloat_2d buf,int iswap,
                          int pbc_flag, int *pbc, ExecutionSpace space);
@@ -123,9 +110,6 @@ class AtomVecFullKokkos : public AtomVecKokkos {
   DAT::t_x_array d_x;
   DAT::t_v_array d_v;
   DAT::t_f_array d_f;
-  HAT::t_x_array h_x;
-  HAT::t_v_array h_v;
-  HAT::t_f_array h_f;
 
   DAT::t_float_1d d_q;
   HAT::t_float_1d h_q;
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
new file mode 100644
index 0000000000..67dce07b80
--- /dev/null
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -0,0 +1,1223 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "atom_vec_hybrid_kokkos.h"
+#include "atom_kokkos.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecHybridKokkos::AtomVecHybridKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecHybridKokkos::~AtomVecHybridKokkos()
+{
+  for (int k = 0; k < nstyles; k++) delete styles[k];
+  delete [] styles;
+  for (int k = 0; k < nstyles; k++) delete [] keywords[k];
+  delete [] keywords;
+}
+
+/* ----------------------------------------------------------------------
+   process sub-style args
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::process_args(int narg, char **arg)
+{
+  // build list of all known atom styles
+
+  build_styles();
+
+  // allocate list of sub-styles as big as possibly needed if no extra args
+
+  styles = new AtomVec*[narg];
+  keywords = new char*[narg];
+
+  // allocate each sub-style
+  // call process_args() with set of args that are not atom style names
+  // use known_style() to determine which args these are
+
+  int i,jarg,dummy;
+
+  int iarg = 0;
+  nstyles = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"hybrid") == 0)
+      error->all(FLERR,"Atom style hybrid cannot have hybrid as an argument");
+    for (i = 0; i < nstyles; i++)
+      if (strcmp(arg[iarg],keywords[i]) == 0)
+        error->all(FLERR,"Atom style hybrid cannot use same atom style twice");
+    styles[nstyles] = atom->new_avec(arg[iarg],1,dummy);
+    keywords[nstyles] = new char[strlen(arg[iarg])+1];
+    strcpy(keywords[nstyles],arg[iarg]);
+    jarg = iarg + 1;
+    while (jarg < narg && !known_style(arg[jarg])) jarg++;
+    styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]);
+    iarg = jarg;
+    nstyles++;
+  }
+
+  // free allstyles created by build_styles()
+
+  for (int i = 0; i < nallstyles; i++) delete [] allstyles[i];
+  delete [] allstyles;
+
+  // hybrid settings are MAX or MIN of sub-style settings
+  // hybrid sizes are minimal values plus extra values for each sub-style
+
+  molecular = 0;
+  comm_x_only = comm_f_only = 1;
+
+  size_forward = 3;
+  size_reverse = 3;
+  size_border = 6;
+  size_data_atom = 5;
+  size_data_vel = 4;
+  xcol_data = 3;
+
+  for (int k = 0; k < nstyles; k++) {
+    if ((styles[k]->molecular == 1 && molecular == 2) ||
+        (styles[k]->molecular == 2 && molecular == 1))
+      error->all(FLERR,"Cannot mix molecular and molecule template "
+                 "atom styles");
+    molecular = MAX(molecular,styles[k]->molecular);
+
+    bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow);
+    angles_allow = MAX(angles_allow,styles[k]->angles_allow);
+    dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow);
+    impropers_allow = MAX(impropers_allow,styles[k]->impropers_allow);
+    mass_type = MAX(mass_type,styles[k]->mass_type);
+    dipole_type = MAX(dipole_type,styles[k]->dipole_type);
+    forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag);
+
+    if (styles[k]->molecular == 2) onemols = styles[k]->onemols;
+
+    comm_x_only = MIN(comm_x_only,styles[k]->comm_x_only);
+    comm_f_only = MIN(comm_f_only,styles[k]->comm_f_only);
+    size_forward += styles[k]->size_forward - 3;
+    size_reverse += styles[k]->size_reverse - 3;
+    size_border += styles[k]->size_border - 6;
+    size_data_atom += styles[k]->size_data_atom - 5;
+    size_data_vel += styles[k]->size_data_vel - 4;
+  }
+
+  size_velocity = 3;
+  if (atom->omega_flag) size_velocity += 3;
+  if (atom->angmom_flag) size_velocity += 3;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::init()
+{
+  AtomVec::init();
+  for (int k = 0; k < nstyles; k++) styles[k]->init();
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  // sub-styles perform all reallocation
+  // turn off nextra_grow so hybrid can do that once below
+
+  int tmp = atom->nextra_grow;
+  atom->nextra_grow = 0;
+  for (int k = 0; k < nstyles; k++) styles[k]->grow(nmax);
+  atom->nextra_grow = tmp;
+
+  // insure hybrid local ptrs and sub-style ptrs are up to date
+  // for sub-styles, do this in case
+  //   multiple sub-style reallocs of same array occurred
+
+  grow_reset();
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::grow_reset()
+{
+  tag = atomKK->tag;
+  d_tag = atomKK->k_tag.d_view;
+  h_tag = atomKK->k_tag.h_view;
+
+  type = atomKK->type;
+  d_type = atomKK->k_type.d_view;
+  h_type = atomKK->k_type.h_view;
+
+  mask = atomKK->mask;
+  d_mask = atomKK->k_mask.d_view;
+  h_mask = atomKK->k_mask.h_view;
+
+  image = atomKK->image;
+  d_image = atomKK->k_image.d_view;
+  h_image = atomKK->k_image.h_view;
+
+  x = atomKK->x;
+  d_x = atomKK->k_x.d_view;
+  h_x = atomKK->k_x.h_view;
+
+  v = atomKK->v;
+  d_v = atomKK->k_v.d_view;
+  h_v = atomKK->k_v.h_view;
+
+  f = atomKK->f;
+  d_f = atomKK->k_f.d_view;
+  h_f = atomKK->k_f.h_view;
+
+  v = atomKK->v;
+  d_v = atomKK->k_v.d_view;
+  h_v = atomKK->k_v.h_view;
+
+  omega = atomKK->omega;
+  d_omega = atomKK->k_omega.d_view;
+  h_omega = atomKK->k_omega.h_view;
+
+  angmom = atomKK->angmom;
+  d_angmom = atomKK->k_angmom.d_view;
+  h_angmom = atomKK->k_angmom.h_view;
+
+  for (int k = 0; k < nstyles; k++) styles[k]->grow_reset();
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J for all sub-styles
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::copy(int i, int j, int delflag)
+{
+  int tmp = atom->nextra_grow;
+  atom->nextra_grow = 0;
+  for (int k = 0; k < nstyles; k++) styles[k]->copy(i,j,delflag);
+  atom->nextra_grow = tmp;
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::clear_bonus()
+{
+  for (int k = 0; k < nstyles; k++) styles[k]->clear_bonus();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::force_clear(int n, size_t nbytes)
+{
+  for (int k = 0; k < nstyles; k++)
+    if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
+                     const int & iswap,
+                     const DAT::tdual_xfloat_2d &buf,
+                     const int &pbc_flag, const int pbc[])
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+  return 0;
+}
+void AtomVecHybridKokkos::unpack_comm_kokkos(const int &n, const int &nfirst,
+                        const DAT::tdual_xfloat_2d &buf)
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+}
+int AtomVecHybridKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
+                   const int & iswap, const int nfirst,
+                   const int &pbc_flag, const int pbc[])
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+  return 0;
+}
+int AtomVecHybridKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
+                       DAT::tdual_xfloat_2d buf,int iswap,
+                       int pbc_flag, int *pbc, ExecutionSpace space)
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+  return 0;
+}
+void AtomVecHybridKokkos::unpack_border_kokkos(const int &n, const int &nfirst,
+                          const DAT::tdual_xfloat_2d &buf,
+                          ExecutionSpace space)
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+}
+int AtomVecHybridKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
+                         DAT::tdual_int_1d k_sendlist,
+                         DAT::tdual_int_1d k_copylist,
+                         ExecutionSpace space, int dim,
+                         X_FLOAT lo, X_FLOAT hi)
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+  return 0;
+}
+int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
+                           int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
+                           ExecutionSpace space)
+{
+  error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm");
+  return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  sync(Host,X_MASK);
+
+  int i,j,k,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0) + dx;
+      buf[m++] = h_x(j,1) + dy;
+      buf[m++] = h_x(j,2) + dz;
+    }
+  }
+
+  // pack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->pack_comm_hybrid(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  sync(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+
+  int i,j,k,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+  int omega_flag = atom->omega_flag;
+  int angmom_flag = atom->angmom_flag;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = h_v(j,0);
+      buf[m++] = h_v(j,1);
+      buf[m++] = h_v(j,2);
+      if (omega_flag) {
+        buf[m++] = h_omega(j,0);
+        buf[m++] = h_omega(j,1);
+        buf[m++] = h_omega(j,2);
+      }
+      if (angmom_flag) {
+        buf[m++] = h_angmom(j,0);
+        buf[m++] = h_angmom(j,1);
+        buf[m++] = h_angmom(j,2);
+      }
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = h_v(j,0);
+        buf[m++] = h_v(j,1);
+        buf[m++] = h_v(j,2);
+        if (omega_flag) {
+          buf[m++] = h_omega(j,0);
+          buf[m++] = h_omega(j,1);
+          buf[m++] = h_omega(j,2);
+        }
+        if (angmom_flag) {
+          buf[m++] = h_angmom(j,0);
+          buf[m++] = h_angmom(j,1);
+          buf[m++] = h_angmom(j,2);
+        }
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        if (h_mask[i] & deform_groupbit) {
+          buf[m++] = h_v(j,0) + dvx;
+          buf[m++] = h_v(j,1) + dvy;
+          buf[m++] = h_v(j,2) + dvz;
+        } else {
+          buf[m++] = h_v(j,0);
+          buf[m++] = h_v(j,1);
+          buf[m++] = h_v(j,2);
+        }
+        if (omega_flag) {
+          buf[m++] = h_omega(j,0);
+          buf[m++] = h_omega(j,1);
+          buf[m++] = h_omega(j,2);
+        }
+        if (angmom_flag) {
+          buf[m++] = h_angmom(j,0);
+          buf[m++] = h_angmom(j,1);
+          buf[m++] = h_angmom(j,2);
+        }
+      }
+    }
+  }
+
+  // pack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->pack_comm_hybrid(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf)
+{
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+  }
+
+  modified(Host,X_MASK);
+
+  // unpack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,k,m,last;
+  int omega_flag = atom->omega_flag;
+  int angmom_flag = atom->angmom_flag;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_v(i,0) = buf[m++];
+    h_v(i,1) = buf[m++];
+    h_v(i,2) = buf[m++];
+    if (omega_flag) {
+      h_omega(i,0) = buf[m++];
+      h_omega(i,1) = buf[m++];
+      h_omega(i,2) = buf[m++];
+    }
+    if (angmom_flag) {
+      h_angmom(i,0) = buf[m++];
+      h_angmom(i,1) = buf[m++];
+      h_angmom(i,2) = buf[m++];
+    }
+  }
+
+  modified(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+
+  // unpack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf)
+{
+  sync(Host,F_MASK);
+
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = h_f(i,0);
+    buf[m++] = h_f(i,1);
+    buf[m++] = h_f(i,2);
+  }
+
+  // pack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->pack_reverse_hybrid(n,first,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf)
+{
+  int i,j,k,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    h_f(j,0) += buf[m++];
+    h_f(j,1) += buf[m++];
+    h_f(j,2) += buf[m++];
+  }
+
+  modified(Host,F_MASK);
+
+  // unpack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->unpack_reverse_hybrid(n,list,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+
+  int i,j,k,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = ubuf(h_tag[j]).d;
+      buf[m++] = ubuf(h_type[j]).d;
+      buf[m++] = ubuf(h_mask[j]).d;
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0) + dx;
+      buf[m++] = h_x(j,1) + dy;
+      buf[m++] = h_x(j,2) + dz;
+      buf[m++] = ubuf(h_tag[j]).d;
+      buf[m++] = ubuf(h_type[j]).d;
+      buf[m++] = ubuf(h_mask[j]).d;
+    }
+  }
+
+  // pack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->pack_border_hybrid(n,list,&buf[m]);
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf,
+                                   int pbc_flag, int *pbc)
+{
+  sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+  int i,j,k,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+  int omega_flag = atom->omega_flag;
+  int angmom_flag = atom->angmom_flag;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = ubuf(h_tag[j]).d;
+      buf[m++] = ubuf(h_type[j]).d;
+      buf[m++] = ubuf(h_mask[j]).d;
+      buf[m++] = h_v(j,0);
+      buf[m++] = h_v(j,1);
+      buf[m++] = h_v(j,2);
+      if (omega_flag) {
+        buf[m++] = h_omega(j,0);
+        buf[m++] = h_omega(j,1);
+        buf[m++] = h_omega(j,2);
+      }
+      if (angmom_flag) {
+        buf[m++] = h_angmom(j,0);
+        buf[m++] = h_angmom(j,1);
+        buf[m++] = h_angmom(j,2);
+      }
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = ubuf(h_tag[j]).d;
+        buf[m++] = ubuf(h_type[j]).d;
+        buf[m++] = ubuf(h_mask[j]).d;
+        buf[m++] = h_v(j,0);
+        buf[m++] = h_v(j,1);
+        buf[m++] = h_v(j,2);
+        if (omega_flag) {
+          buf[m++] = h_omega(j,0);
+          buf[m++] = h_omega(j,1);
+          buf[m++] = h_omega(j,2);
+        }
+        if (angmom_flag) {
+          buf[m++] = h_angmom(j,0);
+          buf[m++] = h_angmom(j,1);
+          buf[m++] = h_angmom(j,2);
+        }
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = ubuf(h_tag[j]).d;
+        buf[m++] = ubuf(h_type[j]).d;
+        buf[m++] = ubuf(h_mask[j]).d;
+        if (h_mask[i] & deform_groupbit) {
+          buf[m++] = h_v(j,0) + dvx;
+          buf[m++] = h_v(j,1) + dvy;
+          buf[m++] = h_v(j,2) + dvz;
+        } else {
+          buf[m++] = h_v(j,0);
+          buf[m++] = h_v(j,1);
+          buf[m++] = h_v(j,2);
+        }
+        if (omega_flag) {
+          buf[m++] = h_omega(j,0);
+          buf[m++] = h_omega(j,1);
+          buf[m++] = h_omega(j,2);
+        }
+        if (angmom_flag) {
+          buf[m++] = h_angmom(j,0);
+          buf[m++] = h_angmom(j,1);
+          buf[m++] = h_angmom(j,2);
+        }
+      }
+    }
+  }
+
+  // pack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->pack_border_hybrid(n,list,&buf[m]);
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf)
+{
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_tag[i] = (tagint) ubuf(buf[m++]).i;
+    h_type[i] = (int) ubuf(buf[m++]).i;
+    h_mask[i] = (int) ubuf(buf[m++]).i;
+  }
+
+  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK);
+
+  // unpack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->unpack_border_hybrid(n,first,&buf[m]);
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,k,m,last;
+  int omega_flag = atom->omega_flag;
+  int angmom_flag = atom->angmom_flag;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_tag[i] = (tagint) ubuf(buf[m++]).i;
+    h_type[i] = (int) ubuf(buf[m++]).i;
+    h_mask[i] = (int) ubuf(buf[m++]).i;
+    h_v(i,0) = buf[m++];
+    h_v(i,1) = buf[m++];
+    h_v(i,2) = buf[m++];
+    if (omega_flag) {
+      h_omega(i,0) = buf[m++];
+      h_omega(i,1) = buf[m++];
+      h_omega(i,2) = buf[m++];
+    }
+    if (angmom_flag) {
+      h_angmom(i,0) = buf[m++];
+      h_angmom(i,1) = buf[m++];
+      h_angmom(i,2) = buf[m++];
+    }
+  }
+
+  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+
+  // unpack sub-style contributions as contiguous chunks
+
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->unpack_border_hybrid(n,first,&buf[m]);
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   pack each sub-style one after the other
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_exchange(int i, double *buf)
+{
+  int k,m;
+
+  int tmp = atom->nextra_grow;
+  atom->nextra_grow = 0;
+
+  m = 0;
+  for (k = 0; k < nstyles; k++)
+    m += styles[k]->pack_exchange(i,&buf[m]);
+
+  atom->nextra_grow = tmp;
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for single atom received from another proc
+   unpack each sub-style one after the other
+   grow() occurs here so arrays for all sub-styles are grown
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::unpack_exchange(double *buf)
+{
+  int k,m;
+
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int tmp = atom->nextra_grow;
+  atom->nextra_grow = 0;
+
+  m = 0;
+  for (k = 0; k < nstyles; k++) {
+    m += styles[k]->unpack_exchange(&buf[m]);
+    atom->nlocal--;
+  }
+
+  atom->nextra_grow = tmp;
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::size_restart()
+{
+  int tmp = atom->nextra_restart;
+  atom->nextra_restart = 0;
+
+  int n = 0;
+  for (int k = 0; k < nstyles; k++)
+    n += styles[k]->size_restart();
+
+  atom->nextra_restart = tmp;
+
+  int nlocal = atom->nlocal;
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (int i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   pack each sub-style one after the other
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::pack_restart(int i, double *buf)
+{
+  int tmp = atom->nextra_restart;
+  atom->nextra_restart = 0;
+
+  int m = 0;
+  for (int k = 0; k < nstyles; k++)
+    m += styles[k]->pack_restart(i,&buf[m]);
+
+  atom->nextra_restart = tmp;
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+   unpack each sub-style one after the other
+   grow() occurs here so arrays for all sub-styles are grown
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int tmp = atom->nextra_store;
+  atom->nextra_store = 0;
+
+  int m = 0;
+  for (int k = 0; k < nstyles; k++) {
+    m += styles[k]->unpack_restart(&buf[m]);
+    atom->nlocal--;
+  }
+  atom->nextra_store = tmp;
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   create each sub-style one after the other
+   grow() occurs here so arrays for all sub-styles are grown
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  for (int k = 0; k < nstyles; k++) {
+    styles[k]->create_atom(itype,coord);
+    atom->nlocal--;
+  }
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   grow() occurs here so arrays for all sub-styles are grown
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **values)
+{
+  sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  h_tag[nlocal] = ATOTAGINT(values[0]);
+  h_type[nlocal] = atoi(values[1]);
+  if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
+
+  h_x(nlocal,0) = coord[0];
+  h_x(nlocal,1) = coord[1];
+  h_x(nlocal,2) = coord[2];
+
+  h_image[nlocal] = imagetmp;
+  h_mask[nlocal] = 1;
+
+  h_v(nlocal,0) = 0.0;
+  h_v(nlocal,1) = 0.0;
+  h_v(nlocal,2) = 0.0;
+  if (atom->omega_flag) {
+    h_omega(nlocal,0) = 0.0;
+    h_omega(nlocal,1) = 0.0;
+    h_omega(nlocal,2) = 0.0;
+  }
+  if (atom->angmom_flag) {
+    h_angmom(nlocal,0) = 0.0;
+    h_angmom(nlocal,1) = 0.0;
+    h_angmom(nlocal,2) = 0.0;
+  }
+
+  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
+
+  // each sub-style parses sub-style specific values
+
+  int m = 5;
+  for (int k = 0; k < nstyles; k++)
+    m += styles[k]->data_atom_hybrid(nlocal,&values[m]);
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Velocities section of data file
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::data_vel(int m, char **values)
+{
+  sync(Host,V_MASK);
+
+  h_v(m,0) = atof(values[0]);
+  h_v(m,1) = atof(values[1]);
+  h_v(m,2) = atof(values[2]);
+
+  modified(Host,V_MASK);
+
+  // each sub-style parses sub-style specific values
+
+  int n = 3;
+  for (int k = 0; k < nstyles; k++)
+    n += styles[k]->data_vel_hybrid(m,&values[n]);
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::pack_data(double **buf)
+{
+  sync(Host,TAG_MASK|TYPE_MASK|X_MASK);
+
+  int k,m;
+
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(h_tag[i]).d;
+    buf[i][1] = ubuf(h_type[i]).d;
+    buf[i][2] = h_x(i,0);
+    buf[i][3] = h_x(i,1);
+    buf[i][4] = h_x(i,2);
+
+    m = 5;
+    for (k = 0; k < nstyles; k++)
+      m += styles[k]->pack_data_hybrid(i,&buf[i][m]);
+
+    buf[i][m] = ubuf((h_image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][m+1] = ubuf((h_image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][m+2] = ubuf((h_image[i] >> IMG2BITS) - IMGMAX).d;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 h_image flags
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf)
+{
+  int k,m;
+
+  for (int i = 0; i < n; i++) {
+    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4]);
+
+    m = 5;
+    for (k = 0; k < nstyles; k++)
+      m += styles[k]->write_data_hybrid(fp,&buf[i][m]);
+
+    fprintf(fp," %d %d %d\n",
+            (int) ubuf(buf[i][m]).i,(int) ubuf(buf[i][m+1]).i,
+            (int) ubuf(buf[i][m+2]).i);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack velocity info for data file
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::pack_vel(double **buf)
+{
+  sync(Host,V_MASK);
+
+  int k,m;
+
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(h_tag[i]).d;
+    buf[i][1] = h_v(i,0);
+    buf[i][2] = h_v(i,1);
+    buf[i][3] = h_v(i,2);
+
+    m = 4;
+    for (k = 0; k < nstyles; k++)
+      m += styles[k]->pack_vel_hybrid(i,&buf[i][m]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write velocity info to data file
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::write_vel(FILE *fp, int n, double **buf)
+{
+  int k,m;
+
+  for (int i = 0; i < n; i++) {
+    fprintf(fp,TAGINT_FORMAT " %g %g %g",
+            (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);
+
+    m = 4;
+    for (k = 0; k < nstyles; k++)
+      m += styles[k]->write_vel_hybrid(fp,&buf[i][m]);
+
+    fprintf(fp,"\n");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   assign an index to named atom property and return index
+   returned value encodes which sub-style and index returned by sub-style
+   return -1 if name is unknown to any sub-styles
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::property_atom(char *name)
+{
+  for (int k = 0; k < nstyles; k++) {
+    int index = styles[k]->property_atom(name);
+    if (index >= 0) return index*nstyles + k;
+  }
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   pack per-atom data into buf for ComputePropertyAtom
+   index maps to data specific to this atom style
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::pack_property_atom(int multiindex, double *buf,
+                                       int nvalues, int groupbit)
+{
+  int k = multiindex % nstyles;
+  int index = multiindex/nstyles;
+  styles[k]->pack_property_atom(index,buf,nvalues,groupbit);
+}
+
+/* ----------------------------------------------------------------------
+   allstyles = list of all atom styles in this LAMMPS executable
+------------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::build_styles()
+{
+  nallstyles = 0;
+#define ATOM_CLASS
+#define AtomStyle(key,Class) nallstyles++;
+#include "style_atom.h"
+#undef AtomStyle
+#undef ATOM_CLASS
+
+  allstyles = new char*[nallstyles];
+
+  int n;
+  nallstyles = 0;
+#define ATOM_CLASS
+#define AtomStyle(key,Class)                \
+  n = strlen(#key) + 1;                     \
+  allstyles[nallstyles] = new char[n];      \
+  strcpy(allstyles[nallstyles],#key);       \
+  nallstyles++;
+#include "style_atom.h"
+#undef AtomStyle
+#undef ATOM_CLASS
+}
+
+/* ----------------------------------------------------------------------
+   allstyles = list of all known atom styles
+------------------------------------------------------------------------- */
+
+int AtomVecHybridKokkos::known_style(char *str)
+{
+  for (int i = 0; i < nallstyles; i++)
+    if (strcmp(str,allstyles[i]) == 0) return 1;
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecHybridKokkos::memory_usage()
+{
+  bigint bytes = 0;
+  for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage();
+  return bytes;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::sync(ExecutionSpace space, unsigned int h_mask)
+{
+  for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync(space,h_mask);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int h_mask)
+{
+  for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync_overlapping_device(space,h_mask);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecHybridKokkos::modified(ExecutionSpace space, unsigned int h_mask)
+{
+  for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->modified(space,h_mask);
+}
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h
new file mode 100644
index 0000000000..fcf48f6c74
--- /dev/null
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h
@@ -0,0 +1,161 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(hybrid/kk,AtomVecHybridKokkos)
+
+#else
+
+#ifndef LMP_ATOM_VEC_HYBRID_KOKKOS_H
+#define LMP_ATOM_VEC_HYBRID_KOKKOS_H
+
+#include 
+#include "atom_vec_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecHybridKokkos : public AtomVecKokkos {
+ public:
+  int nstyles;
+  class AtomVec **styles;
+  char **keywords;
+
+  AtomVecHybridKokkos(class LAMMPS *);
+  ~AtomVecHybridKokkos();
+  void process_args(int, char **);
+  void init();
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void clear_bonus();
+  void force_clear(int, size_t);
+  int pack_comm(int, int *, double *, int, int *);
+  int pack_comm_vel(int, int *, double *, int, int *);
+  void unpack_comm(int, int, double *);
+  void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  int pack_border(int, int *, double *, int, int *);
+  int pack_border_vel(int, int *, double *, int, int *);
+  void unpack_border(int, int, double *);
+  void unpack_border_vel(int, int, double *);
+  int pack_exchange(int, double *);
+  int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  int data_atom_hybrid(int, char **) {return 0;}
+  void data_vel(int, char **);
+  void pack_data(double **);
+  void write_data(FILE *, int, double **);
+  void pack_vel(double **);
+  void write_vel(FILE *, int, double **);
+  int property_atom(char *);
+  void pack_property_atom(int, double *, int, int);
+  bigint memory_usage();
+
+  int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
+                       const int & iswap,
+                       const DAT::tdual_xfloat_2d &buf,
+                       const int &pbc_flag, const int pbc[]);
+  void unpack_comm_kokkos(const int &n, const int &nfirst,
+                          const DAT::tdual_xfloat_2d &buf);
+  int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
+                     const int & iswap, const int nfirst,
+                     const int &pbc_flag, const int pbc[]);
+  int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
+                         DAT::tdual_xfloat_2d buf,int iswap,
+                         int pbc_flag, int *pbc, ExecutionSpace space);
+  void unpack_border_kokkos(const int &n, const int &nfirst,
+                            const DAT::tdual_xfloat_2d &buf,
+                            ExecutionSpace space);
+  int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
+                           DAT::tdual_int_1d k_sendlist,
+                           DAT::tdual_int_1d k_copylist,
+                           ExecutionSpace space, int dim,
+                           X_FLOAT lo, X_FLOAT hi);
+  int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
+                             int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
+                             ExecutionSpace space);
+
+  void sync(ExecutionSpace space, unsigned int mask);
+  void modified(ExecutionSpace space, unsigned int mask);
+  void sync_overlapping_device(ExecutionSpace space, unsigned int mask);
+
+ private:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double **omega,**angmom;
+
+  DAT::t_tagint_1d d_tag;
+  DAT::t_int_1d d_type, d_mask;
+  HAT::t_tagint_1d h_tag;
+  HAT::t_int_1d h_type, h_mask;
+
+  DAT::t_imageint_1d d_image;
+  HAT::t_imageint_1d h_image;
+
+  DAT::t_x_array d_x;
+  DAT::t_v_array d_v;
+  DAT::t_f_array d_f;
+  HAT::t_x_array h_x;
+  HAT::t_v_array h_v;
+  HAT::t_f_array h_f;
+
+  DAT::t_v_array d_omega, d_angmom;
+  HAT::t_v_array h_omega, h_angmom;
+
+  DAT::tdual_int_1d k_count;
+
+  int nallstyles;
+  char **allstyles;
+
+  void build_styles();
+  int known_style(char *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Atom style hybrid cannot have hybrid as an argument
+
+Self-explanatory.
+
+E: Atom style hybrid cannot use same atom style twice
+
+Self-explanatory.
+
+E: Cannot mix molecular and molecule template atom styles
+
+Self-explanatory.
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+*/
diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 5542991395..03fb2a4ead 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -12,6 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "atom_vec_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm_kokkos.h"
+#include "domain.h"
+#include "atom_masks.h"
 
 using namespace LAMMPS_NS;
 
@@ -24,3 +28,585 @@ AtomVecKokkos::AtomVecKokkos(LAMMPS *lmp) : AtomVec(lmp)
   buffer_size = 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecKokkos_PackComm {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_x_array_randomread _x;
+  typename ArrayTypes::t_xfloat_2d_um _buf;
+  typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
+  X_FLOAT _pbc[6];
+
+  AtomVecKokkos_PackComm(
+      const typename DAT::tdual_x_array &x,
+      const typename DAT::tdual_xfloat_2d &buf,
+      const typename DAT::tdual_int_2d &list,
+      const int & iswap,
+      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
+      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
+      _x(x.view()),_list(list.view()),_iswap(iswap),
+      _xprd(xprd),_yprd(yprd),_zprd(zprd),
+      _xy(xy),_xz(xz),_yz(yz) {
+        const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3;
+        const size_t elements = 3;
+        buffer_view(_buf,buf,maxsend,elements);
+        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
+        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+        const int j = _list(_iswap,i);
+      if (PBC_FLAG == 0) {
+          _buf(i,0) = _x(j,0);
+          _buf(i,1) = _x(j,1);
+          _buf(i,2) = _x(j,2);
+      } else {
+        if (TRICLINIC == 0) {
+          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
+          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
+          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
+        } else {
+          _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
+          _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
+          _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
+        }
+      }
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_comm_kokkos(const int &n,
+                                          const DAT::tdual_int_2d &list,
+                                          const int & iswap,
+                                          const DAT::tdual_xfloat_2d &buf,
+                                          const int &pbc_flag,
+                                          const int* const pbc)
+{
+  // Check whether to always run forward communication on the host
+  // Choose correct forward PackComm kernel
+
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    }
+  } else {
+    sync(Device,X_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecKokkos_PackComm f(atomKK->k_x,buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+        Kokkos::parallel_for(n,f);
+      }
+    }
+  }
+
+	return n*size_forward;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecKokkos_PackCommSelf {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_x_array_randomread _x;
+  typename ArrayTypes::t_x_array _xw;
+  int _nfirst;
+  typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
+  X_FLOAT _pbc[6];
+
+  AtomVecKokkos_PackCommSelf(
+      const typename DAT::tdual_x_array &x,
+      const int &nfirst,
+      const typename DAT::tdual_int_2d &list,
+      const int & iswap,
+      const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
+      const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
+      _x(x.view()),_xw(x.view()),_nfirst(nfirst),_list(list.view()),_iswap(iswap),
+      _xprd(xprd),_yprd(yprd),_zprd(zprd),
+      _xy(xy),_xz(xz),_yz(yz) {
+        _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
+        _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+        const int j = _list(_iswap,i);
+      if (PBC_FLAG == 0) {
+          _xw(i+_nfirst,0) = _x(j,0);
+          _xw(i+_nfirst,1) = _x(j,1);
+          _xw(i+_nfirst,2) = _x(j,2);
+      } else {
+        if (TRICLINIC == 0) {
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
+        } else {
+          _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
+          _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
+          _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
+        }
+      }
+
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
+                                        const int nfirst, const int &pbc_flag, const int* const pbc) {
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK);
+    modified(Host,X_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    }
+  } else {
+    sync(Device,X_MASK);
+    modified(Device,X_MASK);
+    if(pbc_flag) {
+      if(domain->triclinic) {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    } else {
+      if(domain->triclinic) {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      } else {
+      struct AtomVecKokkos_PackCommSelf f(atomKK->k_x,nfirst,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc);
+      Kokkos::parallel_for(n,f);
+      }
+    }
+  }
+	return n*3;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecKokkos_UnpackComm {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_x_array _x;
+  typename ArrayTypes::t_xfloat_2d_const _buf;
+  int _first;
+
+  AtomVecKokkos_UnpackComm(
+      const typename DAT::tdual_x_array &x,
+      const typename DAT::tdual_xfloat_2d &buf,
+      const int& first):_x(x.view()),_buf(buf.view()),
+                        _first(first) {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+      _x(i+_first,0) = _buf(i,0);
+      _x(i+_first,1) = _buf(i,1);
+      _x(i+_first,2) = _buf(i,2);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecKokkos::unpack_comm_kokkos(const int &n, const int &first,
+    const DAT::tdual_xfloat_2d &buf ) {
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK);
+    modified(Host,X_MASK);
+    struct AtomVecKokkos_UnpackComm f(atomKK->k_x,buf,first);
+    Kokkos::parallel_for(n,f);
+  } else {
+    sync(Device,X_MASK);
+    modified(Device,X_MASK);
+    struct AtomVecKokkos_UnpackComm f(atomKK->k_x,buf,first);
+    Kokkos::parallel_for(n,f);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0) + dx;
+      buf[m++] = h_x(j,1) + dy;
+      buf[m++] = h_x(j,2) + dz;
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = h_x(j,0);
+      buf[m++] = h_x(j,1);
+      buf[m++] = h_x(j,2);
+      buf[m++] = h_v(j,0);
+      buf[m++] = h_v(j,1);
+      buf[m++] = h_v(j,2);
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        buf[m++] = h_v(j,0);
+        buf[m++] = h_v(j,1);
+        buf[m++] = h_v(j,2);
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = h_x(j,0) + dx;
+        buf[m++] = h_x(j,1) + dy;
+        buf[m++] = h_x(j,2) + dz;
+        if (atom->mask[i] & deform_groupbit) {
+          buf[m++] = h_v(j,0) + dvx;
+          buf[m++] = h_v(j,1) + dvy;
+          buf[m++] = h_v(j,2) + dvz;
+        } else {
+          buf[m++] = h_v(j,0);
+          buf[m++] = h_v(j,1);
+          buf[m++] = h_v(j,2);
+        }
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecKokkos::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecKokkos::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    h_x(i,0) = buf[m++];
+    h_x(i,1) = buf[m++];
+    h_x(i,2) = buf[m++];
+    h_v(i,0) = buf[m++];
+    h_v(i,1) = buf[m++];
+    h_v(i,2) = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecKokkos_PackReverse {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_f_array_randomread _f;
+  typename ArrayTypes::t_ffloat_2d _buf;
+  int _first;
+
+  AtomVecKokkos_PackReverse(
+      const typename DAT::tdual_f_array &f,
+      const typename DAT::tdual_ffloat_2d &buf,
+      const int& first):_f(f.view()),_buf(buf.view()),
+                        _first(first) {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+    _buf(i,0) = _f(i+_first,0);
+    _buf(i,1) = _f(i+_first,1);
+    _buf(i,2) = _f(i+_first,2);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_reverse_kokkos(const int &n, const int &first,
+    const DAT::tdual_ffloat_2d &buf ) {
+  if(commKK->reverse_comm_on_host) {
+    sync(Host,F_MASK);
+    struct AtomVecKokkos_PackReverse f(atomKK->k_f,buf,first);
+    Kokkos::parallel_for(n,f);
+  } else {
+    sync(Device,F_MASK);
+    struct AtomVecKokkos_PackReverse f(atomKK->k_f,buf,first);
+    Kokkos::parallel_for(n,f);
+  }
+
+  return n*size_reverse;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecKokkos_UnPackReverseSelf {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_f_array_randomread _f;
+  typename ArrayTypes::t_f_array _fw;
+  int _nfirst;
+  typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+
+  AtomVecKokkos_UnPackReverseSelf(
+      const typename DAT::tdual_f_array &f,
+      const int &nfirst,
+      const typename DAT::tdual_int_2d &list,
+      const int & iswap):
+      _f(f.view()),_fw(f.view()),_nfirst(nfirst),_list(list.view()),_iswap(iswap) {
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+    const int j = _list(_iswap,i);
+    _fw(j,0) += _f(i+_nfirst,0);
+    _fw(j,1) += _f(i+_nfirst,1);
+    _fw(j,2) += _f(i+_nfirst,2);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::unpack_reverse_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
+                                        const int nfirst) {
+  if(commKK->reverse_comm_on_host) {
+    sync(Host,F_MASK);
+    struct AtomVecKokkos_UnPackReverseSelf f(atomKK->k_f,nfirst,list,iswap);
+    Kokkos::parallel_for(n,f);
+    modified(Host,F_MASK);
+  } else {
+    sync(Device,F_MASK);
+    struct AtomVecKokkos_UnPackReverseSelf f(atomKK->k_f,nfirst,list,iswap);
+    Kokkos::parallel_for(n,f);
+    modified(Device,F_MASK);
+  }
+  return n*3;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct AtomVecKokkos_UnPackReverse {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes::t_f_array _f;
+  typename ArrayTypes::t_ffloat_2d_const _buf;
+  typename ArrayTypes::t_int_2d_const _list;
+  const int _iswap;
+
+  AtomVecKokkos_UnPackReverse(
+      const typename DAT::tdual_f_array &f,
+      const typename DAT::tdual_ffloat_2d &buf,
+      const typename DAT::tdual_int_2d &list,
+      const int & iswap):
+      _f(f.view()),_list(list.view()),_iswap(iswap) {
+        const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3;
+        const size_t elements = 3;
+        buffer_view(_buf,buf,maxsend,elements);
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+    const int j = _list(_iswap,i);
+    _f(j,0) += _buf(i,0);
+    _f(j,1) += _buf(i,1);
+    _f(j,2) += _buf(i,2);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecKokkos::unpack_reverse_kokkos(const int &n,
+                                          const DAT::tdual_int_2d &list,
+                                          const int & iswap,
+                                          const DAT::tdual_ffloat_2d &buf)
+{
+  // Check whether to always run reverse communication on the host
+  // Choose correct reverse UnPackReverse kernel
+
+  if(commKK->reverse_comm_on_host) {
+    struct AtomVecKokkos_UnPackReverse f(atomKK->k_f,buf,list,iswap);
+    Kokkos::parallel_for(n,f);
+    modified(Host,F_MASK);
+  } else {
+    struct AtomVecKokkos_UnPackReverse f(atomKK->k_f,buf,list,iswap);
+    Kokkos::parallel_for(n,f);
+    modified(Device,F_MASK);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_reverse(int n, int first, double *buf)
+{
+  if(n > 0)
+    sync(Host,F_MASK);
+
+  int m = 0;
+  const int last = first + n;
+  for (int i = first; i < last; i++) {
+    buf[m++] = h_f(i,0);
+    buf[m++] = h_f(i,1);
+    buf[m++] = h_f(i,2);
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecKokkos::unpack_reverse(int n, int *list, double *buf)
+{
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
+    h_f(j,0) += buf[m++];
+    h_f(j,1) += buf[m++];
+    h_f(j,2) += buf[m++];
+  }
+
+  if(n > 0)
+    modified(Host,F_MASK);
+}
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index 7f593f235f..20a07ec443 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -35,29 +35,48 @@ class AtomVecKokkos : public AtomVec {
  public:
   AtomVecKokkos(class LAMMPS *);
   virtual ~AtomVecKokkos() {}
+  virtual int pack_comm(int, int *, double *, int, int *);
+  virtual int pack_comm_vel(int, int *, double *, int, int *);
+  virtual void unpack_comm(int, int, double *);
+  virtual void unpack_comm_vel(int, int, double *);
+  virtual int pack_reverse(int, int, double *);
+  virtual void unpack_reverse(int, int *, double *);
 
   virtual void sync(ExecutionSpace space, unsigned int mask) = 0;
   virtual void modified(ExecutionSpace space, unsigned int mask) = 0;
-  virtual void sync_overlapping_device(ExecutionSpace space, unsigned int mask) {};
+  virtual void sync_overlapping_device(ExecutionSpace space, unsigned int mask) = 0;
 
   virtual int
     pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
                    const int & iswap, const int nfirst,
-                   const int &pbc_flag, const int pbc[]) = 0;
-  //{return 0;}
+                   const int &pbc_flag, const int pbc[]);
+
   virtual int
     pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &list,
                      const int & iswap, const DAT::tdual_xfloat_2d &buf,
-                     const int &pbc_flag, const int pbc[]) = 0;
-  //{return 0;}
+                     const int &pbc_flag, const int pbc[]);
+
   virtual void
     unpack_comm_kokkos(const int &n, const int &nfirst,
-                       const DAT::tdual_xfloat_2d &buf) = 0;
+                       const DAT::tdual_xfloat_2d &buf);
+
+  virtual int
+    unpack_reverse_self(const int &n, const DAT::tdual_int_2d &list,
+                      const int & iswap, const int nfirst);
+
+  virtual int
+    pack_reverse_kokkos(const int &n, const int &nfirst,
+                        const DAT::tdual_ffloat_2d &buf);
+
+  virtual void
+    unpack_reverse_kokkos(const int &n, const DAT::tdual_int_2d &list,
+                          const int & iswap, const DAT::tdual_ffloat_2d &buf);
+
   virtual int
     pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                        DAT::tdual_xfloat_2d buf,int iswap,
                        int pbc_flag, int *pbc, ExecutionSpace space) = 0;
-  //{return 0;};
+
   virtual void
     unpack_border_kokkos(const int &n, const int &nfirst,
                          const DAT::tdual_xfloat_2d &buf,
@@ -68,15 +87,19 @@ class AtomVecKokkos : public AtomVec {
                          DAT::tdual_int_1d k_sendlist,
                          DAT::tdual_int_1d k_copylist,
                          ExecutionSpace space, int dim, X_FLOAT lo, X_FLOAT hi) = 0;
-  //{return 0;};
+
   virtual int
     unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
                            int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
                            ExecutionSpace space) = 0;
-  //{return 0;};
+
 
  protected:
 
+  HAT::t_x_array h_x;
+  HAT::t_v_array h_v;
+  HAT::t_f_array h_f;
+
   class CommKokkos *commKK;
   size_t buffer_size;
   void* buffer;
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 5c16ac1513..6f232a319b 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -19,7 +19,7 @@
 #include "modify.h"
 #include "fix.h"
 #include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -67,57 +67,57 @@ void AtomVecMolecularKokkos::grow(int n)
   sync(Device,ALL_MASK);
   modified(Device,ALL_MASK);
 
-  memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
-  memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
-  memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
-  memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+  memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+  memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+  memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+  memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
 
-  memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
-  memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
-  memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+  memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+  memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+  memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
 
-  memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
-  memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
-  memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
+  memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+  memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+  memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
 		      "atom:special");
-  memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
-  memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+  memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
 		      "atom:bond_type");
-  memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
 		      "atom:bond_atom");
 
-  memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
-  memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
+  memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
 		      "atom:angle_type");
-  memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
 		      "atom:angle_atom1");
-  memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
 		      "atom:angle_atom2");
-  memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
+  memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
 		      "atom:angle_atom3");
 
-  memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
-  memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
+  memoryKK->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
+  memoryKK->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_type");
-  memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom1");
-  memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom2");
-  memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom3");
-  memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
+  memoryKK->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
                       atomKK->dihedral_per_atom,"atom:dihedral_atom4");
 
-  memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
-  memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
+  memoryKK->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
+  memoryKK->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
                       atomKK->improper_per_atom,"atom:improper_type");
-  memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom1");
-  memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom2");
-  memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom3");
-  memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
+  memoryKK->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
                       atomKK->improper_per_atom,"atom:improper_atom4");
 
   grow_reset();
@@ -387,7 +387,6 @@ int AtomVecMolecularKokkos::pack_comm_kokkos(const int &n,
         Kokkos::parallel_for(n,f);
       }
     }
-    LMPHostType::fence();
   } else {
     sync(Device,X_MASK);
     if(pbc_flag) {
@@ -415,7 +414,6 @@ int AtomVecMolecularKokkos::pack_comm_kokkos(const int &n,
         Kokkos::parallel_for(n,f);
       }
     }
-    LMPDeviceType::fence();
   }
 
 	return n*size_forward;
@@ -506,7 +504,6 @@ int AtomVecMolecularKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d
       Kokkos::parallel_for(n,f);
       }
     }
-    LMPHostType::fence();
   } else {
     sync(Device,X_MASK);
     modified(Device,X_MASK);
@@ -535,7 +532,6 @@ int AtomVecMolecularKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d
       Kokkos::parallel_for(n,f);
       }
     }
-    LMPDeviceType::fence();
   }
 	return n*3;
 }
@@ -573,13 +569,11 @@ void AtomVecMolecularKokkos::unpack_comm_kokkos(const int &n, const int &first,
     modified(Host,X_MASK);
     struct AtomVecMolecularKokkos_UnpackComm f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   } else {
     sync(Device,X_MASK);
     modified(Device,X_MASK);
     struct AtomVecMolecularKokkos_UnpackComm f(atomKK->k_x,buf,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -825,13 +819,11 @@ int AtomVecMolecularKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendli
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecMolecularKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
 
   } else {
@@ -841,13 +833,11 @@ int AtomVecMolecularKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendli
         buf.view(), k_sendlist.view(),
         iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPHostType::fence();
     } else {
       AtomVecMolecularKokkos_PackBorder f(
         buf.view(), k_sendlist.view(),
         iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
       Kokkos::parallel_for(n,f);
-      LMPDeviceType::fence();
     }
   }
   return n*size_border;
@@ -1049,12 +1039,10 @@ void AtomVecMolecularKokkos::unpack_border_kokkos(const int &n, const int &first
     struct AtomVecMolecularKokkos_UnpackBorder
       f(buf.view(),h_x,h_tag,h_type,h_mask,h_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPHostType::fence();
   } else {
     struct AtomVecMolecularKokkos_UnpackBorder
       f(buf.view(),d_x,d_tag,d_type,d_mask,d_molecule,first);
     Kokkos::parallel_for(n,f);
-    LMPDeviceType::fence();
   }
 }
 
@@ -1389,13 +1377,11 @@ int AtomVecMolecularKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfl
     AtomVecMolecularKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPHostType::fence();
     return nsend*elements;
   } else {
     AtomVecMolecularKokkos_PackExchangeFunctor
       f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
     Kokkos::parallel_for(nsend,f);
-    LMPDeviceType::fence();
     return nsend*elements;
   }
 }
@@ -1608,7 +1594,6 @@ int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,i
     AtomVecMolecularKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPHostType::fence();
     return k_count.h_view(0);
   } else {
     k_count.h_view(0) = nlocal;
@@ -1617,7 +1602,6 @@ int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,i
     AtomVecMolecularKokkos_UnpackExchangeFunctor
       f(atomKK,k_buf,k_count,dim,lo,hi);
     Kokkos::parallel_for(nrecv/elements,f);
-    LMPDeviceType::fence();
     k_count.modify();
     k_count.sync();
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index 4ec26621cc..06444510e0 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef ATOM_CLASS
 
 AtomStyle(molecular/kk,AtomVecMolecularKokkos)
+AtomStyle(molecular/kk/device,AtomVecMolecularKokkos)
+AtomStyle(molecular/kk/host,AtomVecMolecularKokkos)
 
 #else
 
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index b3c11c9a06..df2f2c1e9b 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -23,7 +23,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -47,8 +47,8 @@ template
 BondClass2Kokkos::~BondClass2Kokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -67,15 +67,15 @@ void BondClass2Kokkos::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     //if(k_eatom.dimension_0()destroy_kokkos(k_eatom,eatom);
-      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view();
     //}
   }
   if (vflag_atom) {
     //if(k_vatom.dimension_0()destroy_kokkos(k_vatom,vatom);
-      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
       d_vatom = k_vatom.template view();
     //}
   }
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index 025838340b..20c2054208 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -23,7 +23,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -56,8 +56,8 @@ template
 BondFENEKokkos::~BondFENEKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -75,13 +75,13 @@ void BondFENEKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -253,10 +253,10 @@ void BondFENEKokkos::allocate()
   k_epsilon = DAT::tdual_ffloat_1d("BondFene::epsilon",n+1);
   k_sigma = DAT::tdual_ffloat_1d("BondFene::sigma",n+1);
 
-  d_k = k_k.d_view;
-  d_r0 = k_r0.d_view;
-  d_epsilon = k_epsilon.d_view;
-  d_sigma = k_sigma.d_view;
+  d_k = k_k.template view();
+  d_r0 = k_r0.template view();
+  d_epsilon = k_epsilon.template view();
+  d_sigma = k_sigma.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h
index c630abcafc..094685d0cf 100644
--- a/src/KOKKOS/bond_fene_kokkos.h
+++ b/src/KOKKOS/bond_fene_kokkos.h
@@ -85,10 +85,10 @@ class BondFENEKokkos : public BondFENE {
   DAT::tdual_ffloat_1d k_epsilon;
   DAT::tdual_ffloat_1d k_sigma;
 
-  DAT::t_ffloat_1d d_k;
-  DAT::t_ffloat_1d d_r0;
-  DAT::t_ffloat_1d d_epsilon;
-  DAT::t_ffloat_1d d_sigma;
+  typename AT::t_ffloat_1d d_k;
+  typename AT::t_ffloat_1d d_r0;
+  typename AT::t_ffloat_1d d_epsilon;
+  typename AT::t_ffloat_1d d_sigma;
 
   virtual void allocate();
 };
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index da45c70d6c..c4e0c3a817 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -23,7 +23,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -48,8 +48,8 @@ template
 BondHarmonicKokkos::~BondHarmonicKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -68,15 +68,15 @@ void BondHarmonicKokkos::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     //if(k_eatom.dimension_0()destroy_kokkos(k_eatom,eatom);
-      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view();
     //}
   }
   if (vflag_atom) {
     //if(k_vatom.dimension_0()destroy_kokkos(k_vatom,vatom);
-      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
       d_vatom = k_vatom.template view();
     //}
   }
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index f38a6c21c9..de35431eb9 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -20,7 +20,7 @@
 #include "domain.h"
 #include "atom_masks.h"
 #include "error.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "force.h"
 #include "pair.h"
 #include "fix.h"
@@ -28,6 +28,7 @@
 #include "dump.h"
 #include "output.h"
 #include "modify.h"
+#include "kokkos_base.h"
 
 using namespace LAMMPS_NS;
 
@@ -46,7 +47,8 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   if (sendlist) for (int i = 0; i < maxswap; i++) memory->destroy(sendlist[i]);
   memory->sfree(sendlist);
   sendlist = NULL;
-  k_sendlist = ArrayTypes::tdual_int_2d();
+  k_sendlist = DAT::tdual_int_2d();
+  k_total_send = DAT::tdual_int_scalar("comm::k_total_send");
 
   // error check for disallow of OpenMP threads?
 
@@ -57,12 +59,12 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   memory->destroy(buf_recv);
   buf_recv = NULL;
 
-  k_exchange_sendlist = ArrayTypes::
+  k_exchange_sendlist = DAT::
     tdual_int_1d("comm:k_exchange_sendlist",100);
-  k_exchange_copylist = ArrayTypes::
+  k_exchange_copylist = DAT::
     tdual_int_1d("comm:k_exchange_copylist",100);
-  k_count = ArrayTypes::tdual_int_1d("comm:k_count",1);
-  k_sendflag = ArrayTypes::tdual_int_1d("comm:k_sendflag",100);
+  k_count = DAT::tdual_int_scalar("comm:k_count");
+  k_sendflag = DAT::tdual_int_1d("comm:k_sendflag",100);
 
   memory->destroy(maxsendlist);
   maxsendlist = NULL;
@@ -70,7 +72,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   for (int i = 0; i < maxswap; i++) {
     maxsendlist[i] = BUFMIN;
   }
-  memory->create_kokkos(k_sendlist,sendlist,maxswap,BUFMIN,"comm:sendlist");
+  memoryKK->create_kokkos(k_sendlist,sendlist,maxswap,BUFMIN,"comm:sendlist");
 
   max_buf_pair = 0;
   k_buf_send_pair = DAT::tdual_xfloat_1d("comm:k_buf_send_pair",1);
@@ -81,11 +83,11 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
 
 CommKokkos::~CommKokkos()
 {
-  memory->destroy_kokkos(k_sendlist,sendlist);
+  memoryKK->destroy_kokkos(k_sendlist,sendlist);
   sendlist = NULL;
-  memory->destroy_kokkos(k_buf_send,buf_send);
+  memoryKK->destroy_kokkos(k_buf_send,buf_send);
   buf_send = NULL;
-  memory->destroy_kokkos(k_buf_recv,buf_recv);
+  memoryKK->destroy_kokkos(k_buf_recv,buf_recv);
   buf_recv = NULL;
 }
 
@@ -102,8 +104,10 @@ void CommKokkos::init()
   atomKK = (AtomKokkos *) atom;
   exchange_comm_classic = lmp->kokkos->exchange_comm_classic;
   forward_comm_classic = lmp->kokkos->forward_comm_classic;
+  reverse_comm_classic = lmp->kokkos->reverse_comm_classic;
   exchange_comm_on_host = lmp->kokkos->exchange_comm_on_host;
   forward_comm_on_host = lmp->kokkos->forward_comm_on_host;
+  reverse_comm_on_host = lmp->kokkos->reverse_comm_on_host;
 
   CommBrick::init();
 
@@ -132,8 +136,11 @@ void CommKokkos::init()
   if (force->newton == 0) check_reverse = 0;
   if (force->pair) check_reverse += force->pair->comm_reverse_off;
 
-  if(check_reverse || check_forward)
+  if (ghost_velocity)
     forward_comm_classic = true;
+
+  if (!comm_f_only) // not all Kokkos atom_vec styles have reverse pack/unpack routines yet
+    reverse_comm_classic = true;
 }
 
 /* ----------------------------------------------------------------------
@@ -173,7 +180,6 @@ void CommKokkos::forward_comm_device(int dummy)
   int n;
   MPI_Request request;
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
-  double **x = atom->x;
   double *buf;
 
   // exchange data with another proc
@@ -181,32 +187,30 @@ void CommKokkos::forward_comm_device(int dummy)
   // if comm_x_only set, exchange or copy directly to x, don't unpack
 
   k_sendlist.sync();
+  atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK);
 
   for (int iswap = 0; iswap < nswap; iswap++) {
-
     if (sendproc[iswap] != me) {
       if (comm_x_only) {
-        atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK);
-        if (size_forward_recv[iswap]) buf = x[firstrecv[iswap]];
-        else buf = NULL;
-
         if (size_forward_recv[iswap]) {
             buf = atomKK->k_x.view().ptr_on_device() +
               firstrecv[iswap]*atomKK->k_x.view().dimension_1();
             MPI_Irecv(buf,size_forward_recv[iswap],MPI_DOUBLE,
-                    recvproc[iswap],0,world,&request);
+                      recvproc[iswap],0,world,&request);
         }
         n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,
                                    iswap,k_buf_send,pbc_flag[iswap],pbc[iswap]);
-
+        DeviceType::fence();
         if (n) {
           MPI_Send(k_buf_send.view().ptr_on_device(),
                    n,MPI_DOUBLE,sendproc[iswap],0,world);
         }
 
-        if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
-        atomKK->modified(ExecutionSpaceFromDevice::
-                         space,X_MASK);
+        if (size_forward_recv[iswap]) {
+          MPI_Wait(&request,MPI_STATUS_IGNORE);
+          atomKK->modified(ExecutionSpaceFromDevice::
+                           space,X_MASK);
+        }
       } else if (ghost_velocity) {
         error->all(FLERR,"Ghost velocity forward comm not yet "
                    "implemented with Kokkos");
@@ -226,11 +230,13 @@ void CommKokkos::forward_comm_device(int dummy)
                     recvproc[iswap],0,world,&request);
         n = avec->pack_comm_kokkos(sendnum[iswap],k_sendlist,iswap,
                                    k_buf_send,pbc_flag[iswap],pbc[iswap]);
+        DeviceType::fence();
         if (n)
           MPI_Send(k_buf_send.view().ptr_on_device(),n,
                    MPI_DOUBLE,sendproc[iswap],0,world);
         if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
         avec->unpack_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv);
+        DeviceType::fence();
       }
 
     } else {
@@ -248,21 +254,95 @@ void CommKokkos::forward_comm_device(int dummy)
     }
   }
 }
+
+/* ----------------------------------------------------------------------
+   reverse communication of forces on atoms every timestep
+   other per-atom attributes may also be sent via pack/unpack routines
+------------------------------------------------------------------------- */
+
 void CommKokkos::reverse_comm()
 {
+  if (!reverse_comm_classic) {
+    if (reverse_comm_on_host) reverse_comm_device();
+    else reverse_comm_device();
+    return;
+  }
+
   k_sendlist.sync();
+
   if (comm_f_only)
     atomKK->sync(Host,F_MASK);
   else
     atomKK->sync(Host,ALL_MASK);
+
   CommBrick::reverse_comm();
+
   if (comm_f_only)
     atomKK->modified(Host,F_MASK);
   else
     atomKK->modified(Host,ALL_MASK);
-  atomKK->sync(Device,ALL_MASK);
+
+  //atomKK->sync(Device,ALL_MASK); // is this needed?
 }
 
+template
+void CommKokkos::reverse_comm_device()
+{
+  int n;
+  MPI_Request request;
+  AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
+  double *buf;
+  
+  // exchange data with another proc
+  // if other proc is self, just copy
+  // if comm_f_only set, exchange or copy directly from f, don't pack
+
+  k_sendlist.sync();
+  atomKK->sync(ExecutionSpaceFromDevice::space,F_MASK);
+
+  for (int iswap = nswap-1; iswap >= 0; iswap--) {
+    if (sendproc[iswap] != me) {
+      if (comm_f_only) {
+        if (size_reverse_recv[iswap])
+            MPI_Irecv(k_buf_recv.view().ptr_on_device(),size_reverse_recv[iswap],MPI_DOUBLE,
+                    sendproc[iswap],0,world,&request);
+        if (size_reverse_send[iswap]) {
+          buf = atomKK->k_f.view().ptr_on_device() +
+            firstrecv[iswap]*atomKK->k_f.view().dimension_1();
+  
+          MPI_Send(buf,size_reverse_send[iswap],MPI_DOUBLE,
+                   recvproc[iswap],0,world);
+        }
+        if (size_reverse_recv[iswap]) {
+          MPI_Wait(&request,MPI_STATUS_IGNORE);
+          atomKK->modified(ExecutionSpaceFromDevice::
+                           space,F_MASK);
+        }
+      } else {
+        if (size_reverse_recv[iswap])
+          MPI_Irecv(k_buf_recv.view().ptr_on_device(),
+                    size_reverse_recv[iswap],MPI_DOUBLE,
+                    sendproc[iswap],0,world,&request);
+        n = avec->pack_reverse_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send);
+        DeviceType::fence();
+        if (n)
+          MPI_Send(k_buf_send.view().ptr_on_device(),n,
+                   MPI_DOUBLE,recvproc[iswap],0,world);
+        if (size_reverse_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
+      }
+      avec->unpack_reverse_kokkos(sendnum[iswap],k_sendlist,iswap,
+                                k_buf_recv);
+      DeviceType::fence();
+    } else {
+      if (sendnum[iswap])
+        n = avec->unpack_reverse_self(sendnum[iswap],k_sendlist,iswap,
+                                 firstrecv[iswap]);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void CommKokkos::forward_comm_fix(Fix *fix, int size)
 {
   k_sendlist.sync();
@@ -305,6 +385,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
   MPI_Request request;
 
   int nsize = pair->comm_forward;
+  KokkosBase* pairKKBase = dynamic_cast(pair);
 
   for (iswap = 0; iswap < nswap; iswap++) {
     int n = MAX(max_buf_pair,nsize*sendnum[iswap]);
@@ -317,8 +398,9 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
 
     // pack buffer
 
-    n = pair->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
+    n = pairKKBase->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
                                        iswap,k_buf_send_pair,pbc_flag[iswap],pbc[iswap]);
+    DeviceType::fence();
 
     // exchange with another proc
     // if self, set recv buffer to send buffer
@@ -334,7 +416,8 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
 
     // unpack buffer
 
-    pair->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
+    pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
+    DeviceType::fence();
   }
 }
 
@@ -379,8 +462,8 @@ void CommKokkos::exchange()
     if(!exchange_comm_classic) {
       static int print = 1;
       if(print && comm->me==0) {
-        error->warning(FLERR,"Fixes cannot send data in Kokkos communication, "
-		       "switching to classic communication");
+        error->warning(FLERR,"Fixes cannot yet send data in Kokkos communication, "
+                      "switching to classic communication");
       }
       print = 0;
       exchange_comm_classic = true;
@@ -408,7 +491,7 @@ struct BuildExchangeListFunctor {
   typename AT::t_x_array _x;
 
   int _nlocal,_dim;
-  typename AT::t_int_1d _nsend;
+  typename AT::t_int_scalar _nsend;
   typename AT::t_int_1d _sendlist;
   typename AT::t_int_1d _sendflag;
 
@@ -416,7 +499,7 @@ struct BuildExchangeListFunctor {
   BuildExchangeListFunctor(
       const typename AT::tdual_x_array x,
       const typename AT::tdual_int_1d sendlist,
-      typename AT::tdual_int_1d nsend,
+      typename AT::tdual_int_scalar nsend,
       typename AT::tdual_int_1d sendflag,int nlocal, int dim,
                 X_FLOAT lo, X_FLOAT hi):
                 _x(x.template view()),
@@ -430,7 +513,7 @@ struct BuildExchangeListFunctor {
   KOKKOS_INLINE_FUNCTION
   void operator() (int i) const {
     if (_x(i,_dim) < _lo || _x(i,_dim) >= _hi) {
-      const int mysend=Kokkos::atomic_fetch_add(&_nsend(0),1);
+      const int mysend=Kokkos::atomic_fetch_add(&_nsend(),1);
       if(mysend<_sendlist.dimension_0()) {
         _sendlist(mysend) = i;
         _sendflag(i) = 1;
@@ -488,9 +571,10 @@ void CommKokkos::exchange_device()
 
     if (true) {
       if (k_sendflag.h_view.dimension_0()=k_exchange_sendlist.h_view.dimension_0()) {
-        k_count.h_view(0) = 0;
+      k_sendflag.sync();
+      k_count.h_view() = k_exchange_sendlist.h_view.dimension_0();
+      while (k_count.h_view()>=k_exchange_sendlist.h_view.dimension_0()) {
+        k_count.h_view() = 0;
         k_count.modify();
         k_count.sync();
 
@@ -498,16 +582,15 @@ void CommKokkos::exchange_device()
           f(atomKK->k_x,k_exchange_sendlist,k_count,k_sendflag,
             nlocal,dim,lo,hi);
         Kokkos::parallel_for(nlocal,f);
-        DeviceType::fence();
         k_exchange_sendlist.modify();
         k_sendflag.modify();
         k_count.modify();
 
         k_count.sync();
-        if (k_count.h_view(0)>=k_exchange_sendlist.h_view.dimension_0()) {
-          k_exchange_sendlist.resize(k_count.h_view(0)*1.1);
-          k_exchange_copylist.resize(k_count.h_view(0)*1.1);
-          k_count.h_view(0)=k_exchange_sendlist.h_view.dimension_0();
+        if (k_count.h_view()>=k_exchange_sendlist.h_view.dimension_0()) {
+          k_exchange_sendlist.resize(k_count.h_view()*1.1);
+          k_exchange_copylist.resize(k_count.h_view()*1.1);
+          k_count.h_view()=k_exchange_sendlist.h_view.dimension_0();
         }
       }
       k_exchange_copylist.sync();
@@ -515,22 +598,22 @@ void CommKokkos::exchange_device()
       k_sendflag.sync();
 
       int sendpos = nlocal-1;
-      nlocal -= k_count.h_view(0);
-      for(int i = 0; i < k_count.h_view(0); i++) {
+      nlocal -= k_count.h_view();
+      for(int i = 0; i < k_count.h_view(); i++) {
         if (k_exchange_sendlist.h_view(i)();
       k_exchange_copylist.sync();
-      nsend = k_count.h_view(0);
+      nsend = k_count.h_view();
       if (nsend > maxsend) grow_send_kokkos(nsend,1);
       nsend =
-        avec->pack_exchange_kokkos(k_count.h_view(0),k_buf_send,
+        avec->pack_exchange_kokkos(k_count.h_view(),k_buf_send,
                                    k_exchange_sendlist,k_exchange_copylist,
                                    ExecutionSpaceFromDevice::
                                    space,dim,lo,hi);
@@ -623,6 +706,19 @@ void CommKokkos::exchange_device()
 
 void CommKokkos::borders()
 {
+  if (!exchange_comm_classic) {
+    static int print = 1;
+
+    if (style != SINGLE || bordergroup || ghost_velocity) {
+      if (print && comm->me==0) {
+        error->warning(FLERR,"Required border comm not yet implemented in Kokkos communication, "
+                      "switching to classic communication");
+      }
+      print = 0;
+      exchange_comm_classic = true;
+    }
+  }
+  
   if (!exchange_comm_classic) {
     if (exchange_comm_on_host) borders_device();
     else borders_device();
@@ -630,9 +726,7 @@ void CommKokkos::borders()
   }
 
   atomKK->sync(Host,ALL_MASK);
-  atomKK->modified(Host,ALL_MASK);
   k_sendlist.sync();
-  k_sendlist.modify();
   CommBrick::borders();
   k_sendlist.modify();
   atomKK->modified(Host,ALL_MASK);
@@ -649,11 +743,11 @@ struct BuildBorderListFunctor {
   int iswap,maxsendlist;
   int nfirst,nlast,dim;
   typename AT::t_int_2d sendlist;
-  typename AT::t_int_1d nsend;
+  typename AT::t_int_scalar nsend;
 
   BuildBorderListFunctor(typename AT::tdual_x_array _x,
                          typename AT::tdual_int_2d _sendlist,
-                         typename AT::tdual_int_1d _nsend,int _nfirst,
+                         typename AT::tdual_int_scalar _nsend,int _nfirst,
                          int _nlast, int _dim,
                          X_FLOAT _lo, X_FLOAT _hi, int _iswap,
                          int _maxsendlist):
@@ -674,7 +768,7 @@ struct BuildBorderListFunctor {
     for (int i=teamstart + dev.team_rank(); i= lo && x(i,dim) <= hi) mysend++;
     }
-    const int my_store_pos = dev.team_scan(mysend,&nsend(0));
+    const int my_store_pos = dev.team_scan(mysend,&nsend());
 
     if (my_store_pos+mysend < maxsendlist) {
     mysend = my_store_pos;
@@ -703,7 +797,7 @@ void CommKokkos::borders_device() {
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
 
   ExecutionSpace exec_space = ExecutionSpaceFromDevice::space;
-  k_sendlist.modify();
+  k_sendlist.sync();
   atomKK->sync(exec_space,ALL_MASK);
 
   // do swaps over all 3 dimensions
@@ -753,39 +847,38 @@ void CommKokkos::borders_device() {
       if (sendflag) {
         if (!bordergroup || ineed >= 2) {
           if (style == SINGLE) {
-            typename ArrayTypes::tdual_int_1d total_send("TS",1);
-            total_send.h_view(0) = 0;
-            if(exec_space == Device) {
-              total_send.template modify();
-              total_send.template sync();
-            }
+            k_total_send.h_view() = 0;
+            k_total_send.template modify();
+            k_total_send.template sync();
 
             BuildBorderListFunctor f(atomKK->k_x,k_sendlist,
-                total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]);
+                k_total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]);
             Kokkos::TeamPolicy config((nlast-nfirst+127)/128,128);
             Kokkos::parallel_for(config,f);
-            DeviceType::fence();
 
-            total_send.template modify();
-            total_send.template sync();
+            k_total_send.template modify();
+            k_total_send.template sync();
+
+            k_sendlist.modify();
+
+            if(k_total_send.h_view() >= maxsendlist[iswap]) {
+              grow_list(iswap,k_total_send.h_view());
+
+              k_total_send.h_view() = 0;
+              k_total_send.template modify();
+              k_total_send.template sync();
 
-            if(total_send.h_view(0) >= maxsendlist[iswap]) {
-              grow_list(iswap,total_send.h_view(0));
-              k_sendlist.modify();
-              total_send.h_view(0) = 0;
-              if(exec_space == Device) {
-                total_send.template modify();
-                total_send.template sync();
-              }
               BuildBorderListFunctor f(atomKK->k_x,k_sendlist,
-                  total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]);
+                  k_total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]);
               Kokkos::TeamPolicy config((nlast-nfirst+127)/128,128);
               Kokkos::parallel_for(config,f);
-              DeviceType::fence();
-              total_send.template modify();
-              total_send.template sync();
+
+              k_total_send.template modify();
+              k_total_send.template sync();
+
+              k_sendlist.modify();
             }
-            nsend = total_send.h_view(0);
+            nsend = k_total_send.h_view();
           } else {
             error->all(FLERR,"Required border comm not yet "
                        "implemented with Kokkos");
@@ -843,10 +936,12 @@ void CommKokkos::borders_device() {
         n = avec->pack_border_vel(nsend,sendlist[iswap],buf_send,
                                   pbc_flag[iswap],pbc[iswap]);
       }
-      else
+      else {
         n = avec->
           pack_border_kokkos(nsend,k_sendlist,k_buf_send,iswap,
                              pbc_flag[iswap],pbc[iswap],exec_space);
+        DeviceType::fence();
+      }
 
       // swap atoms with other proc
       // no MPI calls except SendRecv if nsend/nrecv = 0
@@ -877,12 +972,15 @@ void CommKokkos::borders_device() {
         avec->unpack_border_vel(nrecv,atom->nlocal+atom->nghost,buf);
       }
       else
-        if (sendproc[iswap] != me)
+        if (sendproc[iswap] != me) {
           avec->unpack_border_kokkos(nrecv,atom->nlocal+atom->nghost,
                                      k_buf_recv,exec_space);
-        else
+          DeviceType::fence();
+        } else {
           avec->unpack_border_kokkos(nrecv,atom->nlocal+atom->nghost,
                                      k_buf_send,exec_space);
+          DeviceType::fence();
+        }
 
       // set all pointers & counters
 
@@ -908,11 +1006,11 @@ void CommKokkos::borders_device() {
 
   // reset global->local map
 
-  if (exec_space == Host) k_sendlist.sync();
   atomKK->modified(exec_space,ALL_MASK);
-  DeviceType::fence();
-  atomKK->sync(Host,TAG_MASK);
-  if (map_style) atom->map_set();
+  if (map_style) {
+    atomKK->sync(Host,TAG_MASK);
+    atom->map_set();
+  }
 }
 /* ----------------------------------------------------------------------
    realloc the size of the send buffer as needed with BUFFACTOR and bufextra
@@ -954,7 +1052,7 @@ void CommKokkos::grow_send_kokkos(int n, int flag, ExecutionSpace space)
     buf_send = k_buf_send.view().ptr_on_device();
   }
   else {
-    k_buf_send = ArrayTypes::
+    k_buf_send = DAT::
       tdual_xfloat_2d("comm:k_buf_send",maxsend_border,atom->avec->size_border);
     buf_send = k_buf_send.view().ptr_on_device();
   }
@@ -968,7 +1066,7 @@ void CommKokkos::grow_recv_kokkos(int n, ExecutionSpace space)
 {
   maxrecv = static_cast (BUFFACTOR * n);
   int maxrecv_border = (maxrecv+BUFEXTRA+5)/atom->avec->size_border + 2;
-  k_buf_recv = ArrayTypes::
+  k_buf_recv = DAT::
     tdual_xfloat_2d("comm:k_buf_recv",maxrecv_border,atom->avec->size_border);
   buf_recv = k_buf_recv.view().ptr_on_device();
 }
@@ -981,7 +1079,12 @@ void CommKokkos::grow_list(int iswap, int n)
 {
   int size = static_cast (BUFFACTOR * n);
 
-  memory->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
+  if (exchange_comm_classic) { // force realloc on Host
+    k_sendlist.sync();
+    k_sendlist.modify();
+  }
+
+  memoryKK->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
 
   for(int i=0;i()(i,0);
@@ -1004,7 +1107,12 @@ void CommKokkos::grow_swap(int n)
   maxswap = n;
   int size = MAX(k_sendlist.d_view.dimension_1(),BUFMIN);
 
-  memory->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
+  if (exchange_comm_classic) { // force realloc on Host
+    k_sendlist.sync();
+    k_sendlist.modify();
+  }
+
+  memoryKK->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
 
   memory->grow(maxsendlist,n,"comm:maxsendlist");
   for (int i=0;i void forward_comm_device(int dummy);
+  template void reverse_comm_device();
   template void forward_comm_pair_device(Pair *pair);
   template void exchange_device();
   template void borders_device();
 
  protected:
   DAT::tdual_int_2d k_sendlist;
+  DAT::tdual_int_scalar k_total_send;
   DAT::tdual_xfloat_2d k_buf_send,k_buf_recv;
   DAT::tdual_int_1d k_exchange_sendlist,k_exchange_copylist,k_sendflag;
-  DAT::tdual_int_1d k_count;
+  DAT::tdual_int_scalar k_count;
   //double *buf_send;                 // send buffer for all comm
   //double *buf_recv;                 // recv buffer for all comm
 
@@ -82,9 +86,14 @@ E: Ghost velocity forward comm not yet implemented with Kokkos
 
 This is a current restriction.
 
-W: Fixes cannot send data in Kokkos communication, switching to classic communication
+W: Fixes cannot yet send data in Kokkos communication, switching to classic communication
 
-This is current restriction with Kokkos.
+This is a current restriction with Kokkos.
+
+W: Required border comm not yet implemented in Kokkos communication, switching to classic communication
+
+There are various limitations in the communication options supported
+by Kokkos.
 
 E: Required border comm not yet implemented with Kokkos
 
diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index adcc634aa1..33cd8eaa6e 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -25,7 +25,7 @@
 #include "compute.h"
 #include "output.h"
 #include "dump.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index a8a8aade60..71635ec76c 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -25,7 +25,7 @@
 #include "force.h"
 #include "pair.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -56,8 +56,8 @@ template
 DihedralCharmmKokkos::~DihedralCharmmKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -81,8 +81,8 @@ void DihedralCharmmKokkos::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     //if(k_eatom.dimension_0()destroy_kokkos(k_eatom,eatom);
-      memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
       d_eatom = k_eatom.template view();
       k_eatom_pair = Kokkos::DualView("dihedral:eatom_pair",maxeatom);
       d_eatom_pair = k_eatom.template view();
@@ -90,8 +90,8 @@ void DihedralCharmmKokkos::compute(int eflag_in, int vflag_in)
   }
   if (vflag_atom) {
     //if(k_vatom.dimension_0()destroy_kokkos(k_vatom,vatom);
-      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
       d_vatom = k_vatom.template view();
       k_vatom_pair = Kokkos::DualView("dihedral:vatom_pair",maxvatom);
       d_vatom_pair = k_vatom.template view();
@@ -432,12 +432,12 @@ void DihedralCharmmKokkos::coeff(int narg, char **arg)
   Kokkos::DualView k_sin_shift("DihedralCharmm::sin_shift",nd+1);
   Kokkos::DualView k_weight("DihedralCharmm::weight",nd+1);
 
-  d_k = k_k.d_view;
-  d_multiplicity = k_multiplicity.d_view;
-  d_shift = k_shift.d_view;
-  d_cos_shift = k_cos_shift.d_view;
-  d_sin_shift = k_sin_shift.d_view;
-  d_weight = k_weight.d_view;
+  d_k = k_k.template view();
+  d_multiplicity = k_multiplicity.template view();
+  d_shift = k_shift.template view();
+  d_cos_shift = k_cos_shift.template view();
+  d_sin_shift = k_sin_shift.template view();
+  d_weight = k_weight.template view();
 
   int n = atom->ndihedraltypes;
   for (int i = 1; i <= n; i++) {
@@ -479,10 +479,10 @@ void DihedralCharmmKokkos::init_style()
   Kokkos::DualView k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1);
   Kokkos::DualView k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1);
 
-  d_lj14_1 = k_lj14_1.d_view;
-  d_lj14_2 = k_lj14_2.d_view;
-  d_lj14_3 = k_lj14_3.d_view;
-  d_lj14_4 = k_lj14_4.d_view;
+  d_lj14_1 = k_lj14_1.template view();
+  d_lj14_2 = k_lj14_2.template view();
+  d_lj14_3 = k_lj14_3.template view();
+  d_lj14_4 = k_lj14_4.template view();
 
 
   if (weightflag) {
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 89e42c6f83..d32ea4a461 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -24,7 +24,7 @@
 #include "domain.h"
 #include "force.h"
 #include "update.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -56,8 +56,8 @@ template
 DihedralClass2Kokkos::~DihedralClass2Kokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -75,13 +75,13 @@ void DihedralClass2Kokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
     d_eatom = k_eatom.template view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
     d_vatom = k_vatom.template view();
   }
 
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index e37d4d2ef5..4349aff48d 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -24,7 +24,7 @@
 #include "domain.h"
 #include "force.h"
 #include "update.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -56,8 +56,8 @@ template
 DihedralOPLSKokkos::~DihedralOPLSKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -75,13 +75,13 @@ void DihedralOPLSKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -348,10 +348,10 @@ void DihedralOPLSKokkos::allocate()
   k_k3 = DAT::tdual_ffloat_1d("DihedralOPLS::k3",n+1);
   k_k4 = DAT::tdual_ffloat_1d("DihedralOPLS::k4",n+1);
 
-  d_k1 = k_k1.d_view;
-  d_k2 = k_k2.d_view;
-  d_k3 = k_k3.d_view;
-  d_k4 = k_k4.d_view;
+  d_k1 = k_k1.template view();
+  d_k2 = k_k2.template view();
+  d_k3 = k_k3.template view();
+  d_k4 = k_k4.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
index 0a8860c87c..2594f5e74d 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.h
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -83,10 +83,10 @@ class DihedralOPLSKokkos : public DihedralOPLS {
   DAT::tdual_ffloat_1d k_k3;
   DAT::tdual_ffloat_1d k_k4;
 
-  DAT::t_ffloat_1d d_k1;
-  DAT::t_ffloat_1d d_k2;
-  DAT::t_ffloat_1d d_k3;
-  DAT::t_ffloat_1d d_k4;
+  typename AT::t_ffloat_1d d_k1;
+  typename AT::t_ffloat_1d d_k2;
+  typename AT::t_ffloat_1d d_k3;
+  typename AT::t_ffloat_1d d_k4;
 
   virtual void allocate();
 };
diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp
index 4bf8dc9841..d9c1332778 100644
--- a/src/KOKKOS/domain_kokkos.cpp
+++ b/src/KOKKOS/domain_kokkos.cpp
@@ -99,7 +99,6 @@ void DomainKokkos::reset_box()
     DomainResetBoxFunctor
       f(atomKK->k_x);
     Kokkos::parallel_reduce(nlocal,f,result);
-    LMPDeviceType::fence();
 
     double (*extent)[2] = result.value;
     double all[3][2];
@@ -384,7 +383,6 @@ void DomainKokkos::pbc()
       Kokkos::parallel_for(nlocal,f);
     }
   }
-  LMPDeviceType::fence();
 
   atomKK->modified(Device,X_MASK|V_MASK|IMAGE_MASK);
 }
@@ -424,7 +422,6 @@ void DomainKokkos::remap_all()
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
-  LMPDeviceType::fence();
   copymode = 0;
 
   atomKK->modified(Device,X_MASK | IMAGE_MASK);
@@ -528,7 +525,6 @@ void DomainKokkos::image_flip(int m_in, int n_in, int p_in)
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
-  LMPDeviceType::fence();
   copymode = 0;
 
   atomKK->modified(Device,IMAGE_MASK);
@@ -561,7 +557,6 @@ void DomainKokkos::lamda2x(int n)
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
-  LMPDeviceType::fence();
   copymode = 0;
 
   atomKK->modified(Device,X_MASK);
@@ -587,7 +582,6 @@ void DomainKokkos::x2lamda(int n)
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
-  LMPDeviceType::fence();
   copymode = 0;
 
   atomKK->modified(Device,X_MASK);
diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index 8fa12a2e37..69f65fbcf4 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef FIX_CLASS
 
 FixStyle(deform/kk,FixDeformKokkos)
+FixStyle(deform/kk/device,FixDeformKokkos)
+FixStyle(deform/kk/host,FixDeformKokkos)
 
 #else
 
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
new file mode 100644
index 0000000000..e6878afed4
--- /dev/null
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
@@ -0,0 +1,96 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_dpd_energy_kokkos.h"
+#include "atom_masks.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "modify.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template 
+FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixDPDenergy(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+  pairDPDEKK = dynamic_cast(pairDPDE);
+  if (!pairDPDEKK)
+    error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixDPDenergyKokkos::take_half_step()
+{
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  using AT = ArrayTypes;
+
+  atomKK->sync(execution_space, UCOND_MASK);
+  typename AT::t_efloat_1d uCond = atomKK->k_uCond.view();
+  atomKK->sync(execution_space, UMECH_MASK);
+  typename AT::t_efloat_1d uMech = atomKK->k_uMech.view();
+
+  pairDPDEKK->k_duCond.template sync();
+  typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view();
+  pairDPDEKK->k_duMech.template sync();
+  typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view();
+
+  auto dt = update->dt;
+
+  Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) {
+    uCond(i) += 0.5*dt*duCond(i);
+    uMech(i) += 0.5*dt*duMech(i);
+  });
+
+  atomKK->modified(execution_space, UCOND_MASK);
+  atomKK->modified(execution_space, UMECH_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixDPDenergyKokkos::initial_integrate(int)
+{
+  take_half_step();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixDPDenergyKokkos::final_integrate()
+{
+  take_half_step();
+}
+
+namespace LAMMPS_NS {
+template class FixDPDenergyKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixDPDenergyKokkos;
+#endif
+}
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h
new file mode 100644
index 0000000000..ebf3a796fe
--- /dev/null
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.h
@@ -0,0 +1,54 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(dpd/energy/kk,FixDPDenergyKokkos)
+FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos)
+FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos)
+
+#else
+
+#ifndef LMP_FIX_DPDE_KOKKOS_H
+#define LMP_FIX_DPDE_KOKKOS_H
+
+#include "fix_dpd_energy.h"
+#include "pair_dpd_fdt_energy_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template 
+class FixDPDenergyKokkos : public FixDPDenergy {
+ public:
+  FixDPDenergyKokkos(class LAMMPS *, int, char **);
+  virtual ~FixDPDenergyKokkos() {}
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+
+  void take_half_step();
+ protected:
+  PairDPDfdtEnergyKokkos* pairDPDEKK;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk
+
+Self-explanatory.
+
+*/
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
new file mode 100644
index 0000000000..5c106c19f3
--- /dev/null
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -0,0 +1,569 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (Sandia)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_eos_table_rx_kokkos.h"
+#include "atom_kokkos.h"
+#include "error.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "comm.h"
+#include 
+#include "modify.h"
+#include "atom_masks.h"
+
+#define MAXLINE 1024
+
+#ifdef DBL_EPSILON
+  #define MY_EPSILON (10.0*DBL_EPSILON)
+#else
+  #define MY_EPSILON (10.0*2.220446049250313e-16)
+#endif
+
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template
+FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixEOStableRX(lmp, narg, arg)
+{
+  kokkosable = 1;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  update_table = 1;
+  h_table = new TableHost();
+  d_table = new TableDevice();
+
+  k_error_flag = DAT::tdual_int_scalar("fix:error_flag");
+  k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag");
+
+  k_dHf = DAT::tdual_float_1d("fix:dHf",nspecies);
+  k_energyCorr = DAT::tdual_float_1d("fix:energyCorr",nspecies);
+  k_tempCorrCoeff = DAT::tdual_float_1d("fix:tempCorrCoeff",nspecies);
+  k_moleculeCorrCoeff = DAT::tdual_float_1d("fix:moleculeCorrCoeff",nspecies);
+  for (int n = 0; n < nspecies; n++) {
+    k_dHf.h_view(n) = dHf[n];
+    k_energyCorr.h_view(n) = energyCorr[n];
+    k_tempCorrCoeff.h_view(n) = tempCorrCoeff[n];
+    k_moleculeCorrCoeff.h_view(n) = moleculeCorrCoeff[n];
+  }
+
+  k_dHf.modify();
+  k_dHf.sync();
+  d_dHf = k_dHf.view();
+
+  k_energyCorr.modify();
+  k_energyCorr.sync();
+  d_energyCorr = k_energyCorr.view();
+
+  k_tempCorrCoeff.modify();
+  k_tempCorrCoeff.sync();
+  d_tempCorrCoeff = k_tempCorrCoeff.view();
+
+  k_moleculeCorrCoeff.modify();
+  k_moleculeCorrCoeff.sync();
+  d_moleculeCorrCoeff = k_moleculeCorrCoeff.view();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+FixEOStableRXKokkos::~FixEOStableRXKokkos()
+{
+  if (copymode) return;
+
+  delete h_table;
+  delete d_table;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::setup(int vflag)
+{
+  if (update_table)
+    create_kokkos_tables();
+
+  copymode = 1;
+
+  int nlocal = atom->nlocal;
+  boltz = force->boltz;
+  mask = atomKK->k_mask.view();
+  uCond = atomKK->k_uCond.view();
+  uMech = atomKK->k_uMech.view();
+  uChem = atomKK->k_uChem.view();
+  dpdTheta= atomKK->k_dpdTheta.view();
+  uCG = atomKK->k_uCG.view();
+  uCGnew = atomKK->k_uCGnew.view();
+  dvector = atomKK->k_dvector.view();
+
+  if (!this->restart_reset) {
+    atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+    Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+    atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+  }
+
+  // Communicate the updated momenta and velocities to all nodes
+  atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+  comm->forward_comm_fix(this);
+  atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+  atomKK->modified(execution_space,DPDTHETA_MASK);
+
+  error_check();
+
+  copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void FixEOStableRXKokkos::operator()(TagFixEOStableRXSetup, const int &i) const {
+  if (mask[i] & groupbit) {
+    const double duChem = uCG[i] - uCGnew[i];
+    uChem[i] += duChem;
+    uCG[i] = 0.0;
+    uCGnew[i] = 0.0;
+  }
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLookup, const int &i) const {
+  if (mask[i] & groupbit)
+    temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::init()
+{
+  if (update_table)
+    create_kokkos_tables();
+
+  copymode = 1;
+
+  int nlocal = atom->nlocal;
+  boltz = force->boltz;
+  mask = atomKK->k_mask.view();
+  uCond = atomKK->k_uCond.view();
+  uMech = atomKK->k_uMech.view();
+  uChem = atomKK->k_uChem.view();
+  dpdTheta= atomKK->k_dpdTheta.view();
+  dvector = atomKK->k_dvector.view();
+
+  if (this->restart_reset) {
+    atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
+    Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+    atomKK->modified(execution_space,DPDTHETA_MASK);
+  } else {
+    atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
+    Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+    atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK);
+  }
+
+  error_check();
+
+  copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int &i) const {
+  double tmp;
+  if (mask[i] & groupbit) {
+    if(dpdTheta[i] <= 0.0)
+      k_error_flag.template view()() = 1;
+    energy_lookup(i,dpdTheta[i],tmp);
+    uCond[i] = 0.0;
+    uMech[i] = tmp;
+    uChem[i] = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::post_integrate()
+{
+  if (update_table)
+    create_kokkos_tables();
+
+  copymode = 1;
+
+  int nlocal = atom->nlocal;
+  boltz = force->boltz;
+  mask = atomKK->k_mask.view();
+  uCond = atomKK->k_uCond.view();
+  uMech = atomKK->k_uMech.view();
+  uChem = atomKK->k_uChem.view();
+  dpdTheta= atomKK->k_dpdTheta.view();
+  dvector = atomKK->k_dvector.view();
+
+  atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+  atomKK->modified(execution_space,DPDTHETA_MASK);
+
+  error_check();
+
+  copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLookup2, const int &i) const {
+  if (mask[i] & groupbit){
+    temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]);
+    if (dpdTheta[i] <= 0.0)
+      k_error_flag.template view()() = 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::end_of_step()
+{
+  if (update_table)
+    create_kokkos_tables();
+
+  copymode = 1;
+
+  int nlocal = atom->nlocal;
+  boltz = force->boltz;
+  mask = atomKK->k_mask.view();
+  uCond = atomKK->k_uCond.view();
+  uMech = atomKK->k_uMech.view();
+  uChem = atomKK->k_uChem.view();
+  dpdTheta= atomKK->k_dpdTheta.view();
+  uCG = atomKK->k_uCG.view();
+  uCGnew = atomKK->k_uCGnew.view();
+  dvector = atomKK->k_dvector.view();
+
+
+  // Communicate the ghost uCGnew
+  atomKK->sync(Host,UCG_MASK | UCGNEW_MASK);
+  comm->reverse_comm_fix(this);
+  atomKK->modified(Host,UCG_MASK | UCGNEW_MASK);
+
+  atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+  atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  // Communicate the updated momenta and velocities to all nodes
+  atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+  comm->forward_comm_fix(this);
+  atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
+
+  atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
+  atomKK->modified(execution_space,DPDTHETA_MASK);
+
+  error_check();
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   calculate potential ui at temperature thetai
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void FixEOStableRXKokkos::energy_lookup(int id, double thetai, double &ui) const
+{
+  int itable, nPG;
+  double fraction, uTmp, nMolecules, nTotal, nTotalPG;
+  double tolerance = 1.0e-10;
+
+  ui = 0.0;
+  nTotal = 0.0;
+  nTotalPG = 0.0;
+  nPG = 0;
+
+  if (rx_flag) {
+    for (int ispecies = 0; ispecies < nspecies; ispecies++ ) {
+      nTotal += dvector(ispecies,id);
+      if (fabs(d_moleculeCorrCoeff[ispecies]) > tolerance) {
+        nPG++;
+        nTotalPG += dvector(ispecies,id);
+      }
+    }
+  } else {
+    nTotal = 1.0;
+  }
+
+  for(int ispecies=0;ispecieslo);
+    thetai = MAX(thetai,d_table_const.lo(ispecies));
+    //thetai = MIN(thetai,tb->hi);
+    thetai = MIN(thetai,d_table_const.hi(ispecies));
+
+    if (tabstyle == LINEAR) {
+      //itable = static_cast ((thetai - tb->lo) * tb->invdelta);
+      itable = static_cast ((thetai - d_table_const.lo(ispecies)) * d_table_const.invdelta(ispecies));
+      //fraction = (thetai - tb->r[itable]) * tb->invdelta;
+      fraction = (thetai - d_table_const.r(ispecies,itable)) * d_table_const.invdelta(ispecies);
+      //uTmp = tb->e[itable] + fraction*tb->de[itable];
+      uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable);
+
+      uTmp += d_dHf[ispecies];
+      uTmp += d_tempCorrCoeff[ispecies]*thetai; // temperature correction
+      uTmp += d_energyCorr[ispecies]; // energy correction
+      if (nPG > 0) ui += d_moleculeCorrCoeff[ispecies]*nTotalPG/double(nPG); // molecule correction
+
+      if (rx_flag) nMolecules = dvector(ispecies,id);
+      else nMolecules = 1.0;
+      ui += nMolecules*uTmp;
+    }
+  }
+  ui = ui - double(nTotal+1.5)*boltz*thetai;
+}
+
+/* ----------------------------------------------------------------------
+   calculate temperature thetai at energy ui
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void FixEOStableRXKokkos::temperature_lookup(int id, double ui, double &thetai) const
+{
+  //Table *tb = &tables[0];
+
+  int it;
+  double t1,t2,u1,u2,f1,f2;
+  double maxit = 100;
+  double temp;
+  double delta = 0.001;
+  double tolerance = 1.0e-10;
+  int lo = d_table_const.lo(0);
+  int hi = d_table_const.hi(0);
+
+  // Store the current thetai in t1
+  t1 = MAX(thetai,lo);
+  t1 = MIN(t1,hi);
+  if(t1==hi) delta = -delta;
+
+  // Compute u1 at thetai
+  energy_lookup(id,t1,u1);
+
+  // Compute f1
+  f1 = u1 - ui;
+
+  // Compute guess of t2
+  t2 = (1.0 + delta)*t1;
+
+  // Compute u2 at t2
+  energy_lookup(id,t2,u2);
+
+  // Compute f1
+  f2 = u2 - ui;
+
+  // Apply the Secant Method
+  for(it=0; it()() = 2;
+      temp = t1;
+      temp = MAX(temp,lo);
+      temp = MIN(temp,hi);
+      k_warning_flag.template view()() = 1;
+      break;
+    }
+    temp = t2 - f2*(t2-t1)/(f2-f1);
+    if(fabs(temp-t2) < tolerance) break;
+    f1 = f2;
+    t1 = t2;
+    t2 = temp;
+    energy_lookup(id,t2,u2);
+    f2 = u2 - ui;
+  }
+  if(it==maxit){
+    if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2))
+      k_error_flag.template view()() = 2;
+    else
+      k_error_flag.template view()() = 3;
+  }
+  thetai = temp;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+{
+  int ii,jj,m;
+  HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view;
+  HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
+  HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
+
+  m = 0;
+  for (ii = 0; ii < n; ii++) {
+    jj = list[ii];
+    buf[m++] = h_uChem[jj];
+    buf[m++] = h_uCG[jj];
+    buf[m++] = h_uCGnew[jj];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf)
+{
+  int ii,m,last;
+  HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view;
+  HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
+  HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
+
+  m = 0;
+  last = first + n ;
+  for (ii = first; ii < last; ii++){
+    h_uChem[ii]  = buf[m++];
+    h_uCG[ii]    = buf[m++];
+    h_uCGnew[ii] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+  HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
+  HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = h_uCG[i];
+    buf[m++] = h_uCGnew[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+  HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
+  HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+
+    h_uCG[j] += buf[m++];
+    h_uCGnew[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::error_check()
+{
+  k_error_flag.template modify();
+  k_error_flag.template sync();
+  if (k_error_flag.h_view() == 1)
+    error->one(FLERR,"Internal temperature <= zero");
+  else if (k_error_flag.h_view() == 2)
+    error->one(FLERR,"NaN detected in secant solver.");
+  else if (k_error_flag.h_view() == 3)
+    error->one(FLERR,"Maxit exceeded in secant solver.");
+
+  k_warning_flag.template modify();
+  k_warning_flag.template sync();
+  if (k_warning_flag.h_view()) {
+    error->warning(FLERR,"Secant solver did not converge because table bounds were exceeded.");
+    k_warning_flag.h_view() = 0;
+    k_warning_flag.template modify();
+    k_warning_flag.template sync();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixEOStableRXKokkos::create_kokkos_tables()
+{
+  const int tlm1 = tablength-1;
+
+  memoryKK->create_kokkos(d_table->lo,h_table->lo,ntables,"Table::lo");
+  memoryKK->create_kokkos(d_table->hi,h_table->hi,ntables,"Table::hi");
+  memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+
+  if(tabstyle == LINEAR) {
+    memoryKK->create_kokkos(d_table->r,h_table->r,ntables,tablength,"Table::r");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+    memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+  }
+
+  for(int i=0; i < ntables; i++) {
+    Table* tb = &tables[i];
+
+    h_table->lo[i] = tb->lo;
+    h_table->hi[i] = tb->hi;
+    h_table->invdelta[i] = tb->invdelta;
+
+    for(int j = 0; jr.dimension_1(); j++)
+      h_table->r(i,j) = tb->r[j];
+    for(int j = 0; je.dimension_1(); j++)
+      h_table->e(i,j) = tb->e[j];
+    for(int j = 0; jde.dimension_1(); j++)
+      h_table->de(i,j) = tb->de[j];
+  }
+
+  Kokkos::deep_copy(d_table->lo,h_table->lo);
+  Kokkos::deep_copy(d_table->hi,h_table->hi);
+  Kokkos::deep_copy(d_table->invdelta,h_table->invdelta);
+  Kokkos::deep_copy(d_table->r,h_table->r);
+  Kokkos::deep_copy(d_table->e,h_table->e);
+  Kokkos::deep_copy(d_table->de,h_table->de);
+
+  d_table_const.lo = d_table->lo;
+  d_table_const.hi = d_table->hi;
+  d_table_const.invdelta = d_table->invdelta;
+  d_table_const.r = d_table->r;
+  d_table_const.e = d_table->e;
+  d_table_const.de = d_table->de;
+
+  update_table = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class FixEOStableRXKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixEOStableRXKokkos;
+#endif
+}
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h
new file mode 100644
index 0000000000..91d73f1036
--- /dev/null
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h
@@ -0,0 +1,212 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(eos/table/rx/kk,FixEOStableRXKokkos)
+FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos)
+FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos)
+
+#else
+
+#ifndef LMP_FIX_EOS_TABLE_RX_KOKKOS_H
+#define LMP_FIX_EOS_TABLE_RX_KOKKOS_H
+
+#include "fix_eos_table_rx.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagFixEOStableRXInit{};
+struct TagFixEOStableRXSetup{};
+struct TagFixEOStableRXTemperatureLookup{};
+struct TagFixEOStableRXTemperatureLookup2{};
+
+template
+class FixEOStableRXKokkos : public FixEOStableRX {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typedef EV_FLOAT value_type;
+
+  FixEOStableRXKokkos(class LAMMPS *, int, char **);
+  virtual ~FixEOStableRXKokkos();
+  void setup(int);
+  void init();
+  void post_integrate();
+  void end_of_step();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixEOStableRXInit, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixEOStableRXSetup, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixEOStableRXTemperatureLookup, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixEOStableRXTemperatureLookup2, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void energy_lookup(int, double, double &) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void temperature_lookup(int, double, double &) const;
+
+ protected:
+  //struct Table {
+  //  int ninput;
+  //  double lo,hi;
+  //  double *rfile,*efile;
+  //  double *e2file;
+  //  double delta,invdelta,deltasq6;
+  //  double *r,*e,*de,*e2;
+  //};
+  //Table *tables, *tables2;
+
+  /*struct TableDeviceConst {
+    typename ArrayTypes::t_int_1d_randomread lo,hi;
+    typename ArrayTypes::t_ffloat_1d_randomread invdelta;
+    typename ArrayTypes::t_ffloat_2d_randomread r,e,de;
+  };*/
+ //Its faster not to use texture fetch if the number of tables is less than 32!
+  struct TableDeviceConst {
+    typename ArrayTypes::t_int_1d lo,hi;
+    typename ArrayTypes::t_ffloat_1d invdelta;
+    typename ArrayTypes::t_ffloat_2d_randomread r,e,de;
+  };
+
+  struct TableDevice {
+    typename ArrayTypes::t_int_1d lo,hi;
+    typename ArrayTypes::t_ffloat_1d invdelta;
+    typename ArrayTypes::t_ffloat_2d r,e,de;
+  };
+
+  struct TableHost {
+    typename ArrayTypes::t_int_1d lo,hi;
+    typename ArrayTypes::t_ffloat_1d invdelta;
+    typename ArrayTypes::t_ffloat_2d r,e,de;
+  };
+
+  TableDeviceConst d_table_const;
+  TableDevice* d_table;
+  TableHost* h_table;
+
+  int **tabindex;
+
+  double boltz;
+
+  void allocate();
+  void error_check();
+  int update_table;
+  void create_kokkos_tables();
+
+  DAT::tdual_float_1d k_dHf,k_energyCorr,k_tempCorrCoeff,k_moleculeCorrCoeff;
+  typename AT::t_float_1d d_dHf,d_energyCorr,d_tempCorrCoeff,d_moleculeCorrCoeff;
+
+  typename AT::t_int_1d mask;
+  typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem;
+  typename AT::t_float_2d dvector;
+
+  DAT::tdual_int_scalar k_error_flag;
+  DAT::tdual_int_scalar k_warning_flag;
+
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  int pack_forward_comm(int , int *, double *, int, int *);
+  void unpack_forward_comm(int , int , double *);
+
+  };
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: FixEOStableRXKokkos requires a fix rx command.
+
+The fix rx command must come before the pair style command in the input file
+
+E:  There are no rx species specified
+
+There must be at least one species specified through the fix rx command
+
+E:  Invalid eos/table/rx length
+
+The eos/table/rx table must have more than one entry.
+
+E:  eos/table/rx values are not increasing
+
+The equation-of-state must an increasing function
+
+E:  FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd)
+
+Self-explanatory.
+
+E:  Internal temperature <= zero.
+
+Self-explanatory.
+
+E:  Cannot open eos table/rx potential file %s
+
+Self-explanatory.
+
+E:  Incorrect format in eos table/rx file
+
+Self-explanatory.
+
+E:  Cannot open file %s
+
+Self-explanatory.
+
+E:  Did not find keyword in table file
+
+Self-explanatory.
+
+E:  Illegal fix eos/table/rx command
+
+Incorrect number of arguments specified for the fix eos/table/rx command.
+
+E:  Invalid keyword in fix eos/table/rx parameters
+
+Self-explanatory.
+
+E:  The number of columns in fix eos/table/rx does not match the number of species.
+
+Self-explanatory.  Check format for fix eos/table/rx file.
+
+E:  fix eos/table/rx parameters did not set N
+
+The number of table entries was not set in the eos/table/rx file
+
+W:  Secant solver did not converge because table bounds were exceeded
+
+The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned
+
+E: NaN detected in secant solver.
+
+Self-explanatory.
+
+E: Maxit exceeded in secant solver
+
+The maximum number of interations was exceeded in the secant solver
+
+*/
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index fb0f329a91..108c3b692a 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -21,7 +21,7 @@
 #include "update.h"
 #include "respa.h"
 #include "error.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "group.h"
 #include "random_mars.h"
 #include "compute.h"
@@ -49,9 +49,9 @@ FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   int ntypes = atomKK->ntypes;
 
   // allocate per-type arrays for force prefactors
-  memory->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
-  memory->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
-  memory->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
+  memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
+  memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
+  memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
   d_gfactor1 = k_gfactor1.template view();
   h_gfactor1 = k_gfactor1.template view();
   d_gfactor2 = k_gfactor2.template view();
@@ -92,12 +92,12 @@ FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
 template
 FixLangevinKokkos::~FixLangevinKokkos()
 {
-  memory->destroy_kokkos(k_gfactor1,gfactor1);
-  memory->destroy_kokkos(k_gfactor2,gfactor2);
-  memory->destroy_kokkos(k_ratio,ratio);
-  memory->destroy_kokkos(k_flangevin,flangevin);
-  if(gjfflag) memory->destroy_kokkos(k_franprev,franprev);
-  memory->destroy_kokkos(k_tforce,tforce);
+  memoryKK->destroy_kokkos(k_gfactor1,gfactor1);
+  memoryKK->destroy_kokkos(k_gfactor2,gfactor2);
+  memoryKK->destroy_kokkos(k_ratio,ratio);
+  memoryKK->destroy_kokkos(k_flangevin,flangevin);
+  if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev);
+  memoryKK->destroy_kokkos(k_tforce,tforce);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -121,7 +121,7 @@ void FixLangevinKokkos::init()
 template
 void FixLangevinKokkos::grow_arrays(int nmax)
 {
-  memory->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
+  memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
   d_franprev = k_franprev.template view();
   h_franprev = k_franprev.template view();
 }
@@ -167,9 +167,9 @@ void FixLangevinKokkos::post_force(int vflag)
   // reallocate flangevin if necessary
   if (tallyflag) {
     if (nlocal > maxatom1) {
-      memory->destroy_kokkos(k_flangevin,flangevin);
+      memoryKK->destroy_kokkos(k_flangevin,flangevin);
       maxatom1 = atomKK->nmax;
-      memory->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
+      memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
       d_flangevin = k_flangevin.template view();
       h_flangevin = k_flangevin.template view();
     }
@@ -671,8 +671,8 @@ void FixLangevinKokkos::compute_target()
     } else {
       if (atom->nmax > maxatom2) {
         maxatom2 = atom->nmax;
-        memory->destroy_kokkos(k_tforce,tforce);
-        memory->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
+        memoryKK->destroy_kokkos(k_tforce,tforce);
+        memoryKK->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
         d_tforce = k_tforce.template view();
         h_tforce = k_tforce.template view();
       }
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index fb03bf68c6..345259e355 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -33,7 +33,7 @@
 #include "update.h"
 #include "respa.h"
 #include "domain_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
@@ -80,7 +80,7 @@ void FixNHKokkos::init()
   FixNH::init();
 
   atomKK->k_mass.modify();
-  atomKK->k_mass.sync();
+  atomKK->k_mass.sync();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index eb41443bab..c071447eb7 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -46,7 +46,7 @@ void FixNVEKokkos::init()
   FixNVE::init();
 
   atomKK->k_mass.modify();
-  atomKK->k_mass.sync();
+  atomKK->k_mass.sync();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
new file mode 100644
index 0000000000..9e29b6c35d
--- /dev/null
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -0,0 +1,73 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_property_atom_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE};
+
+/* ---------------------------------------------------------------------- */
+
+FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixPropertyAtom(lmp, narg, arg)
+{
+  atomKK = (AtomKokkos *) atom;
+  grow_arrays(atom->nmax);
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based arrays
+   initialize new values to 0,
+   since AtomVec class won't do it as atoms are added,
+   e.g. in create_atom() or data_atom()
+------------------------------------------------------------------------- */
+
+void FixPropertyAtomKokkos::grow_arrays(int nmax)
+{
+  for (int m = 0; m < nvalue; m++) {
+    if (style[m] == MOLECULE) {
+      memory->grow(atom->molecule,nmax,"atom:molecule");
+      size_t nbytes = (nmax-nmax_old) * sizeof(tagint);
+      memset(&atom->molecule[nmax_old],0,nbytes);
+    } else if (style[m] == CHARGE) {
+      memory->grow(atom->q,nmax,"atom:q");
+      size_t nbytes = (nmax-nmax_old) * sizeof(double);
+      memset(&atom->q[nmax_old],0,nbytes);
+    } else if (style[m] == RMASS) {
+      memory->grow(atom->rmass,nmax,"atom:rmass");
+      size_t nbytes = (nmax-nmax_old) * sizeof(double);
+      memset(&atom->rmass[nmax_old],0,nbytes);
+    } else if (style[m] == INTEGER) {
+      memory->grow(atom->ivector[index[m]],nmax,"atom:ivector");
+      size_t nbytes = (nmax-nmax_old) * sizeof(int);
+      memset(&atom->ivector[index[m]][nmax_old],0,nbytes);
+    } else if (style[m] == DOUBLE) {
+      memoryKK->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.dimension_0(),nmax,
+                          "atom:dvector");
+      //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector");
+      //size_t nbytes = (nmax-nmax_old) * sizeof(double);
+      //memset(&atom->dvector[index[m]][nmax_old],0,nbytes);
+    }
+  }
+
+  nmax_old = nmax;
+}
diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h
new file mode 100644
index 0000000000..ed1e4d7cfb
--- /dev/null
+++ b/src/KOKKOS/fix_property_atom_kokkos.h
@@ -0,0 +1,90 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(property/atom/kk,FixPropertyAtomKokkos)
+
+#else
+
+#ifndef LMP_FIX_PROPERTY_ATOM_KOKKOS_H
+#define LMP_FIX_PROPERTY_ATOM_KOKKOS_H
+
+#include "fix_property_atom.h"
+
+namespace LAMMPS_NS {
+
+class FixPropertyAtomKokkos : public FixPropertyAtom {
+ public:
+  FixPropertyAtomKokkos(class LAMMPS *, int, char **);
+  virtual ~FixPropertyAtomKokkos() {}
+
+  void grow_arrays(int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix property/atom mol when atom_style already has molecule attribute
+
+Self-explanatory.
+
+E: Fix property/atom cannot specify mol twice
+
+Self-explanatory.
+
+E: Fix property/atom q when atom_style already has charge attribute
+
+Self-explanatory.
+
+E: Fix property/atom cannot specify q twice
+
+Self-explanatory.
+
+E: Fix property/atom vector name already exists
+
+The name for an integer or floating-point vector must be unique.
+
+W: Fix property/atom mol or charge w/out ghost communication
+
+A model typically needs these properties defined for ghost atoms.
+
+E: Atom style was redefined after using fix property/atom
+
+This is not allowed.
+
+E: Incorrect %s format in data file
+
+A section of the data file being read by fix property/atom does
+not have the correct number of values per line.
+
+E: Too few lines in %s section of data file
+
+Self-explanatory.
+
+E: Invalid atom ID in %s section of data file
+
+An atom in a section of the data file being read by fix property/atom
+has an invalid atom ID that is <= 0 or > the maximum existing atom ID.
+
+*/
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index cef003222a..ebf270bd78 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -35,7 +35,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "pair_reaxc_kokkos.h"
 
@@ -63,6 +63,11 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) :
 
   nmax = nmax = m_cap = 0;
   allocated_flag = 0;
+  nprev = 4;
+
+  memory->destroy(s_hist);
+  memory->destroy(t_hist);
+  grow_arrays(atom->nmax);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -71,6 +76,9 @@ template
 FixQEqReaxKokkos::~FixQEqReaxKokkos()
 {
   if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_s_hist,s_hist);
+  memoryKK->destroy_kokkos(k_t_hist,t_hist);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -79,7 +87,7 @@ template
 void FixQEqReaxKokkos::init()
 {
   atomKK->k_q.modify();
-  atomKK->k_q.sync();
+  atomKK->k_q.sync();
 
   FixQEqReax::init();
 
@@ -156,25 +164,11 @@ void FixQEqReaxKokkos::init_shielding_k()
 template
 void FixQEqReaxKokkos::init_hist()
 {
-  int i,j;
-
-  k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",atom->nmax,5);
-  d_s_hist = k_s_hist.template view();
-  h_s_hist = k_s_hist.h_view;
-  k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",atom->nmax,5);
-  d_t_hist = k_t_hist.template view();
-  h_t_hist = k_t_hist.h_view;
-
-  for( i = 0; i < atom->nmax; i++ )
-    for( j = 0; j < 5; j++ )
-      k_s_hist.h_view(i,j) = k_t_hist.h_view(i,j) = 0.0;
-
-  k_s_hist.template modify();
-  k_s_hist.template sync();
-
-  k_t_hist.template modify();
-  k_t_hist.template sync();
+  Kokkos::deep_copy(d_s_hist,0.0);
+  Kokkos::deep_copy(d_t_hist,0.0);
 
+  k_s_hist.template modify();
+  k_t_hist.template modify();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -234,6 +228,8 @@ void FixQEqReaxKokkos::pre_force(int vflag)
   Kokkos::parallel_scan(inum,computeH_functor);
 
   // init_matvec
+  k_s_hist.template sync();
+  k_t_hist.template sync();
   FixQEqReaxKokkosMatVecFunctor matvec_functor(this);
   Kokkos::parallel_for(inum,matvec_functor);
 
@@ -261,6 +257,8 @@ void FixQEqReaxKokkos::pre_force(int vflag)
 
   // calculate_Q();
   calculate_q();
+  k_s_hist.template modify();
+  k_t_hist.template modify();
 
   copymode = 0;
 
@@ -333,14 +331,6 @@ void FixQEqReaxKokkos::allocate_array()
     k_d = DAT::tdual_ffloat_1d("qeq/kk:h_d",nmax);
     d_d = k_d.template view();
     h_d = k_d.h_view;
-
-    k_s_hist = DAT::tdual_ffloat_2d("qeq/kk:s_hist",nmax,5);
-    d_s_hist = k_s_hist.template view();
-    h_s_hist = k_s_hist.h_view;
-
-    k_t_hist = DAT::tdual_ffloat_2d("qeq/kk:t_hist",nmax,5);
-    d_t_hist = k_t_hist.template view();
-    h_t_hist = k_t_hist.h_view;
   }
 
   // init_storage
@@ -368,8 +358,6 @@ void FixQEqReaxKokkos::zero_item(int ii) const
     d_o[i] = 0.0;
     d_r[i] = 0.0;
     d_d[i] = 0.0;
-    //for( int j = 0; j < 5; j++ )
-      //d_s_hist(i,j) = d_t_hist(i,j) = 0.0;
   }
 
 }
@@ -404,19 +392,19 @@ void FixQEqReaxKokkos::compute_h_item(int ii, int &m_fill, const boo
       const X_FLOAT delz = x(j,2) - ztmp;
 
       if (neighflag != FULL) {
+        // skip half of the interactions
         const tagint jtag = tag(j);
-        flag = 0;
-        if (j < nlocal) flag = 1;
-        else if (itag < jtag) flag = 1;
-        else if (itag == jtag) {
-          if (delz > SMALL) flag = 1;
-          else if (fabs(delz) < SMALL) {
-            if (dely > SMALL) flag = 1;
-            else if (fabs(dely) < SMALL && delx > SMALL)
-              flag = 1;
+        if (j >= nlocal) {
+          if (itag > jtag) {
+            if ((itag+jtag) % 2 == 0) continue;
+          } else if (itag < jtag) {
+            if ((itag+jtag) % 2 == 1) continue;
+          } else {
+            if (x(j,2) < ztmp) continue;
+            if (x(j,2) == ztmp && x(j,1)  < ytmp) continue;
+            if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
           }
         }
-        if (!flag) continue;
       }
 
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
@@ -461,7 +449,7 @@ double FixQEqReaxKokkos::calculate_H_k(const F_FLOAT &r, const F_FLO
 
 template
 KOKKOS_INLINE_FUNCTION
-void FixQEqReaxKokkos::mat_vec_item(int ii) const
+void FixQEqReaxKokkos::matvec_item(int ii) const
 {
   const int i = d_ilist[ii];
   const int itype = type(i);
@@ -1087,7 +1075,7 @@ void FixQEqReaxKokkos::calculate_q_item(int ii) const
   if (mask[i] & groupbit) {
     q(i) = d_s[i] - delta * d_t[i];
 
-    for (int k = 4; k > 0; --k) {
+    for (int k = nprev-1; k > 0; --k) {
       d_s_hist(i,k) = d_s_hist(i,k-1);
       d_t_hist(i,k) = d_t_hist(i,k-1);
     }
@@ -1173,7 +1161,7 @@ double FixQEqReaxKokkos::memory_usage()
 {
   double bytes;
 
-  bytes = atom->nmax*5*2 * sizeof(F_FLOAT); // s_hist & t_hist
+  bytes = atom->nmax*nprev*2 * sizeof(F_FLOAT); // s_hist & t_hist
   bytes += atom->nmax*8 * sizeof(F_FLOAT); // storage
   bytes += n_cap*2 * sizeof(int); // matrix...
   bytes += m_cap * sizeof(int);
@@ -1182,7 +1170,77 @@ double FixQEqReaxKokkos::memory_usage()
   return bytes;
 }
 
-/* ---------------------------------------------------------------------- */\
+/* ----------------------------------------------------------------------
+   allocate fictitious charge arrays
+------------------------------------------------------------------------- */
+
+template
+void FixQEqReaxKokkos::grow_arrays(int nmax)
+{
+  k_s_hist.template sync(); // force reallocation on host
+  k_t_hist.template sync();
+
+  memoryKK->grow_kokkos(k_s_hist,s_hist,nmax,nprev,"qeq:s_hist");
+  memoryKK->grow_kokkos(k_t_hist,t_hist,nmax,nprev,"qeq:t_hist");
+
+  d_s_hist = k_s_hist.template view();
+  d_t_hist = k_t_hist.template view();
+
+  k_s_hist.template modify();
+  k_t_hist.template modify();
+}
+
+/* ----------------------------------------------------------------------
+   copy values within fictitious charge arrays
+------------------------------------------------------------------------- */
+
+template
+void FixQEqReaxKokkos::copy_arrays(int i, int j, int delflag)
+{
+  k_s_hist.template sync();
+  k_t_hist.template sync();
+
+  for (int m = 0; m < nprev; m++) {
+    s_hist[j][m] = s_hist[i][m];
+    t_hist[j][m] = t_hist[i][m];
+  }
+
+  k_s_hist.template modify();
+  k_t_hist.template modify();
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+template
+int FixQEqReaxKokkos::pack_exchange(int i, double *buf)
+{
+  k_s_hist.template sync();
+  k_t_hist.template sync();
+
+  for (int m = 0; m < nprev; m++) buf[m] = s_hist[i][m];
+  for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m];
+  return nprev*2;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+template
+int FixQEqReaxKokkos::unpack_exchange(int nlocal, double *buf)
+{
+  for (int m = 0; m < nprev; m++) s_hist[nlocal][m] = buf[m];
+  for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m];
+
+  k_s_hist.template modify();
+  k_t_hist.template modify();
+
+  return nprev*2;
+}
+
+/* ---------------------------------------------------------------------- */
 
 namespace LAMMPS_NS {
 template class FixQEqReaxKokkos;
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h
index 9014e20b8e..517b541f6f 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.h
@@ -57,7 +57,7 @@ class FixQEqReaxKokkos : public FixQEqReax {
   void compute_h_item(int, int &, const bool &) const;
 
   KOKKOS_INLINE_FUNCTION
-  void mat_vec_item(int) const;
+  void matvec_item(int) const;
 
   KOKKOS_INLINE_FUNCTION
   void sparse12_item(int) const;
@@ -145,7 +145,7 @@ class FixQEqReaxKokkos : public FixQEqReax {
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();
 
- protected:
+ private:
   int inum;
   int allocated_flag;
 
@@ -210,6 +210,10 @@ class FixQEqReaxKokkos : public FixQEqReax {
   typename AT::t_int_2d d_sendlist;
   typename AT::t_xfloat_1d_um v_buf;
 
+  void grow_arrays(int);
+  void copy_arrays(int, int, int);
+  int pack_exchange(int, double *);
+  int unpack_exchange(int, double *);
 };
 
 template 
@@ -235,7 +239,7 @@ struct FixQEqReaxKokkosMatVecFunctor  {
   };
   KOKKOS_INLINE_FUNCTION
   void operator()(const int ii) const {
-    c.mat_vec_item(ii);
+    c.matvec_item(ii);
   }
 };
 
diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
index e4fb9385a5..586daadd55 100644
--- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "compute.h"
 #include "input.h"
 #include "variable.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "reaxc_list.h"
 #include "reaxc_types.h"
@@ -64,7 +64,7 @@ FixReaxCBondsKokkos::~FixReaxCBondsKokkos()
 
 void FixReaxCBondsKokkos::init()
 {
-  Pair *pair_kk = force->pair_match("reax/c/kk",1);
+  Pair *pair_kk = force->pair_match("reax/c/kk",0);
   if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without "
                   "pair_style reax/c/kk");
 
@@ -95,7 +95,7 @@ void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
   MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world);
 
   nbuf = 1+(numbonds_max*2+10)*nlocal_max;
-  memory->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf");
+  memoryKK->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf");
 
   // Pass information to buffer
   if (reaxc->execution_space == Device)
@@ -107,7 +107,7 @@ void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
   // Receive information from buffer for output
   RecvBuffer(buf, nbuf, nbuf_local, nlocal_tot, numbonds_max);
 
-  memory->destroy_kokkos(k_buf,buf);
+  memoryKK->destroy_kokkos(k_buf,buf);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h
index e85a7988f3..55adb6f8d9 100644
--- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h
+++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef FIX_CLASS
 
 FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos)
+FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos)
+FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos)
 
 #else
 
diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
index 8b778ecf65..a676c7ef27 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
@@ -33,7 +33,7 @@
 #include "compute.h"
 #include "input.h"
 #include "variable.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "reaxc_list.h"
 #include "atom_masks.h"
@@ -66,7 +66,7 @@ FixReaxCSpeciesKokkos::~FixReaxCSpeciesKokkos()
 
 void FixReaxCSpeciesKokkos::init()
 {
-  Pair* pair_kk = force->pair_match("reax/c/kk",1);
+  Pair* pair_kk = force->pair_match("reax/c/kk",0);
   if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/species/kk without "
                   "pair_style reax/c/kk");
 
diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h
index 64de060006..7c163b23b5 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.h
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef FIX_CLASS
 
 FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos)
+FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos)
+FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos)
 
 #else
 
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
new file mode 100644
index 0000000000..61290ece33
--- /dev/null
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -0,0 +1,2282 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_rx_kokkos.h"
+#include "atom_masks.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "update.h"
+#include "respa.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "error.h"
+#include "math_special_kokkos.h"
+#include "comm.h"
+#include "domain.h"
+#include "kokkos.h"
+
+#include  // DBL_EPSILON
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathSpecialKokkos;
+
+#ifdef DBL_EPSILON
+  #define MY_EPSILON (10.0*DBL_EPSILON)
+#else
+  #define MY_EPSILON (10.0*2.220446049250313e-16)
+#endif
+
+#define SparseKinetics_enableIntegralReactions (true)
+#define SparseKinetics_invalidIndex (-1)
+
+// From fix_rx.cpp ... this should be lifted into fix_rx.h or fix_rx_kokkos.h?
+enum{NONE,HARMONIC};
+enum{LUCY};
+
+namespace /* anonymous */
+{
+
+typedef double TimerType;
+TimerType getTimeStamp(void) { return MPI_Wtime(); }
+double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; }
+
+} // end namespace
+
+/* ---------------------------------------------------------------------- */
+
+template 
+FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixRX(lmp, narg, arg),
+  pairDPDEKK(NULL),
+  update_kinetics_data(true)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  k_error_flag = DAT::tdual_int_scalar("FixRxKokkos::k_error_flag");
+
+  //printf("Inside FixRxKokkos::FixRxKokkos\n");
+}
+
+template 
+FixRxKokkos::~FixRxKokkos()
+{
+  //printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode);
+  if (copymode) return;
+
+  if (localTempFlag)
+    memoryKK->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal);
+
+  memoryKK->destroy_kokkos(k_sumWeights, sumWeights);
+  //memoryKK->destroy_kokkos(k_sumWeights);
+
+  //delete [] scratchSpace;
+  memoryKK->destroy_kokkos(d_scratchSpace);
+
+  memoryKK->destroy_kokkos(k_cutsq);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::post_constructor()
+{
+  // Run the parents and then reset one value.
+  FixRX::post_constructor();
+
+  // Need a copy of this
+  this->my_restartFlag = modify->fix[modify->nfix-1]->restart_reset;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::init()
+{
+  //printf("Inside FixRxKokkos::init\n");
+
+  // Call the parent's version.
+  //FixRX::init();
+
+  pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
+  if (pairDPDE == NULL)
+    pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1);
+
+  if (pairDPDE == NULL)
+    error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx");
+
+  pairDPDEKK = dynamic_cast(pairDPDE);
+  if (pairDPDEKK == NULL)
+    error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix rx/kk");
+
+  bool eos_flag = false;
+  for (int i = 0; i < modify->nfix; i++)
+    if (strncmp(modify->fix[i]->style,"eos/table/rx",3) == 0) eos_flag = true;
+  if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified");
+
+  if (update_kinetics_data)
+    create_kinetics_data();
+
+  // From FixRX::init()
+  // need a half neighbor list
+  // built whenever re-neighboring occurs
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->fix = 1;
+
+  // Update the neighbor data for Kokkos.
+  int neighflag = lmp->kokkos->neighflag;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+ 
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else { //if (neighflag == HALF || neighflag == HALFTHREAD)
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::init_list(int, class NeighList* ptr)
+{
+  //printf("Inside FixRxKokkos::init_list\n");
+  this->list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, void* v_params) const
+{
+  double *k1 = rwork;
+  double *k2 = k1 + nspecies;
+  double *k3 = k2 + nspecies;
+  double *k4 = k3 + nspecies;
+  double *yp = k4 + nspecies;
+
+  const int numSteps = minSteps;
+
+  const double h = t_stop / double(numSteps);
+
+  // Run the requested steps with h.
+  for (int step = 0; step < numSteps; step++)
+  {
+    // k1
+    rhs(0.0,y,k1,v_params);
+
+    // k2
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies];
+
+    rhs(0.0,yp,k2,v_params);
+
+    // k3
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies];
+
+    rhs(0.0,yp,k3,v_params);
+
+    // k4
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      yp[ispecies] = y[ispecies] + h*k3[ispecies];
+
+    rhs(0.0,yp,k4,v_params);
+
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0);
+
+  } // end for (int step...
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+void FixRxKokkos::k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const
+{
+  VectorType k1( rwork );
+  VectorType k2( &k1[nspecies] );
+  VectorType k3( &k2[nspecies] );
+  VectorType k4( &k3[nspecies] );
+  VectorType yp( &k4[nspecies] );
+
+  const int numSteps = minSteps;
+
+  const double h = t_stop / double(numSteps);
+
+  // Run the requested steps with h.
+  for (int step = 0; step < numSteps; step++)
+  {
+    // k1
+    k_rhs(0.0,y,k1, userData);
+
+    // k2
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies];
+
+    k_rhs(0.0,yp,k2, userData);
+
+    // k3
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies];
+
+    k_rhs(0.0,yp,k3, userData);
+
+    // k4
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      yp[ispecies] = y[ispecies] + h*k3[ispecies];
+
+    k_rhs(0.0,yp,k4, userData);
+
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+      y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0);
+
+  } // end for (int step...
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+//     f1 = dt*f(t,x)
+//     f2 = dt*f(t+ c20*dt,x + c21*f1)
+//     f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2)
+//     f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3)
+//     f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4)
+//     f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5)
+//
+//     fifth-order runge-kutta integration
+//        x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6
+//     fourth-order runge-kutta integration
+//        x  = x + a1*f1 + a3*f3 + a4*f4 + a5*f5
+
+template 
+  template 
+void FixRxKokkos::k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, VectorType& rwk, UserDataType& userData) const
+{
+   const double c21=0.25;
+   const double c31=0.09375;
+   const double c32=0.28125;
+   const double c41=0.87938097405553;
+   const double c42=-3.2771961766045;
+   const double c43=3.3208921256258;
+   const double c51=2.0324074074074;
+   const double c52=-8.0;
+   const double c53=7.1734892787524;
+   const double c54=-0.20589668615984;
+   const double c61=-0.2962962962963;
+   const double c62=2.0;
+   const double c63=-1.3816764132554;
+   const double c64=0.45297270955166;
+   const double c65=-0.275;
+   const double a1=0.11574074074074;
+   const double a3=0.54892787524366;
+   const double a4=0.5353313840156;
+   const double a5=-0.2;
+   const double b1=0.11851851851852;
+   const double b3=0.51898635477583;
+   const double b4=0.50613149034201;
+   const double b5=-0.18;
+   const double b6=0.036363636363636;
+
+   // local dependent variables (5 total)
+   VectorType& f1 = rwk;
+   VectorType  f2( &rwk[  neq] );
+   VectorType  f3( &rwk[2*neq] );
+   VectorType  f4( &rwk[3*neq] );
+   VectorType  f5( &rwk[4*neq] );
+   VectorType  f6( &rwk[5*neq] );
+
+   // scratch for the intermediate solution.
+   VectorType& ytmp = y_out;
+
+   // 1)
+   k_rhs (0.0, y, f1, userData);
+
+   for (int k = 0; k < neq; k++){
+      f1[k] *= h;
+      ytmp[k] = y[k] + c21 * f1[k];
+   }
+
+   // 2)
+   k_rhs(0.0, ytmp, f2, userData);
+
+   for (int k = 0; k < neq; k++){
+      f2[k] *= h;
+      ytmp[k] = y[k] + c31 * f1[k] + c32 * f2[k];
+   }
+
+   // 3)
+   k_rhs(0.0, ytmp, f3, userData);
+
+   for (int k = 0; k < neq; k++) {
+      f3[k] *= h;
+      ytmp[k] = y[k] + c41 * f1[k] + c42 * f2[k] + c43 * f3[k];
+   }
+
+   // 4)
+   k_rhs(0.0, ytmp, f4, userData);
+
+   for (int k = 0; k < neq; k++) {
+      f4[k] *= h;
+      ytmp[k] = y[k] + c51 * f1[k] + c52 * f2[k] + c53 * f3[k] + c54 * f4[k];
+   }
+
+   // 5)
+   k_rhs(0.0, ytmp, f5, userData);
+
+   for (int k = 0; k < neq; k++) {
+      f5[k] *= h;
+      ytmp[k] = y[k] + c61*f1[k] + c62*f2[k] + c63*f3[k] + c64*f4[k] + c65*f5[k];
+   }
+
+   // 6)
+   k_rhs(0.0, ytmp, f6, userData);
+
+   for (int k = 0; k < neq; k++)
+   {
+      //const double f6 = h * ydot[k];
+      f6[k] *= h;
+
+      // 5th-order solution.
+      const double r5 = b1*f1[k] + b3*f3[k] + b4*f4[k] + b5*f5[k] + b6*f6[k];
+
+      // 4th-order solution.
+      const double r4 = a1*f1[k] + a3*f3[k] + a4*f4[k] + a5*f5[k];
+
+      // Truncation error: difference between 4th and 5th-order solutions.
+      rwk[k] = fabs(r5 - r4);
+
+      // Update solution.
+    //y_out[k] = y[k] + r5; // Local extrapolation
+      y_out[k] = y[k] + r4;
+   }
+
+   return;
+}
+
+template 
+  template 
+int FixRxKokkos::k_rkf45_h0
+                    (const int neq, const double t, const double t_stop,
+                     const double hmin, const double hmax,
+                     double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const
+{
+   // Set lower and upper bounds on h0, and take geometric mean as first trial value.
+   // Exit with this value if the bounds cross each other.
+
+   // Adjust upper bound based on ydot ...
+   double hg = sqrt(hmin*hmax);
+
+   //if (hmax < hmin)
+   //{
+   //   h0 = hg;
+   //   return;
+   //}
+
+   // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1
+
+   VectorType& ydot  = rwk;
+   VectorType  y1    ( &ydot[  neq] );
+   VectorType  ydot1 ( &ydot[2*neq] );
+
+   const int max_iters = 10;
+   bool hnew_is_ok = false;
+   double hnew = hg;
+   int iter = 0;
+
+   // compute ydot at t=t0
+   k_rhs (t, y, ydot, userData);
+
+   while(1)
+   {
+      // Estimate y'' with finite-difference ...
+
+      for (int k = 0; k < neq; k++)
+         y1[k] = y[k] + hg * ydot[k];
+
+      // compute y' at t1
+      k_rhs (t + hg, y1, ydot1, userData);
+
+      // Compute WRMS norm of y''
+      double yddnrm = 0.0;
+      for (int k = 0; k < neq; k++){
+         double ydd = (ydot1[k] - ydot[k]) / hg;
+         double wterr = ydd / (relTol * fabs( y[k] ) + absTol);
+         yddnrm += wterr * wterr;
+      }
+
+      yddnrm = sqrt( yddnrm / double(neq) );
+
+      //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl;
+      //std::cout << "ydot " << ydot[neq-1] << std::endl;
+
+      // should we accept this?
+      if (hnew_is_ok || iter == max_iters){
+         hnew = hg;
+         //if (iter == max_iters)
+         //   fprintf(stderr, "ERROR_HIN_MAX_ITERS\n");
+         break;
+      }
+
+      // Get the new value of h ...
+      hnew = (yddnrm*hmax*hmax > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hmax);
+
+      // test the stopping conditions.
+      double hrat = hnew / hg;
+
+      // Accept this value ... the bias factor should bring it within range.
+      if ( (hrat > 0.5) && (hrat < 2.0) )
+         hnew_is_ok = true;
+
+      // If y'' is still bad after a few iterations, just accept h and give up.
+      if ( (iter > 1) && hrat > 2.0 ) {
+         hnew = hg;
+         hnew_is_ok = true;
+      }
+
+      //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax);
+
+      hg = hnew;
+      iter ++;
+   }
+
+   // bound and bias estimate
+   h0 = hnew * 0.5;
+   h0 = fmax(h0, hmin);
+   h0 = fmin(h0, hmax);
+   //printf("h0=%e, hmin=%e, hmax=%e\n", h0, hmin, hmax);
+
+   return (iter + 1);
+}
+
+template 
+  template 
+void FixRxKokkos::k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const
+{
+  // Rounding coefficient.
+  const double uround = DBL_EPSILON;
+
+  // Adaption limit (shrink or grow)
+  const double adaption_limit = 4.0;
+
+  // Safety factor on the adaption. very specific but not necessary .. 0.9 is common.
+  const double hsafe = 0.840896415;
+
+  // Time rounding factor.
+  const double tround = t_stop * uround;
+
+  // Counters for diagnostics.
+  int nst = 0; // # of steps (accepted)
+  int nit = 0; // # of iterations total
+  int nfe = 0; // # of RHS evaluations
+
+  // Min/Max step-size limits.
+  const double h_min = 100.0 * tround;
+  const double h_max = (minSteps > 0) ? t_stop / double(minSteps) : t_stop;
+
+  // Set the initial step-size. 0 forces an internal estimate ... stable Euler step size.
+  double h = (minSteps > 0) ? t_stop / double(minSteps) : 0.0;
+
+  double t = 0.0;
+
+  if (h < h_min){
+    //fprintf(stderr,"hin not implemented yet\n");
+    //exit(-1);
+    nfe = k_rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, userData);
+  }
+
+  //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h);
+
+  // Integrate until we reach the end time.
+  while (fabs(t - t_stop) > tround)
+  {
+    VectorType& yout = rwork;
+    VectorType  eout ( &yout[neq] );
+
+    // Take a trial step.
+    k_rkf45_step (neq, h, y, yout, eout, userData);
+
+    // Estimate the solution error.
+      // ... weighted 2-norm of the error.
+      double err2 = 0.0;
+      for (int k = 0; k < neq; k++){
+        const double wterr = eout[k] / (relTol * fabs( y[k] ) + absTol);
+        err2 += wterr * wterr;
+      }
+
+    double err = fmax( uround, sqrt( err2 / double(nspecies) ));
+
+    // Accept the solution?
+    if (err <= 1.0 || h <= h_min){
+      t += h;
+      nst++;
+
+      for (int k = 0; k < neq; k++)
+        y[k] = yout[k];
+    }
+
+    // Adjust h for the next step.
+    double hfac = hsafe * sqrt( sqrt( 1.0 / err ) );
+
+    // Limit the adaption.
+    hfac = fmax( hfac, 1.0 / adaption_limit );
+    hfac = fmin( hfac,       adaption_limit );
+
+    // Apply the adaption factor...
+    h *= hfac;
+
+    // Limit h.
+    h = fmin( h, h_max );
+    h = fmax( h, h_min );
+
+    // Stretch h if we're within 5% ... and we didn't just fail.
+    if (err <= 1.0 && (t + 1.05*h) > t_stop)
+      h = t_stop - t;
+
+    // And don't overshoot the end.
+    if (t + h > t_stop)
+      h = t_stop - t;
+
+    nit++;
+    nfe += 6;
+
+    if (maxIters && nit > maxIters){
+      //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop);
+      counter.nFails ++;
+      break;
+      // We should set an error here so that the solution is not used!
+    }
+
+  } // end while
+
+  counter.nSteps += nst;
+  counter.nIters += nit;
+  counter.nFuncs += nfe;
+
+  //printf("id= %d nst= %d nit= %d\n", id, nst, nit);
+}
+/* ---------------------------------------------------------------------- */
+
+//     f1 = dt*f(t,x)
+//     f2 = dt*f(t+ c20*dt,x + c21*f1)
+//     f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2)
+//     f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3)
+//     f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4)
+//     f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5)
+//
+//     fifth-order runge-kutta integration
+//        x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6
+//     fourth-order runge-kutta integration
+//        x  = x + a1*f1 + a3*f3 + a4*f4 + a5*f5
+
+template 
+void FixRxKokkos::rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], void* v_param) const
+{
+   const double c21=0.25;
+   const double c31=0.09375;
+   const double c32=0.28125;
+   const double c41=0.87938097405553;
+   const double c42=-3.2771961766045;
+   const double c43=3.3208921256258;
+   const double c51=2.0324074074074;
+   const double c52=-8.0;
+   const double c53=7.1734892787524;
+   const double c54=-0.20589668615984;
+   const double c61=-0.2962962962963;
+   const double c62=2.0;
+   const double c63=-1.3816764132554;
+   const double c64=0.45297270955166;
+   const double c65=-0.275;
+   const double a1=0.11574074074074;
+   const double a3=0.54892787524366;
+   const double a4=0.5353313840156;
+   const double a5=-0.2;
+   const double b1=0.11851851851852;
+   const double b3=0.51898635477583;
+   const double b4=0.50613149034201;
+   const double b5=-0.18;
+   const double b6=0.036363636363636;
+
+   // local dependent variables (5 total)
+   double* f1 = &rwk[    0];
+   double* f2 = &rwk[  neq];
+   double* f3 = &rwk[2*neq];
+   double* f4 = &rwk[3*neq];
+   double* f5 = &rwk[4*neq];
+   double* f6 = &rwk[5*neq];
+
+   // scratch for the intermediate solution.
+   //double* ytmp = &rwk[6*neq];
+   double* ytmp = y_out;
+
+   // 1)
+   rhs (0.0, y, f1, v_param);
+
+   for (int k = 0; k < neq; k++){
+      f1[k] *= h;
+      ytmp[k] = y[k] + c21 * f1[k];
+   }
+
+   // 2)
+   rhs(0.0, ytmp, f2, v_param);
+
+   for (int k = 0; k < neq; k++){
+      f2[k] *= h;
+      ytmp[k] = y[k] + c31 * f1[k] + c32 * f2[k];
+   }
+
+   // 3)
+   rhs(0.0, ytmp, f3, v_param);
+
+   for (int k = 0; k < neq; k++) {
+      f3[k] *= h;
+      ytmp[k] = y[k] + c41 * f1[k] + c42 * f2[k] + c43 * f3[k];
+   }
+
+   // 4)
+   rhs(0.0, ytmp, f4, v_param);
+
+   for (int k = 0; k < neq; k++) {
+      f4[k] *= h;
+      ytmp[k] = y[k] + c51 * f1[k] + c52 * f2[k] + c53 * f3[k] + c54 * f4[k];
+   }
+
+   // 5)
+   rhs(0.0, ytmp, f5, v_param);
+
+   for (int k = 0; k < neq; k++) {
+      f5[k] *= h;
+      ytmp[k] = y[k] + c61*f1[k] + c62*f2[k] + c63*f3[k] + c64*f4[k] + c65*f5[k];
+   }
+
+   // 6)
+   rhs(0.0, ytmp, f6, v_param);
+
+   for (int k = 0; k < neq; k++)
+   {
+      //const double f6 = h * ydot[k];
+      f6[k] *= h;
+
+      // 5th-order solution.
+      const double r5 = b1*f1[k] + b3*f3[k] + b4*f4[k] + b5*f5[k] + b6*f6[k];
+
+      // 4th-order solution.
+      const double r4 = a1*f1[k] + a3*f3[k] + a4*f4[k] + a5*f5[k];
+
+      // Truncation error: difference between 4th and 5th-order solutions.
+      rwk[k] = fabs(r5 - r4);
+
+      // Update solution.
+    //y_out[k] = y[k] + r5; // Local extrapolation
+      y_out[k] = y[k] + r4;
+   }
+
+   return;
+}
+
+template 
+int FixRxKokkos::rkf45_h0
+                    (const int neq, const double t, const double t_stop,
+                     const double hmin, const double hmax,
+                     double& h0, double y[], double rwk[], void* v_params) const
+{
+   // Set lower and upper bounds on h0, and take geometric mean as first trial value.
+   // Exit with this value if the bounds cross each other.
+
+   // Adjust upper bound based on ydot ...
+   double hg = sqrt(hmin*hmax);
+
+   //if (hmax < hmin)
+   //{
+   //   h0 = hg;
+   //   return;
+   //}
+
+   // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1
+
+   double *ydot  = rwk;
+   double *y1    = ydot + neq;
+   double *ydot1 = y1 + neq;
+
+   const int max_iters = 10;
+   bool hnew_is_ok = false;
+   double hnew = hg;
+   int iter = 0;
+
+   // compute ydot at t=t0
+   rhs (t, y, ydot, v_params);
+
+   while(1)
+   {
+      // Estimate y'' with finite-difference ...
+
+      for (int k = 0; k < neq; k++)
+         y1[k] = y[k] + hg * ydot[k];
+
+      // compute y' at t1
+      rhs (t + hg, y1, ydot1, v_params);
+
+      // Compute WRMS norm of y''
+      double yddnrm = 0.0;
+      for (int k = 0; k < neq; k++){
+         double ydd = (ydot1[k] - ydot[k]) / hg;
+         double wterr = ydd / (relTol * fabs( y[k] ) + absTol);
+         yddnrm += wterr * wterr;
+      }
+
+      yddnrm = sqrt( yddnrm / double(neq) );
+
+      //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl;
+      //std::cout << "ydot " << ydot[neq-1] << std::endl;
+
+      // should we accept this?
+      if (hnew_is_ok || iter == max_iters){
+         hnew = hg;
+         if (iter == max_iters)
+            fprintf(stderr, "ERROR_HIN_MAX_ITERS\n");
+         break;
+      }
+
+      // Get the new value of h ...
+      hnew = (yddnrm*hmax*hmax > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hmax);
+
+      // test the stopping conditions.
+      double hrat = hnew / hg;
+
+      // Accept this value ... the bias factor should bring it within range.
+      if ( (hrat > 0.5) && (hrat < 2.0) )
+         hnew_is_ok = true;
+
+      // If y'' is still bad after a few iterations, just accept h and give up.
+      if ( (iter > 1) && hrat > 2.0 ) {
+         hnew = hg;
+         hnew_is_ok = true;
+      }
+
+      //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax);
+
+      hg = hnew;
+      iter ++;
+   }
+
+   // bound and bias estimate
+   h0 = hnew * 0.5;
+   h0 = fmax(h0, hmin);
+   h0 = fmin(h0, hmax);
+   //printf("h0=%e, hmin=%e, hmax=%e\n", h0, hmin, hmax);
+
+   return (iter + 1);
+}
+
+template 
+void FixRxKokkos::rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_param, CounterType& counter) const
+{
+  // Rounding coefficient.
+  const double uround = DBL_EPSILON;
+
+  // Adaption limit (shrink or grow)
+  const double adaption_limit = 4.0;
+
+  // Safety factor on the adaption. very specific but not necessary .. 0.9 is common.
+  const double hsafe = 0.840896415;
+
+  // Time rounding factor.
+  const double tround = t_stop * uround;
+
+  // Counters for diagnostics.
+  int nst = 0; // # of steps (accepted)
+  int nit = 0; // # of iterations total
+  int nfe = 0; // # of RHS evaluations
+
+  // Min/Max step-size limits.
+  const double h_min = 100.0 * tround;
+  const double h_max = (minSteps > 0) ? t_stop / double(minSteps) : t_stop;
+
+  // Set the initial step-size. 0 forces an internal estimate ... stable Euler step size.
+  double h = (minSteps > 0) ? t_stop / double(minSteps) : 0.0;
+
+  double t = 0.0;
+
+  if (h < h_min){
+    //fprintf(stderr,"hin not implemented yet\n");
+    //exit(-1);
+    nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, v_param);
+  }
+
+  //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h);
+
+  // Integrate until we reach the end time.
+  while (fabs(t - t_stop) > tround){
+    double *yout = rwork;
+    double *eout = yout + neq;
+
+    // Take a trial step.
+    rkf45_step (neq, h, y, yout, eout, v_param);
+
+    // Estimate the solution error.
+      // ... weighted 2-norm of the error.
+      double err2 = 0.0;
+      for (int k = 0; k < neq; k++){
+        const double wterr = eout[k] / (relTol * fabs( y[k] ) + absTol);
+        err2 += wterr * wterr;
+      }
+
+    double err = fmax( uround, sqrt( err2 / double(nspecies) ));
+
+    // Accept the solution?
+    if (err <= 1.0 || h <= h_min){
+      t += h;
+      nst++;
+
+      for (int k = 0; k < neq; k++)
+        y[k] = yout[k];
+    }
+
+    // Adjust h for the next step.
+    double hfac = hsafe * sqrt( sqrt( 1.0 / err ) );
+
+    // Limit the adaption.
+    hfac = fmax( hfac, 1.0 / adaption_limit );
+    hfac = fmin( hfac,       adaption_limit );
+
+    // Apply the adaption factor...
+    h *= hfac;
+
+    // Limit h.
+    h = fmin( h, h_max );
+    h = fmax( h, h_min );
+
+    // Stretch h if we're within 5% ... and we didn't just fail.
+    if (err <= 1.0 && (t + 1.05*h) > t_stop)
+      h = t_stop - t;
+
+    // And don't overshoot the end.
+    if (t + h > t_stop)
+      h = t_stop - t;
+
+    nit++;
+    nfe += 6;
+
+    if (maxIters && nit > maxIters){
+      //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop);
+      counter.nFails ++;
+      break;
+      // We should set an error here so that the solution is not used!
+    }
+
+  } // end while
+
+  counter.nSteps += nst;
+  counter.nIters += nit;
+  counter.nFuncs += nfe;
+
+  //printf("id= %d nst= %d nit= %d\n", id, nst, nit);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+int FixRxKokkos::rhs(double t, const double *y, double *dydt, void *params) const
+{
+  // Use the sparse format instead.
+  if (useSparseKinetics)
+    return this->rhs_sparse( t, y, dydt, params);
+  else
+    return this->rhs_dense ( t, y, dydt, params);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+int FixRxKokkos::rhs_dense(double t, const double *y, double *dydt, void *params) const
+{
+  UserRHSData *userData = (UserRHSData *) params;
+
+  double *rxnRateLaw = userData->rxnRateLaw;
+  double *kFor       = userData->kFor;
+
+  //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms;
+  //const int nspecies = atom->nspecies_dpd;
+
+  for(int ispecies=0; ispecies
+int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, void *v_params) const
+{
+   UserRHSData *userData = (UserRHSData *) v_params;
+
+   //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms;
+
+   #define kFor         (userData->kFor)
+   #define kRev         (NULL)
+   #define rxnRateLaw   (userData->rxnRateLaw)
+   #define conc         (dydt)
+   #define maxReactants (this->sparseKinetics_maxReactants)
+   #define maxSpecies   (this->sparseKinetics_maxSpecies)
+   #define nuk          (this->d_kineticsData.nuk)
+   #define nu           (this->d_kineticsData.nu)
+   #define inu          (this->d_kineticsData.inu)
+   #define isIntegral(idx) ( SparseKinetics_enableIntegralReactions \
+                             && this->d_kineticsData.isIntegral(idx) )
+
+   for (int k = 0; k < nspecies; ++k)
+      conc[k] = y[k] / VDPD;
+
+   // Construct the reaction rate laws
+   for (int i = 0; i < nreactions; ++i)
+   {
+      double rxnRateLawForward;
+      if (isIntegral(i)){
+         rxnRateLawForward = kFor[i] * powint( conc[ nuk(i,0) ], inu(i,0) );
+         for (int kk = 1; kk < maxReactants; ++kk){
+            const int k = nuk(i,kk);
+            if (k == SparseKinetics_invalidIndex) break;
+            //if (k != SparseKinetics_invalidIndex)
+               rxnRateLawForward *= powint( conc[k], inu(i,kk) );
+         }
+      } else {
+         rxnRateLawForward = kFor[i] * pow( conc[ nuk(i,0) ], nu(i,0) );
+         for (int kk = 1; kk < maxReactants; ++kk){
+            const int k = nuk(i,kk);
+            if (k == SparseKinetics_invalidIndex) break;
+            //if (k != SparseKinetics_invalidIndex)
+               rxnRateLawForward *= pow( conc[k], nu(i,kk) );
+         }
+      }
+
+      rxnRateLaw[i] = rxnRateLawForward;
+   }
+
+   // Construct the reaction rates for each species from the
+   // Stoichiometric matrix and ROP vector.
+   for (int k = 0; k < nspecies; ++k)
+      dydt[k] = 0.0;
+
+   for (int i = 0; i < nreactions; ++i){
+      // Reactants ...
+      dydt[ nuk(i,0) ] -= nu(i,0) * rxnRateLaw[i];
+      for (int kk = 1; kk < maxReactants; ++kk){
+         const int k = nuk(i,kk);
+         if (k == SparseKinetics_invalidIndex) break;
+         //if (k != SparseKinetics_invalidIndex)
+            dydt[k] -= nu(i,kk) * rxnRateLaw[i];
+      }
+
+      // Products ...
+      dydt[ nuk(i,maxReactants) ] += nu(i,maxReactants) * rxnRateLaw[i];
+      for (int kk = maxReactants+1; kk < maxSpecies; ++kk){
+         const int k = nuk(i,kk);
+         if (k == SparseKinetics_invalidIndex) break;
+         //if (k != SparseKinetics_invalidIndex)
+            dydt[k] += nu(i,kk) * rxnRateLaw[i];
+      }
+   }
+
+   // Add in the volume factor to convert to the proper units.
+   for (int k = 0; k < nspecies; ++k)
+      dydt[k] *= VDPD;
+
+   #undef kFor
+   #undef kRev
+   #undef rxnRateLaw
+   #undef conc
+   #undef maxReactants
+   #undef maxSpecies
+   #undef nuk
+   #undef nu
+   #undef inu
+   #undef isIntegral
+   //#undef invalidIndex
+
+   return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+int FixRxKokkos::k_rhs(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const
+{
+  // Use the sparse format instead.
+  if (useSparseKinetics)
+    return this->k_rhs_sparse( t, y, dydt, userData);
+  else
+    return this->k_rhs_dense ( t, y, dydt, userData);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+int FixRxKokkos::k_rhs_dense(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const
+{
+  #define rxnRateLaw (userData.rxnRateLaw)
+  #define kFor       (userData.kFor      )
+
+  //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms;
+  //const int nspecies = atom->nspecies_dpd;
+
+  for(int ispecies=0; ispecies
+  template 
+int FixRxKokkos::k_rhs_sparse(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const
+{
+   #define kFor         (userData.kFor)
+   #define kRev         (NULL)
+   #define rxnRateLaw   (userData.rxnRateLaw)
+   #define conc         (dydt)
+   #define maxReactants (this->sparseKinetics_maxReactants)
+   #define maxSpecies   (this->sparseKinetics_maxSpecies)
+   #define nuk          (this->d_kineticsData.nuk)
+   #define nu           (this->d_kineticsData.nu)
+   #define inu          (this->d_kineticsData.inu)
+   #define isIntegral(idx) ( SparseKinetics_enableIntegralReactions \
+                             && this->d_kineticsData.isIntegral(idx) )
+
+   for (int k = 0; k < nspecies; ++k)
+      conc[k] = y[k] / VDPD;
+
+   // Construct the reaction rate laws
+   for (int i = 0; i < nreactions; ++i)
+   {
+      double rxnRateLawForward;
+      if (isIntegral(i)){
+         rxnRateLawForward = kFor[i] * powint( conc[ nuk(i,0) ], inu(i,0) );
+         for (int kk = 1; kk < maxReactants; ++kk){
+            const int k = nuk(i,kk);
+            if (k == SparseKinetics_invalidIndex) break;
+            //if (k != SparseKinetics_invalidIndex)
+               rxnRateLawForward *= powint( conc[k], inu(i,kk) );
+         }
+      } else {
+         rxnRateLawForward = kFor[i] * pow( conc[ nuk(i,0) ], nu(i,0) );
+         for (int kk = 1; kk < maxReactants; ++kk){
+            const int k = nuk(i,kk);
+            if (k == SparseKinetics_invalidIndex) break;
+            //if (k != SparseKinetics_invalidIndex)
+               rxnRateLawForward *= pow( conc[k], nu(i,kk) );
+         }
+      }
+
+      rxnRateLaw[i] = rxnRateLawForward;
+   }
+
+   // Construct the reaction rates for each species from the
+   // Stoichiometric matrix and ROP vector.
+   for (int k = 0; k < nspecies; ++k)
+      dydt[k] = 0.0;
+
+   for (int i = 0; i < nreactions; ++i){
+      // Reactants ...
+      dydt[ nuk(i,0) ] -= nu(i,0) * rxnRateLaw[i];
+      for (int kk = 1; kk < maxReactants; ++kk){
+         const int k = nuk(i,kk);
+         if (k == SparseKinetics_invalidIndex) break;
+         //if (k != SparseKinetics_invalidIndex)
+            dydt[k] -= nu(i,kk) * rxnRateLaw[i];
+      }
+
+      // Products ...
+      dydt[ nuk(i,maxReactants) ] += nu(i,maxReactants) * rxnRateLaw[i];
+      for (int kk = maxReactants+1; kk < maxSpecies; ++kk){
+         const int k = nuk(i,kk);
+         if (k == SparseKinetics_invalidIndex) break;
+         //if (k != SparseKinetics_invalidIndex)
+            dydt[k] += nu(i,kk) * rxnRateLaw[i];
+      }
+   }
+
+   // Add in the volume factor to convert to the proper units.
+   for (int k = 0; k < nspecies; ++k)
+      dydt[k] *= VDPD;
+
+   #undef kFor
+   #undef kRev
+   #undef rxnRateLaw
+   #undef conc
+   #undef maxReactants
+   #undef maxSpecies
+   #undef nuk
+   #undef nu
+   #undef inu
+   #undef isIntegral
+   //#undef invalidIndex
+
+   return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+/*template 
+  template 
+    KOKKOS_INLINE_FUNCTION
+void FixRxKokkos::operator()(SolverType, const int &i) const
+{
+  if (atom->mask[i] & groupbit)
+  {
+    double *rwork = new double[8*nspecies];
+
+    UserRHSData userData;
+    userData.kFor = new double[nreactions];
+    userData.rxnRateLaw = new double[nreactions];
+
+    int ode_counter[4] = { 0 };
+
+    const double theta = (localTempFlag) ? dpdThetaLocal[i] : atom->dpdTheta[i];
+
+    //Compute the reaction rate constants
+    for (int irxn = 0; irxn < nreactions; irxn++)
+    {
+      if (SolverType::setToZero)
+        userData.kFor[irxn] = 0.0;
+      else
+        userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta);
+    }
+
+    if (odeIntegrationFlag == ODE_LAMMPS_RK4)
+      rk4(i, rwork, &userData);
+    else if (odeIntegrationFlag == ODE_LAMMPS_RKF45)
+      rkf45(i, rwork, &userData, ode_counter);
+
+    delete [] rwork;
+    delete [] userData.kFor;
+    delete [] userData.rxnRateLaw;
+  }
+} */
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::create_kinetics_data(void)
+{
+  //printf("Inside FixRxKokkos::create_kinetics_data\n");
+
+  memoryKK->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr");
+  memoryKK->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr");
+  memoryKK->create_kokkos( d_kineticsData.Ea, h_kineticsData.Ea, nreactions, "KineticsType::Ea");
+
+  for (int i = 0; i < nreactions; ++i)
+  {
+    h_kineticsData.Arr[i]  = Arr[i];
+    h_kineticsData.nArr[i] = nArr[i];
+    h_kineticsData.Ea[i]   = Ea[i];
+  }
+
+  Kokkos::deep_copy( d_kineticsData.Arr, h_kineticsData.Arr );
+  Kokkos::deep_copy( d_kineticsData.nArr, h_kineticsData.nArr );
+  Kokkos::deep_copy( d_kineticsData.Ea, h_kineticsData.Ea );
+
+  if (useSparseKinetics)
+  {
+
+    memoryKK->create_kokkos( d_kineticsData.nu , h_kineticsData.nu , nreactions, sparseKinetics_maxSpecies, "KineticsType::nu");
+    memoryKK->create_kokkos( d_kineticsData.nuk, h_kineticsData.nuk, nreactions, sparseKinetics_maxSpecies, "KineticsType::nuk");
+
+    for (int i = 0; i < nreactions; ++i)
+      for (int k = 0; k < sparseKinetics_maxSpecies; ++k)
+      {
+        h_kineticsData.nu (i,k) = sparseKinetics_nu [i][k];
+        h_kineticsData.nuk(i,k) = sparseKinetics_nuk[i][k];
+      }
+
+    Kokkos::deep_copy( d_kineticsData.nu, h_kineticsData.nu );
+    Kokkos::deep_copy( d_kineticsData.nuk, h_kineticsData.nuk );
+
+    if (SparseKinetics_enableIntegralReactions)
+    {
+      memoryKK->create_kokkos( d_kineticsData.inu, h_kineticsData.inu, nreactions, sparseKinetics_maxSpecies, "KineticsType::inu");
+      memoryKK->create_kokkos( d_kineticsData.isIntegral, h_kineticsData.isIntegral, nreactions, "KineticsType::isIntegral");
+
+      for (int i = 0; i < nreactions; ++i)
+      {
+        h_kineticsData.isIntegral(i) = sparseKinetics_isIntegralReaction[i];
+
+        for (int k = 0; k < sparseKinetics_maxSpecies; ++k)
+          h_kineticsData.inu(i,k) = sparseKinetics_inu[i][k];
+      }
+
+      Kokkos::deep_copy( d_kineticsData.inu, h_kineticsData.inu );
+      Kokkos::deep_copy( d_kineticsData.isIntegral, h_kineticsData.isIntegral );
+    }
+  }
+
+  //else
+  //{
+
+    // Dense option
+    memoryKK->create_kokkos( d_kineticsData.stoich, h_kineticsData.stoich, nreactions, nspecies, "KineticsType::stoich");
+    memoryKK->create_kokkos( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants");
+    memoryKK->create_kokkos( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts");
+
+    for (int i = 0; i < nreactions; ++i)
+      for (int k = 0; k < nspecies; ++k)
+      {
+        h_kineticsData.stoich(i,k) = stoich[i][k];
+        h_kineticsData.stoichReactants(i,k) = stoichReactants[i][k];
+        h_kineticsData.stoichProducts(i,k) = stoichProducts[i][k];
+      }
+
+    Kokkos::deep_copy( d_kineticsData.stoich, h_kineticsData.stoich );
+    Kokkos::deep_copy( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants );
+    Kokkos::deep_copy( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts );
+
+  //}
+
+  update_kinetics_data = false;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::setup_pre_force(int vflag)
+{
+  //printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag);
+
+  if (my_restartFlag)
+    my_restartFlag = 0;
+  else
+    this->solve_reactions( vflag, false );
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::pre_force(int vflag)
+{
+  //printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag);
+
+  this->solve_reactions( vflag, true );
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  KOKKOS_INLINE_FUNCTION
+void FixRxKokkos::operator()(Tag_FixRxKokkos_zeroCounterViews, const int& i) const
+{
+  d_diagnosticCounterPerODEnSteps(i) = 0;
+  d_diagnosticCounterPerODEnFuncs(i) = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+  KOKKOS_INLINE_FUNCTION
+void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystems, const int& i, CounterType& counter) const
+{
+  if (d_mask(i) & groupbit)
+  {
+    StridedArrayType y( d_scratchSpace.ptr_on_device() + scratchSpaceSize * i );
+    StridedArrayType rwork( &y[nspecies] );
+
+    UserRHSDataKokkos<1> userData;
+    userData.kFor.m_data = &( rwork[7*nspecies] );
+    userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] );
+
+    CounterType counter_i;
+
+    const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i);
+
+    //Compute the reaction rate constants
+    for (int irxn = 0; irxn < nreactions; irxn++)
+    {
+      if (ZERO_RATES)
+        userData.kFor[irxn] = 0.0;
+      else
+      {
+        userData.kFor[irxn] = d_kineticsData.Arr(irxn) *
+                               pow(theta, d_kineticsData.nArr(irxn)) *
+                               exp(-d_kineticsData.Ea(irxn) / boltz / theta);
+      }
+    }
+
+    // Update ConcOld and initialize the ODE solution vector y[].
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+    {
+      const double tmp = d_dvector(ispecies, i);
+      d_dvector(ispecies+nspecies, i) = tmp;
+      y[ispecies] = tmp;
+    }
+
+    // Solver the ODE system.
+    if (odeIntegrationFlag == ODE_LAMMPS_RK4)
+    {
+      k_rk4(t_stop, y, rwork, userData);
+    }
+    else if (odeIntegrationFlag == ODE_LAMMPS_RKF45)
+    {
+      k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i);
+
+      if (diagnosticFrequency == 1)
+      {
+        d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps;
+        d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs;
+      }
+    }
+
+    // Store the solution back in dvector.
+    for (int ispecies = 0; ispecies < nspecies; ispecies++)
+    {
+      if (y[ispecies] < -1.0e-10)
+      {
+        //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10");
+        k_error_flag.template view()() = 2;
+        // This should be an atomic update.
+      }
+      else if (y[ispecies] < MY_EPSILON)
+        y[ispecies] = 0.0;
+
+      d_dvector(ispecies,i) = y[ispecies];
+    }
+
+    // Update the iteration statistics counter. Is this unique for each iteration?
+    counter += counter_i;
+
+  } // if
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::solve_reactions(const int vflag, const bool isPreForce)
+{
+  //printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false");
+
+  copymode = 1;
+
+  if (update_kinetics_data)
+    create_kinetics_data();
+
+  TimerType timer_start = getTimeStamp();
+
+  //const int nlocal = atom->nlocal;
+  this->nlocal = atom->nlocal;
+  const int nghost = atom->nghost;
+  const int newton_pair = force->newton_pair;
+
+  // Set the forward rates to zero if acting as setup_pre_force.
+  const bool setRatesToZero = (isPreForce == false);
+
+  if (localTempFlag)
+  {
+    const int count = nlocal + (newton_pair ? nghost : 0);
+
+    if (count > k_dpdThetaLocal.template view().dimension_0()) {
+      memoryKK->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal);
+      memoryKK->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal");
+      this->d_dpdThetaLocal = k_dpdThetaLocal.template view();
+      this->h_dpdThetaLocal = k_dpdThetaLocal.h_view;
+    }
+
+    const int neighflag = lmp->kokkos->neighflag;
+
+#define _template_switch(_wtflag, _localTempFlag) { \
+       if (neighflag == HALF) \
+          if (newton_pair) \
+             computeLocalTemperature<_wtflag, _localTempFlag, true , HALF> (); \
+          else \
+             computeLocalTemperature<_wtflag, _localTempFlag, false, HALF> (); \
+       else if (neighflag == HALFTHREAD) \
+          if (newton_pair) \
+             computeLocalTemperature<_wtflag, _localTempFlag, true , HALFTHREAD> (); \
+          else \
+             computeLocalTemperature<_wtflag, _localTempFlag, false, HALFTHREAD> (); \
+       else if (neighflag == FULL) \
+          if (newton_pair) \
+             computeLocalTemperature<_wtflag, _localTempFlag, true , FULL> (); \
+          else \
+             computeLocalTemperature<_wtflag, _localTempFlag, false, FULL> (); \
+    }
+
+    // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC?
+    if (localTempFlag == HARMONIC) {
+       _template_switch(LUCY, HARMONIC)
+    }
+    else {
+       _template_switch(LUCY, NONE)
+    }
+#undef _template_switch
+  }
+
+  TimerType timer_localTemperature = getTimeStamp();
+
+  // Total counters from the ODE solvers.
+  CounterType TotalCounters;
+
+  // Set data needed in the operators.
+  // ...
+
+  // Local references to the atomKK objects.
+  //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); 
+  //typename ArrayTypes::t_float_2d  d_dvector  = atomKK->k_dvector.view();
+  //typename ArrayTypes::t_int_1d    d_mask     = atomKK->k_mask.view();
+  this->d_dpdTheta = atomKK->k_dpdTheta.view(); 
+  this->d_dvector  = atomKK->k_dvector.view();
+  this->d_mask     = atomKK->k_mask.view();
+
+  // Get up-to-date data.
+  atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK );
+
+  // Set some constants outside of the parallel_for
+  //const double boltz = force->boltz;
+  //const double t_stop = update->dt; // DPD time-step and integration length.
+  this->boltz = force->boltz;
+  this->t_stop = update->dt; // DPD time-step and integration length.
+
+  // Average DPD volume. Used in the RHS function.
+  this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms;
+
+  if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1)
+  {
+    memoryKK->create_kokkos (k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps, nlocal, "FixRxKokkos::diagnosticCounterPerODEnSteps");
+    memoryKK->create_kokkos (k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs, nlocal, "FixRxKokkos::diagnosticCounterPerODEnFuncs");
+
+    d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.template view();
+    d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.template view();
+
+    Kokkos::parallel_for ( Kokkos::RangePolicy(0,nlocal), *this);
+    //Kokkos::parallel_for ( nlocal,
+    //      LAMMPS_LAMBDA(const int i)
+    //      {
+    //         d_diagnosticCounterPerODEnSteps(i) = 0;
+    //         d_diagnosticCounterPerODEnFuncs(i) = 0;
+    //      }
+    //   );
+  }
+
+  // Error flag for any failures.
+  //DAT::tdual_int_scalar k_error_flag("pair:error_flag");
+
+  // Initialize and sync the device flag.
+  k_error_flag.h_view() = 0;
+  k_error_flag.template modify();
+  k_error_flag.template sync();
+
+  // Create scratch array space.
+  //const size_t scratchSpaceSize = (8*nspecies + 2*nreactions);
+  this->scratchSpaceSize = (8*nspecies + 2*nreactions);
+  //double *scratchSpace = new double[ scratchSpaceSize * nlocal ];
+
+  //typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal);
+  if (nlocal*scratchSpaceSize > d_scratchSpace.dimension_0()) {
+    memoryKK->destroy_kokkos (d_scratchSpace);
+    memoryKK->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace");
+  }
+
+#if 0
+  Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter)
+    {
+      if (d_mask(i) & groupbit)
+      {
+        //double *y = new double[8*nspecies];
+        //double *rwork = y + nspecies;
+
+        //StridedArrayType _y( y );
+        //StridedArrayType _rwork( rwork );
+
+        StridedArrayType y( d_scratchSpace.ptr_on_device() + scratchSpaceSize * i );
+        StridedArrayType rwork( &y[nspecies] );
+
+        //UserRHSData userData;
+        //userData.kFor = new double[nreactions];
+        //userData.rxnRateLaw = new double[nreactions];
+
+        //UserRHSDataKokkos<1> userDataKokkos;
+        //userDataKokkos.kFor.m_data = userData.kFor;
+        //userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw;
+
+        UserRHSDataKokkos<1> userData;
+        userData.kFor.m_data = &( rwork[7*nspecies] );
+        userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] );
+
+        CounterType counter_i;
+
+        const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i);
+
+        //Compute the reaction rate constants
+        for (int irxn = 0; irxn < nreactions; irxn++)
+        {
+          if (setRatesToZero)
+            userData.kFor[irxn] = 0.0;
+          else
+          {
+            userData.kFor[irxn] = d_kineticsData.Arr(irxn) *
+                                   pow(theta, d_kineticsData.nArr(irxn)) *
+                                   exp(-d_kineticsData.Ea(irxn) / boltz / theta);
+          }
+        }
+
+        // Update ConcOld and initialize the ODE solution vector y[].
+        for (int ispecies = 0; ispecies < nspecies; ispecies++)
+        {
+          const double tmp = d_dvector(ispecies, i);
+          d_dvector(ispecies+nspecies, i) = tmp;
+          y[ispecies] = tmp;
+        }
+
+        // Solver the ODE system.
+        if (odeIntegrationFlag == ODE_LAMMPS_RK4)
+        {
+          k_rk4(t_stop, y, rwork, userData);
+        }
+        else if (odeIntegrationFlag == ODE_LAMMPS_RKF45)
+        {
+          k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i);
+
+          if (diagnosticFrequency == 1)
+          {
+            d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps;
+            d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs;
+          }
+        }
+
+        // Store the solution back in dvector.
+        for (int ispecies = 0; ispecies < nspecies; ispecies++)
+        {
+          if (y[ispecies] < -1.0e-10)
+          {
+            //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10");
+            k_error_flag.template view()() = 2;
+            // This should be an atomic update.
+          }
+          else if (y[ispecies] < MY_EPSILON)
+            y[ispecies] = 0.0;
+
+          d_dvector(ispecies,i) = y[ispecies];
+        }
+
+        //delete [] y;
+        //delete [] userData.kFor;
+        //delete [] userData.rxnRateLaw;
+
+        // Update the iteration statistics counter. Is this unique for each iteration?
+        counter += counter_i;
+
+      } // if
+    } // parallel_for lambda-body
+
+    , TotalCounters // reduction value for all iterations.
+  );
+#else
+  if (setRatesToZero)
+    Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters);
+  else
+    Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters);
+#endif
+
+  TimerType timer_ODE = getTimeStamp();
+
+  // Check the error flag for any failures.
+  k_error_flag.template modify();
+  k_error_flag.template sync();
+  if (k_error_flag.h_view() == 2)
+    error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10");
+
+  // Signal that dvector has been modified on this execution space.
+  atomKK->modified( execution_space, DVECTOR_MASK );
+
+  // Communicate the updated species data to all nodes
+  atomKK->sync ( Host, DVECTOR_MASK );
+
+  comm->forward_comm_fix(this);
+
+  atomKK->modified ( Host, DVECTOR_MASK );
+
+  TimerType timer_stop = getTimeStamp();
+
+  double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE);
+
+  //printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me,
+  //                       getElapsedTime(timer_start, timer_stop),
+  //                       getElapsedTime(timer_start, timer_localTemperature),
+  //                       getElapsedTime(timer_localTemperature, timer_ODE),
+  //                       getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps);
+
+  // Warn the user if a failure was detected in the ODE solver.
+  if (TotalCounters.nFails > 0){
+    char sbuf[128];
+    sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", TotalCounters.nFails);
+    error->warning(FLERR, sbuf);
+  }
+
+  // Compute and report ODE diagnostics, if requested.
+  if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0)
+  {
+    // Update the counters.
+    diagnosticCounter[StepSum] += TotalCounters.nSteps;
+    diagnosticCounter[FuncSum] += TotalCounters.nFuncs;
+    diagnosticCounter[TimeSum] += time_ODE;
+    diagnosticCounter[AtomSum] += nlocal;
+    diagnosticCounter[numDiagnosticCounters-1] ++;
+
+    if ( (diagnosticFrequency > 0 &&
+               ((update->ntimestep - update->firststep) % diagnosticFrequency) == 0) ||
+         (diagnosticFrequency < 0 && update->ntimestep == update->laststep) )
+      this->odeDiagnostics();
+  }
+
+  copymode = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::odeDiagnostics(void)
+{
+  TimerType timer_start = getTimeStamp();
+
+  // Compute:
+  // 1) Average # of ODE integrator steps and RHS evaluations per atom globally.
+  // 2) RMS     # of  ...
+  // 3) Average # of ODE steps and RHS evaluations per MPI task.
+  // 4) RMS     # of ODE steps and RHS evaluations per MPI task.
+  // 5) MAX     # of ODE steps and RHS evaluations per MPI task.
+  //
+  // ... 1,2 are for ODE control diagnostics.
+  // ... 3-5 are for load balancing diagnostics.
+  //
+  // To do this, we'll need to
+  // a) Allreduce (sum) the sum of nSteps / nFuncs. Dividing by atom->natoms
+  //    gives the avg # of steps/funcs per atom globally.
+  // b) Reduce (sum) to root the sum of squares of the differences.
+  //    i) Sum_i (steps_i - avg_steps_global)^2
+  //   ii) Sum_i (funcs_i - avg_funcs_global)^2
+  //  iii) (avg_steps_local - avg_steps_global)^2
+  //   iv) (avg_funcs_local - avg_funcs_global)^2
+
+  const int numCounters = numDiagnosticCounters-1;
+
+  // # of time-steps for averaging.
+  const int nTimes = this->diagnosticCounter[numDiagnosticCounters-1];
+
+  // # of ODE's per time-step (on average).
+  //const int nODEs  = this->diagnosticCounter[AtomSum] / nTimes;
+
+  // Sum up the sums from each task.
+  double sums[numCounters];
+  double my_vals[numCounters];
+  double max_per_proc[numCounters];
+  double min_per_proc[numCounters];
+
+  // Compute counters per dpd time-step.
+  for (int i = 0; i < numCounters; ++i){
+    my_vals[i] = this->diagnosticCounter[i] / nTimes;
+    //printf("my sum[%d] = %f %d\n", i, my_vals[i], comm->me);
+  }
+
+  MPI_Allreduce (my_vals, sums, numCounters, MPI_DOUBLE, MPI_SUM, world);
+
+  MPI_Reduce (my_vals, max_per_proc, numCounters, MPI_DOUBLE, MPI_MAX, 0, world);
+  MPI_Reduce (my_vals, min_per_proc, numCounters, MPI_DOUBLE, MPI_MIN, 0, world);
+
+  const double nODEs = sums[numCounters-1];
+
+  double avg_per_atom[numCounters], avg_per_proc[numCounters];
+
+  // Averages per-ODE and per-proc per time-step.
+  for (int i = 0; i < numCounters; ++i){
+    avg_per_atom[i] = sums[i] / nODEs;
+    avg_per_proc[i] = sums[i] / comm->nprocs;
+  }
+
+  // Sum up the differences from each task.
+  double sum_sq[2*numCounters];
+  double my_sum_sq[2*numCounters];
+  for (int i = 0; i < numCounters; ++i){
+    double diff_i = my_vals[i] - avg_per_proc[i];
+    my_sum_sq[i] = diff_i * diff_i;
+  }
+
+  double max_per_ODE[numCounters], min_per_ODE[numCounters];
+
+  // Process the per-ODE RMS of the # of steps/funcs
+  if (diagnosticFrequency == 1)
+  {
+    h_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.h_view;
+    h_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.h_view;
+
+    Kokkos::deep_copy( h_diagnosticCounterPerODEnSteps, d_diagnosticCounterPerODEnSteps );
+    Kokkos::deep_copy( h_diagnosticCounterPerODEnFuncs, d_diagnosticCounterPerODEnFuncs );
+
+    double my_max[numCounters], my_min[numCounters];
+
+    //const int nlocal = atom->nlocal;
+    nlocal = atom->nlocal;
+    HAT::t_int_1d h_mask = atomKK->k_mask.h_view;
+
+    for (int i = 0; i < numCounters; ++i)
+    {
+      my_sum_sq[i+numCounters] = 0;
+      my_max[i] = 0;
+      my_min[i] = DBL_MAX;
+    }
+
+    for (int j = 0; j < nlocal; ++j)
+      if (h_mask(j) & groupbit)
+      {
+        int nSteps = h_diagnosticCounterPerODEnSteps(j);
+        double diff_nSteps = double( nSteps ) - avg_per_atom[StepSum];
+        my_sum_sq[StepSum+numCounters] += diff_nSteps*diff_nSteps;
+        my_max[StepSum] = std::max( my_max[StepSum], (double)nSteps );
+        my_min[StepSum] = std::min( my_min[StepSum], (double)nSteps );
+
+        int nFuncs = h_diagnosticCounterPerODEnFuncs(j);
+        double diff_nFuncs = double( nFuncs ) - avg_per_atom[FuncSum];
+        my_sum_sq[FuncSum+numCounters] += diff_nFuncs*diff_nFuncs;
+
+        my_max[FuncSum] = std::max( my_max[FuncSum], (double)nFuncs );
+        my_min[FuncSum] = std::min( my_min[FuncSum], (double)nFuncs );
+      }
+
+    memoryKK->destroy_kokkos( k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps );
+    memoryKK->destroy_kokkos( k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs );
+
+    MPI_Reduce (my_sum_sq, sum_sq, 2*numCounters, MPI_DOUBLE, MPI_SUM, 0, world);
+
+    MPI_Reduce (my_max, max_per_ODE, numCounters, MPI_DOUBLE, MPI_MAX, 0, world);
+    MPI_Reduce (my_min, min_per_ODE, numCounters, MPI_DOUBLE, MPI_MIN, 0, world);
+  }
+  else
+    MPI_Reduce (my_sum_sq, sum_sq, numCounters, MPI_DOUBLE, MPI_SUM, 0, world);
+
+  TimerType timer_stop = getTimeStamp();
+  double time_local = getElapsedTime( timer_start, timer_stop );
+
+  if (comm->me == 0){
+    char smesg[128];
+
+#define print_mesg(smesg) {\
+    if (screen)  fprintf(screen,"%s\n", smesg); \
+    if (logfile) fprintf(logfile,"%s\n", smesg); }
+
+    sprintf(smesg, "FixRX::ODE Diagnostics:  # of iters  |# of rhs evals| run-time (sec) | # atoms");
+    print_mesg(smesg);
+
+    sprintf(smesg, "         AVG per ODE  : %-12.5g | %-12.5g | %-12.5g", avg_per_atom[0], avg_per_atom[1], avg_per_atom[2]);
+    print_mesg(smesg);
+
+    // only valid for single time-step!
+    if (diagnosticFrequency == 1){
+      double rms_per_ODE[numCounters];
+      for (int i = 0; i < numCounters; ++i)
+        rms_per_ODE[i] = sqrt( sum_sq[i+numCounters] / nODEs );
+
+      sprintf(smesg, "         RMS per ODE  : %-12.5g | %-12.5g ", rms_per_ODE[0], rms_per_ODE[1]);
+      print_mesg(smesg);
+
+      sprintf(smesg, "         MAX per ODE  : %-12.5g | %-12.5g ", max_per_ODE[0], max_per_ODE[1]);
+      print_mesg(smesg);
+
+      sprintf(smesg, "         MIN per ODE  : %-12.5g | %-12.5g ", min_per_ODE[0], min_per_ODE[1]);
+      print_mesg(smesg);
+    }
+
+    sprintf(smesg, "         AVG per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", avg_per_proc[StepSum], avg_per_proc[FuncSum], avg_per_proc[TimeSum], avg_per_proc[AtomSum]);
+    print_mesg(smesg);
+
+    if (comm->nprocs > 1){
+      double rms_per_proc[numCounters];
+      for (int i = 0; i < numCounters; ++i)
+        rms_per_proc[i] = sqrt( sum_sq[i] / comm->nprocs );
+
+      sprintf(smesg, "         RMS per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2], rms_per_proc[AtomSum]);
+      print_mesg(smesg);
+
+      sprintf(smesg, "         MAX per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2], max_per_proc[AtomSum]);
+      print_mesg(smesg);
+
+      sprintf(smesg, "         MIN per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2], min_per_proc[AtomSum]);
+      print_mesg(smesg);
+    }
+
+    sprintf(smesg, "  AVG'd over %d time-steps", nTimes);
+    print_mesg(smesg);
+    sprintf(smesg, "  AVG'ing took %g sec", time_local);
+    print_mesg(smesg);
+
+#undef print_mesg
+
+  }
+
+  // Reset the counters.
+  for (int i = 0; i < numDiagnosticCounters; ++i)
+    diagnosticCounter[i] = 0;
+
+  return;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  KOKKOS_INLINE_FUNCTION
+void FixRxKokkos::operator()(Tag_FixRxKokkos_zeroTemperatureViews, const int& i) const
+{
+  d_sumWeights(i) = 0.0;
+  d_dpdThetaLocal(i) = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+  KOKKOS_INLINE_FUNCTION
+void FixRxKokkos::operator()(Tag_FixRxKokkos_firstPairOperator, const int& ii) const
+{
+  // Create an atomic view of sumWeights and dpdThetaLocal. Only needed
+  // for Half/thread scenarios.
+  typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
+
+  AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal;
+  AtomicViewType a_sumWeights    = d_sumWeights;
+
+  // Local scalar accumulators.
+  double i_dpdThetaLocal = 0.0;
+  double i_sumWeights    = 0.0;
+
+  const int i = d_ilist(ii);
+ 
+  const double xtmp = d_x(i,0);
+  const double ytmp = d_x(i,1);
+  const double ztmp = d_x(i,2);
+  const int itype = d_type(i);
+
+  const int jnum = d_numneigh(i);
+
+  for (int jj = 0; jj < jnum; jj++)
+  {
+    const int j = (d_neighbors(i,jj) & NEIGHMASK);
+    const int jtype = d_type(j);
+
+    const double delx = xtmp - d_x(j,0);
+    const double dely = ytmp - d_x(j,1);
+    const double delz = ztmp - d_x(j,2);
+    const double rsq = delx*delx + dely*dely + delz*delz;
+
+    const double cutsq_ij = d_cutsq(itype,jtype);
+
+    if (rsq < cutsq_ij)
+    {
+      const double rcut = sqrt( cutsq_ij );
+      double rij = sqrt(rsq);
+      double ratio = rij/rcut;
+
+      double wij = 0.0;
+
+      // Lucy's Weight Function
+      if (WT_FLAG == LUCY)
+      {
+        wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio);
+        i_dpdThetaLocal += wij / d_dpdTheta(j);
+        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+          a_dpdThetaLocal(j) += wij / d_dpdTheta(i);
+      }
+
+      i_sumWeights += wij;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+        a_sumWeights(j) += wij;
+    }
+  }
+
+  // Update, don't assign, the array value (because another iteration may have hit it).
+  a_dpdThetaLocal(i) += i_dpdThetaLocal;
+  a_sumWeights(i) += i_sumWeights;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+  KOKKOS_INLINE_FUNCTION
+void FixRxKokkos::operator()(Tag_FixRxKokkos_2ndPairOperator, const int& i) const
+{
+  double wij = 0.0;
+
+  // Lucy Weight Function
+  if (WT_FLAG == LUCY)
+  {
+    wij = 1.0;
+    d_dpdThetaLocal(i) += wij / d_dpdTheta(i);
+  }
+  d_sumWeights(i) += wij;
+
+  // Normalized local temperature
+  d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i);
+
+  if (LOCAL_TEMP_FLAG == HARMONIC)
+    d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+  template 
+void FixRxKokkos::computeLocalTemperature()
+{
+  //typename ArrayTypes::t_x_array_randomread d_x        = atomKK->k_x.view();
+  //typename ArrayTypes::t_int_1d_randomread  d_type     = atomKK->k_type.view();
+  //typename ArrayTypes::t_efloat_1d          d_dpdTheta = atomKK->k_dpdTheta.view(); 
+  d_x        = atomKK->k_x.view();
+  d_type     = atomKK->k_type.view();
+  d_dpdTheta = atomKK->k_dpdTheta.view(); 
+
+  atomKK->sync(execution_space, X_MASK | TYPE_MASK | DPDTHETA_MASK );
+
+  //const int nlocal = atom->nlocal;
+  nlocal = atom->nlocal;
+  const int nghost = atom->nghost;
+
+  //printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost);
+
+  // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now.
+  //pairDPDEKK->k_cutsq.template sync();
+  //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::tdual_ffloat_2d k_cutsq;
+  //typename ArrayTypes::t_ffloat_2d     d_cutsq;
+  //double **h_cutsq;
+
+  {
+    const int ntypes = atom->ntypes;
+
+    //memoryKK->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq");
+    if (ntypes+1 > k_cutsq.dimension_0()) {
+      memoryKK->destroy_kokkos (k_cutsq);
+      memoryKK->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq");
+      d_cutsq = k_cutsq.template view();
+    }
+
+    for (int i = 1; i <= ntypes; ++i)
+      for (int j = i; j <= ntypes; ++j)
+      {
+        k_cutsq.h_view(i,j) = pairDPDE->cutsq[i][j];
+        k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);
+      }
+
+    k_cutsq.template modify();
+    k_cutsq.template sync();
+  }
+
+  // Initialize the local temperature weight array
+  int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0);
+
+  //memoryKK->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
+  if (sumWeightsCt > k_sumWeights.template view().dimension_0()) {
+    memoryKK->destroy_kokkos(k_sumWeights, sumWeights);
+    memoryKK->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
+    d_sumWeights = k_sumWeights.template view();
+    h_sumWeights = k_sumWeights.h_view;
+  }
+
+  // Initialize the accumulator to zero ...
+  //Kokkos::parallel_for (sumWeightsCt,
+  //      LAMMPS_LAMBDA(const int i)
+  //      {
+  //         d_sumWeights(i) = 0.0;
+  //      }
+  //   );
+
+  Kokkos::parallel_for (Kokkos::RangePolicy(0, sumWeightsCt), *this);
+
+  // Local list views. (This isn't working!)
+  NeighListKokkos* k_list = static_cast*>(list);
+  if (not(list->kokkos))
+     error->one(FLERR,"list is not a Kokkos list\n");
+
+  //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors;
+  //typename ArrayTypes::t_int_1d       d_ilist     = k_list->d_ilist;
+  //typename ArrayTypes::t_int_1d       d_numneigh  = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist     = k_list->d_ilist;
+  d_numneigh  = k_list->d_numneigh;
+
+  const int inum = list->inum;
+
+  // loop over neighbors of my atoms
+#if 0
+  Kokkos::parallel_for ( inum,
+        LAMMPS_LAMBDA(const int ii)
+        {
+          // Create an atomic view of sumWeights and dpdThetaLocal. Only needed
+          // for Half/thread scenarios.
+          //typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
+          typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType;
+
+          AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal;
+          AtomicViewType a_sumWeights    = d_sumWeights;
+
+          // Local scalar accumulators.
+          double i_dpdThetaLocal = 0.0;
+          double i_sumWeights    = 0.0;
+
+          const int i = d_ilist(ii);
+ 
+          const double xtmp = d_x(i,0);
+          const double ytmp = d_x(i,1);
+          const double ztmp = d_x(i,2);
+          const int itype = d_type(i);
+
+          const int jnum = d_numneigh(i);
+
+          for (int jj = 0; jj < jnum; jj++)
+          {
+            const int j = (d_neighbors(i,jj) & NEIGHMASK);
+            const int jtype = d_type(j);
+
+            const double delx = xtmp - d_x(j,0);
+            const double dely = ytmp - d_x(j,1);
+            const double delz = ztmp - d_x(j,2);
+            const double rsq = delx*delx + dely*dely + delz*delz;
+
+            const double cutsq_ij = d_cutsq(itype,jtype);
+
+            if (rsq < cutsq_ij)
+            {
+              const double rcut = sqrt( cutsq_ij );
+              double rij = sqrt(rsq);
+              double ratio = rij/rcut;
+
+              double wij = 0.0;
+
+              // Lucy's Weight Function
+              if (WT_FLAG == LUCY)
+              {
+                wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio);
+                i_dpdThetaLocal += wij / d_dpdTheta(j);
+                if (NEWTON_PAIR || j < nlocal)
+                  a_dpdThetaLocal(j) += wij / d_dpdTheta(i);
+              }
+
+              i_sumWeights += wij;
+              if (NEWTON_PAIR || j < nlocal)
+                a_sumWeights(j) += wij;
+            }
+          }
+
+          // Update, don't assign, the array value (because another iteration may have hit it).
+          a_dpdThetaLocal(i) += i_dpdThetaLocal;
+          a_sumWeights(i) += i_sumWeights;
+        }
+     );
+#else
+  Kokkos::parallel_for (Kokkos::RangePolicy >(0, inum), *this);
+#endif
+
+  // Signal that dpdThetaLocal and sumWeights have been modified.
+  k_dpdThetaLocal.template modify();
+  k_sumWeights.   template modify();
+
+  // Communicate the sum dpdTheta and the weights on the host.
+  if (NEWTON_PAIR) comm->reverse_comm_fix(this);
+
+  // Update the device view in case they got changed.
+  k_dpdThetaLocal.template sync();
+  k_sumWeights.   template sync();
+
+  // self-interaction for local temperature
+#if 0
+  Kokkos::parallel_for ( nlocal,
+        LAMMPS_LAMBDA(const int i)
+        {
+          double wij = 0.0;
+
+          // Lucy Weight Function
+          if (WT_FLAG == LUCY)
+          {
+            wij = 1.0;
+            d_dpdThetaLocal(i) += wij / d_dpdTheta(i);
+          }
+          d_sumWeights(i) += wij;
+
+          // Normalized local temperature
+          d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i);
+
+          if (LOCAL_TEMP_FLAG == HARMONIC)
+            d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i);
+        }
+     );
+#else
+  Kokkos::parallel_for (Kokkos::RangePolicy >(0, nlocal), *this);
+#endif
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+int FixRxKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+{
+  //printf("inside FixRxKokkos::pack_forward_comm %d\n", comm->me);
+
+  HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view;
+
+  int m = 0;
+  for (int ii = 0; ii < n; ii++) {
+    const int jj = list[ii];
+    for(int ispecies = 0; ispecies < nspecies; ispecies++){
+      buf[m++] = h_dvector(ispecies,jj);
+      buf[m++] = h_dvector(ispecies+nspecies,jj);
+    }
+  }
+
+  //printf("done with FixRxKokkos::pack_forward_comm %d\n", comm->me);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::unpack_forward_comm(int n, int first, double *buf)
+{
+  //printf("inside FixRxKokkos::unpack_forward_comm %d\n", comm->me);
+
+  HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view;
+
+  const int last = first + n ;
+  int m = 0;
+  for (int ii = first; ii < last; ii++){
+    for (int ispecies = 0; ispecies < nspecies; ispecies++){
+      h_dvector(ispecies,ii) = buf[m++];
+      h_dvector(ispecies+nspecies,ii) = buf[m++];
+    }
+  }
+
+  //printf("done with FixRxKokkos::unpack_forward_comm %d\n", comm->me);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+int FixRxKokkos::pack_reverse_comm(int n, int first, double *buf)
+{
+  //printf("inside FixRxKokkos::pack_reverse_comm %d %d %d\n", comm->me, first, n);
+  // Sync the host view.
+  k_dpdThetaLocal.template sync();
+  k_sumWeights.   template sync();
+
+  const int last = first + n;
+  int m = 0;
+  for (int i = first; i < last; ++i)
+  {
+    buf[m++] = h_dpdThetaLocal(i);
+    buf[m++] = h_sumWeights(i);
+  }
+  //printf("done with FixRxKokkos::pack_reverse_comm %d\n", comm->me);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void FixRxKokkos::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  // printf("inside FixRxKokkos::unpack_reverse_comm %d\n", comm->me);
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
+
+    h_dpdThetaLocal(j) += buf[m++];
+    h_sumWeights(j) += buf[m++];
+  }
+
+  // Signal that the host view has been modified.
+  k_dpdThetaLocal.template modify();
+  k_sumWeights.   template modify();
+
+  // printf("done with FixRxKokkos::unpack_reverse_comm %d\n", comm->me);
+}
+
+namespace LAMMPS_NS {
+template class FixRxKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixRxKokkos;
+#endif
+}
diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h
new file mode 100644
index 0000000000..92b715f34d
--- /dev/null
+++ b/src/KOKKOS/fix_rx_kokkos.h
@@ -0,0 +1,282 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(rx/kk,FixRxKokkos)
+FixStyle(rx/kk/device,FixRxKokkos)
+FixStyle(rx/kk/host,FixRxKokkos)
+
+#else
+
+#ifndef LMP_FIX_RX_KOKKOS_H
+#define LMP_FIX_RX_KOKKOS_H
+
+#include "fix_rx.h"
+#include "pair_dpd_fdt_energy_kokkos.h"
+#include "kokkos_type.h"
+#include "neigh_list.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct Tag_FixRxKokkos_zeroTemperatureViews {};
+struct Tag_FixRxKokkos_zeroCounterViews {};
+
+template 
+struct Tag_FixRxKokkos_firstPairOperator {};
+
+template 
+struct Tag_FixRxKokkos_2ndPairOperator {};
+
+template 
+struct Tag_FixRxKokkos_solveSystems {};
+
+struct s_CounterType
+{
+  int nSteps, nIters, nFuncs, nFails;
+
+  KOKKOS_INLINE_FUNCTION
+  s_CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {};
+
+  KOKKOS_INLINE_FUNCTION
+  s_CounterType& operator+=(const s_CounterType &rhs)
+  {
+    nSteps += rhs.nSteps;
+    nIters += rhs.nIters;
+    nFuncs += rhs.nFuncs;
+    nFails += rhs.nFails;
+    return *this;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  volatile s_CounterType& operator+=(const volatile s_CounterType &rhs) volatile
+  {
+    nSteps += rhs.nSteps;
+    nIters += rhs.nIters;
+    nFuncs += rhs.nFuncs;
+    nFails += rhs.nFails;
+    return *this;
+  }
+};
+typedef struct s_CounterType CounterType;
+
+template 
+class FixRxKokkos : public FixRX {
+ public:
+  typedef ArrayTypes AT;
+
+  FixRxKokkos(class LAMMPS *, int, char **);
+  virtual ~FixRxKokkos();
+  virtual void init();
+  void init_list(int, class NeighList *);
+  void post_constructor();
+  virtual void setup_pre_force(int);
+  virtual void pre_force(int);
+
+  // Define a value_type here for the reduction operator on CounterType.
+  typedef CounterType value_type;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(Tag_FixRxKokkos_zeroCounterViews, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(Tag_FixRxKokkos_zeroTemperatureViews, const int&) const;
+
+  template 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(Tag_FixRxKokkos_firstPairOperator, const int&) const;
+
+  template 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(Tag_FixRxKokkos_2ndPairOperator, const int&) const;
+
+  template 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(Tag_FixRxKokkos_solveSystems, const int&, CounterType&) const;
+
+ //protected:
+  PairDPDfdtEnergyKokkos* pairDPDEKK;
+  double VDPD;
+
+  double boltz;
+  double t_stop;
+
+  template 
+  struct StridedArrayType
+  {
+    typedef T value_type;
+    enum { Stride = stride };
+
+    value_type *m_data;
+
+    KOKKOS_INLINE_FUNCTION
+    StridedArrayType() : m_data(NULL) {}
+    KOKKOS_INLINE_FUNCTION
+    StridedArrayType(value_type *ptr) : m_data(ptr) {}
+
+    KOKKOS_INLINE_FUNCTION       value_type& operator()(const int idx)       { return m_data[Stride*idx]; }
+    KOKKOS_INLINE_FUNCTION const value_type& operator()(const int idx) const { return m_data[Stride*idx]; }
+    KOKKOS_INLINE_FUNCTION       value_type& operator[](const int idx)       { return m_data[Stride*idx]; }
+    KOKKOS_INLINE_FUNCTION const value_type& operator[](const int idx) const { return m_data[Stride*idx]; }
+  };
+
+  template 
+  struct UserRHSDataKokkos
+  {
+    StridedArrayType kFor;
+    StridedArrayType rxnRateLaw;
+  };
+
+  void solve_reactions(const int vflag, const bool isPreForce);
+
+  int rhs       (double, const double *, double *, void *) const;
+  int rhs_dense (double, const double *, double *, void *) const;
+  int rhs_sparse(double, const double *, double *, void *) const;
+
+  template 
+    KOKKOS_INLINE_FUNCTION
+  int k_rhs       (double, const VectorType&, VectorType&, UserDataType& ) const;
+
+  template 
+    KOKKOS_INLINE_FUNCTION
+  int k_rhs_dense (double, const VectorType&, VectorType&, UserDataType& ) const;
+
+  template 
+    KOKKOS_INLINE_FUNCTION
+  int k_rhs_sparse(double, const VectorType&, VectorType&, UserDataType& ) const;
+
+  //!< Classic Runge-Kutta 4th-order stepper.
+  void rk4(const double t_stop, double *y, double *rwork, void *v_params) const;
+
+  //!< Runge-Kutta-Fehlberg ODE Solver.
+  void rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_params, CounterType& counter) const;
+
+  //!< Runge-Kutta-Fehlberg ODE stepper function.
+  void rkf45_step (const int neq, const double h, double y[], double y_out[],
+                   double rwk[], void *) const;
+
+  //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver.
+  int rkf45_h0 (const int neq, const double t, const double t_stop,
+                     const double hmin, const double hmax,
+                     double& h0, double y[], double rwk[], void *v_params) const;
+
+  //!< Classic Runge-Kutta 4th-order stepper.
+  template 
+    KOKKOS_INLINE_FUNCTION
+  void k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const;
+
+  //!< Runge-Kutta-Fehlberg ODE Solver.
+  template 
+    KOKKOS_INLINE_FUNCTION
+  void k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const;
+
+  //!< Runge-Kutta-Fehlberg ODE stepper function.
+  template 
+    KOKKOS_INLINE_FUNCTION
+  void k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out,
+                     VectorType& rwk, UserDataType& userData) const;
+
+  //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver.
+  template 
+    KOKKOS_INLINE_FUNCTION
+  int k_rkf45_h0 (const int neq, const double t, const double t_stop,
+                  const double hmin, const double hmax,
+                  double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const;
+
+  //!< ODE Solver diagnostics.
+  void odeDiagnostics(void);
+
+  //!< Special counters per-ode.
+  int *diagnosticCounterPerODEnSteps;
+  int *diagnosticCounterPerODEnFuncs;
+  DAT::tdual_int_1d k_diagnosticCounterPerODEnSteps;
+  DAT::tdual_int_1d k_diagnosticCounterPerODEnFuncs;
+  //typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps;
+  //typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs;
+  typename AT::t_int_1d d_diagnosticCounterPerODEnSteps;
+  typename AT::t_int_1d d_diagnosticCounterPerODEnFuncs;
+  HAT::t_int_1d h_diagnosticCounterPerODEnSteps;
+  HAT::t_int_1d h_diagnosticCounterPerODEnFuncs;
+
+  template 
+  struct KineticsType
+  {
+    // Arrhenius rate coefficients.
+    typename ArrayTypes::t_float_1d Arr, nArr, Ea;
+
+    // Dense versions.
+    typename ArrayTypes::t_float_2d stoich, stoichReactants, stoichProducts;
+
+    // Sparse versions.
+    typename ArrayTypes::t_int_2d   nuk, inu;
+    typename ArrayTypes::t_float_2d nu;
+    typename ArrayTypes::t_int_1d   isIntegral;
+  };
+
+  //!< Kokkos versions of the kinetics data.
+  KineticsType h_kineticsData;
+  KineticsType  d_kineticsData;
+
+  bool update_kinetics_data;
+
+  void create_kinetics_data(void);
+
+  // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks.
+  DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights;
+  //typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
+  typename AT::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
+  HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights;
+
+  typename ArrayTypes::t_x_array_randomread d_x       ;
+  typename ArrayTypes::t_int_1d_randomread  d_type    ;
+  typename ArrayTypes::t_efloat_1d          d_dpdTheta;
+
+  typename ArrayTypes::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes::t_ffloat_2d     d_cutsq;
+  //double **h_cutsq;
+
+  typename ArrayTypes::t_neighbors_2d d_neighbors;
+  typename ArrayTypes::t_int_1d       d_ilist    ;
+  typename ArrayTypes::t_int_1d       d_numneigh ;
+
+  typename ArrayTypes::t_float_2d  d_dvector;
+  typename ArrayTypes::t_int_1d    d_mask   ;
+
+  typename ArrayTypes::t_double_1d d_scratchSpace;
+  size_t scratchSpaceSize;
+
+  // Error flag for any failures.
+  DAT::tdual_int_scalar k_error_flag;
+
+  template 
+  void computeLocalTemperature();
+
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  int pack_forward_comm(int , int *, double *, int, int *);
+  void unpack_forward_comm(int , int , double *);
+
+ //private: // replicate a few from FixRX
+  int my_restartFlag;
+  int nlocal;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 5e26ef3610..e991609894 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -22,10 +22,11 @@
 #include "respa.h"
 #include "input.h"
 #include "variable.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "force.h"
 #include "atom_masks.h"
+#include "kokkos_base.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -45,7 +46,7 @@ FixSetForceKokkos::FixSetForceKokkos(LAMMPS *lmp, int narg, char **a
   datamask_modify = EMPTY_MASK;
 
   memory->destroy(sforce);
-  memory->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
+  memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -55,7 +56,7 @@ FixSetForceKokkos::~FixSetForceKokkos()
 {
   if (copymode) return;
 
-  memory->destroy_kokkos(k_sforce,sforce);
+  memoryKK->destroy_kokkos(k_sforce,sforce);
   sforce = NULL;
 }
 
@@ -89,16 +90,19 @@ void FixSetForceKokkos::post_force(int vflag)
   if (iregion >= 0) {
     region = domain->regions[iregion];
     region->prematch();
-    d_match = DAT::t_int_1d("setforce:d_match",nlocal);
-    region->match_all_kokkos(groupbit,d_match);
+    DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal);
+    KokkosBase* regionKKBase = dynamic_cast(region);
+    regionKKBase->match_all_kokkos(groupbit,k_match);
+    k_match.template sync();
+    d_match = k_match.template view();
   }
 
   // reallocate sforce array if necessary
 
   if (varflag == ATOM && atom->nmax > maxatom) {
     maxatom = atom->nmax;
-    memory->destroy_kokkos(k_sforce,sforce);
-    memory->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
+    memoryKK->destroy_kokkos(k_sforce,sforce);
+    memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
   }
 
   foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h
index dffa22c93a..3cbf3d3720 100644
--- a/src/KOKKOS/fix_setforce_kokkos.h
+++ b/src/KOKKOS/fix_setforce_kokkos.h
@@ -75,8 +75,8 @@ class FixSetForceKokkos : public FixSetForce {
 
  private:
   DAT::tdual_ffloat_2d k_sforce;
-  DAT::t_ffloat_2d_randomread d_sforce;
-  DAT::t_int_1d d_match;
+  typename AT::t_ffloat_2d_randomread d_sforce;
+  typename AT::t_int_1d d_match;
 
   typename AT::t_x_array_randomread x;
   typename AT::t_f_array f;
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
new file mode 100644
index 0000000000..571f488023
--- /dev/null
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -0,0 +1,815 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors:
+   James Larentzos (U.S. Army Research Laboratory)
+   and Timothy I. Mattox (Engility Corporation)
+
+   Martin Lisal (Institute of Chemical Process Fundamentals
+   of the Czech Academy of Sciences and J. E. Purkinje University)
+
+   John Brennan, Joshua Moore and William Mattson (Army Research Lab)
+
+   Please cite the related publications:
+   J. P. Larentzos, J. K. Brennan, J. D. Moore, M. Lisal, W. D. Mattson,
+   "Parallel implementation of isothermal and isoenergetic Dissipative
+   Particle Dynamics using Shardlow-like splitting algorithms",
+   Computer Physics Communications, 2014, 185, pp 1987--1998.
+
+   M. Lisal, J. K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics
+   at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using
+   Shardlow-like splitting algorithms", Journal of Chemical Physics, 2011,
+   135, 204105.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "fix_shardlow_kokkos.h"
+#include "atom.h"
+#include "atom_masks.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+#include 
+#include "atom_vec.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "memory_kokkos.h"
+#include "domain.h"
+#include "modify.h"
+// #include "pair_dpd_fdt.h"
+#include "pair_dpd_fdt_energy_kokkos.h"
+#include "pair.h"
+#include "npair_ssa_kokkos.h"
+#include "citeme.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace random_external_state;
+
+#define EPSILON 1.0e-10
+#define EPSILON_SQUARED ((EPSILON) * (EPSILON))
+
+
+/* ---------------------------------------------------------------------- */
+
+template
+FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  if (narg != 3) error->all(FLERR,"Illegal fix shardlow command");
+
+//  k_pairDPD = NULL;
+  k_pairDPDE = NULL;
+//  k_pairDPD = (PairDPDfdtKokkos *) force->pair_match("dpd/fdt",1);
+  k_pairDPDE = dynamic_cast *>(force->pair_match("dpd/fdt/energy",0));
+
+//   if(k_pairDPDE){
+    comm_forward = 3;
+    comm_reverse = 5;
+//   } else {
+//     comm_forward = 3;
+//     comm_reverse = 3;
+//   }
+
+
+  if(/* k_pairDPD == NULL &&*/ k_pairDPDE == NULL)
+    error->all(FLERR,"Must use pair_style "/*"dpd/fdt/kk or "*/"dpd/fdt/energy/kk with fix shardlow/kk");
+
+#ifdef DEBUG_SSA_PAIR_CT
+  d_counters = typename AT::t_int_2d("FixShardlowKokkos::d_counters", 2, 3);
+  d_hist = typename AT::t_int_1d("FixShardlowKokkos::d_hist", 32);
+#ifndef KOKKOS_USE_CUDA_UVM
+  h_counters = Kokkos::create_mirror_view(d_counters);
+  h_hist = Kokkos::create_mirror_view(d_hist);
+#else
+  h_counters = d_counters;
+  h_hist = d_hist;
+#endif
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+FixShardlowKokkos::~FixShardlowKokkos()
+{
+  ghostmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int FixShardlowKokkos::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE | PRE_NEIGHBOR;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixShardlowKokkos::init()
+{
+  FixShardlow::init();
+
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+//  neighbor->requests[irequest]->pair = 0;
+//  neighbor->requests[irequest]->fix  = 1;
+//  neighbor->requests[irequest]->ghost= 1;
+//  neighbor->requests[irequest]->ssa  = 1;
+
+  int ntypes = atom->ntypes;
+  k_params = Kokkos::DualView
+    ("FixShardlowKokkos::params",ntypes+1,ntypes+1);
+  params = k_params.template view();
+  k_pairDPDE->k_cutsq.template sync();
+  d_cutsq = k_pairDPDE->k_cutsq.template view();
+
+  const double boltz2 = 2.0*force->boltz;
+  for (int i = 1; i <= ntypes; i++) {
+    for (int j = i; j <= ntypes; j++) {
+      F_FLOAT cutone = k_pairDPDE->cut[i][j];
+      if (cutone > EPSILON) k_params.h_view(i,j).cutinv = 1.0/cutone;
+      else k_params.h_view(i,j).cutinv = FLT_MAX;
+      k_params.h_view(i,j).halfsigma = 0.5*k_pairDPDE->sigma[i][j];
+      k_params.h_view(i,j).kappa = k_pairDPDE->kappa[i][j];
+      k_params.h_view(i,j).alpha = sqrt(boltz2*k_pairDPDE->kappa[i][j]);
+
+      k_params.h_view(j,i) = k_params.h_view(i,j);
+
+      if(ik_cutsq.h_view(i,j);
+      }
+    }
+  }
+
+  k_params.template modify();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixShardlowKokkos::init_list(int id, NeighList *ptr)
+{
+  FixShardlow::init_list(id, ptr);
+  k_list = static_cast*>(ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixShardlowKokkos::pre_neighbor()
+{
+  // NOTE: this logic is specific to orthogonal boxes, not triclinic
+
+  // Enforce the constraint that ghosts must be contained in the nearest sub-domains
+  double bbx = domain->subhi[0] - domain->sublo[0];
+  double bby = domain->subhi[1] - domain->sublo[1];
+  double bbz = domain->subhi[2] - domain->sublo[2];
+
+  double rcut = 2.0*neighbor->cutneighmax;
+
+  if (domain->triclinic)
+    error->all(FLERR,"Fix shardlow does not yet support triclinic geometries");
+
+  if(rcut >= bbx || rcut >= bby || rcut>= bbz )
+  {
+    char fmt[] = {"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin: rcut= %e bbx= %e bby= %e bbz= %e\n"};
+    char *msg = (char *) malloc(sizeof(fmt) + 4*15);
+    sprintf(msg, fmt, rcut, bbx, bby, bbz);
+    error->one(FLERR, msg);
+  }
+
+  nlocal = atomKK->nlocal;
+  nghost = atomKK->nghost;
+
+  // Allocate memory for h_v_t0 to hold the initial velocities for the ghosts
+  if (nghost > ghostmax) {
+    ghostmax = nghost;
+    k_v_t0 = DAT::tdual_v_array("FixShardlowKokkos:v_t0", ghostmax);
+    // d_v_t0 = k_v_t0.template view();
+    h_v_t0 = k_v_t0.h_view;
+  }
+
+  // Setup views of relevant data
+  x = atomKK->k_x.template view();
+  v = atomKK->k_v.template view();
+  h_v = atomKK->k_v.h_view;
+  uCond = atomKK->k_uCond.template view();
+  h_uCond = atomKK->k_uCond.h_view;
+  uMech = atomKK->k_uMech.template view();
+  h_uMech = atomKK->k_uMech.h_view;
+  type = atomKK->k_type.view();
+  if (atomKK->rmass) {
+    massPerI = true;
+    masses = atomKK->k_rmass.view();
+  } else {
+    massPerI = false;
+    masses = atomKK->k_mass.view();
+  }
+//   if(k_pairDPDE){
+  dpdTheta = atomKK->k_dpdTheta.view();
+
+//} else {
+//}
+}
+
+template
+void FixShardlowKokkos::setup_pre_neighbor()
+{
+  pre_neighbor();
+}
+
+/* ---------------------------------------------------------------------- */
+
+#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
+#error "FixShardlowKokkos::ssa_update_dpd() is not functional yet - TIM 20170830"
+/* ----------------------------------------------------------------------
+   Perform the stochastic integration and Shardlow update for constant temperature
+   Allow for both per-type and per-atom mass
+
+   NOTE: only implemented for orthogonal boxes, not triclinic
+------------------------------------------------------------------------- */
+template
+template
+void FixShardlowKokkos::ssa_update_dpd(
+  int start_ii, int count, int id
+)
+{
+  es_RNG_t RNGstate = d_rand_state(id);
+
+  int ct = count;
+  int ii = start_ii;
+
+  while (ct-- > 0) {
+    const int i = d_ilist(ii);
+    const int jlen = d_numneigh(ii);
+
+    const double xtmp = x(i, 0);
+    const double ytmp = x(i, 1);
+    const double ztmp = x(i, 2);
+
+    // load velocity for i from memory
+    double vxi = v(i, 0);
+    double vyi = v(i, 1);
+    double vzi = v(i, 2);
+
+    const int itype = type(i);
+
+    const double mass_i = masses(massPerI ? i : itype);
+    const double massinv_i = 1.0 / mass_i;
+
+    // Loop over Directional Neighbors only
+    for (int jj = 0; jj < jlen; jj++) {
+      const int j = d_neighbors(ii,jj) & NEIGHMASK;
+      int jtype = type[j];
+
+      const X_FLOAT delx = xtmp - x(j, 0);
+      const X_FLOAT dely = ytmp - x(j, 1);
+      const X_FLOAT delz = ztmp - x(j, 2);
+      const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+#ifdef DEBUG_SSA_PAIR_CT
+      if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0)));
+      else Kokkos::atomic_increment(&(d_counters(0, 1)));
+      Kokkos::atomic_increment(&(d_counters(0, 2)));
+      int rsqi = rsq / 8;
+      if (rsqi < 0) rsqi = 0;
+      else if (rsqi > 31) rsqi = 31;
+      Kokkos::atomic_increment(&(d_hist(rsqi)));
+#endif
+
+      // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
+      if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)))
+        && (rsq >= EPSILON_SQUARED)) {
+#ifdef DEBUG_SSA_PAIR_CT
+        if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0)));
+        else Kokkos::atomic_increment(&(d_counters(1, 1)));
+        Kokkos::atomic_increment(&(d_counters(1, 2)));
+#endif
+        double r = sqrt(rsq);
+        double rinv = 1.0/r;
+        double delx_rinv = delx*rinv;
+        double dely_rinv = dely*rinv;
+        double delz_rinv = delz*rinv;
+
+        double wr = 1.0 - r*(STACKPARAMS?m_params[itype][jtype].cutinv:params(itype,jtype).cutinv);
+        double wdt = wr*wr*dt;
+
+        double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma;
+        double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv;
+
+        double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * es_normal(RNGstate);
+
+        const double mass_j = masses(massPerI ? j : jtype);
+        double massinv_j = 1.0 / mass_j;
+
+        double gammaFactor = halfgamma_ij*wdt*ftm2v;
+        double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor);
+
+        double vxj = v(j, 0);
+        double vyj = v(j, 1);
+        double vzj = v(j, 2);
+
+        // Compute the initial velocity difference between atom i and atom j
+        double delvx = vxi - vxj;
+        double delvy = vyi - vyj;
+        double delvz = vzi - vzj;
+        double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz);
+
+        // Compute momentum change between t and t+dt
+        double factorA = sigmaRand - gammaFactor*dot_rinv;
+
+        // Update the velocity on i
+        vxi += delx_rinv*factorA*massinv_i;
+        vyi += dely_rinv*factorA*massinv_i;
+        vzi += delz_rinv*factorA*massinv_i;
+
+        // Update the velocity on j
+        vxj -= delx_rinv*factorA*massinv_j;
+        vyj -= dely_rinv*factorA*massinv_j;
+        vzj -= delz_rinv*factorA*massinv_j;
+
+        //ii.   Compute the new velocity diff
+        delvx = vxi - vxj;
+        delvy = vyi - vyj;
+        delvz = vzi - vzj;
+        dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz;
+
+        // Compute the new momentum change between t and t+dt
+        double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor;
+
+        // Update the velocity on i
+        vxi += delx_rinv*factorB*massinv_i;
+        vyi += dely_rinv*factorB*massinv_i;
+        vzi += delz_rinv*factorB*massinv_i;
+
+        // Update the velocity on j
+        vxj -= delx_rinv*factorB*massinv_j;
+        vyj -= dely_rinv*factorB*massinv_j;
+        vzj -= delz_rinv*factorB*massinv_j;
+
+        // Store updated velocity for j
+        v(j, 0) = vxj;
+        v(j, 1) = vyj;
+        v(j, 2) = vzj;
+      }
+    }
+    // store updated velocity for i
+    v(i, 0) = vxi;
+    v(i, 1) = vyi;
+    v(i, 2) = vzi;
+  }
+
+  d_rand_state(id) = RNGstate;
+}
+#endif
+
+/* ----------------------------------------------------------------------
+   Perform the stochastic integration and Shardlow update for constant energy
+   Allow for both per-type and per-atom mass
+
+   NOTE: only implemented for orthogonal boxes, not triclinic
+------------------------------------------------------------------------- */
+template
+template
+KOKKOS_INLINE_FUNCTION
+void FixShardlowKokkos::ssa_update_dpde(
+  int start_ii, int count, int id
+) const
+{
+  es_RNG_t RNGstate = d_rand_state(id);
+
+  int ct = count;
+  int ii = start_ii;
+
+  while (ct-- > 0) {
+    const int i = d_ilist(ii);
+    const int jlen = d_numneigh(ii);
+
+    const double xtmp = x(i, 0);
+    const double ytmp = x(i, 1);
+    const double ztmp = x(i, 2);
+
+    // load velocity for i from memory
+    double vxi = v(i, 0);
+    double vyi = v(i, 1);
+    double vzi = v(i, 2);
+
+    double uMech_i = uMech(i);
+    double uCond_i = uCond(i);
+    const int itype = type(i);
+
+    const double theta_i_inv = 1.0/dpdTheta(i);
+    const double mass_i = masses(massPerI ? i : itype);
+    const double massinv_i = 1.0 / mass_i;
+    const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v;
+
+    // Loop over Directional Neighbors only
+    for (int jj = 0; jj < jlen; jj++) {
+      const int j = d_neighbors(ii,jj) & NEIGHMASK;
+      const int jtype = type(j);
+
+      const X_FLOAT delx = xtmp - x(j, 0);
+      const X_FLOAT dely = ytmp - x(j, 1);
+      const X_FLOAT delz = ztmp - x(j, 2);
+      const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+#ifdef DEBUG_SSA_PAIR_CT
+      if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0)));
+      else Kokkos::atomic_increment(&(d_counters(0, 1)));
+      Kokkos::atomic_increment(&(d_counters(0, 2)));
+      int rsqi = rsq / 8;
+      if (rsqi < 0) rsqi = 0;
+      else if (rsqi > 31) rsqi = 31;
+      Kokkos::atomic_increment(&(d_hist(rsqi)));
+#endif
+
+      // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
+      if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)))
+        && (rsq >= EPSILON_SQUARED)) {
+#ifdef DEBUG_SSA_PAIR_CT
+        if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0)));
+        else Kokkos::atomic_increment(&(d_counters(1, 1)));
+        Kokkos::atomic_increment(&(d_counters(1, 2)));
+#endif
+
+        double r = sqrt(rsq);
+        double rinv = 1.0/r;
+        double delx_rinv = delx*rinv;
+        double dely_rinv = dely*rinv;
+        double delz_rinv = delz*rinv;
+
+        double wr = 1.0 - r*(STACKPARAMS?m_params[itype][jtype].cutinv:params(itype,jtype).cutinv);
+        double wdt = wr*wr*dt;
+
+        // Compute the current temperature
+        double theta_j_inv = 1.0/dpdTheta(j);
+        double theta_ij_inv = 0.5*(theta_i_inv + theta_j_inv);
+
+        double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma;
+        double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv;
+
+        double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * es_normal(RNGstate);
+
+        const double mass_j = masses(massPerI ? j : jtype);
+        double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v;
+        double massinv_j = 1.0 / mass_j;
+
+        // Compute uCond
+        double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa;
+        double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha;
+        double del_uCond = alpha_ij*wr*dtsqrt * es_normal(RNGstate);
+
+        del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt;
+        uCond[j] -= del_uCond;
+        uCond_i += del_uCond;
+
+        double gammaFactor = halfgamma_ij*wdt*ftm2v;
+        double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor);
+
+        double vxj = v(j, 0);
+        double vyj = v(j, 1);
+        double vzj = v(j, 2);
+        double dot4 = vxj*vxj + vyj*vyj + vzj*vzj;
+        double dot3 = vxi*vxi + vyi*vyi + vzi*vzi;
+
+        // Compute the initial velocity difference between atom i and atom j
+        double delvx = vxi - vxj;
+        double delvy = vyi - vyj;
+        double delvz = vzi - vzj;
+        double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz);
+
+        // Compute momentum change between t and t+dt
+        double factorA = sigmaRand - gammaFactor*dot_rinv;
+
+        // Update the velocity on i
+        vxi += delx_rinv*factorA*massinv_i;
+        vyi += dely_rinv*factorA*massinv_i;
+        vzi += delz_rinv*factorA*massinv_i;
+
+        // Update the velocity on j
+        vxj -= delx_rinv*factorA*massinv_j;
+        vyj -= dely_rinv*factorA*massinv_j;
+        vzj -= delz_rinv*factorA*massinv_j;
+
+        //ii.   Compute the new velocity diff
+        delvx = vxi - vxj;
+        delvy = vyi - vyj;
+        delvz = vzi - vzj;
+        dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz;
+
+        // Compute the new momentum change between t and t+dt
+        double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor;
+
+        // Update the velocity on i
+        vxi += delx_rinv*factorB*massinv_i;
+        vyi += dely_rinv*factorB*massinv_i;
+        vzi += delz_rinv*factorB*massinv_i;
+        double partial_uMech = (vxi*vxi + vyi*vyi + vzi*vzi - dot3)*massinv_j;
+
+        // Update the velocity on j
+        vxj -= delx_rinv*factorB*massinv_j;
+        vyj -= dely_rinv*factorB*massinv_j;
+        vzj -= delz_rinv*factorB*massinv_j;
+        partial_uMech += (vxj*vxj + vyj*vyj + vzj*vzj - dot4)*massinv_i;
+
+        // Store updated velocity for j
+        v(j, 0) = vxj;
+        v(j, 1) = vyj;
+        v(j, 2) = vzj;
+
+        // Compute uMech
+        double del_uMech = partial_uMech*mass_ij_div_neg4_ftm2v;
+        uMech_i += del_uMech;
+        uMech(j) += del_uMech;
+      }
+    }
+    // store updated velocity for i
+    v(i, 0) = vxi;
+    v(i, 1) = vyi;
+    v(i, 2) = vzi;
+    // store updated uMech and uCond for i
+    uMech(i) = uMech_i;
+    uCond(i) = uCond_i;
+    ii++;
+  }
+
+  d_rand_state(id) = RNGstate;
+}
+
+
+template
+void FixShardlowKokkos::initial_integrate(int vflag)
+{
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  copymode = 1;
+
+  dtsqrt = sqrt(update->dt);
+
+  NPairSSAKokkos *np_ssa = dynamic_cast*>(list->np);
+  if (!np_ssa) error->one(FLERR, "NPair wasn't a NPairSSAKokkos object");
+  ssa_phaseCt = np_ssa->ssa_phaseCt;
+  ssa_phaseLen = np_ssa->ssa_phaseLen;
+  ssa_itemLoc = np_ssa->ssa_itemLoc;
+  ssa_itemLen = np_ssa->ssa_itemLen;
+  ssa_gphaseCt = np_ssa->ssa_gphaseCt;
+  ssa_gphaseLen = np_ssa->ssa_gphaseLen;
+  ssa_gitemLoc = np_ssa->ssa_gitemLoc;
+  ssa_gitemLen = np_ssa->ssa_gitemLen;
+
+  np_ssa->k_ssa_itemLoc.template sync();
+  np_ssa->k_ssa_itemLen.template sync();
+  np_ssa->k_ssa_gitemLoc.template sync();
+  np_ssa->k_ssa_gitemLen.template sync();
+
+  np_ssa->k_ssa_phaseLen.template sync();
+  np_ssa->k_ssa_gphaseLen.template sync();
+  auto h_ssa_phaseLen = np_ssa->k_ssa_phaseLen.h_view;
+  auto h_ssa_gphaseLen = np_ssa->k_ssa_gphaseLen.h_view;
+
+  int maxWorkItemCt = (int) ssa_itemLoc.dimension_1();
+  if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) {
+    maxWorkItemCt = (int) ssa_gitemLoc.dimension_1();
+  }
+  if (maxWorkItemCt > maxRNG) {
+    es_RNG_t serial_rand_state;
+    es_init(serial_rand_state, pairDPDE->seed + comm->me);
+
+    d_rand_state = es_RNGs_type("Kokkos::fix_shardlow::rand_state",maxWorkItemCt);
+    typename es_RNGs_type::HostMirror h_rand_state = create_mirror_view(d_rand_state);
+    for (int i = 0; i < maxWorkItemCt; ++i) {
+      es_genNextParallelState(serial_rand_state, h_rand_state(i));
+    }
+    deep_copy(d_rand_state,h_rand_state);
+
+    maxRNG = maxWorkItemCt;
+  }
+
+#ifdef DEBUG_SSA_PAIR_CT
+  for (int i = 0; i < 2; ++i)
+    for (int j = 0; j < 3; ++j)
+      h_counters(i,j) = 0;
+  for (int i = 0; i < 32; ++i) h_hist[i] = 0;
+  deep_copy(d_counters, h_counters);
+  deep_copy(d_hist, h_hist);
+#endif
+
+  //theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j
+  boltz_inv = 1.0/force->boltz;
+  ftm2v = force->ftm2v;
+  dt     = update->dt;
+
+  k_params.template sync();
+
+  // process neighbors in the local AIR
+  atomKK->sync(execution_space,X_MASK | V_MASK | TYPE_MASK | RMASS_MASK | UCOND_MASK | UMECH_MASK | DPDTHETA_MASK);
+  for (workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) {
+    int workItemCt = h_ssa_phaseLen[workPhase];
+
+    if(atom->ntypes > MAX_TYPES_STACKPARAMS)
+      Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this);
+  }
+  atomKK->modified(execution_space,V_MASK | UCOND_MASK | UMECH_MASK);
+
+  //Loop over all 13 outward directions (7 stages)
+  for (workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) {
+    // int airnum = workPhase + 1;
+    int workItemCt = h_ssa_gphaseLen[workPhase];
+
+    // Communicate the updated velocities to all nodes
+    atomKK->sync(Host,V_MASK);
+    comm->forward_comm_fix(this);
+    atomKK->modified(Host,V_MASK);
+
+    if(k_pairDPDE){
+      // Zero out the ghosts' uCond & uMech to be used as delta accumulators
+//      memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost);
+//      memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost);
+
+      // must capture local variables, not class variables
+      atomKK->sync(execution_space,UCOND_MASK | UMECH_MASK);
+      auto l_uCond = uCond;
+      auto l_uMech = uMech;
+      Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) {
+        l_uCond(i) = 0.0;
+        l_uMech(i) = 0.0;
+      });
+      atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK);
+    }
+
+    // process neighbors in this AIR
+    atomKK->sync(execution_space,X_MASK | V_MASK | TYPE_MASK | RMASS_MASK | UCOND_MASK | UMECH_MASK | DPDTHETA_MASK);
+    if(atom->ntypes > MAX_TYPES_STACKPARAMS)
+      Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this);
+    atomKK->modified(execution_space,V_MASK | UCOND_MASK | UMECH_MASK);
+
+    // Communicate the ghost deltas to the atom owners
+    atomKK->sync(Host,V_MASK | UCOND_MASK | UMECH_MASK);
+    comm->reverse_comm_fix(this);
+    atomKK->modified(Host,V_MASK | UCOND_MASK | UMECH_MASK);
+
+  }  //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back
+
+#ifdef DEBUG_SSA_PAIR_CT
+deep_copy(h_counters, d_counters);
+deep_copy(h_hist, d_hist);
+for (int i = 0; i < 32; ++i) fprintf(stdout, "%8d", h_hist[i]);
+fprintf(stdout, "\n%6d %6d,%6d %6d: "
+  ,h_counters(0, 2)
+  ,h_counters(1, 2)
+  ,h_counters(0, 1)
+  ,h_counters(1, 1)
+);
+#endif
+
+  copymode = 0;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void FixShardlowKokkos::operator()(TagFixShardlowSSAUpdateDPDE, const int &workItem) const {
+  const int ct = ssa_itemLen(workPhase, workItem);
+  const int ii = ssa_itemLoc(workPhase, workItem);
+  ssa_update_dpde(ii, ct, workItem);
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void FixShardlowKokkos::operator()(TagFixShardlowSSAUpdateDPDEGhost, const int &workItem) const {
+  const int ct = ssa_gitemLen(workPhase, workItem);
+  const int ii = ssa_gitemLoc(workPhase, workItem);
+  ssa_update_dpde(ii, ct, workItem);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int FixShardlowKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+{
+  int ii,jj,m;
+
+  m = 0;
+  for (ii = 0; ii < n; ii++) {
+    jj = list[ii];
+    buf[m++] = h_v(jj, 0);
+    buf[m++] = h_v(jj, 1);
+    buf[m++] = h_v(jj, 2);
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixShardlowKokkos::unpack_forward_comm(int n, int first, double *buf)
+{
+  int ii,m,last;
+
+  m = 0;
+  last = first + n ;
+  for (ii = first; ii < last; ii++) {
+    h_v_t0(ii - nlocal, 0) = h_v(ii, 0) = buf[m++];
+    h_v_t0(ii - nlocal, 1) = h_v(ii, 1) = buf[m++];
+    h_v_t0(ii - nlocal, 2) = h_v(ii, 2) = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int FixShardlowKokkos::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = h_v(i, 0) - h_v_t0(i - nlocal, 0);
+    buf[m++] = h_v(i, 1) - h_v_t0(i - nlocal, 1);
+    buf[m++] = h_v(i, 2) - h_v_t0(i - nlocal, 2);
+    if(k_pairDPDE){
+      buf[m++] = h_uCond(i); // for ghosts, this is an accumulated delta
+      buf[m++] = h_uMech(i); // for ghosts, this is an accumulated delta
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void FixShardlowKokkos::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+
+    h_v(j, 0) += buf[m++];
+    h_v(j, 1) += buf[m++];
+    h_v(j, 2) += buf[m++];
+    if(k_pairDPDE){
+      h_uCond(j) += buf[m++]; // add in the accumulated delta
+      h_uMech(j) += buf[m++]; // add in the accumulated delta
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+double FixShardlowKokkos::memory_usage()
+{
+  double bytes = 0.0;
+  bytes += sizeof(double)*3*ghostmax; // v_t0[]
+  return bytes;
+}
+
+namespace LAMMPS_NS {
+template class FixShardlowKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixShardlowKokkos;
+#endif
+}
diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h
new file mode 100644
index 0000000000..4e87de6910
--- /dev/null
+++ b/src/KOKKOS/fix_shardlow_kokkos.h
@@ -0,0 +1,189 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(shardlow/kk,FixShardlowKokkos)
+FixStyle(shardlow/kk/device,FixShardlowKokkos)
+FixStyle(shardlow/kk/host,FixShardlowKokkos)
+
+#else
+
+#ifndef LMP_FIX_SHARDLOW_KOKKOS_H
+#define LMP_FIX_SHARDLOW_KOKKOS_H
+
+#include "float.h"
+#include "fix_shardlow.h"
+#include "kokkos_type.h"
+#include "neigh_list_kokkos.h"
+#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
+#include "pair_dpd_fdt_kokkos.h"
+#endif
+#include "pair_dpd_fdt_energy_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template
+struct TagFixShardlowSSAUpdateDPDE{};
+
+template
+struct TagFixShardlowSSAUpdateDPDEGhost{};
+
+template
+class FixShardlowKokkos : public FixShardlow {
+ public:
+  typedef ArrayTypes AT;
+  NeighListKokkos *k_list; // The SSA specific neighbor list
+
+  FixShardlowKokkos(class LAMMPS *, int, char **);
+  ~FixShardlowKokkos();
+  int setmask();
+  virtual void init();
+  virtual void init_list(int, class NeighList *);
+  virtual void initial_integrate(int);
+  void setup_pre_neighbor();
+  void pre_neighbor();
+
+  double memory_usage();
+
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  int pack_forward_comm(int , int *, double *, int, int *);
+  void unpack_forward_comm(int , int , double *);
+
+  struct params_ssa {
+    KOKKOS_INLINE_FUNCTION
+    params_ssa(){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;};
+    KOKKOS_INLINE_FUNCTION
+    params_ssa(int i){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;};
+    F_FLOAT cutinv,halfsigma,kappa,alpha;
+  };
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixShardlowSSAUpdateDPDE, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixShardlowSSAUpdateDPDEGhost, const int&) const;
+
+#ifdef DEBUG_SSA_PAIR_CT
+  typename AT::t_int_2d d_counters;
+  typename HAT::t_int_2d h_counters;
+  typename AT::t_int_1d d_hist;
+  typename HAT::t_int_1d h_hist;
+#endif
+
+ protected:
+  int workPhase;
+  double theta_ij_inv,boltz_inv,ftm2v,dt;
+
+#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
+//  class PairDPDfdt *pairDPD; FIXME as per k_pairDPDE below
+#endif
+  PairDPDfdtEnergyKokkos *k_pairDPDE;
+
+  Kokkos::DualView k_params;
+  typename Kokkos::DualView::t_dev_const_um params;
+  // hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types
+  params_ssa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes::t_ffloat_2d d_cutsq;
+
+  typename DAT::tdual_v_array k_v_t0;
+  // typename AT::t_v_array d_v_t0; v_t0 only used in comm routines (on host)
+  typename HAT::t_v_array h_v_t0;
+
+  typename AT::t_x_array x;
+  typename AT::t_v_array v;
+  typename HAT::t_v_array h_v;
+  typename AT::t_efloat_1d uCond, uMech;
+  typename HAT::t_efloat_1d h_uCond, h_uMech;
+  typename AT::t_int_1d type;
+  bool massPerI;
+  typename AT::t_float_1d_randomread masses;
+  typename AT::t_efloat_1d dpdTheta;
+
+  // Storage for the es_RNG state variables
+  typedef Kokkos::View es_RNGs_type;
+  es_RNGs_type d_rand_state;
+
+  double dtsqrt; // = sqrt(update->dt);
+  int ghostmax;
+  int nlocal, nghost;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist, d_numneigh;
+
+  int ssa_phaseCt;
+  typename AT::t_int_1d ssa_phaseLen;
+  typename AT::t_int_2d ssa_itemLoc, ssa_itemLen;
+
+  int ssa_gphaseCt;
+  typename AT::t_int_1d ssa_gphaseLen;
+  typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen;
+
+
+#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
+  template
+  KOKKOS_INLINE_FUNCTION
+  void ssa_update_dpd(int, int, int) const;  // Constant Temperature
+#endif
+  template
+  KOKKOS_INLINE_FUNCTION
+  void ssa_update_dpde(int, int, int) const; // Constant Energy
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Must use dpd/fdt pair_style with fix shardlow
+
+Self-explanatory.
+
+E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow
+
+E: A deterministic integrator must be specified after fix shardlow in input
+file (e.g. fix nve or fix nph).
+
+Self-explanatory.
+
+E: Cannot use constant temperature integration routines with DPD
+
+Self-explanatory.  Must use deterministic integrators such as nve or nph
+
+E: Fix shardlow does not yet support triclinic geometries
+
+Self-explanatory.
+
+E:  Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either
+reduce the number of processors requested, or change the cutoff/skin
+
+The Shardlow splitting algorithm requires the size of the sub-domain lengths
+to be are larger than twice the cutoff+skin.  Generally, the domain decomposition
+is dependant on the number of processors requested.
+
+*/
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
new file mode 100644
index 0000000000..602922d0ec
--- /dev/null
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -0,0 +1,104 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include "fix_wall_lj93_kokkos.h"
+#include "atom_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template 
+FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixWallLJ93(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+  virial_flag = 0;
+}
+
+/* ----------------------------------------------------------------------
+   interaction of all particles in group with a wall
+   m = index of wall coeffs
+   which = xlo,xhi,ylo,yhi,zlo,zhi
+   error if any particle is on or behind wall
+------------------------------------------------------------------------- */
+
+template 
+void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double coord_in)
+{
+  m = m_in;
+  coord = coord_in;
+
+  atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK);
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  mask = atomKK->k_mask.view();
+  DAT::tdual_int_scalar k_oneflag = DAT::tdual_int_scalar("fix:oneflag");
+  d_oneflag = k_oneflag.view();
+
+  int nlocal = atom->nlocal;
+
+  dim = which / 2;
+  side = which % 2;
+  if (side == 0) side = -1;
+
+  copymode = 1;
+  FixWallLJ93KokkosFunctor wp_functor(this);
+  Kokkos::parallel_reduce(nlocal,wp_functor,ewall);
+  copymode = 0;
+
+  atomKK->modified(execution_space, F_MASK);
+
+  k_oneflag.template modify();
+  k_oneflag.template sync();
+  if (k_oneflag.h_view()) error->one(FLERR,"Particle on or inside fix wall surface");
+}
+
+template 
+KOKKOS_INLINE_FUNCTION
+void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) const {
+  if (mask(i) & groupbit) {
+    double delta;
+    if (side < 0) delta = x(i,dim) - coord;
+    else delta = coord - x(i,dim);
+    if (delta >= cutoff[m]) return;
+    if (delta <= 0.0) {
+      d_oneflag() = 1;
+      return;
+    }
+    double rinv = 1.0/delta;
+    double r2inv = rinv*rinv;
+    double r4inv = r2inv*r2inv;
+    double r10inv = r4inv*r4inv*r2inv;
+    double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv);
+    f(i,dim) -= fwall;
+    ewall[0] += coeff3[m]*r4inv*r4inv*rinv -
+      coeff4[m]*r2inv*rinv - offset[m];
+    ewall[m+1] += fwall;
+  }
+}
+
+namespace LAMMPS_NS {
+template class FixWallLJ93Kokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixWallLJ93Kokkos;
+#endif
+}
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
new file mode 100644
index 0000000000..64f3c59a62
--- /dev/null
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(wall/lj93/kk,FixWallLJ93Kokkos)
+FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos)
+FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos)
+
+#else
+
+#ifndef LMP_FIX_WALL_LJ93_KOKKOS_H
+#define LMP_FIX_WALL_LJ93_KOKKOS_H
+
+#include "fix_wall_lj93.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template 
+class FixWallLJ93Kokkos : public FixWallLJ93 {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typedef double value_type[];
+
+  FixWallLJ93Kokkos(class LAMMPS *, int, char **);
+  void wall_particle(int, int, double);
+
+  int m;
+
+  KOKKOS_INLINE_FUNCTION
+  void wall_particle_item(int, value_type) const;
+
+ private:
+  int dim,side;
+  double coord;
+
+  typename AT::t_x_array x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d mask;
+  typename AT::t_int_scalar d_oneflag;
+};
+
+template 
+struct FixWallLJ93KokkosFunctor  {
+  typedef DeviceType device_type ;
+  typedef double value_type[];
+  const int value_count;
+
+  FixWallLJ93Kokkos c;
+  FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr):
+    c(*c_ptr),
+    value_count(c_ptr->m+1) {}
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i, value_type ewall) const {
+    c.wall_particle_item(i,ewall);
+  }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Particle on or inside fix wall surface
+
+Particles must be "exterior" to the wall in order for energy/force to
+be calculated.
+
+*/
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index 6871ef67ae..f107370514 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -15,8 +15,9 @@
 #include "gridcomm_kokkos.h"
 #include "comm.h"
 #include "kspace.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
+#include "kokkos_base.h"
 
 using namespace LAMMPS_NS;
 
@@ -126,8 +127,8 @@ template
 GridCommKokkos::~GridCommKokkos()
 {
   for (int i = 0; i < nswap; i++) {
-    //memory->destroy_kokkos(swap[i].k_packlist,swap[i].packlist);
-    //memory->destroy_kokkos(swap[i].k_unpacklist,swap[i].unpacklist);
+    //memoryKK->destroy_kokkos(swap[i].k_packlist,swap[i].packlist);
+    //memoryKK->destroy_kokkos(swap[i].k_unpacklist,swap[i].unpacklist);
   }
   memory->sfree(swap);
 
@@ -515,11 +516,14 @@ void GridCommKokkos::forward_comm(KSpace *kspace, int which)
   k_packlist.sync();
   k_unpacklist.sync();
 
+  KokkosBase* kspaceKKBase = dynamic_cast(kspace);
+
   for (int m = 0; m < nswap; m++) {
     if (swap[m].sendproc == me)
-      kspace->pack_forward_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+      kspaceKKBase->pack_forward_kspace_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
     else
-      kspace->pack_forward_kokkos(which,k_buf1,swap[m].npack,k_packlist,m);
+      kspaceKKBase->pack_forward_kspace_kokkos(which,k_buf1,swap[m].npack,k_packlist,m);
+    DeviceType::fence();
 
     if (swap[m].sendproc != me) {
       MPI_Irecv(k_buf2.view().ptr_on_device(),nforward*swap[m].nunpack,MPI_FFT_SCALAR,
@@ -529,7 +533,8 @@ void GridCommKokkos::forward_comm(KSpace *kspace, int which)
       MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
 
-    kspace->unpack_forward_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+    kspaceKKBase->unpack_forward_kspace_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+    DeviceType::fence();
   }
 }
 
@@ -544,11 +549,14 @@ void GridCommKokkos::reverse_comm(KSpace *kspace, int which)
   k_packlist.sync();
   k_unpacklist.sync();
 
+  KokkosBase* kspaceKKBase = dynamic_cast(kspace);
+
   for (int m = nswap-1; m >= 0; m--) {
     if (swap[m].recvproc == me)
-      kspace->pack_reverse_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+      kspaceKKBase->pack_reverse_kspace_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
     else
-      kspace->pack_reverse_kokkos(which,k_buf1,swap[m].nunpack,k_unpacklist,m);
+      kspaceKKBase->pack_reverse_kspace_kokkos(which,k_buf1,swap[m].nunpack,k_unpacklist,m);
+    DeviceType::fence();
 
     if (swap[m].recvproc != me) {
       MPI_Irecv(k_buf2.view().ptr_on_device(),nreverse*swap[m].npack,MPI_FFT_SCALAR,
@@ -558,7 +566,8 @@ void GridCommKokkos::reverse_comm(KSpace *kspace, int which)
       MPI_Wait(&request,MPI_STATUS_IGNORE);
     }
 
-    kspace->unpack_reverse_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+    kspaceKKBase->unpack_reverse_kspace_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+    DeviceType::fence();
   }
 }
 
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index c2cb7dfe2b..d2d465a250 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -26,7 +26,7 @@
 #include "force.h"
 #include "update.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -58,8 +58,8 @@ template
 ImproperClass2Kokkos::~ImproperClass2Kokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -78,15 +78,15 @@ void ImproperClass2Kokkos::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     //if(k_eatom.dimension_0()destroy_kokkos(k_eatom,eatom);
-      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view();
     //}
   }
   if (vflag_atom) {
     //if(k_vatom.dimension_0()destroy_kokkos(k_vatom,vatom);
-      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
       d_vatom = k_vatom.template view();
     //}
   }
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 1e58e18c51..49dd36ed19 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -26,7 +26,7 @@
 #include "force.h"
 #include "update.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -58,8 +58,8 @@ template
 ImproperHarmonicKokkos::~ImproperHarmonicKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -78,15 +78,15 @@ void ImproperHarmonicKokkos::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     //if(k_eatom.dimension_0()destroy_kokkos(k_eatom,eatom);
-      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+      memoryKK->destroy_kokkos(k_eatom,eatom);
+      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view();
     //}
   }
   if (vflag_atom) {
     //if(k_vatom.dimension_0()destroy_kokkos(k_vatom,vatom);
-      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+      memoryKK->destroy_kokkos(k_vatom,vatom);
+      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
       d_vatom = k_vatom.template view();
     //}
   }
@@ -309,8 +309,8 @@ void ImproperHarmonicKokkos::allocate()
   k_k = Kokkos::DualView("ImproperHarmonic::k",n+1);
   k_chi = Kokkos::DualView("ImproperHarmonic::chi",n+1);
 
-  d_k = k_k.d_view;
-  d_chi = k_chi.d_view;
+  d_k = k_k.template view();
+  d_chi = k_chi.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index b8be74ac1e..5a74223353 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -23,6 +23,7 @@
 #include "neighbor_kokkos.h"
 #include "neigh_list_kokkos.h"
 #include "error.h"
+#include "memory_kokkos.h"
 
 using namespace LAMMPS_NS;
 
@@ -33,6 +34,10 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   kokkos_exists = 1;
   lmp->kokkos = this;
 
+  delete memory;
+  memory = new MemoryKokkos(lmp);
+  memoryKK = (MemoryKokkos*) memory;
+
   auto_sync = 1;
 
   int me = 0;
@@ -123,8 +128,10 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   neighflag_qeq_set = 0;
   exchange_comm_classic = 0;
   forward_comm_classic = 0;
+  reverse_comm_classic = 0;
   exchange_comm_on_host = 0;
   forward_comm_on_host = 0;
+  reverse_comm_on_host = 0;
 
 #ifdef KILL_KOKKOS_ON_SIGSEGV
   signal(SIGSEGV, my_signal_handler);
@@ -158,8 +165,8 @@ void KokkosLMP::accelerator(int narg, char **arg)
   neighflag_qeq_set = 0;
   int newtonflag = 0;
   double binsize = 0.0;
-  exchange_comm_classic = forward_comm_classic = 0;
-  exchange_comm_on_host = forward_comm_on_host = 0;
+  exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
+  exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
 
   int iarg = 0;
   while (iarg < narg) {
@@ -200,13 +207,13 @@ void KokkosLMP::accelerator(int narg, char **arg)
     } else if (strcmp(arg[iarg],"comm") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"no") == 0) {
-        exchange_comm_classic = forward_comm_classic = 1;
+        exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1;
       } else if (strcmp(arg[iarg+1],"host") == 0) {
-        exchange_comm_classic = forward_comm_classic = 0;
-        exchange_comm_on_host = forward_comm_on_host = 1;
+        exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
+        exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 1;
       } else if (strcmp(arg[iarg+1],"device") == 0) {
-        exchange_comm_classic = forward_comm_classic = 0;
-        exchange_comm_on_host = forward_comm_on_host = 0;
+        exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
+        exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"comm/exchange") == 0) {
@@ -231,6 +238,17 @@ void KokkosLMP::accelerator(int narg, char **arg)
         forward_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"comm/reverse") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
+      if (strcmp(arg[iarg+1],"no") == 0) reverse_comm_classic = 1;
+      else if (strcmp(arg[iarg+1],"host") == 0) {
+        reverse_comm_classic = 0;
+        reverse_comm_on_host = 1;
+      } else if (strcmp(arg[iarg+1],"device") == 0) {
+        reverse_comm_classic = 0;
+        reverse_comm_on_host = 0;
+      } else error->all(FLERR,"Illegal package kokkos command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal package kokkos command");
   }
 
@@ -293,4 +311,4 @@ void KokkosLMP::my_signal_handler(int sig)
   if (sig == SIGSEGV) {
     kill(getpid(),SIGABRT);
   }
-}
\ No newline at end of file
+}
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 8e28b38cbf..7b7848f1f0 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -27,8 +27,10 @@ class KokkosLMP : protected Pointers {
   int neighflag_qeq_set;
   int exchange_comm_classic;
   int forward_comm_classic;
+  int reverse_comm_classic;
   int exchange_comm_on_host;
   int forward_comm_on_host;
+  int reverse_comm_on_host;
   int num_threads,ngpu;
   int numa;
   int auto_sync;
diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h
new file mode 100644
index 0000000000..3279cb2947
--- /dev/null
+++ b/src/KOKKOS/kokkos_base.h
@@ -0,0 +1,47 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef KOKKOS_BASE_H
+#define KOKKOS_BASE_H
+
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class KokkosBase {
+ public:
+  KokkosBase() {}
+
+  //Kspace
+  virtual void pack_forward_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+  virtual void unpack_forward_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+  virtual void pack_reverse_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+  virtual void unpack_reverse_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+
+  // Pair
+  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, 
+                                       int, DAT::tdual_xfloat_1d &, 
+                                       int, int *) {return 0;};
+  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
+
+  // Region
+  virtual void match_all_kokkos(int, DAT::tdual_int_1d) {}
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index 5b53b8ed05..6b6fc8610a 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -106,6 +106,71 @@ typedef double FFT_SCALAR;
     }
   };
 
+template
+struct t_scalar3 {
+  Scalar x,y,z;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3() {
+    x = 0; y = 0; z = 0;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3(const t_scalar3& rhs) {
+    x = rhs.x; y = rhs.y; z = rhs.z;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3(const Scalar& x_, const Scalar& y_, const Scalar& z_ ) {
+    x = x_; y = y_; z = z_;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3 operator= (const t_scalar3& rhs) {
+    x = rhs.x; y = rhs.y; z = rhs.z;
+    return *this;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3 operator= (const volatile t_scalar3& rhs) {
+    x = rhs.x; y = rhs.y; z = rhs.z;
+    return *this;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3 operator+= (const t_scalar3& rhs) {
+    x += rhs.x; y += rhs.y; z += rhs.z;
+    return *this;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  t_scalar3 operator+= (const volatile t_scalar3& rhs) volatile {
+    x += rhs.x; y += rhs.y; z += rhs.z;
+    return *this;
+  }
+};
+
+template
+KOKKOS_FORCEINLINE_FUNCTION
+t_scalar3 operator +
+  (const t_scalar3& a, const t_scalar3& b) {
+  return t_scalar3(a.x+b.x,a.y+b.y,a.z+b.z);
+}
+
+template
+KOKKOS_FORCEINLINE_FUNCTION
+t_scalar3 operator *
+  (const t_scalar3& a, const Scalar& b) {
+  return t_scalar3(a.x*b,a.y*b,a.z*b);
+}
+
+template
+KOKKOS_FORCEINLINE_FUNCTION
+t_scalar3 operator *
+  (const Scalar& b, const t_scalar3& a) {
+  return t_scalar3(a.x*b,a.y*b,a.z*b);
+}
+
 #if !defined(__CUDACC__) && !defined(__VECTOR_TYPES_H__)
   struct double2 {
     double x, y;
@@ -324,6 +389,8 @@ typedef double2 K_FLOAT2;
 typedef double4 K_FLOAT4;
 #endif
 
+typedef int T_INT;
+
 // ------------------------------------------------------------------------
 
 // LAMMPS types
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 8ade198c40..9f930faae2 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -11,6 +11,18 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#ifndef LMP_MEMORY_KOKKOS_H
+#define LMP_MEMORY_KOKKOS_H
+
+#include "memory.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class MemoryKokkos : public Memory {
+ public:
+  MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
+
 /* ----------------------------------------------------------------------
    Kokkos versions of create/grow/destroy multi-dimensional arrays
 ------------------------------------------------------------------------- */
@@ -279,3 +291,10 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type** &array)
   sfree(array);
   array = NULL;
 }
+
+};
+
+}
+
+#endif
+
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index 5e41787247..95ea105ad9 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -75,6 +75,10 @@ void NBinKokkos::bin_atoms_setup(int nall)
     k_bincount = DAT::tdual_int_1d("Neighbor::d_bincount",mbins);
     bincount = k_bincount.view();
   }
+  if (nall > k_atom2bin.d_view.dimension_0()) {
+    k_atom2bin = DAT::tdual_int_1d("Neighbor::d_atom2bin",nall);
+    atom2bin = k_atom2bin.view();
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -86,6 +90,10 @@ void NBinKokkos::bin_atoms()
 {
   last_bin = update->ntimestep;
 
+  k_bins.template sync();
+  k_bincount.template sync();
+  k_atom2bin.template sync();
+
   h_resize() = 1;
 
   while(h_resize() > 0) {
@@ -95,7 +103,6 @@ void NBinKokkos::bin_atoms()
     MemsetZeroFunctor f_zero;
     f_zero.ptr = (void*) k_bincount.view().ptr_on_device();
     Kokkos::parallel_for(mbins, f_zero);
-    DeviceType::fence();
 
     atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK);
     x = atomKK->k_x.view();
@@ -106,7 +113,6 @@ void NBinKokkos::bin_atoms()
     NPairKokkosBinAtomsFunctor f(*this);
 
     Kokkos::parallel_for(atom->nlocal+atom->nghost, f);
-    DeviceType::fence();
 
     deep_copy(h_resize, d_resize);
     if(h_resize()) {
@@ -117,6 +123,10 @@ void NBinKokkos::bin_atoms()
       c_bins = bins;
     }
   }
+
+  k_bins.template modify();
+  k_bincount.template modify();
+  k_atom2bin.template modify();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -127,6 +137,7 @@ void NBinKokkos::binatomsItem(const int &i) const
 {
   const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2));
 
+  atom2bin(i) = ibin;
   const int ac = Kokkos::atomic_fetch_add(&bincount[ibin], (int)1);
   if(ac < bins.dimension_1()) {
     bins(ibin, ac) = i;
diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h
index de3cf41d19..bf2ccc5908 100644
--- a/src/KOKKOS/nbin_kokkos.h
+++ b/src/KOKKOS/nbin_kokkos.h
@@ -44,11 +44,13 @@ class NBinKokkos : public NBinStandard {
   int atoms_per_bin;
   DAT::tdual_int_1d k_bincount;
   DAT::tdual_int_2d k_bins;
+  DAT::tdual_int_1d k_atom2bin;
 
   typename AT::t_int_1d bincount;
   const typename AT::t_int_1d_const c_bincount;
   typename AT::t_int_2d bins;
   typename AT::t_int_2d_const c_bins;
+  typename AT::t_int_1d atom2bin;
   typename AT::t_int_scalar d_resize;
   typename ArrayTypes::t_int_scalar h_resize;
   typename AT::t_x_array_randomread x;
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
new file mode 100644
index 0000000000..1a88165856
--- /dev/null
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -0,0 +1,307 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors:
+   James Larentzos (ARL) and Timothy I. Mattox (Engility Corporation)
+------------------------------------------------------------------------- */
+
+#include "nbin_ssa_kokkos.h"
+#include "neighbor.h"
+#include "atom_kokkos.h"
+#include "group.h"
+#include "domain.h"
+#include "comm.h"
+#include "update.h"
+#include "error.h"
+#include "atom_masks.h"
+
+// #include "memory_kokkos.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template
+NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp)
+{
+  atoms_per_bin = ghosts_per_gbin = 16;
+
+  d_resize = typename AT::t_int_scalar("NBinSSAKokkos::d_resize");
+  d_lbinxlo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinxlo");
+  d_lbinylo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinylo");
+  d_lbinzlo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinzlo");
+  d_lbinxhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinxhi");
+  d_lbinyhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinyhi");
+  d_lbinzhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinzhi");
+#ifndef KOKKOS_USE_CUDA_UVM
+  h_resize = Kokkos::create_mirror_view(d_resize);
+  h_lbinxlo = Kokkos::create_mirror_view(d_lbinxlo);
+  h_lbinylo = Kokkos::create_mirror_view(d_lbinylo);
+  h_lbinzlo = Kokkos::create_mirror_view(d_lbinzlo);
+  h_lbinxhi = Kokkos::create_mirror_view(d_lbinxhi);
+  h_lbinyhi = Kokkos::create_mirror_view(d_lbinyhi);
+  h_lbinzhi = Kokkos::create_mirror_view(d_lbinzhi);
+#else
+  h_resize = d_resize;
+  h_lbinxlo = d_lbinxlo;
+  h_lbinylo = d_lbinylo;
+  h_lbinzlo = d_lbinzlo;
+  h_lbinxhi = d_lbinxhi;
+  h_lbinyhi = d_lbinyhi;
+  h_lbinzhi = d_lbinzhi;
+#endif
+  h_resize() = 1;
+
+  k_gbincount = DAT::tdual_int_1d("NBinSSAKokkos::gbincount",8);
+  gbincount = k_gbincount.view();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void NBinSSAKokkos::bin_atoms_setup(int nall)
+{
+  if (mbins > (int) k_bins.h_view.dimension_0()) {
+    k_bins = DAT::tdual_int_2d("NBinSSAKokkos::bins",mbins,atoms_per_bin);
+    bins = k_bins.view();
+
+    k_bincount = DAT::tdual_int_1d("NBinSSAKokkos::bincount",mbins);
+    bincount = k_bincount.view();
+  }
+
+  ghosts_per_gbin = atom->nghost / 7; // estimate needed size
+
+  if (ghosts_per_gbin > (int) k_gbins.h_view.dimension_1()) {
+    k_gbins = DAT::tdual_int_2d("NBinSSAKokkos::gbins",8,ghosts_per_gbin);
+    gbins = k_gbins.view();
+  }
+
+  // Clear the local bin extent bounding box.
+  h_lbinxlo() = mbinx - 1; // Safe to = stencil->sx + 1
+  h_lbinylo() = mbiny - 1; // Safe to = stencil->sy + 1
+  h_lbinzlo() = mbinz - 1; // Safe to = stencil->sz + 1
+  h_lbinxhi() = 0; // Safe to = mbinx - stencil->sx - 1
+  h_lbinyhi() = 0; // Safe to = mbiny - stencil->sy - 1
+  h_lbinzhi() = 0; // Safe to = mbinz - stencil->sz - 1
+  deep_copy(d_lbinxlo, h_lbinxlo);
+  deep_copy(d_lbinylo, h_lbinylo);
+  deep_copy(d_lbinzlo, h_lbinzlo);
+  deep_copy(d_lbinxhi, h_lbinxhi);
+  deep_copy(d_lbinyhi, h_lbinyhi);
+  deep_copy(d_lbinzhi, h_lbinzhi);
+}
+
+/* ----------------------------------------------------------------------
+   bin owned and ghost atoms for the Shardlow Splitting Algorithm (SSA)
+   local atoms are in distinct bins (binhead[]) from the ghosts
+   ghost atoms are "binned" in gairhead_ssa[] instead
+     ghosts which are not in an Active Interaction Region (AIR) are skipped
+------------------------------------------------------------------------- */
+
+template
+void NBinSSAKokkos::bin_atoms()
+{
+  last_bin = update->ntimestep;
+
+  int nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+  int nall = nlocal + nghost;
+
+  atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK);
+  x = atomKK->k_x.view();
+
+  sublo_[0] = domain->sublo[0];
+  sublo_[1] = domain->sublo[1];
+  sublo_[2] = domain->sublo[2];
+  subhi_[0] = domain->subhi[0];
+  subhi_[1] = domain->subhi[1];
+  subhi_[2] = domain->subhi[2];
+
+  bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2];
+  bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2];
+
+  k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",nall);
+  binID = k_binID.view();
+
+  // find each local atom's binID
+  {
+    atoms_per_bin = 0;
+    NPairSSAKokkosBinIDAtomsFunctor f(*this);
+    Kokkos::parallel_reduce(nlocal, f, atoms_per_bin);
+  }
+  deep_copy(h_lbinxlo, d_lbinxlo);
+  deep_copy(h_lbinylo, d_lbinylo);
+  deep_copy(h_lbinzlo, d_lbinzlo);
+  deep_copy(h_lbinxhi, d_lbinxhi);
+  deep_copy(h_lbinyhi, d_lbinyhi);
+  deep_copy(h_lbinzhi, d_lbinzhi);
+
+  // find each ghost's binID (AIR number)
+  {
+    for (int i = 0; i < 8; i++) k_gbincount.h_view(i) = 0;
+    k_gbincount.modify();
+    k_gbincount.sync();
+    ghosts_per_gbin = 0;
+    NPairSSAKokkosBinIDGhostsFunctor f(*this);
+    Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin);
+  }
+
+  // actually bin the ghost atoms
+  {
+    if(ghosts_per_gbin > (int) gbins.dimension_1()) {
+      k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin);
+      gbins = k_gbins.view();
+    }
+    for (int i = 0; i < 8; i++) k_gbincount.h_view(i) = 0;
+    k_gbincount.modify();
+    k_gbincount.sync();
+
+    auto binID_ = binID;
+    auto gbincount_ = gbincount;
+    auto gbins_ = gbins;
+
+    Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall),
+      LAMMPS_LAMBDA (const int i) {
+      const int iAIR = binID_(i);
+      if (iAIR > 0) { // include only ghost atoms in an AIR
+        const int ac = Kokkos::atomic_fetch_add(&gbincount_[iAIR], (int)1);
+        gbins_(iAIR, ac) = i;
+      }
+    });
+    Kokkos::parallel_for(Kokkos::RangePolicy(1,8),
+      LAMMPS_LAMBDA (const int i) {
+      sortBin(gbincount_, gbins_, i);
+    });
+  }
+  c_gbins = gbins; // gbins won't change until the next bin_atoms
+
+  // actually bin the local atoms
+  {
+    if ((mbins > (int) bins.dimension_0()) ||
+        (atoms_per_bin > (int) bins.dimension_1())) {
+      k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin);
+      bins = k_bins.view();
+    }
+    MemsetZeroFunctor f_zero;
+    f_zero.ptr = (void*) k_bincount.view().ptr_on_device();
+    Kokkos::parallel_for(mbins, f_zero);
+
+    auto bincount_ = bincount;
+    auto bins_ = bins;
+
+    NPairSSAKokkosBinAtomsFunctor f(*this);
+    Kokkos::parallel_for(nlocal, f);
+
+    Kokkos::parallel_for(mbins,
+      LAMMPS_LAMBDA (const int i) {
+      sortBin(bincount_, bins_, i);
+    });
+  }
+  k_bins.modify();
+  k_bincount.modify();
+  c_bins = bins; // bins won't change until the next bin_atoms
+
+  k_gbins.modify();
+  k_gbincount.modify();
+
+//now dispose of the k_binID array
+  k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",0);
+  binID = k_binID.view();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void NBinSSAKokkos::binAtomsItem(const int &i) const
+{
+  const int ibin = binID(i);
+  const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1);
+  bins(ibin, ac) = i;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void NBinSSAKokkos::binIDAtomsItem(const int &i, int &update) const
+{
+  int loc[3];
+  const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0]));
+  binID(i) = ibin;
+
+  // Find the bounding box of the local atoms in the bins
+  if (loc[0] < d_lbinxlo()) Kokkos::atomic_fetch_min(&d_lbinxlo(),loc[0]);
+  if (loc[0] >= d_lbinxhi()) Kokkos::atomic_fetch_max(&d_lbinxhi(),loc[0] + 1);
+  if (loc[1] < d_lbinylo()) Kokkos::atomic_fetch_min(&d_lbinylo(),loc[1]);
+  if (loc[1] >= d_lbinyhi()) Kokkos::atomic_fetch_max(&d_lbinyhi(),loc[1] + 1);
+  if (loc[2] < d_lbinzlo()) Kokkos::atomic_fetch_min(&d_lbinzlo(),loc[2]);
+  if (loc[2] >= d_lbinzhi()) Kokkos::atomic_fetch_max(&d_lbinzhi(),loc[2] + 1);
+
+  const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1);
+  if (update <= ac) update = ac + 1;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const
+{
+  const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2));
+  binID(i) = iAIR;
+  if (iAIR > 0) { // include only ghost atoms in an AIR
+    const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1);
+    if (update <= ac) update = ac + 1;
+  }
+}
+
+// An implementation of heapsort without recursion
+template
+KOKKOS_INLINE_FUNCTION
+void NBinSSAKokkos::sortBin(
+      typename AT::t_int_1d gbincount,
+      typename AT::t_int_2d gbins,
+      const int &ibin)
+{
+  int n = gbincount(ibin);
+  int i = n/2;
+  int t;
+
+  do { /* Loops until bin is sorted */
+    if (i > 0) { /* First stage - Sorting the heap */
+      i--;           /* Save its index to i */
+      t = gbins(ibin, i);    /* Save parent value to t */
+    } else {     /* Second stage - Extracting elements in-place */
+      if ((--n) <= 0) return; /* When the heap is empty, we are done */
+      t = gbins(ibin, n);    /* Save last value (it will be overwritten) */
+      gbins(ibin, n) = gbins(ibin, 0); /* Save largest value at the end of the bin */
+    }
+    int parent = i; /* We will start pushing down t from parent */
+    int child = i*2 + 1; /* parent's left child */
+    /* Sift operation - pushing the value of t down the heap */
+    while (child < n) {
+      /* Choose the largest child */
+      if ((child + 1 < n) && (gbins(ibin, child + 1) > gbins(ibin, child))) ++child;
+      if (gbins(ibin, child) <= t) break; /* t's place is found */
+      gbins(ibin, parent) = gbins(ibin, child); /* Move the largest child up */
+      parent = child; /* Move parent pointer to this child */
+      child = parent*2+1; /* Find the next child */
+    }
+    gbins(ibin, parent) = t; /* We save t in the heap */
+  } while(1);
+}
+
+namespace LAMMPS_NS {
+template class NBinSSAKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class NBinSSAKokkos;
+#endif
+}
diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h
new file mode 100644
index 0000000000..cc98859913
--- /dev/null
+++ b/src/KOKKOS/nbin_ssa_kokkos.h
@@ -0,0 +1,246 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NBIN_CLASS
+
+NBinStyle(ssa/kk/host,
+          NBinSSAKokkos,
+          NB_SSA | NB_KOKKOS_HOST)
+
+NBinStyle(ssa/kk/device,
+          NBinSSAKokkos,
+          NB_SSA | NB_KOKKOS_DEVICE)
+
+#else
+
+#ifndef LMP_NBIN_SSA_KOKKOS_H
+#define LMP_NBIN_SSA_KOKKOS_H
+
+#include "nbin_standard.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template
+class NBinSSAKokkos : public NBinStandard {
+ public:
+  typedef ArrayTypes AT;
+
+  NBinSSAKokkos(class LAMMPS *);
+  ~NBinSSAKokkos() {}
+  void bin_atoms_setup(int);
+  void bin_atoms();
+
+   // temporary array to hold the binID for each atom
+  DAT::tdual_int_1d k_binID;
+  typename AT::t_int_1d binID;
+  typename AT::t_int_1d_const c_binID;
+
+  int atoms_per_bin;
+  DAT::tdual_int_1d k_bincount;
+  DAT::tdual_int_2d k_bins;
+  typename AT::t_int_1d bincount;
+  typename AT::t_int_2d bins;
+  typename AT::t_int_2d_const c_bins;
+
+  int ghosts_per_gbin;
+  DAT::tdual_int_1d k_gbincount;
+  DAT::tdual_int_2d k_gbins;
+  typename AT::t_int_1d gbincount;
+  typename AT::t_int_2d gbins;
+  typename AT::t_int_2d_const c_gbins;
+
+  typename AT::t_int_scalar d_resize;
+  typename ArrayTypes::t_int_scalar h_resize;
+  typename AT::t_x_array_randomread x;
+
+  // Bounds of the local atoms in the bins array
+  typename AT::t_int_scalar d_lbinxlo;  // lowest local bin x-dim coordinate
+  typename AT::t_int_scalar d_lbinylo;  // lowest local bin y-dim coordinate
+  typename AT::t_int_scalar d_lbinzlo;  // lowest local bin z-dim coordinate
+  typename AT::t_int_scalar d_lbinxhi;  // highest local bin x-dim coordinate
+  typename AT::t_int_scalar d_lbinyhi;  // highest local bin y-dim coordinate
+  typename AT::t_int_scalar d_lbinzhi;  // highest local bin z-dim coordinate
+  typename ArrayTypes::t_int_scalar h_lbinxlo;
+  typename ArrayTypes::t_int_scalar h_lbinylo;
+  typename ArrayTypes::t_int_scalar h_lbinzlo;
+  typename ArrayTypes::t_int_scalar h_lbinxhi;
+  typename ArrayTypes::t_int_scalar h_lbinyhi;
+  typename ArrayTypes::t_int_scalar h_lbinzhi;
+
+
+  KOKKOS_INLINE_FUNCTION
+  void binAtomsItem(const int &i) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void binIDAtomsItem(const int &i, int &update) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void binIDGhostsItem(const int &i, int &update) const;
+
+  static KOKKOS_INLINE_FUNCTION
+  void sortBin(
+      typename AT::t_int_1d gbincount,
+      typename AT::t_int_2d gbins,
+      const int &ibin);
+
+/* ----------------------------------------------------------------------
+   convert atom coords into the ssa active interaction region number
+------------------------------------------------------------------------- */
+  KOKKOS_INLINE_FUNCTION
+  int coord2ssaAIR(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const
+  {
+    int ix, iy, iz;
+    ix = iy = iz = 0;
+    if (z < sublo_[2]) iz = -1;
+    if (z >= subhi_[2]) iz = 1;
+    if (y < sublo_[1]) iy = -1;
+    if (y >= subhi_[1]) iy = 1;
+    if (x < sublo_[0]) ix = -1;
+    if (x >= subhi_[0]) ix = 1;
+    if(iz < 0){
+      return -1;
+    } else if(iz == 0){
+      if( iy<0 ) return -1; // bottom left/middle/right
+      if( (iy==0) && (ix<0)  ) return -1; // left atoms
+      if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms
+      if( (iy==0) && (ix>0)  ) return 2; // Right atoms
+      if( (iy>0)  && (ix==0) ) return 1; // Top-middle atoms
+      if( (iy>0)  && (ix!=0) ) return 3; // Top-right and top-left atoms
+    } else { // iz > 0
+      if((ix==0) && (iy==0)) return 4; // Back atoms
+      if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms
+      if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms
+      if((ix!=0) && (iy!=0)) return 7; // Back corner atoms
+    }
+    return -2;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const
+  {
+    int ix,iy,iz;
+
+    if (x >= bboxhi_[0])
+      ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx;
+    else if (x >= bboxlo_[0]) {
+      ix = static_cast ((x-bboxlo_[0])*bininvx);
+      ix = MIN(ix,nbinx-1);
+    } else
+      ix = static_cast ((x-bboxlo_[0])*bininvx) - 1;
+
+    if (y >= bboxhi_[1])
+      iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny;
+    else if (y >= bboxlo_[1]) {
+      iy = static_cast ((y-bboxlo_[1])*bininvy);
+      iy = MIN(iy,nbiny-1);
+    } else
+      iy = static_cast ((y-bboxlo_[1])*bininvy) - 1;
+
+    if (z >= bboxhi_[2])
+      iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz;
+    else if (z >= bboxlo_[2]) {
+      iz = static_cast ((z-bboxlo_[2])*bininvz);
+      iz = MIN(iz,nbinz-1);
+    } else
+      iz = static_cast ((z-bboxlo_[2])*bininvz) - 1;
+
+    i[0] = ix - mbinxlo;
+    i[1] = iy - mbinylo;
+    i[2] = iz - mbinzlo;
+
+    return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
+  }
+
+ private:
+  double bboxlo_[3],bboxhi_[3];
+  double sublo_[3], subhi_[3];
+};
+
+template
+struct NPairSSAKokkosBinAtomsFunctor {
+  typedef DeviceType device_type;
+
+  const NBinSSAKokkos c;
+
+  NPairSSAKokkosBinAtomsFunctor(const NBinSSAKokkos &_c):
+    c(_c) {};
+  ~NPairSSAKokkosBinAtomsFunctor() {}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int & i) const {
+    c.binAtomsItem(i);
+  }
+};
+
+template
+struct NPairSSAKokkosBinIDAtomsFunctor {
+  typedef DeviceType device_type;
+  typedef int value_type;
+
+  const NBinSSAKokkos c;
+
+  NPairSSAKokkosBinIDAtomsFunctor(const NBinSSAKokkos &_c):
+    c(_c) {};
+  ~NPairSSAKokkosBinIDAtomsFunctor() {}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int & i, value_type& update) const {
+    c.binIDAtomsItem(i, update);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join (volatile value_type& dst,
+             const volatile value_type& src) const {
+    if (dst < src) dst = src;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init (value_type& dst) const {
+    dst = INT_MIN;
+  }
+};
+
+template
+struct NPairSSAKokkosBinIDGhostsFunctor {
+  typedef DeviceType device_type;
+  typedef int value_type;
+
+  const NBinSSAKokkos c;
+
+  NPairSSAKokkosBinIDGhostsFunctor(const NBinSSAKokkos &_c):
+    c(_c) {};
+  ~NPairSSAKokkosBinIDGhostsFunctor() {}
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int & i, value_type& update) const {
+    c.binIDGhostsItem(i, update);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join (volatile value_type& dst,
+             const volatile value_type& src) const {
+    if (dst < src) dst = src;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void init (value_type& dst) const {
+    dst = INT_MIN;
+  }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index 767def70c2..3ecc8b5e51 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -24,7 +24,7 @@
 #include "domain_kokkos.h"
 #include "output.h"
 #include "thermo.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "modify.h"
 #include "fix.h"
@@ -80,27 +80,27 @@ void NeighBondKokkos::init_topology_kk() {
   if (atom->molecular && atom->nbonds && maxbond == 0) {
     if (nprocs == 1) maxbond = atom->nbonds;
     else maxbond = static_cast (LB_FACTOR * atom->nbonds / nprocs);
-    memory->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
+    memoryKK->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
   }
 
   if (atom->molecular && atom->nangles && maxangle == 0) {
     if (nprocs == 1) maxangle = atom->nangles;
     else maxangle = static_cast (LB_FACTOR * atom->nangles / nprocs);
-    memory->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
+    memoryKK->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
   }
 
   if (atom->molecular && atom->ndihedrals && maxdihedral == 0) {
     if (nprocs == 1) maxdihedral = atom->ndihedrals;
     else maxdihedral = static_cast
            (LB_FACTOR * atom->ndihedrals / nprocs);
-    memory->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
+    memoryKK->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
   }
 
   if (atom->molecular && atom->nimpropers && maximproper == 0) {
     if (nprocs == 1) maximproper = atom->nimpropers;
     else maximproper = static_cast
            (LB_FACTOR * atom->nimpropers / nprocs);
-    memory->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
+    memoryKK->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
   }
 
   // set flags that determine which topology neighboring routines to use
@@ -274,7 +274,6 @@ void NeighBondKokkos::bond_all()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -284,7 +283,7 @@ void NeighBondKokkos::bond_all()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maxbond = neighbor->nbondlist + BONDDELTA;
-      memory->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
+      memoryKK->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
       v_bondlist = k_bondlist.view();
     }
   } while (h_fail_flag());
@@ -307,6 +306,8 @@ void NeighBondKokkos::bond_all()
             "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_bondlist.modify();
 }
 
 template
@@ -368,7 +369,6 @@ void NeighBondKokkos::bond_partial()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -378,7 +378,7 @@ void NeighBondKokkos::bond_partial()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maxbond = neighbor->nbondlist + BONDDELTA;
-      memory->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
+      memoryKK->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
       v_bondlist = k_bondlist.view();
     }
   } while (h_fail_flag());
@@ -401,6 +401,8 @@ void NeighBondKokkos::bond_partial()
             "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_bondlist.modify();
 }
 
 template
@@ -435,9 +437,10 @@ void NeighBondKokkos::bond_check()
   int flag = 0;
 
   update_domain_variables();
+  atomKK->sync(execution_space, X_MASK);
+  k_bondlist.sync();
 
   Kokkos::parallel_reduce(Kokkos::RangePolicy(0,neighbor->nbondlist),*this,flag);
-  DeviceType::fence();
 
   int flag_all;
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
@@ -488,7 +491,6 @@ void NeighBondKokkos::angle_all()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -498,7 +500,7 @@ void NeighBondKokkos::angle_all()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maxangle = neighbor->nanglelist + BONDDELTA;
-      memory->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
+      memoryKK->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
       v_anglelist = k_anglelist.view();
     }
   } while (h_fail_flag());
@@ -521,6 +523,8 @@ void NeighBondKokkos::angle_all()
             "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_anglelist.modify();
 }
 
 template
@@ -589,7 +593,6 @@ void NeighBondKokkos::angle_partial()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -599,7 +602,7 @@ void NeighBondKokkos::angle_partial()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maxangle = neighbor->nanglelist + BONDDELTA;
-      memory->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
+      memoryKK->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
       v_anglelist = k_anglelist.view();
     }
   } while (h_fail_flag());
@@ -622,6 +625,8 @@ void NeighBondKokkos::angle_partial()
             "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_anglelist.modify();
 }
 
 template
@@ -664,9 +669,10 @@ void NeighBondKokkos::angle_check()
   // in case angle potential computes any of them
 
   update_domain_variables();
+  atomKK->sync(execution_space, X_MASK);
+  k_anglelist.sync();
 
   Kokkos::parallel_reduce(Kokkos::RangePolicy(0,neighbor->nanglelist),*this,flag);
-  DeviceType::fence();
 
   int flag_all;
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
@@ -729,7 +735,6 @@ void NeighBondKokkos::dihedral_all()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -739,7 +744,7 @@ void NeighBondKokkos::dihedral_all()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maxdihedral = neighbor->ndihedrallist + BONDDELTA;
-      memory->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
+      memoryKK->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
       v_dihedrallist = k_dihedrallist.view();
     }
   } while (h_fail_flag());
@@ -762,6 +767,8 @@ void NeighBondKokkos::dihedral_all()
             "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_dihedrallist.modify();
 }
 
 template
@@ -835,7 +842,6 @@ void NeighBondKokkos::dihedral_partial()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -845,7 +851,7 @@ void NeighBondKokkos::dihedral_partial()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maxdihedral = neighbor->ndihedrallist + BONDDELTA;
-      memory->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
+      memoryKK->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
       v_dihedrallist = k_dihedrallist.view();
     }
   } while (h_fail_flag());
@@ -868,6 +874,8 @@ void NeighBondKokkos::dihedral_partial()
             "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_dihedrallist.modify();
 }
 
 template
@@ -915,9 +923,10 @@ void NeighBondKokkos::dihedral_check(int nlist, typename AT::t_int_2
   // in case dihedral/improper potential computes any of them
 
   update_domain_variables();
+  atomKK->sync(execution_space, X_MASK);
+  k_dihedrallist.sync();
 
   Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlist),*this,flag);
-  DeviceType::fence();
 
   int flag_all;
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
@@ -997,7 +1006,6 @@ void NeighBondKokkos::improper_all()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -1007,7 +1015,7 @@ void NeighBondKokkos::improper_all()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maximproper = neighbor->nimproperlist + BONDDELTA;
-      memory->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
+      memoryKK->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
       v_improperlist = k_improperlist.view();
     }
   } while (h_fail_flag());
@@ -1030,6 +1038,8 @@ void NeighBondKokkos::improper_all()
             "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_improperlist.modify();
 }
 
 template
@@ -1103,7 +1113,6 @@ void NeighBondKokkos::improper_partial()
     k_fail_flag.template sync();
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,nmissing);
-    DeviceType::fence();
 
     k_nlist.template modify();
     k_nlist.template sync();
@@ -1113,7 +1122,7 @@ void NeighBondKokkos::improper_partial()
     k_fail_flag.template sync();
     if (h_fail_flag()) {
       maximproper = neighbor->nimproperlist + BONDDELTA;
-      memory->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
+      memoryKK->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
       v_improperlist = k_improperlist.view();
     }
   } while (h_fail_flag());
@@ -1136,6 +1145,8 @@ void NeighBondKokkos::improper_partial()
             "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
     if (me == 0) error->warning(FLERR,str);
   }
+
+  k_improperlist.modify();
 }
 
 template
diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index caf2dfee56..98294a802a 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -13,7 +13,7 @@
 
 #include "neigh_list_kokkos.h"
 #include "atom.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 
 using namespace LAMMPS_NS;
 
@@ -49,15 +49,6 @@ void NeighListKokkos::grow(int nmax)
   d_neighbors =
     typename ArrayTypes::t_neighbors_2d("neighlist:neighbors",
                                                 maxatoms,maxneighs);
-
-  memory->sfree(firstneigh);
-  memory->sfree(firstdouble);
-
-  firstneigh = (int **) memory->smalloc(maxatoms*sizeof(int *),
-                                        "neighlist:firstneigh");
-  if (dnum)
-    firstdouble = (double **) memory->smalloc(maxatoms*sizeof(double *),
-                                              "neighlist:firstdouble");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h
index c887bd13b7..1c433f321c 100644
--- a/src/KOKKOS/neigh_list_kokkos.h
+++ b/src/KOKKOS/neigh_list_kokkos.h
@@ -48,7 +48,7 @@ class AtomNeighborsConst
   const int num_neighs;
 
   KOKKOS_INLINE_FUNCTION
-  AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs,
+  AtomNeighborsConst(const int* const & firstneigh, const int & _num_neighs,
                      const int & stride):
   _firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {};
   KOKKOS_INLINE_FUNCTION
@@ -82,6 +82,14 @@ public:
                          &d_neighbors(i,1)-&d_neighbors(i,0));
   }
 
+  KOKKOS_INLINE_FUNCTION
+  static AtomNeighborsConst static_neighbors_const(int i,
+           typename ArrayTypes::t_neighbors_2d_const const& d_neighbors,
+           typename ArrayTypes::t_int_1d_const const& d_numneigh) {
+    return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i),
+                              &d_neighbors(i,1)-&d_neighbors(i,0));
+  }
+
   KOKKOS_INLINE_FUNCTION
   AtomNeighborsConst get_neighbors_const(const int &i) const {
     return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i),
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index e40e6a238c..8d36add10b 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -12,11 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "neighbor_kokkos.h"
-#include "atom.h"
+#include "atom_kokkos.h"
 #include "pair.h"
 #include "fix.h"
 #include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "update.h"
 #include "atom_masks.h"
 #include "error.h"
@@ -52,24 +52,24 @@ NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp),
 NeighborKokkos::~NeighborKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_cutneighsq,cutneighsq);
+    memoryKK->destroy_kokkos(k_cutneighsq,cutneighsq);
     cutneighsq = NULL;
 
-    memory->destroy_kokkos(k_ex_type,ex_type);
-    memory->destroy_kokkos(k_ex1_type,ex1_type);
-    memory->destroy_kokkos(k_ex2_type,ex2_type);
-    memory->destroy_kokkos(k_ex1_group,ex1_group);
-    memory->destroy_kokkos(k_ex2_group,ex2_group);
-    memory->destroy_kokkos(k_ex_mol_group,ex_mol_group);
-    memory->destroy_kokkos(k_ex1_bit,ex1_bit);
-    memory->destroy_kokkos(k_ex2_bit,ex2_bit);
-    memory->destroy_kokkos(k_ex_mol_bit,ex_mol_bit);
-    memory->destroy_kokkos(k_ex_mol_intra,ex_mol_intra);
+    memoryKK->destroy_kokkos(k_ex_type,ex_type);
+    memoryKK->destroy_kokkos(k_ex1_type,ex1_type);
+    memoryKK->destroy_kokkos(k_ex2_type,ex2_type);
+    memoryKK->destroy_kokkos(k_ex1_group,ex1_group);
+    memoryKK->destroy_kokkos(k_ex2_group,ex2_group);
+    memoryKK->destroy_kokkos(k_ex_mol_group,ex_mol_group);
+    memoryKK->destroy_kokkos(k_ex1_bit,ex1_bit);
+    memoryKK->destroy_kokkos(k_ex2_bit,ex2_bit);
+    memoryKK->destroy_kokkos(k_ex_mol_bit,ex_mol_bit);
+    memoryKK->destroy_kokkos(k_ex_mol_intra,ex_mol_intra);
 
-    memory->destroy_kokkos(k_bondlist,bondlist);
-    memory->destroy_kokkos(k_anglelist,anglelist);
-    memory->destroy_kokkos(k_dihedrallist,dihedrallist);
-    memory->destroy_kokkos(k_improperlist,improperlist);
+    memoryKK->destroy_kokkos(k_bondlist,bondlist);
+    memoryKK->destroy_kokkos(k_anglelist,anglelist);
+    memoryKK->destroy_kokkos(k_dihedrallist,dihedrallist);
+    memoryKK->destroy_kokkos(k_improperlist,improperlist);
   }
 }
 
@@ -90,7 +90,7 @@ void NeighborKokkos::init()
 
 void NeighborKokkos::init_cutneighsq_kokkos(int n)
 {
-  memory->create_kokkos(k_cutneighsq,cutneighsq,n+1,n+1,"neigh:cutneighsq");
+  memoryKK->create_kokkos(k_cutneighsq,cutneighsq,n+1,n+1,"neigh:cutneighsq");
   k_cutneighsq.modify();
 }
 
@@ -112,7 +112,7 @@ void NeighborKokkos::create_kokkos_list(int i)
 
 void NeighborKokkos::init_ex_type_kokkos(int n)
 {
-  memory->create_kokkos(k_ex_type,ex_type,n+1,n+1,"neigh:ex_type");
+  memoryKK->create_kokkos(k_ex_type,ex_type,n+1,n+1,"neigh:ex_type");
   k_ex_type.modify();
 }
 
@@ -120,9 +120,9 @@ void NeighborKokkos::init_ex_type_kokkos(int n)
 
 void NeighborKokkos::init_ex_bit_kokkos()
 {
-  memory->create_kokkos(k_ex1_bit, ex1_bit, nex_group, "neigh:ex1_bit");
+  memoryKK->create_kokkos(k_ex1_bit, ex1_bit, nex_group, "neigh:ex1_bit");
   k_ex1_bit.modify();
-  memory->create_kokkos(k_ex2_bit, ex2_bit, nex_group, "neigh:ex2_bit");
+  memoryKK->create_kokkos(k_ex2_bit, ex2_bit, nex_group, "neigh:ex2_bit");
   k_ex2_bit.modify();
 }
 
@@ -130,7 +130,7 @@ void NeighborKokkos::init_ex_bit_kokkos()
 
 void NeighborKokkos::init_ex_mol_bit_kokkos()
 {
-  memory->create_kokkos(k_ex_mol_bit, ex_mol_bit, nex_mol, "neigh:ex_mol_bit");
+  memoryKK->create_kokkos(k_ex_mol_bit, ex_mol_bit, nex_mol, "neigh:ex_mol_bit");
   k_ex_mol_bit.modify();
 }
 
@@ -138,7 +138,7 @@ void NeighborKokkos::init_ex_mol_bit_kokkos()
 
 void NeighborKokkos::grow_ex_mol_intra_kokkos()
 {
-  memory->grow_kokkos(k_ex_mol_intra, ex_mol_intra, maxex_mol, "neigh:ex_mol_intra");
+  memoryKK->grow_kokkos(k_ex_mol_intra, ex_mol_intra, maxex_mol, "neigh:ex_mol_intra");
   k_ex_mol_intra.modify();
 }
 
@@ -206,7 +206,6 @@ int NeighborKokkos::check_distance_kokkos()
   int flag = 0;
   copymode = 1;
   Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,flag);
-  DeviceType::fence();
   copymode = 0;
 
   int flagall;
@@ -273,7 +272,6 @@ void NeighborKokkos::build_kokkos(int topoflag)
     }
     copymode = 1;
     Kokkos::parallel_for(Kokkos::RangePolicy >(0,nlocal),*this);
-    DeviceType::fence();
     copymode = 0;
     xhold.modify();
     if (boxcheck) {
@@ -312,9 +310,9 @@ void NeighborKokkos::build_kokkos(int topoflag)
   // build pairwise lists for all perpetual NPair/NeighList
   // grow() with nlocal/nall args so that only realloc if have to
 
-  atomKK->sync(Host,ALL_MASK);
   for (i = 0; i < npair_perpetual; i++) {
     m = plist[i];
+    if (!lists[m]->kokkos) atomKK->sync(Host,ALL_MASK);
     if (!lists[m]->copy) lists[m]->grow(nlocal,nall);
     neigh_pair[m]->build_setup();
     neigh_pair[m]->build(lists[m]);
@@ -337,29 +335,29 @@ void NeighborKokkos::operator()(TagNeighborXhold, const int &i) cons
 /* ---------------------------------------------------------------------- */
 
 void NeighborKokkos::modify_ex_type_grow_kokkos(){
-  memory->grow_kokkos(k_ex1_type,ex1_type,maxex_type,"neigh:ex1_type");
+  memoryKK->grow_kokkos(k_ex1_type,ex1_type,maxex_type,"neigh:ex1_type");
   k_ex1_type.modify();
-  memory->grow_kokkos(k_ex2_type,ex2_type,maxex_type,"neigh:ex2_type");
+  memoryKK->grow_kokkos(k_ex2_type,ex2_type,maxex_type,"neigh:ex2_type");
   k_ex2_type.modify();
 }
 
 /* ---------------------------------------------------------------------- */
 void NeighborKokkos::modify_ex_group_grow_kokkos(){
-  memory->grow_kokkos(k_ex1_group,ex1_group,maxex_group,"neigh:ex1_group");
+  memoryKK->grow_kokkos(k_ex1_group,ex1_group,maxex_group,"neigh:ex1_group");
   k_ex1_group.modify();
-  memory->grow_kokkos(k_ex2_group,ex2_group,maxex_group,"neigh:ex2_group");
+  memoryKK->grow_kokkos(k_ex2_group,ex2_group,maxex_group,"neigh:ex2_group");
   k_ex2_group.modify();
 }
 
 /* ---------------------------------------------------------------------- */
 void NeighborKokkos::modify_mol_group_grow_kokkos(){
-  memory->grow_kokkos(k_ex_mol_group,ex_mol_group,maxex_mol,"neigh:ex_mol_group");
+  memoryKK->grow_kokkos(k_ex_mol_group,ex_mol_group,maxex_mol,"neigh:ex_mol_group");
   k_ex_mol_group.modify();
 }
 
 /* ---------------------------------------------------------------------- */
 void NeighborKokkos::modify_mol_intra_grow_kokkos(){
-  memory->grow_kokkos(k_ex_mol_intra,ex_mol_intra,maxex_mol,"neigh:ex_mol_intra");
+  memoryKK->grow_kokkos(k_ex_mol_intra,ex_mol_intra,maxex_mol,"neigh:ex_mol_intra");
   k_ex_mol_intra.modify();
 }
 
@@ -387,16 +385,6 @@ void NeighborKokkos::build_topology() {
     k_dihedrallist = neighbond_device.k_dihedrallist;
     k_improperlist = neighbond_device.k_improperlist;
 
-    k_bondlist.sync();
-    k_anglelist.sync();
-    k_dihedrallist.sync();
-    k_improperlist.sync();
-
-    k_bondlist.modify();
-    k_anglelist.modify();
-    k_dihedrallist.modify();
-    k_improperlist.modify();
-
     // Transfer topology neighbor lists to Host for non-Kokkos styles
  
     if (force->bond && force->bond->execution_space == Host)
@@ -415,15 +403,5 @@ void NeighborKokkos::build_topology() {
     k_anglelist = neighbond_host.k_anglelist;
     k_dihedrallist = neighbond_host.k_dihedrallist;
     k_improperlist = neighbond_host.k_improperlist;
-
-    k_bondlist.sync();
-    k_anglelist.sync();
-    k_dihedrallist.sync();
-    k_improperlist.sync();
-
-    k_bondlist.modify();
-    k_anglelist.modify();
-    k_dihedrallist.modify();
-    k_improperlist.modify();
   }
 }
diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
index 6835d8c1b5..8702816033 100644
--- a/src/KOKKOS/npair_copy_kokkos.cpp
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -41,10 +41,7 @@ void NPairCopyKokkos::build(NeighList *list)
   list->gnum = listcopy->gnum;
   list->ilist = listcopy->ilist;
   list->numneigh = listcopy->numneigh;
-  list->firstneigh = listcopy->firstneigh;
-  list->firstdouble = listcopy->firstdouble;
   list->ipage = listcopy->ipage;
-  list->dpage = listcopy->dpage;
 
   NeighListKokkos* list_kk = (NeighListKokkos*) list;
   NeighListKokkos* listcopy_kk = (NeighListKokkos*) list->listcopy;
diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp
new file mode 100644
index 0000000000..67481985da
--- /dev/null
+++ b/src/KOKKOS/npair_halffull_kokkos.cpp
@@ -0,0 +1,128 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_kokkos.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "atom_kokkos.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template
+NPairHalffullKokkos::NPairHalffullKokkos(LAMMPS *lmp) : NPair(lmp) {
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+}
+
+/* ----------------------------------------------------------------------
+   build half list from full list
+   pair stored once if i,j are both owned and i < j
+   pair stored by me if j is ghost (also stored by proc owning j)
+   works if full list is a skip list
+   works for owned (non-ghost) list, also for ghost list
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
+------------------------------------------------------------------------- */
+
+template
+void NPairHalffullKokkos::build(NeighList *list)
+{
+  if (NEWTON) {
+    x = atomKK->k_x.view();
+    atomKK->sync(execution_space,X_MASK);
+  }
+  nlocal = atom->nlocal;
+
+  NeighListKokkos* k_list_full = static_cast*>(list->listfull);
+  d_ilist_full = k_list_full->d_ilist;
+  d_numneigh_full = k_list_full->d_numneigh;
+  d_neighbors_full = k_list_full->d_neighbors;
+  int inum_full = list->listfull->inum;
+  if (list->ghost) inum_full += list->listfull->gnum;
+
+  NeighListKokkos* k_list = static_cast*>(list);
+  k_list->maxneighs = k_list_full->maxneighs; // simple, but could be made more memory efficient
+  k_list->grow(atom->nmax);
+  d_ilist = k_list->d_ilist;
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+
+  // loop over parent full list
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,inum_full),*this);
+
+  list->inum = k_list_full->inum;
+  list->gnum = k_list_full->gnum;
+  k_list->k_ilist.template modify();
+
+  copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void NPairHalffullKokkos::operator()(TagNPairHalffullCompute, const int &ii) const {
+  int n = 0;
+
+  const int i = d_ilist_full(ii);
+  F_FLOAT xtmp,ytmp,ztmp;
+  if (NEWTON) {
+    xtmp = x(i,0);
+    ytmp = x(i,1);
+    ztmp = x(i,2);
+  }
+
+  // loop over full neighbor list
+
+  const int jnum = d_numneigh_full(i);
+  const AtomNeighbors neighbors_i = AtomNeighbors(&d_neighbors(i,0),d_numneigh(i),
+                                                  &d_neighbors(i,1)-&d_neighbors(i,0));
+
+  for (int jj = 0; jj < jnum; jj++) {
+    const int joriginal = d_neighbors_full(i,jj);
+    const int j = joriginal & NEIGHMASK;
+    if (NEWTON) {
+      if (j < nlocal) {
+        if (i > j) continue;
+      } else {
+        if (x(j,2) < ztmp) continue;
+        if (x(j,2) == ztmp) {
+          if (x(j,1) < ytmp) continue;
+          if (x(j,1) == ytmp && x(j,0) < xtmp) continue;
+        }
+      }
+      neighbors_i(n++) = joriginal;
+    } else {
+      if (j > i) neighbors_i(n++) = joriginal;
+    }
+  }
+
+  d_numneigh(i) = n;
+  d_ilist(ii) = i;
+}
+
+namespace LAMMPS_NS {
+template class NPairHalffullKokkos;
+template class NPairHalffullKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class NPairHalffullKokkos;
+template class NPairHalffullKokkos;
+#endif
+}
diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h
new file mode 100644
index 0000000000..15505a376c
--- /dev/null
+++ b/src/KOKKOS/npair_halffull_kokkos.h
@@ -0,0 +1,168 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+// Newton
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonDevice;
+NPairStyle(halffull/newton/kk/device,
+           NPairKokkosHalffullNewtonDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost;
+NPairStyle(halffull/newton/kk/host,
+           NPairKokkosHalffullNewtonHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_KOKKOS_HOST)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonDevice;
+NPairStyle(halffull/newton/skip/kk/device,
+           NPairKokkosHalffullNewtonDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost;
+NPairStyle(halffull/newton/skip/kk/host,
+           NPairKokkosHalffullNewtonHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_HOST)
+
+// Newtoff
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffDevice;
+NPairStyle(halffull/newtoff/kk/device,
+           NPairKokkosHalffullNewtoffDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost;
+NPairStyle(halffull/newtoff/kk/host,
+           NPairKokkosHalffullNewtoffHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_KOKKOS_HOST)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffDevice;
+NPairStyle(halffull/newtoff/skip/kk/device,
+           NPairKokkosHalffullNewtoffDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost;
+NPairStyle(halffull/newtoff/skip/kk/host,
+           NPairKokkosHalffullNewtoffHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_HOST)
+
+//************ Ghost **************
+
+// Newton
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonGhostDevice;
+NPairStyle(halffull/newton/ghost/kk/device,
+           NPairKokkosHalffullNewtonGhostDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost;
+NPairStyle(halffull/newton/ghost/kk/host,
+           NPairKokkosHalffullNewtonHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonGhostDevice;
+NPairStyle(halffull/newton/skip/ghost/kk/device,
+           NPairKokkosHalffullNewtonGhostDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost;
+NPairStyle(halffull/newton/skip/ghost/kk/host,
+           NPairKokkosHalffullNewtonHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST)
+
+// Newtoff
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffGhostDevice;
+NPairStyle(halffull/newtoff/ghost/kk/device,
+           NPairKokkosHalffullNewtoffGhostDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost;
+NPairStyle(halffull/newtoff/ghost/kk/host,
+           NPairKokkosHalffullNewtoffHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffGhostDevice;
+NPairStyle(halffull/newtoff/skip/ghost/kk/device,
+           NPairKokkosHalffullNewtoffGhostDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE)
+
+typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost;
+NPairStyle(halffull/newtoff/skip/ghost/kk/host,
+           NPairKokkosHalffullNewtoffHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST)
+
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_KOKKOS_H
+#define LMP_NPAIR_HALFFULL_KOKKOS_H
+
+#include "npair.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagNPairHalffullCompute{};
+
+template
+class NPairHalffullKokkos : public NPair {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+
+  NPairHalffullKokkos(class LAMMPS *);
+  ~NPairHalffullKokkos() {}
+  void build(class NeighList *);
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNPairHalffullCompute, const int&) const;
+
+ private:
+  int nlocal;
+
+  typename AT::t_x_array_randomread x;
+
+  typename AT::t_neighbors_2d_const d_neighbors_full;
+  typename AT::t_int_1d_const d_ilist_full;
+  typename AT::t_int_1d_const d_numneigh_full;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d d_ilist;
+  typename AT::t_int_1d d_numneigh;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index b7b550369d..d3cdcb0680 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -73,6 +73,7 @@ void NPairKokkos::copy_bin_info()
   atoms_per_bin = nbKK->atoms_per_bin;
   k_bincount = nbKK->k_bincount;
   k_bins = nbKK->k_bins;
+  k_atom2bin = nbKK->k_atom2bin;
 }
 
 /* ----------------------------------------------------------------------
@@ -88,13 +89,15 @@ void NPairKokkos::copy_stencil_info()
 
   int maxstencil = ns->get_maxstencil();
 
-  k_stencil = DAT::tdual_int_1d("neighlist:stencil",maxstencil);
+  if (maxstencil > k_stencil.dimension_0())
+    k_stencil = DAT::tdual_int_1d("neighlist:stencil",maxstencil);
   for (int k = 0; k < maxstencil; k++)
     k_stencil.h_view(k) = ns->stencil[k];
     k_stencil.modify();
     k_stencil.sync();
   if (GHOST) {
-    k_stencilxyz = DAT::tdual_int_1d_3("neighlist:stencilxyz",maxstencil);
+    if (maxstencil > k_stencilxyz.dimension_0())
+      k_stencilxyz = DAT::tdual_int_1d_3("neighlist:stencilxyz",maxstencil);
     for (int k = 0; k < maxstencil; k++) {
       k_stencilxyz.h_view(k,0) = ns->stencilxyz[k][0];
       k_stencilxyz.h_view(k,1) = ns->stencilxyz[k][1];
@@ -122,6 +125,7 @@ void NPairKokkos::build(NeighList *list_)
          k_cutneighsq.view(),
          k_bincount.view(),
          k_bins.view(),
+         k_atom2bin.view(),
          nstencil,
          k_stencil.view(),
          k_stencilxyz.view(),
@@ -164,8 +168,9 @@ void NPairKokkos::build(NeighList *list_)
   k_ex_mol_group.sync();
   k_ex_mol_bit.sync();
   k_ex_mol_intra.sync();
-  k_bincount.sync(),
-  k_bins.sync(),
+  k_bincount.sync();
+  k_bins.sync();
+  k_atom2bin.sync();
   atomKK->sync(Device,X_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
 
   data.special_flag[0] = special_flag[0];
@@ -173,19 +178,13 @@ void NPairKokkos::build(NeighList *list_)
   data.special_flag[2] = special_flag[2];
   data.special_flag[3] = special_flag[3];
 
-  if(list->d_neighbors.dimension_0()d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", nall*1.1, list->maxneighs);
-    list->d_numneigh = typename ArrayTypes::t_int_1d("numneigh", nall*1.1);
-    data.neigh_list.d_neighbors = list->d_neighbors;
-    data.neigh_list.d_numneigh = list->d_numneigh;
-  }
   data.h_resize()=1;
   while(data.h_resize()) {
     data.h_new_maxneighs() = list->maxneighs;
-  data.h_resize() = 0;
+    data.h_resize() = 0;
 
-  Kokkos::deep_copy(data.resize, data.h_resize);
-  Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs);
+    Kokkos::deep_copy(data.resize, data.h_resize);
+    Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs);
 #ifdef KOKKOS_HAVE_CUDA
     #define BINS_PER_BLOCK 2
     const int factor = atoms_per_bin<64?2:1;
@@ -194,27 +193,32 @@ void NPairKokkos::build(NeighList *list_)
     const int factor = 1;
 #endif
 
-if (GHOST) {
-  NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-  Kokkos::parallel_for(nall, f);
-} else {
-  if (newton_pair) {
-    NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
+    if (GHOST) {
+      NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
+      Kokkos::parallel_for(nall, f);
+    } else {
+      if (newton_pair) {
+        NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
 #ifdef KOKKOS_HAVE_CUDA
-    Kokkos::parallel_for(config, f);
+        if (ExecutionSpaceFromDevice::space == Device)
+          Kokkos::parallel_for(config, f);
+        else
+          Kokkos::parallel_for(nall, f);
 #else
-    Kokkos::parallel_for(nall, f);
+        Kokkos::parallel_for(nall, f);
 #endif
-  } else {
-    NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
+      } else {
+        NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
 #ifdef KOKKOS_HAVE_CUDA
-    Kokkos::parallel_for(config, f);
+        if (ExecutionSpaceFromDevice::space == Device)
+          Kokkos::parallel_for(config, f);
+        else
+          Kokkos::parallel_for(nall, f);
 #else
-    Kokkos::parallel_for(nall, f);
+        Kokkos::parallel_for(nall, f);
 #endif
-  }
-}
-  DeviceType::fence();
+      }
+    }
     deep_copy(data.h_resize, data.resize);
 
     if(data.h_resize()) {
@@ -318,7 +322,7 @@ void NeighborKokkosExecute::
   const X_FLOAT ztmp = x(i, 2);
   const int itype = type(i);
 
-  const int ibin = coord2bin(xtmp, ytmp, ztmp);
+  const int ibin = c_atom2bin(i);
 
   const typename ArrayTypes::t_int_1d_const_um stencil
     = d_stencil;
@@ -429,10 +433,10 @@ void NeighborKokkosExecute::
 
   neigh_list.d_numneigh(i) = n;
 
-  if(n >= neigh_list.maxneighs) {
+  if(n > neigh_list.maxneighs) {
     resize() = 1;
 
-    if(n >= new_maxneighs()) new_maxneighs() = n;
+    if(n > new_maxneighs()) new_maxneighs() = n; // avoid atomics, safe because in while loop
   }
 
   neigh_list.d_ilist(i) = i;
@@ -639,10 +643,10 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli
     neigh_list.d_ilist(i) = i;
   }
 
-  if(n >= neigh_list.maxneighs) {
+  if(n > neigh_list.maxneighs) {
     resize() = 1;
 
-    if(n >= new_maxneighs()) new_maxneighs() = n;
+    if(n > new_maxneighs()) new_maxneighs() = n; // avoid atomics, safe because in while loop
   }
   }
 }
@@ -679,7 +683,7 @@ void NeighborKokkosExecute::
   // no molecular test when i = ghost atom
 
   if (i < nlocal) {
-    const int ibin = coord2bin(xtmp, ytmp, ztmp);
+    const int ibin = c_atom2bin(i);
     for (int k = 0; k < nstencil; k++) {
       const int jbin = ibin + stencil[k];
       for(int m = 0; m < c_bincount(jbin); m++) {
@@ -731,9 +735,9 @@ void NeighborKokkosExecute::
     const int ybin = binxyz[1];
     const int zbin = binxyz[2];
     for (int k = 0; k < nstencil; k++) {
-      const X_FLOAT xbin2 = xbin + stencilxyz(k,0);
-      const X_FLOAT ybin2 = ybin + stencilxyz(k,1);
-      const X_FLOAT zbin2 = zbin + stencilxyz(k,2);
+      const int xbin2 = xbin + stencilxyz(k,0);
+      const int ybin2 = ybin + stencilxyz(k,1);
+      const int zbin2 = zbin + stencilxyz(k,2);
       if (xbin2 < 0 || xbin2 >= mbinx ||
           ybin2 < 0 || ybin2 >= mbiny ||
           zbin2 < 0 || zbin2 >= mbinz) continue;
@@ -762,10 +766,10 @@ void NeighborKokkosExecute::
 
   neigh_list.d_numneigh(i) = n;
 
-  if(n >= neigh_list.maxneighs) {
+  if(n > neigh_list.maxneighs) {
     resize() = 1;
 
-    if(n >= new_maxneighs()) new_maxneighs() = n;
+    if(n > new_maxneighs()) new_maxneighs() = n; // avoid atomics, safe because in while loop
   }
   neigh_list.d_ilist(i) = i;
 }
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 53183114d3..6c1c0e958b 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -105,6 +105,7 @@ class NPairKokkos : public NPair {
   int atoms_per_bin;
   DAT::tdual_int_1d k_bincount;
   DAT::tdual_int_2d k_bins;
+  DAT::tdual_int_1d k_atom2bin;
 
   // data from NStencil class
 
@@ -148,6 +149,8 @@ class NeighborKokkosExecute
   const typename AT::t_int_1d_const c_bincount;
   typename AT::t_int_2d bins;
   typename AT::t_int_2d_const c_bins;
+  const typename AT::t_int_1d atom2bin;
+  const typename AT::t_int_1d_const c_atom2bin;
 
 
   // data from NStencil class
@@ -190,6 +193,7 @@ class NeighborKokkosExecute
                         const typename AT::t_xfloat_2d_randomread &_cutneighsq,
                         const typename AT::t_int_1d &_bincount,
                         const typename AT::t_int_2d &_bins,
+                        const typename AT::t_int_1d &_atom2bin,
                         const int _nstencil,
                         const typename AT::t_int_1d &_d_stencil,
                         const typename AT::t_int_1d_3 &_d_stencilxyz,
@@ -224,6 +228,7 @@ class NeighborKokkosExecute
                         const int & _xprd_half, const int & _yprd_half, const int & _zprd_half):
     neigh_list(_neigh_list), cutneighsq(_cutneighsq),
     bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins),
+    atom2bin(_atom2bin),c_atom2bin(_atom2bin),
     nstencil(_nstencil),d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),
     nlocal(_nlocal),
     x(_x),type(_type),mask(_mask),molecule(_molecule),
@@ -281,41 +286,6 @@ class NeighborKokkosExecute
   void build_ItemCuda(typename Kokkos::TeamPolicy::member_type dev) const;
 #endif
 
-  KOKKOS_INLINE_FUNCTION
-  void binatomsItem(const int &i) const;
-
-  KOKKOS_INLINE_FUNCTION
-  int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const
-  {
-    int ix,iy,iz;
-
-    if (x >= bboxhi[0])
-      ix = static_cast ((x-bboxhi[0])*bininvx) + nbinx;
-    else if (x >= bboxlo[0]) {
-      ix = static_cast ((x-bboxlo[0])*bininvx);
-      ix = MIN(ix,nbinx-1);
-    } else
-      ix = static_cast ((x-bboxlo[0])*bininvx) - 1;
-
-    if (y >= bboxhi[1])
-      iy = static_cast ((y-bboxhi[1])*bininvy) + nbiny;
-    else if (y >= bboxlo[1]) {
-      iy = static_cast ((y-bboxlo[1])*bininvy);
-      iy = MIN(iy,nbiny-1);
-    } else
-      iy = static_cast ((y-bboxlo[1])*bininvy) - 1;
-
-    if (z >= bboxhi[2])
-      iz = static_cast ((z-bboxhi[2])*bininvz) + nbinz;
-    else if (z >= bboxlo[2]) {
-      iz = static_cast ((z-bboxlo[2])*bininvz);
-      iz = MIN(iz,nbinz-1);
-    } else
-      iz = static_cast ((z-bboxlo[2])*bininvz) - 1;
-
-    return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
-  }
-
   KOKKOS_INLINE_FUNCTION
   int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const
   {
@@ -409,7 +379,7 @@ struct NPairKokkosBuildFunctor {
     c.template build_Item(i);
   }
 
-  void operator() (typename Kokkos::TeamPolicy::member_type dev) const {}
+  void operator() (typename Kokkos::TeamPolicy::member_type dev) const {} // Should error out
 };
 
 template
diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp
new file mode 100644
index 0000000000..c537afaa6b
--- /dev/null
+++ b/src/KOKKOS/npair_skip_kokkos.cpp
@@ -0,0 +1,157 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_skip_kokkos.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "atom_kokkos.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template
+NPairSkipKokkos::NPairSkipKokkos(LAMMPS *lmp) : NPair(lmp) {
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  d_inum = typename AT::t_int_scalar("npair_skip:inum");
+}
+
+/* ----------------------------------------------------------------------
+   build skip list for subset of types from parent list
+   works for half and full lists
+   works for owned (non-ghost) list, also for ghost list
+   iskip and ijskip flag which atom types and type pairs to skip
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
+------------------------------------------------------------------------- */
+
+template
+void NPairSkipKokkos::build(NeighList *list)
+{
+  atomKK->sync(execution_space,TYPE_MASK);
+  type = atomKK->k_type.view();
+  nlocal = atom->nlocal;
+
+
+  NeighListKokkos* k_list_skip = static_cast*>(list->listskip);
+  d_ilist_skip = k_list_skip->d_ilist;
+  d_numneigh_skip = k_list_skip->d_numneigh;
+  d_neighbors_skip = k_list_skip->d_neighbors;
+
+  num_skip = list->listskip->inum;
+  if (list->ghost) num_skip += list->listskip->gnum;
+
+  NeighListKokkos* k_list = static_cast*>(list);
+  k_list->maxneighs = k_list_skip->maxneighs; // simple, but could be made more memory efficient
+  k_list->grow(atom->nmax);
+  d_ilist = k_list->d_ilist;
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+
+  int ntypes = atom->ntypes;
+
+  k_iskip = DAT::tdual_int_1d("npair_skip:iskip",ntypes+1);
+  k_ijskip = DAT::tdual_int_2d("npair_skip:ijskip",ntypes+1,ntypes+1);
+  d_iskip = k_iskip.view();
+  d_ijskip = k_ijskip.view();
+
+  for (int itype = 1; itype <= ntypes; itype++) {
+    k_iskip.h_view(itype) = list->iskip[itype];
+    for (int jtype = 1; jtype <= ntypes; jtype++) {
+      k_ijskip.h_view(itype,jtype) = list->ijskip[itype][jtype];
+    }
+  }
+  k_iskip.modify();
+  k_ijskip.modify();
+
+  k_iskip.sync();
+  k_ijskip.sync();
+
+  // loop over atoms in other list
+  // skip I atom entirely if iskip is set for type[I]
+  // skip I,J pair if ijskip is set for type[I],type[J]
+
+  copymode = 1;
+  Kokkos::parallel_scan(Kokkos::RangePolicy(0,num_skip),*this);
+
+  auto h_inum = Kokkos::create_mirror_view(d_inum);
+  Kokkos::deep_copy(h_inum,d_inum);
+  const int inum = h_inum();
+  list->inum = inum;
+  if (list->ghost) {
+    int num = 0;
+    Kokkos::parallel_reduce(Kokkos::RangePolicy(0,inum),*this,num);
+    list->inum = num;
+    list->gnum = inum - num;
+  }
+  copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void NPairSkipKokkos::operator()(TagNPairSkipCompute, const int &ii, int &inum, const bool &final) const {
+
+  const int i = d_ilist_skip(ii);
+  const int itype = type(i);
+
+  if (!d_iskip(itype)) {
+
+    if (final) {
+
+      int n = 0;
+
+      // loop over parent non-skip list
+
+      const int jnum = d_numneigh_skip(i);
+      const AtomNeighbors neighbors_i = AtomNeighbors(&d_neighbors(i,0),d_numneigh(i),
+                                                    &d_neighbors(i,1)-&d_neighbors(i,0));
+
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = d_neighbors_skip(i,jj);
+        int j = joriginal & NEIGHMASK;
+        if (d_ijskip(itype,type(j))) continue;
+        neighbors_i(n++) = joriginal;
+      }
+
+      d_numneigh(i) = n;
+      d_ilist(inum) = i;
+    }
+
+    inum++;
+  }
+
+  if (final) {
+    if (ii == num_skip-1)
+      d_inum() = inum;
+  }
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void NPairSkipKokkos::operator()(TagNPairSkipCountLocal, const int &i, int &num) const {
+  if (d_ilist[i] < nlocal) num++;
+}
+
+
+namespace LAMMPS_NS {
+template class NPairSkipKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class NPairSkipKokkos;
+#endif
+}
diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h
new file mode 100644
index 0000000000..a274c1738c
--- /dev/null
+++ b/src/KOKKOS/npair_skip_kokkos.h
@@ -0,0 +1,102 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+typedef NPairSkipKokkos NPairKokkosSkipDevice;
+NPairStyle(skip/kk/device,
+           NPairKokkosSkipDevice,
+           NP_SKIP | NP_HALF | NP_FULL |
+           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE)
+
+typedef NPairSkipKokkos NPairKokkosSkipGhostDevice;
+NPairStyle(skip/ghost/kk/device,
+           NPairKokkosSkipGhostDevice,
+           NP_SKIP | NP_HALF | NP_FULL |
+           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE)
+
+typedef NPairSkipKokkos NPairKokkosSkipHost;
+NPairStyle(skip/kk/host,
+           NPairKokkosSkipHost,
+           NP_SKIP | NP_HALF | NP_FULL |
+           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_HOST)
+
+typedef NPairSkipKokkos NPairKokkosSkipGhostHost;
+NPairStyle(skip/ghost/kk/host,
+           NPairKokkosSkipGhostHost,
+           NP_SKIP | NP_HALF | NP_FULL |
+           NP_NSQ | NP_BIN | NP_MULTI |
+           NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST)
+
+#else
+
+#ifndef LMP_NPAIR_SKIP_KOKKOS_H
+#define LMP_NPAIR_SKIP_KOKKOS_H
+
+#include "npair.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagNPairSkipCompute{};
+struct TagNPairSkipCountLocal{};
+
+template
+class NPairSkipKokkos : public NPair {
+ public:
+  typedef DeviceType device_type;
+  typedef int value_type;
+  typedef ArrayTypes AT;
+
+  NPairSkipKokkos(class LAMMPS *);
+  ~NPairSkipKokkos() {}
+  void build(class NeighList *);
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNPairSkipCompute, const int&, int&, const bool&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNPairSkipCountLocal, const int&, int&) const;
+
+ private:
+  int nlocal,num_skip;
+
+  typename AT::t_int_1d_randomread type;
+
+  typename AT::t_int_scalar d_inum;
+
+  typename AT::t_neighbors_2d_const d_neighbors_skip;
+  typename AT::t_int_1d_const d_ilist_skip;
+  typename AT::t_int_1d_const d_numneigh_skip;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d d_ilist;
+  typename AT::t_int_1d d_numneigh;
+
+  DAT::tdual_int_1d k_iskip;
+  DAT::tdual_int_2d k_ijskip;
+  typename AT::t_int_1d d_iskip;
+  typename AT::t_int_2d d_ijskip;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
new file mode 100644
index 0000000000..9f447bda1a
--- /dev/null
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -0,0 +1,757 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors:
+   James Larentzos and Timothy I. Mattox (Engility Corporation)
+------------------------------------------------------------------------- */
+
+#include "npair_ssa_kokkos.h"
+#include "neigh_list.h"
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "nbin_ssa_kokkos.h"
+#include "nstencil_ssa.h"
+#include "error.h"
+#include "comm.h"
+
+namespace LAMMPS_NS {
+
+/* ---------------------------------------------------------------------- */
+
+template
+NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27), ssa_gphaseCt(7)
+{
+  const int gphaseLenEstimate = 1; //FIXME make this 4 eventually
+  k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt);
+  ssa_gphaseLen = k_ssa_gphaseLen.view();
+
+  k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate);
+  ssa_gitemLoc = k_ssa_gitemLoc.view();
+  k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate);
+  ssa_gitemLen = k_ssa_gitemLen.view();
+}
+
+/* ----------------------------------------------------------------------
+   copy needed info from Neighbor class to this build class
+   ------------------------------------------------------------------------- */
+
+template
+void NPairSSAKokkos::copy_neighbor_info()
+{
+  NPair::copy_neighbor_info();
+
+  NeighborKokkos* neighborKK = (NeighborKokkos*) neighbor;
+
+  // general params
+
+  k_cutneighsq = neighborKK->k_cutneighsq;
+
+  // exclusion info
+
+  k_ex1_type = neighborKK->k_ex1_type;
+  k_ex2_type = neighborKK->k_ex2_type;
+  k_ex_type = neighborKK->k_ex_type;
+  k_ex1_group = neighborKK->k_ex1_group;
+  k_ex2_group = neighborKK->k_ex2_group;
+  k_ex1_bit = neighborKK->k_ex1_bit;
+  k_ex2_bit = neighborKK->k_ex2_bit;
+  k_ex_mol_group = neighborKK->k_ex_mol_group;
+  k_ex_mol_bit = neighborKK->k_ex_mol_bit;
+  k_ex_mol_intra = neighborKK->k_ex_mol_intra;
+}
+
+/* ----------------------------------------------------------------------
+ copy per-atom and per-bin vectors from NBinSSAKokkos class to this build class
+ ------------------------------------------------------------------------- */
+
+template
+void NPairSSAKokkos::copy_bin_info()
+{
+  NPair::copy_bin_info();
+
+  NBinSSAKokkos* nbKK = dynamic_cast*>(nb);
+  if (!nbKK) error->one(FLERR, "NBin wasn't a NBinSSAKokkos object");
+
+  atoms_per_bin = nbKK->atoms_per_bin;
+  k_bincount = nbKK->k_bincount;
+  k_bins = nbKK->k_bins;
+
+  ghosts_per_gbin = nbKK->ghosts_per_gbin;
+  k_gbincount = nbKK->k_gbincount;
+  k_gbins = nbKK->k_gbins;
+
+  lbinxlo = nbKK->h_lbinxlo();
+  lbinxhi = nbKK->h_lbinxhi();
+  lbinylo = nbKK->h_lbinylo();
+  lbinyhi = nbKK->h_lbinyhi();
+  lbinzlo = nbKK->h_lbinzlo();
+  lbinzhi = nbKK->h_lbinzhi();
+}
+
+/* ----------------------------------------------------------------------
+ copy needed info from NStencil class to this build class
+ ------------------------------------------------------------------------- */
+
+template
+void NPairSSAKokkos::copy_stencil_info()
+{
+  NPair::copy_stencil_info();
+
+  nstencil = ns->nstencil;
+
+  int maxstencil = ns->get_maxstencil();
+
+  k_stencil = DAT::tdual_int_1d("NPairSSAKokkos:stencil",maxstencil);
+  for (int k = 0; k < maxstencil; k++) {
+    k_stencil.h_view(k) = ns->stencil[k];
+  }
+  k_stencil.modify();
+  k_stencil.sync();
+  k_stencilxyz = DAT::tdual_int_1d_3("NPairSSAKokkos:stencilxyz",maxstencil);
+  for (int k = 0; k < maxstencil; k++) {
+    k_stencilxyz.h_view(k,0) = ns->stencilxyz[k][0];
+    k_stencilxyz.h_view(k,1) = ns->stencilxyz[k][1];
+    k_stencilxyz.h_view(k,2) = ns->stencilxyz[k][2];
+  }
+  k_stencilxyz.modify();
+  k_stencilxyz.sync();
+
+  NStencilSSA *ns_ssa = dynamic_cast(ns);
+  if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object");
+
+  k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",5);
+  for (int k = 0; k < 5; ++k) {
+    k_nstencil_ssa.h_view(k) = ns_ssa->nstencil_ssa[k];
+  }
+  k_nstencil_ssa.modify();
+  k_nstencil_ssa.sync();
+  sx1 = ns_ssa->sx + 1;
+  sy1 = ns_ssa->sy + 1;
+  sz1 = ns_ssa->sz + 1;
+
+  // Setup the phases of the workplan for locals
+  ssa_phaseCt = sz1*sy1*sx1;
+  if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) {
+    k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt);
+    ssa_phaseLen = k_ssa_phaseLen.view();
+    k_ssa_phaseOff = DAT::tdual_int_1d_3("NPairSSAKokkos:ssa_phaseOff",ssa_phaseCt);
+    ssa_phaseOff = k_ssa_phaseOff.view();
+  }
+  auto h_ssa_phaseOff = k_ssa_phaseOff.h_view;
+  k_ssa_phaseOff.sync();
+  int workPhase = 0;
+  for (int zoff = sz1 - 1; zoff >= 0; --zoff) {
+    for (int yoff = sy1 - 1; yoff >= 0; --yoff) {
+      for (int xoff = sx1 - 1; xoff >= 0; --xoff) {
+        h_ssa_phaseOff(workPhase, 0) = xoff;
+        h_ssa_phaseOff(workPhase, 1) = yoff;
+        h_ssa_phaseOff(workPhase, 2) = zoff;
+        workPhase++;
+      }
+    }
+  }
+  k_ssa_phaseOff.modify();
+  k_ssa_phaseOff.sync();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+int NPairSSAKokkosExecute::find_special(const int &i, const int &j) const
+{
+  const int n1 = nspecial(i,0);
+  const int n2 = nspecial(i,1);
+  const int n3 = nspecial(i,2);
+
+  for (int k = 0; k < n3; k++) {
+    if (special(i,k) == tag(j)) {
+      if (k < n1) {
+        if (special_flag[1] == 0) return -1;
+        else if (special_flag[1] == 1) return 0;
+        else return 1;
+      } else if (k < n2) {
+        if (special_flag[2] == 0) return -1;
+        else if (special_flag[2] == 1) return 0;
+        else return 2;
+      } else {
+        if (special_flag[3] == 0) return -1;
+        else if (special_flag[3] == 1) return 0;
+        else return 3;
+      }
+    }
+  }
+  return 0;
+};
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+int NPairSSAKokkosExecute::exclusion(const int &i,const int &j,
+                                             const int &itype,const int &jtype) const
+{
+  int m;
+
+  if (nex_type && ex_type(itype,jtype)) return 1;
+
+  if (nex_group) {
+    for (m = 0; m < nex_group; m++) {
+      if (mask(i) & ex1_bit(m) && mask(j) & ex2_bit(m)) return 1;
+      if (mask(i) & ex2_bit(m) && mask(j) & ex1_bit(m)) return 1;
+    }
+  }
+
+  if (nex_mol) {
+    for (m = 0; m < nex_mol; m++)
+      if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule
+        if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
+            molecule[i] == molecule[j]) return 1;
+      } else                 // exclude i-j pair if on different molecules
+        if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
+            molecule[i] != molecule[j]) return 1;
+  }
+
+  return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+
+/* ----------------------------------------------------------------------
+   binned neighbor list construction with full Newton's 3rd law
+   for use by Shardlow Spliting Algorithm
+   each owned atom i checks its own bin and other bins in Newton stencil
+   every pair stored exactly once by some processor
+------------------------------------------------------------------------- */
+
+template
+void NPairSSAKokkos::build(NeighList *list_)
+{
+  NeighListKokkos* list = (NeighListKokkos*) list_;
+  const int nlocal = includegroup?atom->nfirst:atom->nlocal;
+  int nl_size;
+
+  int xbinCt = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1;
+  int ybinCt = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1;
+  int zbinCt = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1;
+  int phaseLenEstimate = xbinCt*ybinCt*zbinCt;
+
+  if ((ssa_phaseCt > (int) k_ssa_itemLoc.dimension_0()) ||
+      (phaseLenEstimate > (int) k_ssa_itemLoc.dimension_1())) {
+    k_ssa_itemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLoc",ssa_phaseCt,phaseLenEstimate);
+    ssa_itemLoc = k_ssa_itemLoc.view();
+    k_ssa_itemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLen",ssa_phaseCt,phaseLenEstimate);
+    ssa_itemLen = k_ssa_itemLen.view();
+  }
+
+  k_ssa_itemLoc.sync();
+  k_ssa_itemLen.sync();
+  k_ssa_gitemLoc.sync();
+  k_ssa_gitemLen.sync();
+  k_ssa_phaseOff.sync();
+  k_ssa_phaseLen.sync();
+  auto h_ssa_itemLoc = k_ssa_itemLoc.h_view;
+  auto h_ssa_itemLen = k_ssa_itemLen.h_view;
+  auto h_ssa_gitemLoc = k_ssa_gitemLoc.h_view;
+  auto h_ssa_gitemLen = k_ssa_gitemLen.h_view;
+  auto h_ssa_phaseOff = k_ssa_phaseOff.h_view;
+  auto h_ssa_phaseLen = k_ssa_phaseLen.h_view;
+
+{ // Preflight the neighbor list workplan
+  k_bincount.sync();
+  auto h_bincount = k_bincount.h_view;
+  k_stencil.sync();
+  auto h_stencil = k_stencil.h_view;
+  k_nstencil_ssa.sync();
+  auto h_nstencil_ssa = k_nstencil_ssa.h_view;
+  int inum = 0;
+
+  // loop over bins with local atoms, counting half of the neighbors
+  for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) {
+    int zoff = h_ssa_phaseOff(workPhase, 2);
+    int yoff = h_ssa_phaseOff(workPhase, 1);
+    int xoff = h_ssa_phaseOff(workPhase, 0);
+    int workItem = 0;
+  for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) {
+  for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) {
+  for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) {
+    int inum_start = inum;
+//    if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small");
+
+    for (int subphase = 0; subphase < 4; subphase++) {
+      int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0);
+      int s_xbin = xbin + ((subphase & 0x1) ? sx1 - 1 : 0);
+      if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue;
+      if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue;
+
+      const int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin;
+      const int ibinCt = h_bincount(ibin);
+      if (ibinCt > 0) {
+        int base_n = 0;
+        bool include_same = false;
+        // count all local atoms in the current stencil "subphase" as potential neighbors
+        for (int k = h_nstencil_ssa(subphase); k < h_nstencil_ssa(subphase+1); k++) {
+          const int jbin = ibin+h_stencil(k);
+          if (jbin != ibin) base_n += h_bincount(jbin);
+          else include_same = true;
+        }
+        // Calculate how many ibin particles would have had some neighbors
+        if (base_n > 0) inum += ibinCt;
+        else if (include_same) inum += ibinCt - 1;
+      }
+    }
+    h_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist
+    h_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length
+#ifdef DEBUG_SSA_BUILD_LOCALS
+if (h_ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n"
+  ,comm->me
+  ,workPhase
+  ,workItem
+  ,inum
+  ,inum_start
+);
+#endif
+    workItem++;
+  }
+  }
+  }
+
+#ifdef DEBUG_SSA_BUILD_LOCALS
+fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n"
+  ,comm->me
+  ,workPhase
+  ,inum - h_ssa_itemLoc(workPhase, 0)
+  ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt
+  ,workItem
+  ,(inum - h_ssa_itemLoc(workPhase, 0)) / (double) workItem
+);
+#endif
+    // record where workPhase ends
+    h_ssa_phaseLen(workPhase) = workItem;
+  }
+#ifdef DEBUG_SSA_BUILD_LOCALS
+fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n"
+  ,comm->me
+  ,workPhase
+  ,inum
+  ,nlocal*4
+  ,inum / (double) workPhase
+);
+#endif
+  nl_size = inum; // record how much space is needed for the local work plan
+}
+
+  // count how many ghosts might have neighbors, and increase the work plan storage
+  k_gbincount.sync();
+  for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) {
+    int len = k_gbincount.h_view(workPhase + 1);
+    h_ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist
+    h_ssa_gitemLen(workPhase,0) = len;
+    nl_size += len;
+  }
+  list->grow(nl_size); // Make special larger SSA neighbor list
+
+  k_ssa_itemLoc.modify();
+  k_ssa_itemLen.modify();
+  k_ssa_gitemLoc.modify();
+  k_ssa_gitemLen.modify();
+  k_ssa_phaseLen.modify();
+  k_ssa_itemLoc.sync();
+  k_ssa_itemLen.sync();
+  k_ssa_gitemLen.sync();
+  k_ssa_gitemLoc.sync();
+  k_ssa_phaseOff.sync();
+  k_ssa_phaseLen.sync();
+  k_ssa_gphaseLen.sync();
+
+  NPairSSAKokkosExecute
+    data(*list,
+         k_cutneighsq.view(),
+         k_bincount.view(),
+         k_bins.view(),
+         k_gbincount.view(),
+         k_gbins.view(),
+         lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi,
+         nstencil, sx1, sy1, sz1,
+         k_stencil.view(),
+         k_stencilxyz.view(),
+         k_nstencil_ssa.view(),
+         ssa_phaseCt,
+         k_ssa_phaseLen.view(),
+         k_ssa_phaseOff.view(),
+         k_ssa_itemLoc.view(),
+         k_ssa_itemLen.view(),
+         ssa_gphaseCt,
+         k_ssa_gphaseLen.view(),
+         k_ssa_gitemLoc.view(),
+         k_ssa_gitemLen.view(),
+         nlocal,
+         atomKK->k_x.view(),
+         atomKK->k_type.view(),
+         atomKK->k_mask.view(),
+         atomKK->k_molecule.view(),
+         atomKK->k_tag.view(),
+         atomKK->k_special.view(),
+         atomKK->k_nspecial.view(),
+         atomKK->molecular,
+         nbinx,nbiny,nbinz,mbinx,mbiny,mbinz,mbinxlo,mbinylo,mbinzlo,
+         bininvx,bininvy,bininvz,
+         exclude, nex_type,
+         k_ex1_type.view(),
+         k_ex2_type.view(),
+         k_ex_type.view(),
+         nex_group,
+         k_ex1_group.view(),
+         k_ex2_group.view(),
+         k_ex1_bit.view(),
+         k_ex2_bit.view(),
+         nex_mol,
+         k_ex_mol_group.view(),
+         k_ex_mol_bit.view(),
+         k_ex_mol_intra.view(),
+         bboxhi,bboxlo,
+         domain->xperiodic,domain->yperiodic,domain->zperiodic,
+         domain->xprd_half,domain->yprd_half,domain->zprd_half);
+
+  k_cutneighsq.sync();
+  k_ex1_type.sync();
+  k_ex2_type.sync();
+  k_ex_type.sync();
+  k_ex1_group.sync();
+  k_ex2_group.sync();
+  k_ex1_bit.sync();
+  k_ex2_bit.sync();
+  k_ex_mol_group.sync();
+  k_ex_mol_bit.sync();
+  k_ex_mol_intra.sync();
+  k_bincount.sync();
+  k_bins.sync();
+  k_gbincount.sync();
+  k_gbins.sync();
+  atomKK->sync(Device,X_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
+
+  data.special_flag[0] = special_flag[0];
+  data.special_flag[1] = special_flag[1];
+  data.special_flag[2] = special_flag[2];
+  data.special_flag[3] = special_flag[3];
+
+  bool firstTry = true;
+  data.h_resize()=1;
+  while(data.h_resize()) {
+    data.h_new_maxneighs() = list->maxneighs;
+    data.h_resize() = 0;
+
+    Kokkos::deep_copy(data.resize, data.h_resize);
+    Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs);
+
+    // loop over bins with local atoms, storing half of the neighbors
+    Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) {
+      data.build_locals_onePhase(firstTry, comm->me, workPhase);
+    });
+    k_ssa_itemLoc.modify();
+    k_ssa_itemLen.modify();
+    k_ssa_phaseLen.modify();
+    k_ssa_itemLoc.sync();
+    k_ssa_itemLen.sync();
+    k_ssa_phaseLen.sync();
+    data.neigh_list.inum = h_ssa_itemLoc(ssa_phaseCt-1,h_ssa_phaseLen(ssa_phaseCt-1)-1) +
+      h_ssa_itemLen(ssa_phaseCt-1,h_ssa_phaseLen(ssa_phaseCt-1)-1);
+
+    // loop over AIR ghost atoms, storing their local neighbors
+    Kokkos::parallel_for(ssa_gphaseCt, LAMMPS_LAMBDA (const int workPhase) {
+      data.build_ghosts_onePhase(workPhase);
+    });
+    k_ssa_gitemLoc.modify();
+    k_ssa_gitemLen.modify();
+    k_ssa_gphaseLen.modify();
+    k_ssa_gitemLoc.sync();
+    k_ssa_gitemLen.sync();
+    k_ssa_gphaseLen.sync();
+    auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view;
+    data.neigh_list.gnum = h_ssa_gitemLoc(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) +
+      h_ssa_gitemLen(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum;
+    firstTry = false;
+
+    deep_copy(data.h_resize, data.resize);
+
+    if(data.h_resize()) {
+      deep_copy(data.h_new_maxneighs, data.new_maxneighs);
+      list->maxneighs = data.h_new_maxneighs() * 1.2;
+      list->d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", list->d_neighbors.dimension_0(), list->maxneighs);
+      data.neigh_list.d_neighbors = list->d_neighbors;
+      data.neigh_list.maxneighs = list->maxneighs;
+    }
+  }
+
+  //k_ssa_phaseLen.modify();
+  //k_ssa_itemLoc.modify();
+  //k_ssa_itemLen.modify();
+  //k_ssa_gphaseLen.modify();
+  //k_ssa_gitemLoc.modify();
+  //k_ssa_gitemLen.modify();
+
+  list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for
+  list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something
+
+#ifdef DEBUG_SSA_BUILD_LOCALS
+fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n"
+  ,comm->me
+  ,list->inum
+  ,list->gnum
+  ,list->inum + list->gnum
+  ,nl_size
+);
+#endif
+
+  list->k_ilist.template modify();
+}
+
+
+template
+void NPairSSAKokkosExecute::build_locals_onePhase(const bool firstTry, int me, int workPhase) const
+{
+  const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil;
+  int which = 0;
+
+  int zoff = d_ssa_phaseOff(workPhase, 2);
+  int yoff = d_ssa_phaseOff(workPhase, 1);
+  int xoff = d_ssa_phaseOff(workPhase, 0);
+  int workItem = 0;
+  int skippedItems = 0;
+  for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) {
+  for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) {
+  for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) {
+    if (d_ssa_itemLen(workPhase, workItem + skippedItems) == 0) {
+      if (firstTry) ++skippedItems;
+      else ++workItem; // phase is done,should break out of three loops here if we could...
+      continue;
+    }
+    int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems);
+    int inum = inum_start;
+
+    for (int subphase = 0; subphase < 4; subphase++) {
+      int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0);
+      int s_xbin = xbin + ((subphase & 0x1) ? sx1 - 1 : 0);
+      if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue;
+      if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue;
+
+      int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin;
+      for (int il = 0; il < c_bincount(ibin); ++il) {
+        const int i = c_bins(ibin, il);
+        int n = 0;
+
+        const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum);
+        const X_FLOAT xtmp = x(i, 0);
+        const X_FLOAT ytmp = x(i, 1);
+        const X_FLOAT ztmp = x(i, 2);
+        const int itype = type(i);
+
+        // loop over all local atoms in the current stencil "subphase"
+        for (int k = d_nstencil_ssa(subphase); k < d_nstencil_ssa(subphase+1); k++) {
+          const int jbin = ibin+stencil(k);
+          int jl;
+          if (jbin != ibin) jl = 0;
+          else jl = il + 1; // same bin as i, so start just past i in the bin
+          for (; jl < c_bincount(jbin); ++jl) {
+            const int j = c_bins(jbin, jl);
+            const int jtype = type(j);
+            if(exclude && exclusion(i,j,itype,jtype)) continue;
+
+            const X_FLOAT delx = xtmp - x(j, 0);
+            const X_FLOAT dely = ytmp - x(j, 1);
+            const X_FLOAT delz = ztmp - x(j, 2);
+            const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+            if(rsq <= cutneighsq(itype,jtype)) {
+              if (molecular) {
+                if (!moltemplate)
+                  which = find_special(i,j);
+                    /* else if (imol >= 0) */
+                    /*   which = find_special(onemols[imol]->special[iatom], */
+                    /*                        onemols[imol]->nspecial[iatom], */
+                    /*                        tag[j]-tagprev); */
+                    /* else which = 0; */
+                if (which == 0){
+                  if(n 0) {
+                  if(n 0) {
+          neigh_list.d_numneigh(inum) = n;
+          neigh_list.d_ilist(inum++) = i;
+          if(n > neigh_list.maxneighs) {
+            resize() = 1;
+            if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n);
+          }
+        }
+      }
+    }
+    int len = inum - inum_start;
+#ifdef DEBUG_SSA_BUILD_LOCALS
+    if (len != d_ssa_itemLen(workPhase, workItem + skippedItems)) {
+fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len  = %4d, but ssa_itemLen = %4d%s\n"
+  ,me
+  ,workPhase
+  ,workItem
+  ,workItem + skippedItems
+  ,len
+  ,d_ssa_itemLen(workPhase, workItem + skippedItems)
+  ,(len > d_ssa_itemLen(workPhase, workItem + skippedItems)) ? " OVERFLOW" : ""
+);
+    }
+#endif
+    if (inum > inum_start) {
+      d_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist
+      d_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record actual workItem length
+      workItem++;
+    } else if (firstTry) ++skippedItems;
+  }
+  }
+  }
+
+#ifdef DEBUG_SSA_BUILD_LOCALS
+fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = %3d, inums/workItems = %g\n"
+  ,me
+  ,workPhase
+  ,inum - d_ssa_itemLoc(workPhase, 0)
+  ,workItem
+  ,skippedItems
+  ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem
+);
+#endif
+    // record where workPhase actually ends
+    if (firstTry) {
+      d_ssa_phaseLen(workPhase) = workItem;
+      while (workItem < (int) d_ssa_itemLen.dimension_1()) {
+        d_ssa_itemLen(workPhase,workItem++) = 0;
+      }
+    }
+
+}
+
+
+template
+void NPairSSAKokkosExecute::build_ghosts_onePhase(int workPhase) const
+{
+  const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil;
+  int which = 0;
+
+  // since these are ghosts, must check if stencil bin is out of bounds
+    int airnum = workPhase + 1;
+    //FIXME for now, there is only 1 workItem for each ghost AIR
+    int workItem;
+    for (workItem = 0; workItem < 1; ++workItem) {
+      int gNdx = d_ssa_gitemLoc(workPhase, workItem); // record where workItem starts in ilist
+      for (int il = 0; il < c_gbincount(airnum); ++il) {
+        const int i = c_gbins(airnum, il);
+        int n = 0;
+
+        const AtomNeighbors neighbors_i = neigh_list.get_neighbors(gNdx);
+        const X_FLOAT xtmp = x(i, 0);
+        const X_FLOAT ytmp = x(i, 1);
+        const X_FLOAT ztmp = x(i, 2);
+        const int itype = type(i);
+
+        int loc[3];
+        const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0]));
+
+        // loop over AIR ghost atoms in all bins in "full" stencil
+        // Note: the non-AIR ghost atoms have already been filtered out
+        for (int k = 0; k < nstencil; k++) {
+          int xbin2 = loc[0] + d_stencilxyz(k,0);
+          int ybin2 = loc[1] + d_stencilxyz(k,1);
+          int zbin2 = loc[2] + d_stencilxyz(k,2);
+          // Skip it if this bin is outside the extent of local bins
+          if (xbin2 < lbinxlo || xbin2 >= lbinxhi ||
+              ybin2 < lbinylo || ybin2 >= lbinyhi ||
+              zbin2 < lbinzlo || zbin2 >= lbinzhi) continue;
+          const int jbin = ibin+stencil(k);
+          for (int jl = 0; jl < c_bincount(jbin); ++jl) {
+            const int j = c_bins(jbin, jl);
+            const int jtype = type(j);
+            if(exclude && exclusion(i,j,itype,jtype)) continue;
+
+            const X_FLOAT delx = xtmp - x(j, 0);
+            const X_FLOAT dely = ytmp - x(j, 1);
+            const X_FLOAT delz = ztmp - x(j, 2);
+            const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+            if(rsq <= cutneighsq(itype,jtype)) {
+              if (molecular) {
+                if (!moltemplate)
+                  which = find_special(j,i);
+                    /* else if (jmol >= 0) */
+                    /*   which = find_special(onemols[jmol]->special[jatom], */
+                    /*                        onemols[jmol]->nspecial[jatom], */
+                    /*                        tag[i]-jtagprev); */
+                    /* else which = 0; */
+                if (which == 0){
+                  if(n 0) {
+                  if(n 0) {
+          neigh_list.d_numneigh(gNdx) = n;
+          neigh_list.d_ilist(gNdx++) = i;
+          if(n > neigh_list.maxneighs) {
+            resize() = 1;
+            if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n);
+          }
+        }
+      }
+      // record where workItem ends in ilist
+      d_ssa_gitemLen(workPhase,workItem) = gNdx - d_ssa_gitemLoc(workPhase,workItem);
+      // if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++;
+    }
+    d_ssa_gphaseLen(workPhase) = workItem;
+}
+
+}
+
+namespace LAMMPS_NS {
+template class NPairSSAKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class NPairSSAKokkos;
+#endif
+}
diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h
new file mode 100644
index 0000000000..17a23b2811
--- /dev/null
+++ b/src/KOKKOS/npair_ssa_kokkos.h
@@ -0,0 +1,366 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+typedef NPairSSAKokkos NPairSSAKokkosHost;
+NPairStyle(half/bin/newton/ssa/kk/host,
+           NPairSSAKokkosHost,
+           NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_HOST)
+
+typedef NPairSSAKokkos NPairSSAKokkosDevice;
+NPairStyle(half/bin/newton/ssa/kk/device,
+           NPairSSAKokkosDevice,
+           NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_DEVICE)
+
+#else
+
+#ifndef LMP_NPAIR_SSA_KOKKOS_H
+#define LMP_NPAIR_SSA_KOKKOS_H
+
+#include "npair.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template
+class NPairSSAKokkos : public NPair {
+ public:
+  typedef ArrayTypes AT;
+
+  // SSA Work plan data structures
+  int ssa_phaseCt;
+  DAT::tdual_int_1d k_ssa_phaseLen;
+  DAT::tdual_int_1d_3 k_ssa_phaseOff;
+  DAT::tdual_int_2d k_ssa_itemLoc;
+  DAT::tdual_int_2d k_ssa_itemLen;
+  typename AT::t_int_1d ssa_phaseLen;
+  typename AT::t_int_1d_3 ssa_phaseOff;
+  typename AT::t_int_2d ssa_itemLoc;
+  typename AT::t_int_2d ssa_itemLen;
+
+  const int ssa_gphaseCt;
+  DAT::tdual_int_1d k_ssa_gphaseLen;
+  DAT::tdual_int_2d k_ssa_gitemLoc;
+  DAT::tdual_int_2d k_ssa_gitemLen;
+  typename AT::t_int_1d ssa_gphaseLen;
+  typename AT::t_int_2d ssa_gitemLoc;
+  typename AT::t_int_2d ssa_gitemLen;
+
+  NPairSSAKokkos(class LAMMPS *);
+  ~NPairSSAKokkos() {}
+  void copy_neighbor_info();
+  void copy_bin_info();
+  void copy_stencil_info();
+  void build(class NeighList *);
+ private:
+  // data from Neighbor class
+
+  DAT::tdual_xfloat_2d k_cutneighsq;
+
+  // exclusion data from Neighbor class
+
+  DAT::tdual_int_1d k_ex1_type,k_ex2_type;
+  DAT::tdual_int_2d k_ex_type;
+  DAT::tdual_int_1d k_ex1_group,k_ex2_group;
+  DAT::tdual_int_1d k_ex1_bit,k_ex2_bit;
+  DAT::tdual_int_1d k_ex_mol_group;
+  DAT::tdual_int_1d k_ex_mol_bit;
+  DAT::tdual_int_1d k_ex_mol_intra;
+
+  // data from NBinSSA class
+
+  int atoms_per_bin;
+  DAT::tdual_int_1d k_bincount;
+  DAT::tdual_int_2d k_bins;
+  int ghosts_per_gbin;
+  DAT::tdual_int_1d k_gbincount;
+  DAT::tdual_int_2d k_gbins;
+  int lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi;
+
+  // data from NStencilSSA class
+
+  int nstencil;
+  DAT::tdual_int_1d k_stencil;  // # of J neighs for each I
+  DAT::tdual_int_1d_3 k_stencilxyz;
+  DAT::tdual_int_1d k_nstencil_ssa;
+  int sx1, sy1, sz1;
+};
+
+template
+class NPairSSAKokkosExecute
+{
+  typedef ArrayTypes AT;
+
+ public:
+  NeighListKokkos neigh_list;
+
+  // data from Neighbor class
+
+  const typename AT::t_xfloat_2d_randomread cutneighsq;
+
+  // exclusion data from Neighbor class
+
+  const int exclude;
+
+  const int nex_type;
+  const typename AT::t_int_1d_const ex1_type,ex2_type;
+  const typename AT::t_int_2d_const ex_type;
+
+  const int nex_group;
+  const typename AT::t_int_1d_const ex1_group,ex2_group;
+  const typename AT::t_int_1d_const ex1_bit,ex2_bit;
+
+  const int nex_mol;
+  const typename AT::t_int_1d_const ex_mol_group;
+  const typename AT::t_int_1d_const ex_mol_bit;
+  const typename AT::t_int_1d_const ex_mol_intra;
+
+  // data from NBinSSA class
+
+  const typename AT::t_int_1d bincount;
+  const typename AT::t_int_1d_const c_bincount;
+  typename AT::t_int_2d bins;
+  typename AT::t_int_2d_const c_bins;
+  const typename AT::t_int_1d gbincount;
+  const typename AT::t_int_1d_const c_gbincount;
+  typename AT::t_int_2d gbins;
+  typename AT::t_int_2d_const c_gbins;
+  const int lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi;
+
+
+  // data from NStencil class
+
+  const int nstencil;
+  const int sx1, sy1, sz1;
+  typename AT::t_int_1d d_stencil;  // # of J neighs for each I
+  typename AT::t_int_1d_3 d_stencilxyz;
+  typename AT::t_int_1d d_nstencil_ssa;
+
+  // data from Atom class
+
+  const typename AT::t_x_array_randomread x;
+  const typename AT::t_int_1d_const type,mask;
+  const typename AT::t_tagint_1d_const molecule;
+  const typename AT::t_tagint_1d_const tag;
+  const typename AT::t_tagint_2d_const special;
+  const typename AT::t_int_2d_const nspecial;
+  const int molecular;
+  int moltemplate;
+
+  int special_flag[4];
+
+  const int nbinx,nbiny,nbinz;
+  const int mbinx,mbiny,mbinz;
+  const int mbinxlo,mbinylo,mbinzlo;
+  const X_FLOAT bininvx,bininvy,bininvz;
+  X_FLOAT bboxhi[3],bboxlo[3];
+
+  const int nlocal;
+
+  typename AT::t_int_scalar resize;
+  typename AT::t_int_scalar new_maxneighs;
+  typename ArrayTypes::t_int_scalar h_resize;
+  typename ArrayTypes::t_int_scalar h_new_maxneighs;
+
+  const int xperiodic, yperiodic, zperiodic;
+  const int xprd_half, yprd_half, zprd_half;
+
+  // SSA Work plan data structures
+  int ssa_phaseCt;
+  typename AT::t_int_1d d_ssa_phaseLen;
+  typename AT::t_int_1d_3_const d_ssa_phaseOff;
+  typename AT::t_int_2d d_ssa_itemLoc;
+  typename AT::t_int_2d d_ssa_itemLen;
+  int ssa_gphaseCt;
+  typename AT::t_int_1d d_ssa_gphaseLen;
+  typename AT::t_int_2d d_ssa_gitemLoc;
+  typename AT::t_int_2d d_ssa_gitemLen;
+
+  NPairSSAKokkosExecute(
+        const NeighListKokkos &_neigh_list,
+        const typename AT::t_xfloat_2d_randomread &_cutneighsq,
+        const typename AT::t_int_1d &_bincount,
+        const typename AT::t_int_2d &_bins,
+        const typename AT::t_int_1d &_gbincount,
+        const typename AT::t_int_2d &_gbins,
+        const int _lbinxlo, const int _lbinxhi,
+        const int _lbinylo, const int _lbinyhi,
+        const int _lbinzlo, const int _lbinzhi,
+        const int _nstencil, const int _sx1, const int _sy1, const int _sz1,
+        const typename AT::t_int_1d &_d_stencil,
+        const typename AT::t_int_1d_3 &_d_stencilxyz,
+        const typename AT::t_int_1d &_d_nstencil_ssa,
+        const int _ssa_phaseCt,
+        const typename AT::t_int_1d &_d_ssa_phaseLen,
+        const typename AT::t_int_1d_3 &_d_ssa_phaseOff,
+        const typename AT::t_int_2d &_d_ssa_itemLoc,
+        const typename AT::t_int_2d &_d_ssa_itemLen,
+        const int _ssa_gphaseCt,
+        const typename AT::t_int_1d &_d_ssa_gphaseLen,
+        const typename AT::t_int_2d &_d_ssa_gitemLoc,
+        const typename AT::t_int_2d &_d_ssa_gitemLen,
+        const int _nlocal,
+        const typename AT::t_x_array_randomread &_x,
+        const typename AT::t_int_1d_const &_type,
+        const typename AT::t_int_1d_const &_mask,
+        const typename AT::t_tagint_1d_const &_molecule,
+        const typename AT::t_tagint_1d_const &_tag,
+        const typename AT::t_tagint_2d_const &_special,
+        const typename AT::t_int_2d_const &_nspecial,
+        const int &_molecular,
+        const int & _nbinx,const int & _nbiny,const int & _nbinz,
+        const int & _mbinx,const int & _mbiny,const int & _mbinz,
+        const int & _mbinxlo,const int & _mbinylo,const int & _mbinzlo,
+        const X_FLOAT &_bininvx,const X_FLOAT &_bininvy,const X_FLOAT &_bininvz,
+        const int & _exclude,const int & _nex_type,
+        const typename AT::t_int_1d_const & _ex1_type,
+        const typename AT::t_int_1d_const & _ex2_type,
+        const typename AT::t_int_2d_const & _ex_type,
+        const int & _nex_group,
+        const typename AT::t_int_1d_const & _ex1_group,
+        const typename AT::t_int_1d_const & _ex2_group,
+        const typename AT::t_int_1d_const & _ex1_bit,
+        const typename AT::t_int_1d_const & _ex2_bit,
+        const int & _nex_mol,
+        const typename AT::t_int_1d_const & _ex_mol_group,
+        const typename AT::t_int_1d_const & _ex_mol_bit,
+        const typename AT::t_int_1d_const & _ex_mol_intra,
+        const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo,
+        const int & _xperiodic, const int & _yperiodic, const int & _zperiodic,
+        const int & _xprd_half, const int & _yprd_half, const int & _zprd_half):
+    neigh_list(_neigh_list), cutneighsq(_cutneighsq),
+    bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins),
+    gbincount(_gbincount),c_gbincount(_gbincount),gbins(_gbins),c_gbins(_gbins),
+    lbinxlo(_lbinxlo),lbinxhi(_lbinxhi),
+    lbinylo(_lbinylo),lbinyhi(_lbinyhi),
+    lbinzlo(_lbinzlo),lbinzhi(_lbinzhi),
+    nstencil(_nstencil),sx1(_sx1),sy1(_sy1),sz1(_sz1),
+    d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),d_nstencil_ssa(_d_nstencil_ssa),
+    ssa_phaseCt(_ssa_phaseCt),
+    d_ssa_phaseLen(_d_ssa_phaseLen),
+    d_ssa_phaseOff(_d_ssa_phaseOff),
+    d_ssa_itemLoc(_d_ssa_itemLoc),
+    d_ssa_itemLen(_d_ssa_itemLen),
+    ssa_gphaseCt(_ssa_gphaseCt),
+    d_ssa_gphaseLen(_d_ssa_gphaseLen),
+    d_ssa_gitemLoc(_d_ssa_gitemLoc),
+    d_ssa_gitemLen(_d_ssa_gitemLen),
+    nlocal(_nlocal),
+    x(_x),type(_type),mask(_mask),molecule(_molecule),
+    tag(_tag),special(_special),nspecial(_nspecial),molecular(_molecular),
+    nbinx(_nbinx),nbiny(_nbiny),nbinz(_nbinz),
+    mbinx(_mbinx),mbiny(_mbiny),mbinz(_mbinz),
+    mbinxlo(_mbinxlo),mbinylo(_mbinylo),mbinzlo(_mbinzlo),
+    bininvx(_bininvx),bininvy(_bininvy),bininvz(_bininvz),
+    exclude(_exclude),nex_type(_nex_type),
+    ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type),
+    nex_group(_nex_group),
+    ex1_group(_ex1_group),ex2_group(_ex2_group),
+    ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol),
+    ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit),
+    ex_mol_intra(_ex_mol_intra),
+    xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic),
+    xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half) {
+
+    if (molecular == 2) moltemplate = 1;
+    else moltemplate = 0;
+
+    bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2];
+    bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2];
+
+    resize = typename AT::t_int_scalar("NPairSSAKokkosExecute::resize");
+#ifndef KOKKOS_USE_CUDA_UVM
+    h_resize = Kokkos::create_mirror_view(resize);
+#else
+    h_resize = resize;
+#endif
+    h_resize() = 1;
+    new_maxneighs = typename AT::
+      t_int_scalar("NPairSSAKokkosExecute::new_maxneighs");
+#ifndef KOKKOS_USE_CUDA_UVM
+    h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs);
+#else
+    h_new_maxneighs = new_maxneighs;
+#endif
+    h_new_maxneighs() = neigh_list.maxneighs;
+  };
+
+  ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;};
+
+  KOKKOS_FUNCTION
+  void build_locals_onePhase(const bool firstTry, int me, int workPhase) const;
+
+  KOKKOS_FUNCTION
+  void build_ghosts_onePhase(int workPhase) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const
+  {
+    int ix,iy,iz;
+
+    if (x >= bboxhi[0])
+      ix = static_cast ((x-bboxhi[0])*bininvx) + nbinx;
+    else if (x >= bboxlo[0]) {
+      ix = static_cast ((x-bboxlo[0])*bininvx);
+      ix = MIN(ix,nbinx-1);
+    } else
+      ix = static_cast ((x-bboxlo[0])*bininvx) - 1;
+
+    if (y >= bboxhi[1])
+      iy = static_cast ((y-bboxhi[1])*bininvy) + nbiny;
+    else if (y >= bboxlo[1]) {
+      iy = static_cast ((y-bboxlo[1])*bininvy);
+      iy = MIN(iy,nbiny-1);
+    } else
+      iy = static_cast ((y-bboxlo[1])*bininvy) - 1;
+
+    if (z >= bboxhi[2])
+      iz = static_cast ((z-bboxhi[2])*bininvz) + nbinz;
+    else if (z >= bboxlo[2]) {
+      iz = static_cast ((z-bboxlo[2])*bininvz);
+      iz = MIN(iz,nbinz-1);
+    } else
+      iz = static_cast ((z-bboxlo[2])*bininvz) - 1;
+
+    i[0] = ix - mbinxlo;
+    i[1] = iy - mbinylo;
+    i[2] = iz - mbinzlo;
+
+    return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int exclusion(const int &i,const int &j, const int &itype,const int &jtype) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int find_special(const int &i, const int &j) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int minimum_image_check(double dx, double dy, double dz) const {
+    if (xperiodic && fabs(dx) > xprd_half) return 1;
+    if (yperiodic && fabs(dy) > yprd_half) return 1;
+    if (zperiodic && fabs(dz) > zprd_half) return 1;
+    return 0;
+  }
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 34fd427226..ba3eda64dd 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -65,8 +65,8 @@ PairBuckCoulCutKokkos::~PairBuckCoulCutKokkos()
 {
 
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_ljsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -98,13 +98,13 @@ void PairBuckCoulCutKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -252,16 +252,16 @@ void PairBuckCoulCutKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
   memory->destroy(cut_coulsq);
-  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairBuckCoulCut::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 243bac5ab7..19af349a63 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -73,8 +73,8 @@ template
 PairBuckCoulLongKokkos::~PairBuckCoulLongKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_ljsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -117,13 +117,13 @@ void PairBuckCoulLongKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -308,18 +308,18 @@ void PairBuckCoulLongKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairBuckCoulLong::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index d8534f7900..fcf14533dc 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -61,8 +61,8 @@ template
 PairBuckKokkos::~PairBuckKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     memory->sfree(cutsq);
     eatom = NULL;
@@ -87,13 +87,13 @@ void PairBuckKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -194,10 +194,10 @@ void PairBuckKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairBuck::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index 80ab01d91a..e20e243c09 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -55,7 +55,7 @@ template
 PairCoulCutKokkos::~PairCoulCutKokkos()
 {
   if (allocated)
-    memory->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -86,13 +86,13 @@ void PairCoulCutKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -190,7 +190,7 @@ void PairCoulCutKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   k_cut_ljsq = typename ArrayTypes::tdual_ffloat_2d("pair:cut_ljsq",n+1,n+1);
@@ -199,7 +199,7 @@ void PairCoulCutKokkos::allocate()
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairCoulCut::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index 0771572e46..4cac18cacf 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -62,7 +62,7 @@ template
 PairCoulDebyeKokkos::~PairCoulDebyeKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
   }
 }
 
@@ -93,13 +93,13 @@ void PairCoulDebyeKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -218,10 +218,10 @@ void PairCoulDebyeKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairCoulDebye::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index e6f5407f2d..f77e63bbf0 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "update.h"
 #include "integrate.h"
 #include "respa.h"
@@ -65,8 +65,8 @@ template
 PairCoulDSFKokkos::~PairCoulDSFKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -86,13 +86,13 @@ void PairCoulDSFKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index 7dbadf4834..f2ade3f367 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -72,8 +72,8 @@ template
 PairCoulLongKokkos::~PairCoulLongKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
     memory->sfree(cutsq);
@@ -110,13 +110,13 @@ void PairCoulLongKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -272,14 +272,14 @@ void PairCoulLongKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairCoulLong::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 75177e2d81..0f3e9b9429 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -60,8 +60,8 @@ template
 PairCoulWolfKokkos::~PairCoulWolfKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -81,13 +81,13 @@ void PairCoulWolfKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
new file mode 100644
index 0000000000..7d71719e0a
--- /dev/null
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -0,0 +1,797 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (Sandia)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "atom_kokkos.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "fix.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "pair_dpd_fdt_energy_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+#include "kokkos.h"
+
+using namespace LAMMPS_NS;
+
+#define EPSILON 1.0e-10
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) :
+  PairDPDfdtEnergy(lmp),
+#ifdef DPD_USE_RAN_MARS
+  rand_pool(0 /* unused */, lmp)
+#else
+  rand_pool()
+#endif
+{
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_duCond,duCond);
+    memoryKK->destroy_kokkos(k_duMech,duMech);
+  }
+
+  memoryKK->destroy_kokkos(k_cutsq,cutsq);
+
+#ifdef DPD_USE_RAN_MARS
+  rand_pool.destroy();
+#endif
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template
+void PairDPDfdtEnergyKokkos::init_style()
+{
+  PairDPDfdtEnergy::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk");
+  }
+
+#ifdef DPD_USE_RAN_MARS
+  rand_pool.init(random,seed);
+#else
+  rand_pool.init(seed + comm->me,DeviceType::max_hardware_threads());
+#endif
+}
+
+#if defined(KOKKOS_ENABLE_CUDA) && defined(__CUDACC__)
+// CUDA specialization of init_style to properly call rand_pool.init()
+template<>
+void PairDPDfdtEnergyKokkos::init_style()
+{
+  PairDPDfdtEnergy::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk");
+  }
+
+#ifdef DPD_USE_RAN_MARS
+  rand_pool.init(random,seed);
+#else
+  rand_pool.init(seed + comm->me,4*32768 /*fake max_hardware_threads()*/);
+#endif
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in)
+{
+  copymode = 1;
+
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.template view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.template view();
+  }
+
+  x = atomKK->k_x.view();
+  v = atomKK->k_v.view();
+  f = atomKK->k_f.view();
+  type = atomKK->k_type.view();
+  mass = atomKK->k_mass.view();
+  rmass = atomKK->rmass;
+  dpdTheta = atomKK->k_dpdTheta.view();
+
+  k_cutsq.template sync();
+  k_params.template sync();
+  atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK);
+  if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK);
+  else atomKK->modified(execution_space,F_MASK);
+
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+  int newton_pair = force->newton_pair;
+  dtinvsqrt = 1.0/sqrt(update->dt);
+
+  int inum = list->inum;
+  NeighListKokkos* k_list = static_cast*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  boltz = force->boltz;
+  ftm2v = force->ftm2v;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (splitFDT_flag) {
+    if (!a0_is_zero) {
+      if(atom->ntypes > MAX_TYPES_STACKPARAMS) {
+        if (neighflag == HALF) {
+          if (newton_pair) {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          } else {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          }
+        } else if (neighflag == HALFTHREAD) {
+          if (newton_pair) {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          } else {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          }
+        } else if (neighflag == FULL) {
+          if (newton_pair) {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          } else {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          }
+        }
+      } else {
+        if (neighflag == HALF) {
+          if (newton_pair) {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          } else {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          }
+        } else if (neighflag == HALFTHREAD) {
+          if (newton_pair) {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          } else {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          }
+        } else if (neighflag == FULL) {
+          if (newton_pair) {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          } else {
+            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+            else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+          }
+        }
+      }
+    }
+  } else {
+
+    // Allocate memory for duCond and duMech
+    if (allocated) {
+      memoryKK->destroy_kokkos(k_duCond,duCond);
+      memoryKK->destroy_kokkos(k_duMech,duMech);
+    }
+    memoryKK->create_kokkos(k_duCond,duCond,nlocal+nghost,"pair:duCond");
+    memoryKK->create_kokkos(k_duMech,duMech,nlocal+nghost,"pair:duMech");
+    d_duCond = k_duCond.view();
+    d_duMech = k_duMech.view();
+    h_duCond = k_duCond.h_view;
+    h_duMech = k_duMech.h_view;
+    Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal+nghost),*this);
+
+    atomKK->sync(execution_space,V_MASK | DPDTHETA_MASK | RMASS_MASK);
+    atomKK->k_mass.sync();
+
+    // loop over neighbors of my atoms
+
+    if(atom->ntypes > MAX_TYPES_STACKPARAMS) {
+      if (neighflag == HALF) {
+        if (newton_pair) {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        } else {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        }
+      } else if (neighflag == HALFTHREAD) {
+        if (newton_pair) {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        } else {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        }
+      } else if (neighflag == FULL) {
+        if (newton_pair) {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        } else {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        }
+      }
+    } else {
+      if (neighflag == HALF) {
+        if (newton_pair) {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        } else {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        }
+      } else if (neighflag == HALFTHREAD) {
+        if (newton_pair) {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        } else {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        }
+      } else if (neighflag == FULL) {
+        if (newton_pair) {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        } else {
+          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+          else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+        }
+      }
+    }
+
+    // Communicate the ghost delta energies to the locally owned atoms
+
+    // this memory transfer can be removed when fix_dpd_fdt_energy_kokkos is added
+    k_duCond.template modify();
+    k_duCond.template sync();
+    k_duMech.template modify();
+    k_duMech.template sync();
+    comm->reverse_comm_pair(this);
+  }
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+
+  copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyZero, const int &ii) const {
+  d_duCond[ii] = 0.0;
+  d_duMech[ii] = 0.0;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_f = f;
+
+  int i,j,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r,rinv,wd,wr,factor_dpd;
+
+  i = d_ilist[ii];
+  xtmp = x(i,0);
+  ytmp = x(i,1);
+  ztmp = x(i,2);
+  itype = type[i];
+  jnum = d_numneigh[i];
+
+  double fx_i = 0.0;
+  double fy_i = 0.0;
+  double fz_i = 0.0;
+
+  for (jj = 0; jj < jnum; jj++) {
+    j = d_neighbors(i,jj);
+    factor_dpd = special_lj[sbmask(j)];
+    j &= NEIGHMASK;
+
+    delx = xtmp - x(j,0);
+    dely = ytmp - x(j,1);
+    delz = ztmp - x(j,2);
+    rsq = delx*delx + dely*dely + delz*delz;
+    jtype = type[j];
+
+    double cutsq_ij = STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype);
+    if (rsq < cutsq_ij) {
+      r = sqrt(rsq);
+      if (r < EPSILON) continue;     // r can be 0.0 in DPD systems
+      rinv = 1.0/r;
+      double cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut;
+      wr = 1.0 - r/cut_ij;
+      wd = wr*wr;
+
+      // conservative force = a0 * wr
+      double a0_ij = STACKPARAMS?m_params[itype][jtype].a0:params(itype,jtype).a0;
+      fpair = a0_ij*wr;
+      fpair *= factor_dpd*rinv;
+
+      fx_i += delx*fpair;
+      fy_i += dely*fpair;
+      fz_i += delz*fpair;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (eflag) {
+        // unshifted eng of conservative term:
+        // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype));
+        // eng shifted to 0.0 at cutoff
+        evdwl = 0.5*a0_ij*cut_ij * wd;
+        evdwl *= factor_dpd;
+        if (EVFLAG)
+          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
+    }
+  }
+
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev);
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const {
+
+  // These array are atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_f = f;
+  Kokkos::View::value> > a_duCond = d_duCond;
+  Kokkos::View::value> > a_duMech = d_duMech;
+
+  int i,j,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
+  double rsq,r,rinv,wd,wr,factor_dpd,uTmp;
+  double dot,randnum;
+
+  double kappa_ij, alpha_ij, theta_ij, gamma_ij;
+  double mass_i, mass_j;
+  double massinv_i, massinv_j;
+  double randPair, mu_ij;
+
+  rand_type rand_gen = rand_pool.get_state();
+
+  i = d_ilist[ii];
+  xtmp = x(i,0);
+  ytmp = x(i,1);
+  ztmp = x(i,2);
+  vxtmp = v(i,0);
+  vytmp = v(i,1);
+  vztmp = v(i,2);
+  itype = type[i];
+  jnum = d_numneigh[i];
+
+  double fx_i = 0.0;
+  double fy_i = 0.0;
+  double fz_i = 0.0;
+
+  for (jj = 0; jj < jnum; jj++) {
+    j = d_neighbors(i,jj);
+    factor_dpd = special_lj[sbmask(j)];
+    j &= NEIGHMASK;
+
+    delx = xtmp - x(j,0);
+    dely = ytmp - x(j,1);
+    delz = ztmp - x(j,2);
+    rsq = delx*delx + dely*dely + delz*delz;
+    jtype = type[j];
+
+    double cutsq_ij = STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype);
+    if (rsq < cutsq_ij) {
+      r = sqrt(rsq);
+      if (r < EPSILON) continue;     // r can be 0.0 in DPD systems
+      rinv = 1.0/r;
+      double cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut;
+      wr = 1.0 - r/cut_ij;
+      wd = wr*wr;
+
+      delvx = vxtmp - v(j,0);
+      delvy = vytmp - v(j,1);
+      delvz = vztmp - v(j,2);
+      dot = delx*delvx + dely*delvy + delz*delvz;
+      randnum = rand_gen.normal();
+
+      // Compute the current temperature
+      theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]);
+      theta_ij = 1.0/theta_ij;
+
+      double sigma_ij = STACKPARAMS?m_params[itype][jtype].sigma:params(itype,jtype).sigma;
+      gamma_ij = sigma_ij*sigma_ij
+                 / (2.0*boltz*theta_ij);
+
+      // conservative force = a0 * wr
+      // drag force = -gamma * wr^2 * (delx dot delv) / r
+      // random force = sigma * wr * rnd * dtinvsqrt;
+
+      double a0_ij = STACKPARAMS?m_params[itype][jtype].a0:params(itype,jtype).a0;
+      fpair = a0_ij*wr;
+      fpair -= gamma_ij*wd*dot*rinv;
+      fpair += sigma_ij*wr*randnum*dtinvsqrt;
+      fpair *= factor_dpd*rinv;
+
+      fx_i += delx*fpair;
+      fy_i += dely*fpair;
+      fz_i += delz*fpair;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (rmass) {
+        mass_i = rmass[i];
+        mass_j = rmass[j];
+      } else {
+        mass_i = mass[itype];
+        mass_j = mass[jtype];
+      }
+      massinv_i = 1.0 / mass_i;
+      massinv_j = 1.0 / mass_j;
+
+      // Compute the mechanical and conductive energy, uMech and uCond
+      mu_ij = massinv_i + massinv_j;
+      mu_ij *= ftm2v;
+
+      uTmp = gamma_ij*wd*rinv*rinv*dot*dot
+             - 0.5*sigma_ij*sigma_ij*mu_ij*wd;
+      uTmp -= sigma_ij*wr*rinv*dot*randnum*dtinvsqrt;
+      uTmp *= 0.5;
+
+      a_duMech[i] += uTmp;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_duMech[j] += uTmp;
+      }
+
+      // Compute uCond
+      randnum = rand_gen.normal();
+      kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa;
+      alpha_ij = sqrt(2.0*boltz*kappa_ij);
+      randPair = alpha_ij*wr*randnum*dtinvsqrt;
+
+      uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd;
+      uTmp += randPair;
+
+      a_duCond[i] += uTmp;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_duCond[j] -= uTmp;
+      }
+
+      if (eflag) {
+        // unshifted eng of conservative term:
+        // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype));
+        // eng shifted to 0.0 at cutoff
+        evdwl = 0.5*a0_ij*cut_ij * wd;
+        evdwl *= factor_dpd;
+        if (EVFLAG)
+          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
+    }
+  }
+
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+
+  rand_pool.free_state(rand_gen);
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairDPDfdtEnergyKokkos::allocate()
+{
+  PairDPDfdtEnergy::allocate();
+
+  int n = atom->ntypes;
+  int nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view();
+
+  k_params = Kokkos::DualView("PairDPDfdtEnergy::params",n+1,n+1);
+  params = k_params.template view();
+
+  if (!splitFDT_flag) {
+    memory->destroy(duCond);
+    memory->destroy(duMech);
+    memoryKK->create_kokkos(k_duCond,duCond,nlocal+nghost+1,"pair:duCond");
+    memoryKK->create_kokkos(k_duMech,duMech,nlocal+nghost+1,"pair:duMech");
+    d_duCond = k_duCond.view();
+    d_duMech = k_duMech.view();
+    h_duCond = k_duCond.h_view;
+    h_duMech = k_duMech.h_view;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template
+double PairDPDfdtEnergyKokkos::init_one(int i, int j)
+{
+  double cutone = PairDPDfdtEnergy::init_one(i,j);
+
+  k_params.h_view(i,j).cut = cut[i][j];
+  k_params.h_view(i,j).a0 = a0[i][j];
+  k_params.h_view(i,j).sigma = sigma[i][j];
+  k_params.h_view(i,j).kappa = kappa[i][j];
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i();
+  k_params.template modify();
+
+  return cutone;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairDPDfdtEnergyKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View::value> > v_eatom = k_eatom.view();
+  Kokkos::View::value> > v_vatom = k_vatom.view();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+int PairDPDfdtEnergyKokkos::sbmask(const int& j) const {
+  return j >> SBBITS & 3;
+}
+
+namespace LAMMPS_NS {
+template class PairDPDfdtEnergyKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairDPDfdtEnergyKokkos;
+#endif
+}
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h
new file mode 100644
index 0000000000..424779f839
--- /dev/null
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h
@@ -0,0 +1,182 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos)
+PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos)
+PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos)
+
+#else
+
+#ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H
+#define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H
+
+#if !defined(DPD_USE_RAN_MARS) && !defined(DPD_USE_Random_XorShift64) && !defined(Random_XorShift1024)
+#define DPD_USE_Random_XorShift64
+#endif
+
+#include "pair_dpd_fdt_energy.h"
+#include "pair_kokkos.h"
+#include "kokkos_type.h"
+#ifdef DPD_USE_RAN_MARS
+#include "rand_pool_wrap_kokkos.h"
+#else
+#include "Kokkos_Random.hpp"
+#endif
+
+namespace LAMMPS_NS {
+
+struct TagPairDPDfdtEnergyZero{};
+
+template
+struct TagPairDPDfdtEnergyComputeSplit{};
+
+template
+struct TagPairDPDfdtEnergyComputeNoSplit{};
+
+template
+class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typedef EV_FLOAT value_type;
+
+  PairDPDfdtEnergyKokkos(class LAMMPS *);
+  virtual ~PairDPDfdtEnergyKokkos();
+  virtual void compute(int, int);
+  void init_style();
+  double init_one(int, int);
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairDPDfdtEnergyZero, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const;
+
+  struct params_dpd {
+    KOKKOS_INLINE_FUNCTION
+    params_dpd(){cut=0;a0=0;sigma=0;kappa=0;};
+    KOKKOS_INLINE_FUNCTION
+    params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;};
+    F_FLOAT cut,a0,sigma,kappa;
+  };
+
+  DAT::tdual_efloat_1d k_duCond,k_duMech;
+
+#ifdef DPD_USE_RAN_MARS
+  RandPoolWrap rand_pool;
+  typedef RandWrap rand_type;
+#elif defined(DPD_USE_Random_XorShift64)
+  Kokkos::Random_XorShift64_Pool rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type;
+#elif defined(DPD_USE_Random_XorShift1024)
+  Kokkos::Random_XorShift1024_Pool rand_pool;
+  typedef typename Kokkos::Random_XorShift1024_Pool::generator_type rand_type;
+#endif
+
+  typename ArrayTypes::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes::t_ffloat_2d d_cutsq;
+
+ protected:
+  int eflag,vflag;
+  int nlocal,neighflag;
+  double dtinvsqrt;
+  double boltz,ftm2v;
+  double special_lj[4];
+
+  virtual void allocate();
+
+  Kokkos::DualView k_params;
+  typename Kokkos::DualView::t_dev_const_um params;
+  // hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types
+  params_dpd m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes::t_x_array_randomread x;
+  typename ArrayTypes::t_x_array c_x;
+  typename ArrayTypes::t_v_array_randomread v;
+  typename ArrayTypes::t_f_array f;
+  typename ArrayTypes::t_int_1d_randomread type;
+  typename ArrayTypes::t_float_1d_randomread mass;
+  double *rmass;
+  typename AT::t_efloat_1d dpdTheta;
+  typename AT::t_efloat_1d d_duCond,d_duMech;
+  HAT::t_efloat_1d h_duCond,h_duMech;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair dpd/fdt/energy requires ghost atoms store velocity
+
+Use the communicate vel yes command to enable this.
+
+E: Pair dpd/fdt/energy requires newton pair on
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index f8b7a69d60..f263cbb6d9 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -28,7 +28,7 @@
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -59,8 +59,8 @@ template
 PairEAMAlloyKokkos::~PairEAMAlloyKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -80,13 +80,13 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -101,8 +101,8 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in)
     nmax = atom->nmax;
     k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
     k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax);
-    d_rho = k_rho.d_view;
-    d_fp = k_fp.d_view;
+    d_rho = k_rho.template view();
+    d_fp = k_fp.template view();
     h_rho = k_rho.h_view;
     h_fp = k_fp.h_view;
   }
@@ -322,9 +322,9 @@ void PairEAMAlloyKokkos::file2array()
   k_type2z2r.template modify();
   k_type2z2r.template sync();
 
-  d_type2frho = k_type2frho.d_view;
-  d_type2rhor = k_type2rhor.d_view;
-  d_type2z2r = k_type2z2r.d_view;
+  d_type2frho = k_type2frho.template view();
+  d_type2rhor = k_type2rhor.template view();
+  d_type2z2r = k_type2z2r.template view();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -358,9 +358,9 @@ void PairEAMAlloyKokkos::array2spline()
   k_z2r_spline.template modify();
   k_z2r_spline.template sync();
 
-  d_frho_spline = k_frho_spline.d_view;
-  d_rhor_spline = k_rhor_spline.d_view;
-  d_z2r_spline = k_z2r_spline.d_view;
+  d_frho_spline = k_frho_spline.template view();
+  d_rhor_spline = k_rhor_spline.template view();
+  d_z2r_spline = k_z2r_spline.template view();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -405,7 +405,7 @@ int PairEAMAlloyKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_i
   d_sendlist = k_sendlist.view();
   iswap = iswap_in;
   v_buf = buf.view();
-  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
   return n;
 }
 
@@ -423,7 +423,7 @@ void PairEAMAlloyKokkos::unpack_forward_comm_kokkos(int n, int first
 {
   first = first_in;
   v_buf = buf.view();
-  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
 }
 
 template
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h
index d8c745b230..a962f55908 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.h
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.h
@@ -24,6 +24,7 @@ PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos)
 #define LMP_PAIR_EAM_ALLOY_KOKKOS_H
 
 #include 
+#include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
 #include "neigh_list_kokkos.h"
@@ -49,7 +50,7 @@ struct TagPairEAMAlloyKernelC{};
 // Cannot use virtual inheritance on the GPU
 
 template
-class PairEAMAlloyKokkos : public PairEAM {
+class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
@@ -59,7 +60,7 @@ class PairEAMAlloyKokkos : public PairEAM {
 
   PairEAMAlloyKokkos(class LAMMPS *);
   virtual ~PairEAMAlloyKokkos();
-  virtual void compute(int, int);
+  void compute(int, int);
   void init_style();
   void *extract(const char *, int &) { return NULL; }
   void coeff(int, char **);
@@ -107,11 +108,11 @@ class PairEAMAlloyKokkos : public PairEAM {
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
-                               int, int *);
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                       int, int *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
@@ -130,15 +131,15 @@ class PairEAMAlloyKokkos : public PairEAM {
 
   DAT::tdual_ffloat_1d k_rho;
   DAT::tdual_ffloat_1d k_fp;
-  DAT::t_ffloat_1d d_rho;
+  typename AT::t_ffloat_1d d_rho;
   typename AT::t_ffloat_1d v_rho;
-  DAT::t_ffloat_1d d_fp;
+  typename AT::t_ffloat_1d d_fp;
   HAT::t_ffloat_1d h_rho;
   HAT::t_ffloat_1d h_fp;
 
-  DAT::t_int_1d_randomread d_type2frho;
-  DAT::t_int_2d_randomread d_type2rhor;
-  DAT::t_int_2d_randomread d_type2z2r;
+  typename AT::t_int_1d_randomread d_type2frho;
+  typename AT::t_int_2d_randomread d_type2rhor;
+  typename AT::t_int_2d_randomread d_type2z2r;
 
   typedef Kokkos::DualView tdual_ffloat_2d_n7;
   typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
@@ -148,7 +149,7 @@ class PairEAMAlloyKokkos : public PairEAM {
   t_ffloat_2d_n7_randomread d_rhor_spline;
   t_ffloat_2d_n7_randomread d_z2r_spline;
 
-  virtual void file2array();
+  void file2array();
   void file2array_alloy();
   void array2spline();
   void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 57820afb26..05ec1a644b 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -28,7 +28,7 @@
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -59,8 +59,8 @@ template
 PairEAMFSKokkos::~PairEAMFSKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -80,13 +80,13 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -101,8 +101,8 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in)
     nmax = atom->nmax;
     k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
     k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax);
-    d_rho = k_rho.d_view;
-    d_fp = k_fp.d_view;
+    d_rho = k_rho.template view();
+    d_fp = k_fp.template view();
     h_rho = k_rho.h_view;
     h_fp = k_fp.h_view;
   }
@@ -322,9 +322,9 @@ void PairEAMFSKokkos::file2array()
   k_type2z2r.template modify();
   k_type2z2r.template sync();
 
-  d_type2frho = k_type2frho.d_view;
-  d_type2rhor = k_type2rhor.d_view;
-  d_type2z2r = k_type2z2r.d_view;
+  d_type2frho = k_type2frho.template view();
+  d_type2rhor = k_type2rhor.template view();
+  d_type2z2r = k_type2z2r.template view();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -358,9 +358,9 @@ void PairEAMFSKokkos::array2spline()
   k_z2r_spline.template modify();
   k_z2r_spline.template sync();
 
-  d_frho_spline = k_frho_spline.d_view;
-  d_rhor_spline = k_rhor_spline.d_view;
-  d_z2r_spline = k_z2r_spline.d_view;
+  d_frho_spline = k_frho_spline.template view();
+  d_rhor_spline = k_rhor_spline.template view();
+  d_z2r_spline = k_z2r_spline.template view();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -405,7 +405,7 @@ int PairEAMFSKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_
   d_sendlist = k_sendlist.view();
   iswap = iswap_in;
   v_buf = buf.view();
-  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
   return n;
 }
 
@@ -423,7 +423,7 @@ void PairEAMFSKokkos::unpack_forward_comm_kokkos(int n, int first_in
 {
   first = first_in;
   v_buf = buf.view();
-  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
 }
 
 template
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h
index 40375af066..ec87e44ece 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.h
+++ b/src/KOKKOS/pair_eam_fs_kokkos.h
@@ -24,6 +24,7 @@ PairStyle(eam/fs/kk/host,PairEAMFSKokkos)
 #define LMP_PAIR_EAM_FS_KOKKOS_H
 
 #include 
+#include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
 #include "neigh_list_kokkos.h"
@@ -49,7 +50,7 @@ struct TagPairEAMFSKernelC{};
 // Cannot use virtual inheritance on the GPU
 
 template
-class PairEAMFSKokkos : public PairEAM {
+class PairEAMFSKokkos : public PairEAM, public KokkosBase {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
@@ -59,7 +60,7 @@ class PairEAMFSKokkos : public PairEAM {
 
   PairEAMFSKokkos(class LAMMPS *);
   virtual ~PairEAMFSKokkos();
-  virtual void compute(int, int);
+  void compute(int, int);
   void init_style();
   void *extract(const char *, int &) { return NULL; }
   void coeff(int, char **);
@@ -107,11 +108,11 @@ class PairEAMFSKokkos : public PairEAM {
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
-                               int, int *);
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                       int, int *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
@@ -130,15 +131,15 @@ class PairEAMFSKokkos : public PairEAM {
 
   DAT::tdual_ffloat_1d k_rho;
   DAT::tdual_ffloat_1d k_fp;
-  DAT::t_ffloat_1d d_rho;
+  typename AT::t_ffloat_1d d_rho;
   typename AT::t_ffloat_1d v_rho;
-  DAT::t_ffloat_1d d_fp;
+  typename AT::t_ffloat_1d d_fp;
   HAT::t_ffloat_1d h_rho;
   HAT::t_ffloat_1d h_fp;
 
-  DAT::t_int_1d_randomread d_type2frho;
-  DAT::t_int_2d_randomread d_type2rhor;
-  DAT::t_int_2d_randomread d_type2z2r;
+  typename AT::t_int_1d_randomread d_type2frho;
+  typename AT::t_int_2d_randomread d_type2rhor;
+  typename AT::t_int_2d_randomread d_type2z2r;
 
   typedef Kokkos::DualView tdual_ffloat_2d_n7;
   typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
@@ -148,7 +149,7 @@ class PairEAMFSKokkos : public PairEAM {
   t_ffloat_2d_n7_randomread d_rhor_spline;
   t_ffloat_2d_n7_randomread d_z2r_spline;
 
-  virtual void file2array();
+  void file2array();
   void file2array_fs();
   void array2spline();
   void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index e848669947..0aa43b26b2 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -28,7 +28,7 @@
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
 #include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -54,8 +54,8 @@ template
 PairEAMKokkos::~PairEAMKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -75,13 +75,13 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -96,8 +96,8 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in)
     nmax = atom->nmax;
     k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
     k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax);
-    d_rho = k_rho.d_view;
-    d_fp = k_fp.d_view;
+    d_rho = k_rho.template view();
+    d_fp = k_fp.template view();
     h_rho = k_rho.h_view;
     h_fp = k_fp.h_view;
   }
@@ -322,9 +322,9 @@ void PairEAMKokkos::file2array()
   k_type2z2r.template modify();
   k_type2z2r.template sync();
 
-  d_type2frho = k_type2frho.d_view;
-  d_type2rhor = k_type2rhor.d_view;
-  d_type2z2r = k_type2z2r.d_view;
+  d_type2frho = k_type2frho.template view();
+  d_type2rhor = k_type2rhor.template view();
+  d_type2z2r = k_type2z2r.template view();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -358,9 +358,9 @@ void PairEAMKokkos::array2spline()
   k_z2r_spline.template modify();
   k_z2r_spline.template sync();
 
-  d_frho_spline = k_frho_spline.d_view;
-  d_rhor_spline = k_rhor_spline.d_view;
-  d_z2r_spline = k_z2r_spline.d_view;
+  d_frho_spline = k_frho_spline.template view();
+  d_rhor_spline = k_rhor_spline.template view();
+  d_z2r_spline = k_z2r_spline.template view();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -405,7 +405,7 @@ int PairEAMKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d
   d_sendlist = k_sendlist.view();
   iswap = iswap_in;
   v_buf = buf.view();
-  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
   return n;
 }
 
@@ -423,7 +423,7 @@ void PairEAMKokkos::unpack_forward_comm_kokkos(int n, int first_in,
 {
   first = first_in;
   v_buf = buf.view();
-  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
 }
 
 template
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index 229b16471d..34a4795ec5 100644
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -24,6 +24,7 @@ PairStyle(eam/kk/host,PairEAMKokkos)
 #define LMP_PAIR_EAM_KOKKOS_H
 
 #include 
+#include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
 #include "neigh_list_kokkos.h"
@@ -47,7 +48,7 @@ template
 struct TagPairEAMKernelC{};
 
 template
-class PairEAMKokkos : public PairEAM {
+class PairEAMKokkos : public PairEAM, public KokkosBase {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
@@ -57,7 +58,7 @@ class PairEAMKokkos : public PairEAM {
 
   PairEAMKokkos(class LAMMPS *);
   virtual ~PairEAMKokkos();
-  virtual void compute(int, int);
+  void compute(int, int);
   void init_style();
   void *extract(const char *, int &) { return NULL; }
 
@@ -104,11 +105,11 @@ class PairEAMKokkos : public PairEAM {
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
-                               int, int *);
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                       int, int *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
@@ -127,15 +128,15 @@ class PairEAMKokkos : public PairEAM {
 
   DAT::tdual_ffloat_1d k_rho;
   DAT::tdual_ffloat_1d k_fp;
-  DAT::t_ffloat_1d d_rho;
+  typename AT::t_ffloat_1d d_rho;
   typename AT::t_ffloat_1d v_rho;
-  DAT::t_ffloat_1d d_fp;
+  typename AT::t_ffloat_1d d_fp;
   HAT::t_ffloat_1d h_rho;
   HAT::t_ffloat_1d h_fp;
 
-  DAT::t_int_1d_randomread d_type2frho;
-  DAT::t_int_2d_randomread d_type2rhor;
-  DAT::t_int_2d_randomread d_type2z2r;
+  typename AT::t_int_1d_randomread d_type2frho;
+  typename AT::t_int_2d_randomread d_type2rhor;
+  typename AT::t_int_2d_randomread d_type2z2r;
 
   typedef Kokkos::DualView tdual_ffloat_2d_n7;
   typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
@@ -146,7 +147,7 @@ class PairEAMKokkos : public PairEAM {
   t_ffloat_2d_n7_randomread d_z2r_spline;
   void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
 
-  virtual void file2array();
+  void file2array();
   void array2spline();
 
   typename AT::t_neighbors_2d d_neighbors;
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
new file mode 100644
index 0000000000..a09a1d27e3
--- /dev/null
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -0,0 +1,2646 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (Sandia)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_exp6_rx_kokkos.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "math_special_kokkos.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "modify.h"
+#include "fix.h"
+#include 
+#include "atom_masks.h"
+#include "neigh_request.h"
+#include "atom_kokkos.h"
+#include "kokkos.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecialKokkos;
+
+#define MAXLINE 1024
+#define DELTA 4
+
+#ifdef DBL_EPSILON
+  #define MY_EPSILON (10.0*DBL_EPSILON)
+#else
+  #define MY_EPSILON (10.0*2.220446049250313e-16)
+#endif
+
+#define oneFluidApproxParameter (-1)
+#define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter )
+
+#define exp6PotentialType (1)
+#define isExp6PotentialType(_type) ( (_type) == exp6PotentialType )
+
+namespace /* anonymous */
+{
+
+//typedef double TimerType;
+//TimerType getTimeStamp(void) { return MPI_Wtime(); }
+//double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; }
+
+typedef struct timespec TimerType;
+TimerType getTimeStamp(void) { TimerType tick; clock_gettime( CLOCK_MONOTONIC, &tick); return tick; }
+double getElapsedTime( const TimerType &t0, const TimerType &t1)
+{
+   return (t1.tv_sec - t0.tv_sec) + 1e-9*(t1.tv_nsec - t0.tv_nsec);
+}
+
+} // end namespace
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  k_error_flag = DAT::tdual_int_scalar("pair:error_flag");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairExp6rxKokkos::~PairExp6rxKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+
+  memoryKK->destroy_kokkos(k_cutsq,cutsq);
+
+  for (int i=0; i < nparams; ++i) {
+    delete[] params[i].name;
+    delete[] params[i].potential;
+  }
+  memoryKK->destroy_kokkos(k_params,params);
+
+  memoryKK->destroy_kokkos(k_mol2param,mol2param);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairExp6rxKokkos::init_style()
+{
+  PairExp6rx::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with exp6/rx/kk");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairExp6rxKokkos::compute(int eflag_in, int vflag_in)
+{
+  TimerType t_start = getTimeStamp();
+
+  copymode = 1;
+
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.template view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.template view();
+  }
+
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  type = atomKK->k_type.view();
+  uCG = atomKK->k_uCG.view();
+  uCGnew = atomKK->k_uCGnew.view();
+  dvector = atomKK->k_dvector.view();
+  nlocal = atom->nlocal;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  newton_pair = force->newton_pair;
+
+  atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK);
+  if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK);
+  else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK);
+  k_cutsq.template sync();
+
+  // Initialize the Exp6 parameter data for both the local
+  // and ghost atoms. Make the parameter data persistent
+  // and exchange like any other atom property later.
+
+  TimerType t_mix_start = getTimeStamp();
+  {
+     const int np_total = nlocal + atom->nghost;
+
+     if (np_total > PairExp6ParamData.epsilon1.dimension_0()) {
+       PairExp6ParamData.epsilon1      = typename AT::t_float_1d("PairExp6ParamData.epsilon1"     ,np_total);
+       PairExp6ParamData.alpha1        = typename AT::t_float_1d("PairExp6ParamData.alpha1"       ,np_total);
+       PairExp6ParamData.rm1           = typename AT::t_float_1d("PairExp6ParamData.rm1"          ,np_total);
+       PairExp6ParamData.mixWtSite1    = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1"   ,np_total);
+       PairExp6ParamData.epsilon2      = typename AT::t_float_1d("PairExp6ParamData.epsilon2"     ,np_total);
+       PairExp6ParamData.alpha2        = typename AT::t_float_1d("PairExp6ParamData.alpha2"       ,np_total);
+       PairExp6ParamData.rm2           = typename AT::t_float_1d("PairExp6ParamData.rm2"          ,np_total);
+       PairExp6ParamData.mixWtSite2    = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2"   ,np_total);
+       PairExp6ParamData.epsilonOld1   = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1"  ,np_total);
+       PairExp6ParamData.alphaOld1     = typename AT::t_float_1d("PairExp6ParamData.alphaOld1"    ,np_total);
+       PairExp6ParamData.rmOld1        = typename AT::t_float_1d("PairExp6ParamData.rmOld1"       ,np_total);
+       PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total);
+       PairExp6ParamData.epsilonOld2   = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2"  ,np_total);
+       PairExp6ParamData.alphaOld2     = typename AT::t_float_1d("PairExp6ParamData.alphaOld2"    ,np_total);
+       PairExp6ParamData.rmOld2        = typename AT::t_float_1d("PairExp6ParamData.rmOld2"       ,np_total);
+       PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total);
+
+       PairExp6ParamDataVect.epsilon          = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon"         ,np_total);
+       PairExp6ParamDataVect.rm3              = typename AT::t_float_1d("PairExp6ParamDataVect.rm3"             ,np_total);
+       PairExp6ParamDataVect.alpha            = typename AT::t_float_1d("PairExp6ParamDataVect.alpha"           ,np_total);
+       PairExp6ParamDataVect.xMolei           = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei"          ,np_total);
+       PairExp6ParamDataVect.epsilon_old      = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old"     ,np_total);
+       PairExp6ParamDataVect.rm3_old          = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old"         ,np_total);
+       PairExp6ParamDataVect.alpha_old        = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old"       ,np_total);
+       PairExp6ParamDataVect.xMolei_old       = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old"      ,np_total);
+       PairExp6ParamDataVect.fractionOFA      = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA"     ,np_total);
+       PairExp6ParamDataVect.fraction1        = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1"       ,np_total);
+       PairExp6ParamDataVect.fraction2        = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2"       ,np_total);
+       PairExp6ParamDataVect.nMoleculesOFA    = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA"   ,np_total);
+       PairExp6ParamDataVect.nMolecules1      = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1"     ,np_total);
+       PairExp6ParamDataVect.nMolecules2      = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2"     ,np_total);
+       PairExp6ParamDataVect.nTotal           = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal"          ,np_total);
+       PairExp6ParamDataVect.fractionOFAold   = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold"  ,np_total);
+       PairExp6ParamDataVect.fractionOld1     = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1"    ,np_total);
+       PairExp6ParamDataVect.fractionOld2     = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2"    ,np_total);
+       PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total);
+       PairExp6ParamDataVect.nMoleculesOld1   = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1"  ,np_total);
+       PairExp6ParamDataVect.nMoleculesOld2   = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2"  ,np_total);
+       PairExp6ParamDataVect.nTotalold        = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold"       ,np_total);
+     } else
+       Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this);
+
+#ifdef KOKKOS_HAVE_CUDA
+     Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this);
+#else
+     int errorFlag = 0;
+     getMixingWeightsVect (np_total, errorFlag, PairExp6ParamData.epsilon1,
+                                                PairExp6ParamData.alpha1,
+                                                PairExp6ParamData.rm1,
+                                                PairExp6ParamData.mixWtSite1,
+                                                PairExp6ParamData.epsilon2,
+                                                PairExp6ParamData.alpha2,
+                                                PairExp6ParamData.rm2,
+                                                PairExp6ParamData.mixWtSite2,
+                                                PairExp6ParamData.epsilonOld1,
+                                                PairExp6ParamData.alphaOld1,
+                                                PairExp6ParamData.rmOld1,
+                                                PairExp6ParamData.mixWtSite1old,
+                                                PairExp6ParamData.epsilonOld2,
+                                                PairExp6ParamData.alphaOld2,
+                                                PairExp6ParamData.rmOld2,
+                                                PairExp6ParamData.mixWtSite2old);
+     if (errorFlag == 1)
+       error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON.");
+     else if (errorFlag == 2)
+       error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON");
+#endif
+  }
+  TimerType t_mix_stop = getTimeStamp();
+
+  k_error_flag.template modify();
+  k_error_flag.template sync();
+  if (k_error_flag.h_view() == 1)
+    error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON.");
+  else if (k_error_flag.h_view() == 2)
+    error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON");
+
+  int inum = list->inum;
+  NeighListKokkos* k_list = static_cast*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+#ifdef KOKKOS_HAVE_CUDA  // Use atomics
+
+  if (neighflag == HALF) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  } else if (neighflag == HALFTHREAD) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  } else if (neighflag == FULL) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  }
+
+#else // No atomics
+
+  num_threads = lmp->kokkos->num_threads;
+  int nmax = f.dimension_0();
+  if (nmax > t_f.dimension_1()) {
+    t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax);
+    t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax);
+    t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",num_threads,nmax);
+  }
+
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this);
+
+  if (neighflag == HALF) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  } else if (neighflag == HALFTHREAD) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  } else if (neighflag == FULL) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  }
+
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this);
+
+#endif
+
+  k_error_flag.template modify();
+  k_error_flag.template sync();
+  if (k_error_flag.h_view())
+    error->all(FLERR,"alpha_ij is 6.0 in pair exp6");
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+
+  copymode = 0;
+
+  //TimerType t_stop = getTimeStamp();
+  //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop));
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxZeroMixingWeights, const int &i) const {
+  PairExp6ParamData.epsilon1[i] = 0.0;
+  PairExp6ParamData.alpha1[i] = 0.0;
+  PairExp6ParamData.rm1[i] = 0.0;
+  PairExp6ParamData.mixWtSite1[i] = 0.0;
+  PairExp6ParamData.epsilon2[i] = 0.0;
+  PairExp6ParamData.alpha2[i] = 0.0;
+  PairExp6ParamData.rm2[i] = 0.0;
+  PairExp6ParamData.mixWtSite2[i] = 0.0;
+  PairExp6ParamData.epsilonOld1[i] = 0.0;
+  PairExp6ParamData.alphaOld1[i] = 0.0;
+  PairExp6ParamData.rmOld1[i] = 0.0;
+  PairExp6ParamData.mixWtSite1old[i] = 0.0;
+  PairExp6ParamData.epsilonOld2[i] = 0.0;
+  PairExp6ParamData.alphaOld2[i] = 0.0;
+  PairExp6ParamData.rmOld2[i] = 0.0;
+  PairExp6ParamData.mixWtSite2old[i] = 0.0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxgetMixingWeights, const int &i) const {
+  getMixingWeights (i, PairExp6ParamData.epsilon1[i],
+                    PairExp6ParamData.alpha1[i],
+                    PairExp6ParamData.rm1[i],
+                    PairExp6ParamData.mixWtSite1[i],
+                    PairExp6ParamData.epsilon2[i],
+                    PairExp6ParamData.alpha2[i],
+                    PairExp6ParamData.rm2[i],
+                    PairExp6ParamData.mixWtSite2[i],
+                    PairExp6ParamData.epsilonOld1[i],
+                    PairExp6ParamData.alphaOld1[i],
+                    PairExp6ParamData.rmOld1[i],
+                    PairExp6ParamData.mixWtSite1old[i],
+                    PairExp6ParamData.epsilonOld2[i],
+                    PairExp6ParamData.alphaOld2[i],
+                    PairExp6ParamData.rmOld2[i],
+                    PairExp6ParamData.mixWtSite2old[i]);
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const {
+
+  {
+    const bool one_type = (ntypes == 1);
+    if (isite1 == isite2)
+      if (one_type)
+        this->vectorized_operator(ii, ev);
+      else
+        this->vectorized_operator(ii, ev);
+    else
+      if (one_type)
+        this->vectorized_operator(ii, ev);
+      else
+        this->vectorized_operator(ii, ev);
+    return;
+  }
+
+  // These arrays are atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_f = f;
+  Kokkos::View::value> > a_uCG = uCG;
+  Kokkos::View::value> > a_uCGnew = uCGnew;
+
+  int i,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
+  double rsq,r2inv,r6inv,forceExp6,factor_lj;
+  double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc;
+  double rm2ij,rm6ij;
+  double r,rexp;
+
+  double alphaOld12_ij, rmOld12_ij, epsilonOld12_ij;
+  double alphaOld21_ij, rmOld21_ij, epsilonOld21_ij;
+  double alpha12_ij, rm12_ij, epsilon12_ij;
+  double alpha21_ij, rm21_ij, epsilon21_ij;
+  double rminv, buck1, buck2;
+  double epsilonOld1_i,alphaOld1_i,rmOld1_i;
+  double epsilonOld1_j,alphaOld1_j,rmOld1_j;
+  double epsilonOld2_i,alphaOld2_i,rmOld2_i;
+  double epsilonOld2_j,alphaOld2_j,rmOld2_j;
+  double epsilon1_i,alpha1_i,rm1_i;
+  double epsilon1_j,alpha1_j,rm1_j;
+  double epsilon2_i,alpha2_i,rm2_i;
+  double epsilon2_j,alpha2_j,rm2_j;
+  double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21;
+  double evdwlEXP6_12, evdwlEXP6_21;
+  double mixWtSite1old_i, mixWtSite1old_j;
+  double mixWtSite2old_i, mixWtSite2old_j;
+  double mixWtSite1_i, mixWtSite1_j;
+  double mixWtSite2_i, mixWtSite2_j;
+
+  const int nRep = 12;
+  const double shift = 1.05;
+  double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv;
+
+  evdwlOld = 0.0;
+  evdwl = 0.0;
+
+  i = d_ilist[ii];
+  xtmp = x(i,0);
+  ytmp = x(i,1);
+  ztmp = x(i,2);
+  itype = type[i];
+  jnum = d_numneigh[i];
+
+  double fx_i = 0.0;
+  double fy_i = 0.0;
+  double fz_i = 0.0;
+  double uCG_i = 0.0;
+  double uCGnew_i = 0.0;
+
+  {
+     epsilon1_i     = PairExp6ParamData.epsilon1[i];
+     alpha1_i       = PairExp6ParamData.alpha1[i];
+     rm1_i          = PairExp6ParamData.rm1[i];
+     mixWtSite1_i    = PairExp6ParamData.mixWtSite1[i];
+     epsilon2_i     = PairExp6ParamData.epsilon2[i];
+     alpha2_i       = PairExp6ParamData.alpha2[i];
+     rm2_i          = PairExp6ParamData.rm2[i];
+     mixWtSite2_i    = PairExp6ParamData.mixWtSite2[i];
+     epsilonOld1_i  = PairExp6ParamData.epsilonOld1[i];
+     alphaOld1_i    = PairExp6ParamData.alphaOld1[i];
+     rmOld1_i       = PairExp6ParamData.rmOld1[i];
+     mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i];
+     epsilonOld2_i  = PairExp6ParamData.epsilonOld2[i];
+     alphaOld2_i    = PairExp6ParamData.alphaOld2[i];
+     rmOld2_i       = PairExp6ParamData.rmOld2[i];
+     mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i];
+  }
+
+  for (jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    factor_lj = special_lj[sbmask(j)];
+    j &= NEIGHMASK;
+
+    delx = xtmp - x(j,0);
+    dely = ytmp - x(j,1);
+    delz = ztmp - x(j,2);
+
+    rsq = delx*delx + dely*dely + delz*delz;
+    jtype = type[j];
+
+    if (rsq < d_cutsq(itype,jtype)) { // optimize
+      r2inv = 1.0/rsq;
+      r6inv = r2inv*r2inv*r2inv;
+
+      r = sqrt(rsq);
+      rCut2inv = 1.0/d_cutsq(itype,jtype);
+      rCut6inv = rCut2inv*rCut2inv*rCut2inv;
+      rCut = sqrt(d_cutsq(itype,jtype));
+      rCutInv = 1.0/rCut;
+
+      //
+      // A. Compute the exp-6 potential
+      //
+
+      // A1.  Get alpha, epsilon and rm for particle j
+
+      {
+         epsilon1_j     = PairExp6ParamData.epsilon1[j];
+         alpha1_j       = PairExp6ParamData.alpha1[j];
+         rm1_j          = PairExp6ParamData.rm1[j];
+         mixWtSite1_j    = PairExp6ParamData.mixWtSite1[j];
+         epsilon2_j     = PairExp6ParamData.epsilon2[j];
+         alpha2_j       = PairExp6ParamData.alpha2[j];
+         rm2_j          = PairExp6ParamData.rm2[j];
+         mixWtSite2_j    = PairExp6ParamData.mixWtSite2[j];
+         epsilonOld1_j  = PairExp6ParamData.epsilonOld1[j];
+         alphaOld1_j    = PairExp6ParamData.alphaOld1[j];
+         rmOld1_j       = PairExp6ParamData.rmOld1[j];
+         mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j];
+         epsilonOld2_j  = PairExp6ParamData.epsilonOld2[j];
+         alphaOld2_j    = PairExp6ParamData.alphaOld2[j];
+         rmOld2_j       = PairExp6ParamData.rmOld2[j];
+         mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j];
+      }
+
+      // A2.  Apply Lorentz-Berthelot mixing rules for the i-j pair
+      alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j);
+      rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j);
+      epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j);
+      alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j);
+      rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j);
+      epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j);
+
+      alpha12_ij = sqrt(alpha1_i*alpha2_j);
+      rm12_ij = 0.5*(rm1_i + rm2_j);
+      epsilon12_ij = sqrt(epsilon1_i*epsilon2_j);
+      alpha21_ij = sqrt(alpha2_i*alpha1_j);
+      rm21_ij = 0.5*(rm2_i + rm1_j);
+      epsilon21_ij = sqrt(epsilon2_i*epsilon1_j);
+
+      evdwlOldEXP6_12 = 0.0;
+      evdwlOldEXP6_21 = 0.0;
+      evdwlEXP6_12 = 0.0;
+      evdwlEXP6_21 = 0.0;
+      fpairOldEXP6_12 = 0.0;
+      fpairOldEXP6_21 = 0.0;
+
+      if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){
+        if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0)
+          k_error_flag.template view()() = 1;
+
+        // A3.  Compute some convenient quantities for evaluating the force
+        rminv = 1.0/rmOld12_ij;
+        buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0);
+        rexp = expValue(alphaOld12_ij*(1.0-r*rminv));
+        rm2ij = rmOld12_ij*rmOld12_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv));
+        buck2 = 6.0*alphaOld12_ij;
+        urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij);
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          forceExp6 = double(nRep)*aRep/powint(r,nRep);
+          fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+          fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+
+        // A3.  Compute some convenient quantities for evaluating the force
+        rminv = 1.0/rmOld21_ij;
+        buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0);
+        buck2 = 6.0*alphaOld21_ij;
+        rexp = expValue(alphaOld21_ij*(1.0-r*rminv));
+        rm2ij = rmOld21_ij*rmOld21_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv));
+        buck2 = 6.0*alphaOld21_ij;
+        urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij);
+
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          forceExp6 = double(nRep)*aRep/powint(r,nRep);
+          fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+          fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+
+        if (isite1 == isite2)
+          evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12;
+        else
+          evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21;
+
+        evdwlOld *= factor_lj;
+
+        uCG_i += 0.5*evdwlOld;
+        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+          a_uCG[j] += 0.5*evdwlOld;
+      }
+
+      if(rm12_ij!=0.0 && rm21_ij!=0.0){
+        if(alpha21_ij == 6.0 || alpha12_ij == 6.0)
+          k_error_flag.template view()() = 1;
+
+        // A3.  Compute some convenient quantities for evaluating the force
+        rminv = 1.0/rm12_ij;
+        buck1 = epsilon12_ij / (alpha12_ij - 6.0);
+        buck2 = 6.0*alpha12_ij;
+        rexp = expValue(alpha12_ij*(1.0-r*rminv));
+        rm2ij = rm12_ij*rm12_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv));
+        urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rm12_ij*func_rin(alpha12_ij);
+
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+
+        rminv = 1.0/rm21_ij;
+        buck1 = epsilon21_ij / (alpha21_ij - 6.0);
+        buck2 = 6.0*alpha21_ij;
+        rexp = expValue(alpha21_ij*(1.0-r*rminv));
+        rm2ij = rm21_ij*rm21_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv));
+        urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rm21_ij*func_rin(alpha21_ij);
+
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+      }
+
+      //
+      // Apply Mixing Rule to get the overall force for the CG pair
+      //
+      if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12;
+      else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21;
+
+      fx_i += delx*fpair;
+      fy_i += dely*fpair;
+      fz_i += delz*fpair;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12;
+      else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21;
+      evdwl *= factor_lj;
+
+      uCGnew_i   += 0.5*evdwl;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+        a_uCGnew[j] += 0.5*evdwl;
+      evdwl = evdwlOld;
+      if (EVFLAG)
+        ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
+    }
+  }
+
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+  a_uCG[i] += uCG_i;
+  a_uCGnew[i] += uCGnew_i;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()(TagPairExp6rxCompute(), ii, ev);
+}
+
+// Experimental thread-safety using duplicated data instead of atomics
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const {
+
+  {
+    const bool one_type = (ntypes == 1);
+    if (isite1 == isite2)
+      if (one_type)
+        this->vectorized_operator(ii, ev);
+      else
+        this->vectorized_operator(ii, ev);
+    else
+      if (one_type)
+        this->vectorized_operator(ii, ev);
+      else
+        this->vectorized_operator(ii, ev);
+    return;
+  }
+
+  int tid = 0;
+#ifndef KOKKOS_HAVE_CUDA
+  tid = DeviceType::hardware_thread_id();
+#endif
+
+  int i,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
+  double rsq,r2inv,r6inv,forceExp6,factor_lj;
+  double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc;
+  double rm2ij,rm6ij;
+  double r,rexp;
+
+  double alphaOld12_ij, rmOld12_ij, epsilonOld12_ij;
+  double alphaOld21_ij, rmOld21_ij, epsilonOld21_ij;
+  double alpha12_ij, rm12_ij, epsilon12_ij;
+  double alpha21_ij, rm21_ij, epsilon21_ij;
+  double rminv, buck1, buck2;
+  double epsilonOld1_i,alphaOld1_i,rmOld1_i;
+  double epsilonOld1_j,alphaOld1_j,rmOld1_j;
+  double epsilonOld2_i,alphaOld2_i,rmOld2_i;
+  double epsilonOld2_j,alphaOld2_j,rmOld2_j;
+  double epsilon1_i,alpha1_i,rm1_i;
+  double epsilon1_j,alpha1_j,rm1_j;
+  double epsilon2_i,alpha2_i,rm2_i;
+  double epsilon2_j,alpha2_j,rm2_j;
+  double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21;
+  double evdwlEXP6_12, evdwlEXP6_21;
+  double mixWtSite1old_i, mixWtSite1old_j;
+  double mixWtSite2old_i, mixWtSite2old_j;
+  double mixWtSite1_i, mixWtSite1_j;
+  double mixWtSite2_i, mixWtSite2_j;
+
+  const int nRep = 12;
+  const double shift = 1.05;
+  double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv;
+
+  evdwlOld = 0.0;
+  evdwl = 0.0;
+
+  i = d_ilist[ii];
+  xtmp = x(i,0);
+  ytmp = x(i,1);
+  ztmp = x(i,2);
+  itype = type[i];
+  jnum = d_numneigh[i];
+
+  double fx_i = 0.0;
+  double fy_i = 0.0;
+  double fz_i = 0.0;
+  double uCG_i = 0.0;
+  double uCGnew_i = 0.0;
+
+  {
+     epsilon1_i     = PairExp6ParamData.epsilon1[i];
+     alpha1_i       = PairExp6ParamData.alpha1[i];
+     rm1_i          = PairExp6ParamData.rm1[i];
+     mixWtSite1_i    = PairExp6ParamData.mixWtSite1[i];
+     epsilon2_i     = PairExp6ParamData.epsilon2[i];
+     alpha2_i       = PairExp6ParamData.alpha2[i];
+     rm2_i          = PairExp6ParamData.rm2[i];
+     mixWtSite2_i    = PairExp6ParamData.mixWtSite2[i];
+     epsilonOld1_i  = PairExp6ParamData.epsilonOld1[i];
+     alphaOld1_i    = PairExp6ParamData.alphaOld1[i];
+     rmOld1_i       = PairExp6ParamData.rmOld1[i];
+     mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i];
+     epsilonOld2_i  = PairExp6ParamData.epsilonOld2[i];
+     alphaOld2_i    = PairExp6ParamData.alphaOld2[i];
+     rmOld2_i       = PairExp6ParamData.rmOld2[i];
+     mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i];
+  }
+
+  for (jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    factor_lj = special_lj[sbmask(j)];
+    j &= NEIGHMASK;
+
+    delx = xtmp - x(j,0);
+    dely = ytmp - x(j,1);
+    delz = ztmp - x(j,2);
+
+    rsq = delx*delx + dely*dely + delz*delz;
+    jtype = type[j];
+
+    if (rsq < d_cutsq(itype,jtype)) { // optimize
+      r2inv = 1.0/rsq;
+      r6inv = r2inv*r2inv*r2inv;
+
+      r = sqrt(rsq);
+      rCut2inv = 1.0/d_cutsq(itype,jtype);
+      rCut6inv = rCut2inv*rCut2inv*rCut2inv;
+      rCut = sqrt(d_cutsq(itype,jtype));
+      rCutInv = 1.0/rCut;
+
+      //
+      // A. Compute the exp-6 potential
+      //
+
+      // A1.  Get alpha, epsilon and rm for particle j
+
+      {
+         epsilon1_j     = PairExp6ParamData.epsilon1[j];
+         alpha1_j       = PairExp6ParamData.alpha1[j];
+         rm1_j          = PairExp6ParamData.rm1[j];
+         mixWtSite1_j    = PairExp6ParamData.mixWtSite1[j];
+         epsilon2_j     = PairExp6ParamData.epsilon2[j];
+         alpha2_j       = PairExp6ParamData.alpha2[j];
+         rm2_j          = PairExp6ParamData.rm2[j];
+         mixWtSite2_j    = PairExp6ParamData.mixWtSite2[j];
+         epsilonOld1_j  = PairExp6ParamData.epsilonOld1[j];
+         alphaOld1_j    = PairExp6ParamData.alphaOld1[j];
+         rmOld1_j       = PairExp6ParamData.rmOld1[j];
+         mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j];
+         epsilonOld2_j  = PairExp6ParamData.epsilonOld2[j];
+         alphaOld2_j    = PairExp6ParamData.alphaOld2[j];
+         rmOld2_j       = PairExp6ParamData.rmOld2[j];
+         mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j];
+      }
+
+      // A2.  Apply Lorentz-Berthelot mixing rules for the i-j pair
+      alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j);
+      rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j);
+      epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j);
+      alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j);
+      rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j);
+      epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j);
+
+      alpha12_ij = sqrt(alpha1_i*alpha2_j);
+      rm12_ij = 0.5*(rm1_i + rm2_j);
+      epsilon12_ij = sqrt(epsilon1_i*epsilon2_j);
+      alpha21_ij = sqrt(alpha2_i*alpha1_j);
+      rm21_ij = 0.5*(rm2_i + rm1_j);
+      epsilon21_ij = sqrt(epsilon2_i*epsilon1_j);
+
+      evdwlOldEXP6_12 = 0.0;
+      evdwlOldEXP6_21 = 0.0;
+      evdwlEXP6_12 = 0.0;
+      evdwlEXP6_21 = 0.0;
+      fpairOldEXP6_12 = 0.0;
+      fpairOldEXP6_21 = 0.0;
+
+      if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){
+        if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0)
+          k_error_flag.template view()() = 1;
+
+        // A3.  Compute some convenient quantities for evaluating the force
+        rminv = 1.0/rmOld12_ij;
+        buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0);
+        rexp = expValue(alphaOld12_ij*(1.0-r*rminv));
+        rm2ij = rmOld12_ij*rmOld12_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv));
+        buck2 = 6.0*alphaOld12_ij;
+        urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij);
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          forceExp6 = double(nRep)*aRep/powint(r,nRep);
+          fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+          fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+
+        // A3.  Compute some convenient quantities for evaluating the force
+        rminv = 1.0/rmOld21_ij;
+        buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0);
+        buck2 = 6.0*alphaOld21_ij;
+        rexp = expValue(alphaOld21_ij*(1.0-r*rminv));
+        rm2ij = rmOld21_ij*rmOld21_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv));
+        buck2 = 6.0*alphaOld21_ij;
+        urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij);
+
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          forceExp6 = double(nRep)*aRep/powint(r,nRep);
+          fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+          fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
+          evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+
+        if (isite1 == isite2)
+          evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12;
+        else
+          evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21;
+
+        evdwlOld *= factor_lj;
+
+        uCG_i += 0.5*evdwlOld;
+        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+          t_uCG(tid,j) += 0.5*evdwlOld;
+      }
+
+      if(rm12_ij!=0.0 && rm21_ij!=0.0){
+        if(alpha21_ij == 6.0 || alpha12_ij == 6.0)
+          k_error_flag.template view()() = 1;
+
+        // A3.  Compute some convenient quantities for evaluating the force
+        rminv = 1.0/rm12_ij;
+        buck1 = epsilon12_ij / (alpha12_ij - 6.0);
+        buck2 = 6.0*alpha12_ij;
+        rexp = expValue(alpha12_ij*(1.0-r*rminv));
+        rm2ij = rm12_ij*rm12_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv));
+        urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rm12_ij*func_rin(alpha12_ij);
+
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+
+        rminv = 1.0/rm21_ij;
+        buck1 = epsilon21_ij / (alpha21_ij - 6.0);
+        buck2 = 6.0*alpha21_ij;
+        rexp = expValue(alpha21_ij*(1.0-r*rminv));
+        rm2ij = rm21_ij*rm21_ij;
+        rm6ij = rm2ij*rm2ij*rm2ij;
+
+        // Compute the shifted potential
+        rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv));
+        urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv);
+        durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv);
+        rin1 = shift*rm21_ij*func_rin(alpha21_ij);
+
+        if(r < rin1){
+          rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+          rin6inv = 1.0/rin6;
+
+          rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv));
+
+          uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+          win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+          aRep = win1*powint(rin1,nRep)/nRep;
+
+          uin1rep = aRep/powint(rin1,nRep);
+
+          evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep);
+        } else {
+          evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+        }
+      }
+
+      //
+      // Apply Mixing Rule to get the overall force for the CG pair
+      //
+      if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12;
+      else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21;
+
+      fx_i += delx*fpair;
+      fy_i += dely*fpair;
+      fz_i += delz*fpair;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        t_f(tid,j,0) -= delx*fpair;
+        t_f(tid,j,1) -= dely*fpair;
+        t_f(tid,j,2) -= delz*fpair;
+      }
+
+      if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12;
+      else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21;
+      evdwl *= factor_lj;
+
+      uCGnew_i += 0.5*evdwl;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+        t_uCGnew(tid,j) += 0.5*evdwl;
+      evdwl = evdwlOld;
+      if (EVFLAG)
+        ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
+    }
+  }
+
+  t_f(tid,i,0) += fx_i;
+  t_f(tid,i,1) += fy_i;
+  t_f(tid,i,2) += fz_i;
+  t_uCG(tid,i) += uCG_i;
+  t_uCGnew(tid,i) += uCGnew_i;
+}
+
+// Experimental thread-safe approach using duplicated data instead of atomics and
+// temporary local short vector arrays for the inner j-loop to increase vectorization.
+
+template
+  KOKKOS_INLINE_FUNCTION
+double __powint(const double& x, const int)
+{
+   static_assert(n == 12, "__powint<> only supports specific integer powers.");
+
+   if (n == 12)
+   {
+     // Do x^12 here ... x^12 = (x^3)^4
+     double x3 = x*x*x;
+     return x3*x3*x3*x3;
+   }
+}
+
+template
+  template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& ev) const
+{
+  // These arrays are atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_f = f;
+  Kokkos::View::value> > a_uCG = uCG;
+  Kokkos::View::value> > a_uCGnew = uCGnew;
+
+  int tid = 0;
+#ifndef KOKKOS_HAVE_CUDA
+  tid = DeviceType::hardware_thread_id();
+#endif
+
+  const int nRep = 12;
+  const double shift = 1.05;
+
+  const int i = d_ilist[ii];
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+  const int itype = type[i];
+  const int jnum = d_numneigh[i];
+
+  double fx_i = 0.0;
+  double fy_i = 0.0;
+  double fz_i = 0.0;
+  double uCG_i = 0.0;
+  double uCGnew_i = 0.0;
+
+  // Constant values for this atom.
+  const double epsilon1_i      = PairExp6ParamData.epsilon1[i];
+  const double alpha1_i        = PairExp6ParamData.alpha1[i];
+  const double rm1_i           = PairExp6ParamData.rm1[i];
+  const double mixWtSite1_i    = PairExp6ParamData.mixWtSite1[i];
+  const double epsilon2_i      = PairExp6ParamData.epsilon2[i];
+  const double alpha2_i        = PairExp6ParamData.alpha2[i];
+  const double rm2_i           = PairExp6ParamData.rm2[i];
+  const double mixWtSite2_i    = PairExp6ParamData.mixWtSite2[i];
+  const double epsilonOld1_i   = PairExp6ParamData.epsilonOld1[i];
+  const double alphaOld1_i     = PairExp6ParamData.alphaOld1[i];
+  const double rmOld1_i        = PairExp6ParamData.rmOld1[i];
+  const double mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i];
+  const double epsilonOld2_i   = PairExp6ParamData.epsilonOld2[i];
+  const double alphaOld2_i     = PairExp6ParamData.alphaOld2[i];
+  const double rmOld2_i        = PairExp6ParamData.rmOld2[i];
+  const double mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i];
+
+  const double cutsq_type11 = d_cutsq(1,1);
+  const double rCut2inv_type11 = 1.0/ cutsq_type11;
+  const double rCut6inv_type11 = rCut2inv_type11*rCut2inv_type11*rCut2inv_type11;
+  const double rCut_type11 = sqrt( cutsq_type11 );
+  const double rCutInv_type11 = 1.0/rCut_type11;
+
+  // Do error testing locally.
+  bool hasError = false;
+
+  // Process this many neighbors concurrently -- if possible.
+  const int batchSize = 8;
+
+  int neigh_j[batchSize];
+  double evdwlOld_j[batchSize];
+  double uCGnew_j[batchSize];
+  double fpair_j[batchSize];
+  double delx_j[batchSize];
+  double dely_j[batchSize];
+  double delz_j[batchSize];
+  double cutsq_j[batchSize];
+
+  for (int jptr = 0; jptr < jnum; )
+  {
+    // The core computation here is very expensive so let's only bother with
+    // those that pass rsq < cutsq.
+
+    for (int j = 0; j < batchSize; ++j)
+    {
+      evdwlOld_j[j] = 0.0;
+      uCGnew_j[j] = 0.0;
+      fpair_j[j] = 0.0;
+      //delx_j[j] = 0.0;
+      //dely_j[j] = 0.0;
+      //delz_j[j] = 0.0;
+      //cutsq_j[j] = 0.0;
+    }
+
+    int niters = 0;
+
+    for (; (jptr < jnum) && (niters < batchSize); ++jptr)
+    {
+      const int j = d_neighbors(i,jptr) & NEIGHMASK;
+
+      const double delx = xtmp - x(j,0);
+      const double dely = ytmp - x(j,1);
+      const double delz = ztmp - x(j,2);
+
+      const double rsq = delx*delx + dely*dely + delz*delz;
+      const int jtype = type[j];
+
+      const double cutsq_ij = (OneType) ? cutsq_type11 : d_cutsq(itype,jtype);
+
+      if (rsq < cutsq_ij)
+      {
+        delx_j [niters] = delx;
+        dely_j [niters] = dely;
+        delz_j [niters] = delz;
+        if (OneType == false)
+          cutsq_j[niters] = cutsq_ij;
+
+        neigh_j[niters] = d_neighbors(i,jptr);
+
+        ++niters;
+      }
+    }
+
+    // reduction here.
+    #pragma simd reduction(+: fx_i, fy_i, fz_i, uCG_i, uCGnew_i) reduction(|: hasError)
+    for (int jlane = 0; jlane < niters; jlane++)
+    {
+      int j = neigh_j[jlane];
+      const double factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      const double delx = delx_j[jlane];
+      const double dely = dely_j[jlane];
+      const double delz = delz_j[jlane];
+
+      const double rsq = delx*delx + dely*dely + delz*delz;
+      // const int jtype = type[j];
+
+      // if (rsq < d_cutsq(itype,jtype)) // optimize
+      {
+        const double r2inv = 1.0/rsq;
+        const double r6inv = r2inv*r2inv*r2inv;
+
+        const double r = sqrt(rsq);
+        const double rCut2inv = (OneType) ? rCut2inv_type11 : (1.0/ cutsq_j[jlane]);
+        const double rCut6inv = (OneType) ? rCut6inv_type11 : (rCut2inv*rCut2inv*rCut2inv);
+        const double rCut =     (OneType) ? rCut_type11     : (sqrt( cutsq_j[jlane] ));
+        const double rCutInv =  (OneType) ? rCutInv_type11  : (1.0/rCut);
+
+        //
+        // A. Compute the exp-6 potential
+        //
+
+        // A1.  Get alpha, epsilon and rm for particle j
+
+        const double epsilon1_j      = PairExp6ParamData.epsilon1[j];
+        const double alpha1_j        = PairExp6ParamData.alpha1[j];
+        const double rm1_j           = PairExp6ParamData.rm1[j];
+        const double mixWtSite1_j    = PairExp6ParamData.mixWtSite1[j];
+        const double epsilon2_j      = PairExp6ParamData.epsilon2[j];
+        const double alpha2_j        = PairExp6ParamData.alpha2[j];
+        const double rm2_j           = PairExp6ParamData.rm2[j];
+        const double mixWtSite2_j    = PairExp6ParamData.mixWtSite2[j];
+        const double epsilonOld1_j   = PairExp6ParamData.epsilonOld1[j];
+        const double alphaOld1_j     = PairExp6ParamData.alphaOld1[j];
+        const double rmOld1_j        = PairExp6ParamData.rmOld1[j];
+        const double mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j];
+        const double epsilonOld2_j   = PairExp6ParamData.epsilonOld2[j];
+        const double alphaOld2_j     = PairExp6ParamData.alphaOld2[j];
+        const double rmOld2_j        = PairExp6ParamData.rmOld2[j];
+        const double mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j];
+
+        // A2.  Apply Lorentz-Berthelot mixing rules for the i-j pair
+        const double alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j);
+        const double rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j);
+        const double epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j);
+        const double alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j);
+        const double rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j);
+        const double epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j);
+
+        const double alpha12_ij = sqrt(alpha1_i*alpha2_j);
+        const double rm12_ij = 0.5*(rm1_i + rm2_j);
+        const double epsilon12_ij = sqrt(epsilon1_i*epsilon2_j);
+        const double alpha21_ij = sqrt(alpha2_i*alpha1_j);
+        const double rm21_ij = 0.5*(rm2_i + rm1_j);
+        const double epsilon21_ij = sqrt(epsilon2_i*epsilon1_j);
+
+        double evdwlOldEXP6_12 = 0.0;
+        double evdwlOldEXP6_21 = 0.0;
+        double evdwlEXP6_12 = 0.0;
+        double evdwlEXP6_21 = 0.0;
+        double fpairOldEXP6_12 = 0.0;
+        double fpairOldEXP6_21 = 0.0;
+
+        if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0)
+        {
+          hasError |= (alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0);
+
+          // A3.  Compute some convenient quantities for evaluating the force
+          double rminv = 1.0/rmOld12_ij;
+          double buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0);
+          double rexp = expValue(alphaOld12_ij*(1.0-r*rminv));
+          double rm2ij = rmOld12_ij*rmOld12_ij;
+          double rm6ij = rm2ij*rm2ij*rm2ij;
+
+          // Compute the shifted potential
+          double rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv));
+          double buck2 = 6.0*alphaOld12_ij;
+          double urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv);
+          double durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv);
+          double rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij);
+
+          if(r < rin1){
+            const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+            const double rin6inv = 1.0/rin6;
+
+            const double rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv));
+
+            const double uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+            const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+            const double aRep = win1*__powint<12>(rin1,nRep)/nRep;
+
+            const double uin1rep = aRep/__powint<12>(rin1,nRep);
+
+            const double forceExp6 = double(nRep)*aRep/__powint<12>(r,nRep);
+            fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
+            evdwlOldEXP6_12 = uin1 - uin1rep + aRep/__powint<12>(r,nRep);
+          } else {
+            const double forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+            fpairOldEXP6_12 = factor_lj*forceExp6*r2inv;
+
+            evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+          }
+
+          // A3.  Compute some convenient quantities for evaluating the force
+          rminv = 1.0/rmOld21_ij;
+          buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0);
+          buck2 = 6.0*alphaOld21_ij;
+          rexp = expValue(alphaOld21_ij*(1.0-r*rminv));
+          rm2ij = rmOld21_ij*rmOld21_ij;
+          rm6ij = rm2ij*rm2ij*rm2ij;
+
+          // Compute the shifted potential
+          rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv));
+          buck2 = 6.0*alphaOld21_ij;
+          urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv);
+          durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv);
+          rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij);
+
+          if(r < rin1){
+            const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+            const double rin6inv = 1.0/rin6;
+
+            const double rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv));
+
+            const double uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+            const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+            const double aRep = win1*__powint<12>(rin1,nRep)/nRep;
+
+            const double uin1rep = aRep/__powint<12>(rin1,nRep);
+
+            const double forceExp6 = double(nRep)*aRep/__powint<12>(r,nRep);
+            fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
+            evdwlOldEXP6_21 = uin1 - uin1rep + aRep/__powint<12>(r,nRep);
+          } else {
+            const double forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc;
+            fpairOldEXP6_21 = factor_lj*forceExp6*r2inv;
+
+            evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+          }
+
+          double evdwlOld;
+          if (Site1EqSite2)
+            evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12;
+          else
+            evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21;
+
+          evdwlOld *= factor_lj;
+
+          uCG_i += 0.5*evdwlOld;
+
+          evdwlOld_j[jlane] = evdwlOld;
+        }
+
+        if(rm12_ij!=0.0 && rm21_ij!=0.0)
+        {
+          hasError |= (alpha21_ij == 6.0 || alpha12_ij == 6.0);
+
+          // A3.  Compute some convenient quantities for evaluating the force
+          double rminv = 1.0/rm12_ij;
+          double buck1 = epsilon12_ij / (alpha12_ij - 6.0);
+          double buck2 = 6.0*alpha12_ij;
+          double rexp = expValue(alpha12_ij*(1.0-r*rminv));
+          double rm2ij = rm12_ij*rm12_ij;
+          double rm6ij = rm2ij*rm2ij*rm2ij;
+
+          // Compute the shifted potential
+          double rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv));
+          double urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv);
+          double durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv);
+          double rin1 = shift*rm12_ij*func_rin(alpha12_ij);
+
+          if(r < rin1){
+            const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+            const double rin6inv = 1.0/rin6;
+
+            const double rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv));
+
+            const double uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+            const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+            const double aRep = win1*__powint<12>(rin1,nRep)/nRep;
+
+            const double uin1rep = aRep/__powint<12>(rin1,nRep);
+
+            evdwlEXP6_12 = uin1 - uin1rep + aRep/__powint<12>(r,nRep);
+          } else {
+            evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+          }
+
+          rminv = 1.0/rm21_ij;
+          buck1 = epsilon21_ij / (alpha21_ij - 6.0);
+          buck2 = 6.0*alpha21_ij;
+          rexp = expValue(alpha21_ij*(1.0-r*rminv));
+          rm2ij = rm21_ij*rm21_ij;
+          rm6ij = rm2ij*rm2ij*rm2ij;
+
+          // Compute the shifted potential
+          rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv));
+          urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv);
+          durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv);
+          rin1 = shift*rm21_ij*func_rin(alpha21_ij);
+
+          if(r < rin1){
+            const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1;
+            const double rin6inv = 1.0/rin6;
+
+            const double rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv));
+
+            const double uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut);
+
+            const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc;
+
+            const double aRep = win1*__powint<12>(rin1,nRep)/nRep;
+
+            const double uin1rep = aRep/__powint<12>(rin1,nRep);
+
+            evdwlEXP6_21 = uin1 - uin1rep + aRep/__powint<12>(r,nRep);
+          } else {
+            evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
+          }
+        }
+
+        //
+        // Apply Mixing Rule to get the overall force for the CG pair
+        //
+        double fpair;
+        if (Site1EqSite2)
+          fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12;
+        else
+          fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21;
+
+        double evdwl;
+        if (Site1EqSite2)
+          evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12;
+        else
+          evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21;
+
+        evdwl *= factor_lj;
+
+        fpair_j[jlane] = fpair;
+
+        fx_i += delx*fpair;
+        fy_i += dely*fpair;
+        fz_i += delz*fpair;
+
+        uCGnew_i += 0.5*evdwl;
+        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD))
+          uCGnew_j[jlane] = 0.5*evdwl;
+
+      } // if rsq < cutsq
+
+    } // end jlane loop.
+
+    for (int jlane = 0; jlane < niters; jlane++)
+    {
+      const int j = neigh_j[jlane] & NEIGHMASK;
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+        if (UseAtomics)
+          a_uCG(j) += 0.5*evdwlOld_j[jlane];
+        else
+          t_uCG(tid,j) += 0.5*evdwlOld_j[jlane];
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+        if (UseAtomics)
+          a_uCGnew(j) += uCGnew_j[jlane];
+        else
+          t_uCGnew(tid,j) += uCGnew_j[jlane];
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        if (UseAtomics)
+        {
+          a_f(j,0) -= delx_j[jlane]*fpair_j[jlane];
+          a_f(j,1) -= dely_j[jlane]*fpair_j[jlane];
+          a_f(j,2) -= delz_j[jlane]*fpair_j[jlane];
+        }
+        else
+        {
+          t_f(tid,j,0) -= delx_j[jlane]*fpair_j[jlane];
+          t_f(tid,j,1) -= dely_j[jlane]*fpair_j[jlane];
+          t_f(tid,j,2) -= delz_j[jlane]*fpair_j[jlane];
+        }
+      }
+
+      double evdwl = evdwlOld_j[jlane];
+      if (EVFLAG)
+        ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair_j[jlane],delx_j[jlane],dely_j[jlane],delz_j[jlane]);
+    }
+  }
+
+  if (hasError)
+    k_error_flag.template view()() = 1;
+
+  if (UseAtomics)
+  {
+    a_f(i,0) += fx_i;
+    a_f(i,1) += fy_i;
+    a_f(i,2) += fz_i;
+    a_uCG(i) += uCG_i;
+    a_uCGnew(i) += uCGnew_i;
+  }
+  else
+  {
+    t_f(tid,i,0) += fx_i;
+    t_f(tid,i,1) += fy_i;
+    t_f(tid,i,2) += fz_i;
+    t_uCG(tid,i) += uCG_i;
+    t_uCGnew(tid,i) += uCGnew_i;
+  }
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()(TagPairExp6rxComputeNoAtomics(), ii, ev);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxCollapseDupViews, const int &i) const {
+  for (int n = 0; n < num_threads; n++) {
+    f(i,0) += t_f(n,i,0);
+    f(i,1) += t_f(n,i,1);
+    f(i,2) += t_f(n,i,2);
+    uCG(i) += t_uCG(n,i);
+    uCGnew(i) += t_uCGnew(n,i);
+  }
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::operator()(TagPairExp6rxZeroDupViews, const int &i) const {
+  for (int n = 0; n < num_threads; n++) {
+    t_f(n,i,0) = 0.0;
+    t_f(n,i,1) = 0.0;
+    t_f(n,i,2) = 0.0;
+    t_uCG(n,i) = 0.0;
+    t_uCGnew(n,i) = 0.0;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairExp6rxKokkos::allocate()
+{
+  allocated = 1;
+  ntypes = atom->ntypes;
+
+  memory->create(setflag,ntypes+1,ntypes+1,"pair:setflag");
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++)
+      setflag[i][j] = 0;
+
+  memoryKK->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view();
+  k_cutsq.template modify();
+
+  memory->create(cut,ntypes+1,ntypes+1,"pair:cut_lj");
+}
+
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template
+void PairExp6rxKokkos::coeff(int narg, char **arg)
+{
+  PairExp6rx::coeff(narg,arg);
+  
+  if (scalingFlag == POLYNOMIAL)
+    for (int i = 0; i < 6; i++) {
+      s_coeffAlpha[i] = coeffAlpha[i];
+      s_coeffEps[i] = coeffEps[i];
+      s_coeffRm[i] = coeffRm[i];
+    }
+
+  k_params.template modify();
+  k_params.template sync();
+  d_params = k_params.template view();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairExp6rxKokkos::read_file(char *file)
+{
+  int params_per_line = 5;
+  char **words = new char*[params_per_line+1];
+
+  memoryKK->destroy_kokkos(k_params,params);
+  params = NULL;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  FILE *fp;
+  fp = NULL;
+  if (comm->me == 0) {
+    fp = force->open_potential(file);
+    if (fp == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open exp6/rx potential file %s",file);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read each set of params from potential file
+  // one set of params can span multiple lines
+
+  int n,nwords,ispecies;
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    // concatenate additional lines until have params_per_line words
+
+    while (nwords < params_per_line) {
+      n = strlen(line);
+      if (comm->me == 0) {
+        ptr = fgets(&line[n],MAXLINE-n,fp);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fp);
+        } else n = strlen(line) + 1;
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof) break;
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
+      nwords = atom->count_words(line);
+    }
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Incorrect format in exp6/rx potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    for (ispecies = 0; ispecies < nspecies; ispecies++)
+      if (strcmp(words[0],&atom->dname[ispecies][0]) == 0) break;
+    if (ispecies == nspecies) continue;
+
+    // load up parameter settings and error check their values
+
+    if (nparams == maxparam) {
+      k_params.template modify();
+      maxparam += DELTA;
+      memoryKK->grow_kokkos(k_params,params,maxparam,
+                          "pair:params");
+    }
+
+    params[nparams].ispecies = ispecies;
+
+    n = strlen(&atom->dname[ispecies][0]) + 1;
+    params[nparams].name = new char[n];
+    strcpy(params[nparams].name,&atom->dname[ispecies][0]);
+
+    n = strlen(words[1]) + 1;
+    params[nparams].potential = new char[n];
+    strcpy(params[nparams].potential,words[1]);
+    if (strcmp(params[nparams].potential,"exp6") == 0){
+      params[nparams].alpha = atof(words[2]);
+      params[nparams].epsilon = atof(words[3]);
+      params[nparams].rm = atof(words[4]);
+      if (params[nparams].epsilon <= 0.0 || params[nparams].rm <= 0.0 ||
+          params[nparams].alpha < 0.0)
+        error->all(FLERR,"Illegal exp6/rx parameters.  Rm and Epsilon must be greater than zero.  Alpha cannot be negative.");
+    } else {
+      error->all(FLERR,"Illegal exp6/rx parameters.  Interaction potential does not exist.");
+    }
+    nparams++;
+  }
+
+  delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairExp6rxKokkos::setup()
+{
+  int i,j,n;
+
+  // set mol2param for all combinations
+  // must be a single exact match to lines read from file
+
+  memoryKK->destroy_kokkos(k_mol2param,mol2param);
+  memoryKK->create_kokkos(k_mol2param,mol2param,nspecies,"pair:mol2param");
+
+  for (i = 0; i < nspecies; i++) {
+    n = -1;
+    for (j = 0; j < nparams; j++) {
+      if (i == params[j].ispecies) {
+        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        n = j;
+      }
+    }
+    mol2param[i] = n;
+  }
+
+  k_mol2param.template modify();
+  k_mol2param.template sync();
+  d_mol2param = k_mol2param.template view();
+
+  neighflag = lmp->kokkos->neighflag;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,double &alpha1,double &rm1, double &mixWtSite1,double &epsilon2,double &alpha2,double &rm2,double &mixWtSite2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &mixWtSite1old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &mixWtSite2old) const
+{
+  int iparam, jparam;
+  double rmi, rmj, rmij, rm3ij;
+  double epsiloni, epsilonj, epsilonij;
+  double alphai, alphaj, alphaij;
+  double epsilon_old, rm3_old, alpha_old;
+  double epsilon, rm3, alpha;
+  double xMolei, xMolej, xMolei_old, xMolej_old;
+
+  double fractionOFAold, fractionOFA;
+  double fractionOld1, fraction1;
+  double fractionOld2, fraction2;
+  double nMoleculesOFAold, nMoleculesOFA;
+  double nMoleculesOld1, nMolecules1;
+  double nMoleculesOld2, nMolecules2;
+  double nTotal, nTotalold;
+
+  rm3 = 0.0;
+  epsilon = 0.0;
+  alpha = 0.0;
+  epsilon_old = 0.0;
+  rm3_old = 0.0;
+  alpha_old = 0.0;
+  fractionOFA = 0.0;
+  fractionOFAold = 0.0;
+  nMoleculesOFA = 0.0;
+  nMoleculesOFAold = 0.0;
+  nTotal = 0.0;
+  nTotalold = 0.0;
+
+  // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle
+  for (int ispecies = 0; ispecies < nspecies; ispecies++){
+    nTotal += dvector(ispecies,id);
+    nTotalold += dvector(ispecies+nspecies,id);
+
+    iparam = d_mol2param[ispecies];
+
+    if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue;
+    if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) {
+      if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue;
+      nMoleculesOFAold += dvector(ispecies+nspecies,id);
+      nMoleculesOFA += dvector(ispecies,id);
+    }
+  }
+  if(nTotal < MY_EPSILON || nTotalold < MY_EPSILON)
+    k_error_flag.template view()() = 1;
+
+  // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation)
+  fractionOFAold = nMoleculesOFAold / nTotalold;
+  fractionOFA = nMoleculesOFA / nTotal;
+
+  for (int ispecies = 0; ispecies < nspecies; ispecies++) {
+    iparam = d_mol2param[ispecies];
+    if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue;
+
+    // If Site1 matches a pure species, then grab the parameters
+    if (isite1 == d_params[iparam].ispecies){
+      rm1_old = d_params[iparam].rm;
+      rm1 = d_params[iparam].rm;
+      epsilon1_old = d_params[iparam].epsilon;
+      epsilon1 = d_params[iparam].epsilon;
+      alpha1_old = d_params[iparam].alpha;
+      alpha1 = d_params[iparam].alpha;
+
+      // Compute the mole fraction of Site1
+      nMoleculesOld1 = dvector(ispecies+nspecies,id);
+      nMolecules1 = dvector(ispecies,id);
+      fractionOld1 = nMoleculesOld1/nTotalold;
+      fraction1 = nMolecules1/nTotal;
+    }
+
+    // If Site2 matches a pure species, then grab the parameters
+    if (isite2 == d_params[iparam].ispecies){
+      rm2_old = d_params[iparam].rm;
+      rm2 = d_params[iparam].rm;
+      epsilon2_old = d_params[iparam].epsilon;
+      epsilon2 = d_params[iparam].epsilon;
+      alpha2_old = d_params[iparam].alpha;
+      alpha2 = d_params[iparam].alpha;
+
+      // Compute the mole fraction of Site2
+      nMoleculesOld2 = dvector(ispecies+nspecies,id);
+      nMolecules2 = dvector(ispecies,id);
+      fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold;
+      fraction2 = nMolecules2/nTotal;
+    }
+
+    // If Site1 or Site2 matches is a fluid, then compute the paramters
+    if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) {
+      if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue;
+      rmi = d_params[iparam].rm;
+      epsiloni = d_params[iparam].epsilon;
+      alphai = d_params[iparam].alpha;
+      if(nMoleculesOFA 0.0){
+          rm3_old += xMolei_old*xMolej_old*rm3ij;
+          epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij;
+          alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij;
+        }
+        if(fractionOFA > 0.0){
+          rm3 += xMolei*xMolej*rm3ij;
+          epsilon += xMolei*xMolej*rm3ij*epsilonij;
+          alpha += xMolei*xMolej*rm3ij*epsilonij*alphaij;
+        }
+      }
+    }
+  }
+
+  if (isOneFluidApprox(isite1)){
+    rm1 = cbrt(rm3);
+    if(rm1 < MY_EPSILON) {
+      rm1 = 0.0;
+      epsilon1 = 0.0;
+      alpha1 = 0.0;
+    } else {
+      epsilon1 = epsilon / rm3;
+      alpha1 = alpha / epsilon1 / rm3;
+    }
+    nMolecules1 = 1.0-(nTotal-nMoleculesOFA);
+    fraction1 = fractionOFA;
+
+    rm1_old = cbrt(rm3_old);
+    if(rm1_old < MY_EPSILON) {
+      rm1_old = 0.0;
+      epsilon1_old = 0.0;
+      alpha1_old = 0.0;
+    } else {
+      epsilon1_old = epsilon_old / rm3_old;
+      alpha1_old = alpha_old / epsilon1_old / rm3_old;
+    }
+    nMoleculesOld1 = 1.0-(nTotalold-nMoleculesOFAold);
+    fractionOld1 = fractionOFAold;
+
+    if(scalingFlag == EXPONENT){
+      exponentScaling(nMoleculesOFA,epsilon1,rm1);
+      exponentScaling(nMoleculesOFAold,epsilon1_old,rm1_old);
+    } else if(scalingFlag == POLYNOMIAL){
+      polynomialScaling(nMoleculesOFA,alpha1,epsilon1,rm1);
+      polynomialScaling(nMoleculesOFAold,alpha1_old,epsilon1_old,rm1_old);
+    }
+  }
+
+  if (isOneFluidApprox(isite2)){
+    rm2 = cbrt(rm3);
+    if(rm2 < MY_EPSILON) {
+      rm2 = 0.0;
+      epsilon2 = 0.0;
+      alpha2 = 0.0;
+    } else {
+      epsilon2 = epsilon / rm3;
+      alpha2 = alpha / epsilon2 / rm3;
+    }
+    nMolecules2 = 1.0-(nTotal-nMoleculesOFA);
+    fraction2 = fractionOFA;
+
+    rm2_old = cbrt(rm3_old);
+    if(rm2_old < MY_EPSILON) {
+      rm2_old = 0.0;
+      epsilon2_old = 0.0;
+      alpha2_old = 0.0;
+    } else {
+      epsilon2_old = epsilon_old / rm3_old;
+      alpha2_old = alpha_old / epsilon2_old / rm3_old;
+    }
+    nMoleculesOld2 = 1.0-(nTotalold-nMoleculesOFAold);
+    fractionOld2 = fractionOFAold;
+
+    if(scalingFlag == EXPONENT){
+      exponentScaling(nMoleculesOFA,epsilon2,rm2);
+      exponentScaling(nMoleculesOFAold,epsilon2_old,rm2_old);
+    } else if(scalingFlag == POLYNOMIAL){
+      polynomialScaling(nMoleculesOFA,alpha2,epsilon2,rm2);
+      polynomialScaling(nMoleculesOFAold,alpha2_old,epsilon2_old,rm2_old);
+    }
+  }
+
+  // Check that no fractions are less than zero
+  if(fraction1 < 0.0 || nMolecules1 < 0.0){
+    if(fraction1 < -MY_EPSILON || nMolecules1 < -MY_EPSILON){
+      k_error_flag.template view()() = 2;
+    }
+    nMolecules1 = 0.0;
+    fraction1 = 0.0;
+  }
+  if(fraction2 < 0.0 || nMolecules2 < 0.0){
+    if(fraction2 < -MY_EPSILON || nMolecules2 < -MY_EPSILON){
+      k_error_flag.template view()() = 2;
+    }
+    nMolecules2 = 0.0;
+    fraction2 = 0.0;
+  }
+  if(fractionOld1 < 0.0 || nMoleculesOld1 < 0.0){
+    if(fractionOld1 < -MY_EPSILON || nMoleculesOld1 < -MY_EPSILON){
+      k_error_flag.template view()() = 2;
+    }
+    nMoleculesOld1 = 0.0;
+    fractionOld1 = 0.0;
+  }
+  if(fractionOld2 < 0.0 || nMoleculesOld2 < 0.0){
+    if(fractionOld2 < -MY_EPSILON || nMoleculesOld2 < -MY_EPSILON){
+      k_error_flag.template view()() = 2;
+    }
+    nMoleculesOld2 = 0.0;
+    fractionOld2 = 0.0;
+  }
+
+  if(fractionalWeighting){
+    mixWtSite1old = fractionOld1;
+    mixWtSite1 = fraction1;
+    mixWtSite2old = fractionOld2;
+    mixWtSite2 = fraction2;
+  } else {
+    mixWtSite1old = nMoleculesOld1;
+    mixWtSite1 = nMolecules1;
+    mixWtSite2old = nMoleculesOld2;
+    mixWtSite2 = nMolecules2;
+  }
+}
+
+#ifdef _OPENMP
+void partition_range( const int begin, const int end, int &thread_begin, int &thread_end, const int chunkSize = 1)
+{
+   int threadId = omp_get_thread_num();
+   int nThreads = omp_get_num_threads();
+
+   const int len = end - begin;
+   const int nBlocks = (len + (chunkSize - 1)) / chunkSize;
+   const int nBlocksPerThread = nBlocks / nThreads;
+   const int nRemaining = nBlocks - nBlocksPerThread * nThreads;
+   int block_lo, block_hi;
+   if (threadId < nRemaining)
+   {
+      block_lo = threadId * nBlocksPerThread + threadId;
+      block_hi = block_lo + nBlocksPerThread + 1;
+   }
+   else
+   {
+      block_lo = threadId * nBlocksPerThread + nRemaining;
+      block_hi = block_lo + nBlocksPerThread;
+   }
+
+   thread_begin = std::min(begin + block_lo * chunkSize, end);
+   thread_end   = std::min(begin + block_hi * chunkSize, end);
+   //printf("tid: %d %d %d %d %d\n", threadId, block_lo, block_hi, thread_begin, thread_end);
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+#ifndef KOKKOS_HAVE_CUDA
+template
+  template
+void PairExp6rxKokkos::getMixingWeightsVect(const int np_total, int errorFlag, 
+                          ArrayT &epsilon1, ArrayT &alpha1, ArrayT &rm1,  ArrayT &mixWtSite1, ArrayT &epsilon2, ArrayT &alpha2, ArrayT &rm2, ArrayT &mixWtSite2, ArrayT &epsilon1_old, ArrayT &alpha1_old, ArrayT &rm1_old,  ArrayT &mixWtSite1old, ArrayT &epsilon2_old, ArrayT &alpha2_old, ArrayT &rm2_old, ArrayT &mixWtSite2old) const
+{
+  ArrayT epsilon          = PairExp6ParamDataVect.epsilon         ;
+  ArrayT rm3              = PairExp6ParamDataVect.rm3             ;
+  ArrayT alpha            = PairExp6ParamDataVect.alpha           ;
+  ArrayT xMolei           = PairExp6ParamDataVect.xMolei          ;
+
+  ArrayT epsilon_old      = PairExp6ParamDataVect.epsilon_old     ;
+  ArrayT rm3_old          = PairExp6ParamDataVect.rm3_old         ;
+  ArrayT alpha_old        = PairExp6ParamDataVect.alpha_old       ;
+  ArrayT xMolei_old       = PairExp6ParamDataVect.xMolei_old      ;
+
+  ArrayT fractionOFA      = PairExp6ParamDataVect.fractionOFA     ;
+  ArrayT fraction1        = PairExp6ParamDataVect.fraction1       ;
+  ArrayT fraction2        = PairExp6ParamDataVect.fraction2       ;
+  ArrayT nMoleculesOFA    = PairExp6ParamDataVect.nMoleculesOFA   ;
+  ArrayT nMolecules1      = PairExp6ParamDataVect.nMolecules1     ;
+  ArrayT nMolecules2      = PairExp6ParamDataVect.nMolecules2     ;
+  ArrayT nTotal           = PairExp6ParamDataVect.nTotal          ;
+
+  ArrayT fractionOFAold   = PairExp6ParamDataVect.fractionOFAold  ;
+  ArrayT fractionOld1     = PairExp6ParamDataVect.fractionOld1    ;
+  ArrayT fractionOld2     = PairExp6ParamDataVect.fractionOld2    ;
+  ArrayT nMoleculesOFAold = PairExp6ParamDataVect.nMoleculesOFAold;
+  ArrayT nMoleculesOld1   = PairExp6ParamDataVect.nMoleculesOld1  ;
+  ArrayT nMoleculesOld2   = PairExp6ParamDataVect.nMoleculesOld2  ;
+  ArrayT nTotalold        = PairExp6ParamDataVect.nTotalold       ;
+
+  int errorFlag1 = 0, errorFlag2 = 0;
+
+#ifdef _OPENMP
+  #pragma omp parallel reduction(+: errorFlag1, errorFlag2)
+#endif
+  {
+    int idx_begin = 0, idx_end = np_total;
+#ifdef _OPENMP
+    partition_range( 0, np_total, idx_begin, idx_end, 16 );
+#endif
+
+  // Zero out all of the terms first.
+  #pragma ivdep
+  for (int id = idx_begin; id < idx_end; ++id)
+  {
+     rm3[id] = 0.0;
+     epsilon[id] = 0.0;
+     alpha[id] = 0.0;
+     epsilon_old[id] = 0.0;
+     rm3_old[id] = 0.0;
+     alpha_old[id] = 0.0;
+     fractionOFA[id] = 0.0;
+     fractionOFAold[id] = 0.0;
+     nMoleculesOFA[id] = 0.0;
+     nMoleculesOFAold[id] = 0.0;
+     nTotal[id] = 0.0;
+     nTotalold[id] = 0.0;
+  }
+
+  // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle
+  for (int ispecies = 0; ispecies < nspecies; ispecies++)
+  {
+    #pragma ivdep
+    for (int id = idx_begin; id < idx_end; ++id)
+    {
+      nTotal[id] += dvector(ispecies,id);
+      nTotalold[id] += dvector(ispecies+nspecies,id);
+    }
+
+    const int iparam = d_mol2param[ispecies];
+
+    if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue;
+    if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) {
+      if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue;
+
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        nMoleculesOFAold[id] += dvector(ispecies+nspecies,id);
+        nMoleculesOFA[id] += dvector(ispecies,id);
+      }
+    }
+  }
+
+  // Make a reduction.
+  #pragma omp simd reduction(+:errorFlag1)
+  for (int id = idx_begin; id < idx_end; ++id)
+  {
+    if ( nTotal[id] < MY_EPSILON || nTotalold[id] < MY_EPSILON )
+      errorFlag1 = 1;
+
+    // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation)
+    fractionOFAold[id] = nMoleculesOFAold[id] / nTotalold[id];
+    fractionOFA[id] = nMoleculesOFA[id] / nTotal[id];
+  }
+
+  for (int ispecies = 0; ispecies < nspecies; ispecies++) {
+    const int iparam = d_mol2param[ispecies];
+    if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue;
+
+    // If Site1 matches a pure species, then grab the parameters
+    if (isite1 == d_params[iparam].ispecies)
+    {
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        rm1_old[id] = d_params[iparam].rm;
+        rm1[id] = d_params[iparam].rm;
+        epsilon1_old[id] = d_params[iparam].epsilon;
+        epsilon1[id] = d_params[iparam].epsilon;
+        alpha1_old[id] = d_params[iparam].alpha;
+        alpha1[id] = d_params[iparam].alpha;
+
+        // Compute the mole fraction of Site1
+        nMoleculesOld1[id] = dvector(ispecies+nspecies,id);
+        nMolecules1[id] = dvector(ispecies,id);
+        fractionOld1[id] = nMoleculesOld1[id]/nTotalold[id];
+        fraction1[id] = nMolecules1[id]/nTotal[id];
+      }
+    }
+
+    // If Site2 matches a pure species, then grab the parameters
+    if (isite2 == d_params[iparam].ispecies)
+    {
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        rm2_old[id] = d_params[iparam].rm;
+        rm2[id] = d_params[iparam].rm;
+        epsilon2_old[id] = d_params[iparam].epsilon;
+        epsilon2[id] = d_params[iparam].epsilon;
+        alpha2_old[id] = d_params[iparam].alpha;
+        alpha2[id] = d_params[iparam].alpha;
+
+        // Compute the mole fraction of Site2
+        nMoleculesOld2[id] = dvector(ispecies+nspecies,id);
+        nMolecules2[id] = dvector(ispecies,id);
+        fractionOld2[id] = nMoleculesOld2[id]/nTotalold[id];
+        fraction2[id] = nMolecules2[id]/nTotal[id];
+      }
+    }
+
+    // If Site1 or Site2 matches is a fluid, then compute the paramters
+    if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) {
+      if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue;
+
+      const double rmi = d_params[iparam].rm;
+      const double epsiloni = d_params[iparam].epsilon;
+      const double alphai = d_params[iparam].alpha;
+
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        if(nMoleculesOFA[id] 0.0){
+            rm3_old[id] += xMolei_old[id]*xMolej_old*rm3ij;
+            epsilon_old[id] += xMolei_old[id]*xMolej_old*rm3ij*epsilonij;
+            alpha_old[id] += xMolei_old[id]*xMolej_old*rm3ij*epsilonij*alphaij;
+          }
+          if(fractionOFA[id] > 0.0){
+            rm3[id] += xMolei[id]*xMolej*rm3ij;
+            epsilon[id] += xMolei[id]*xMolej*rm3ij*epsilonij;
+            alpha[id] += xMolei[id]*xMolej*rm3ij*epsilonij*alphaij;
+          }
+        }
+      }
+    }
+  }
+
+  if (isOneFluidApprox(isite1))
+  {
+    #pragma ivdep
+    for (int id = idx_begin; id < idx_end; ++id)
+    {
+      rm1[id] = cbrt(rm3[id]);
+      if(rm1[id] < MY_EPSILON) {
+        rm1[id] = 0.0;
+        epsilon1[id] = 0.0;
+        alpha1[id] = 0.0;
+      } else {
+        epsilon1[id] = epsilon[id] / rm3[id];
+        alpha1[id] = alpha[id] / epsilon1[id] / rm3[id];
+      }
+      nMolecules1[id] = 1.0-(nTotal[id]-nMoleculesOFA[id]);
+      fraction1[id] = fractionOFA[id];
+
+      rm1_old[id] = cbrt(rm3_old[id]);
+      if(rm1_old[id] < MY_EPSILON) {
+        rm1_old[id] = 0.0;
+        epsilon1_old[id] = 0.0;
+        alpha1_old[id] = 0.0;
+      } else {
+        epsilon1_old[id] = epsilon_old[id] / rm3_old[id];
+        alpha1_old[id] = alpha_old[id] / epsilon1_old[id] / rm3_old[id];
+      }
+      nMoleculesOld1[id] = 1.0-(nTotalold[id]-nMoleculesOFAold[id]);
+      fractionOld1[id] = fractionOFAold[id];
+    }
+
+    if(scalingFlag == EXPONENT) {
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        exponentScaling(nMoleculesOFA[id],epsilon1[id],rm1[id]);
+        exponentScaling(nMoleculesOFAold[id],epsilon1_old[id],rm1_old[id]);
+      }
+    }
+    else if(scalingFlag == POLYNOMIAL){
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        polynomialScaling(nMoleculesOFA[id],alpha1[id],epsilon1[id],rm1[id]);
+        polynomialScaling(nMoleculesOFAold[id],alpha1_old[id],epsilon1_old[id],rm1_old[id]);
+      }
+    }
+  }
+
+  if (isOneFluidApprox(isite2))
+  {
+    #pragma ivdep
+    for (int id = idx_begin; id < idx_end; ++id)
+    {
+      rm2[id] = cbrt(rm3[id]);
+      if(rm2[id] < MY_EPSILON) {
+        rm2[id] = 0.0;
+        epsilon2[id] = 0.0;
+        alpha2[id] = 0.0;
+      } else {
+        epsilon2[id] = epsilon[id] / rm3[id];
+        alpha2[id] = alpha[id] / epsilon2[id] / rm3[id];
+      }
+      nMolecules2[id] = 1.0-(nTotal[id]-nMoleculesOFA[id]);
+      fraction2[id] = fractionOFA[id];
+
+      rm2_old[id] = cbrt(rm3_old[id]);
+      if(rm2_old[id] < MY_EPSILON) {
+        rm2_old[id] = 0.0;
+        epsilon2_old[id] = 0.0;
+        alpha2_old[id] = 0.0;
+      } else {
+        epsilon2_old[id] = epsilon_old[id] / rm3_old[id];
+        alpha2_old[id] = alpha_old[id] / epsilon2_old[id] / rm3_old[id];
+      }
+      nMoleculesOld2[id] = 1.0-(nTotalold[id]-nMoleculesOFAold[id]);
+      fractionOld2[id] = fractionOFAold[id];
+    }
+
+    if(scalingFlag == EXPONENT){
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        exponentScaling(nMoleculesOFA[id],epsilon2[id],rm2[id]);
+        exponentScaling(nMoleculesOFAold[id],epsilon2_old[id],rm2_old[id]);
+      }
+    }
+    else if(scalingFlag == POLYNOMIAL){
+      #pragma ivdep
+      for (int id = idx_begin; id < idx_end; ++id)
+      {
+        polynomialScaling(nMoleculesOFA[id],alpha2[id],epsilon2[id],rm2[id]);
+        polynomialScaling(nMoleculesOFAold[id],alpha2_old[id],epsilon2_old[id],rm2_old[id]);
+      }
+    }
+  }
+
+  // Check that no fractions are less than zero
+  #pragma omp simd reduction(+:errorFlag2)
+  for (int id = idx_begin; id < idx_end; ++id)
+  {
+    if(fraction1[id] < 0.0 || nMolecules1[id] < 0.0){
+      if(fraction1[id] < -MY_EPSILON || nMolecules1[id] < -MY_EPSILON){
+        errorFlag2 = 2;
+      }
+      nMolecules1[id] = 0.0;
+      fraction1[id] = 0.0;
+    }
+    if(fraction2[id] < 0.0 || nMolecules2[id] < 0.0){
+      if(fraction2[id] < -MY_EPSILON || nMolecules2[id] < -MY_EPSILON){
+        errorFlag2 = 2;
+      }
+      nMolecules2[id] = 0.0;
+      fraction2[id] = 0.0;
+    }
+    if(fractionOld1[id] < 0.0 || nMoleculesOld1[id] < 0.0){
+      if(fractionOld1[id] < -MY_EPSILON || nMoleculesOld1[id] < -MY_EPSILON){
+        errorFlag2 = 2;
+      }
+      nMoleculesOld1[id] = 0.0;
+      fractionOld1[id] = 0.0;
+    }
+    if(fractionOld2[id] < 0.0 || nMoleculesOld2[id] < 0.0){
+      if(fractionOld2[id] < -MY_EPSILON || nMoleculesOld2[id] < -MY_EPSILON){
+        errorFlag2 = 2;
+      }
+      nMoleculesOld2[id] = 0.0;
+      fractionOld2[id] = 0.0;
+    }
+
+    if(fractionalWeighting){
+      mixWtSite1old[id] = fractionOld1[id];
+      mixWtSite1[id] = fraction1[id];
+      mixWtSite2old[id] = fractionOld2[id];
+      mixWtSite2[id] = fraction2[id];
+    } else {
+      mixWtSite1old[id] = nMoleculesOld1[id];
+      mixWtSite1[id] = nMolecules1[id];
+      mixWtSite2old[id] = nMoleculesOld2[id];
+      mixWtSite2[id] = nMolecules2[id];
+    }
+  }
+
+  } // end parallel region
+
+  if (errorFlag1 > 0)
+    errorFlag = 1;
+
+  if (errorFlag2 > 0)
+    errorFlag = 2;
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::exponentScaling(double phi, double &epsilon, double &rm) const
+{
+  double powfuch;
+
+  if(exponentEpsilon < 0.0){
+    powfuch = pow(phi,-exponentEpsilon);
+    if(powfuch
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::polynomialScaling(double phi, double &alpha, double &epsilon, double &rm) const
+{
+    double phi2 = phi*phi;
+    double phi3 = phi2*phi;
+    double phi4 = phi2*phi2;
+    double phi5 = phi2*phi3;
+
+    alpha = (s_coeffAlpha[0]*phi5 + s_coeffAlpha[1]*phi4 + s_coeffAlpha[2]*phi3 + s_coeffAlpha[3]*phi2 + s_coeffAlpha[4]*phi + s_coeffAlpha[5]);
+    epsilon *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]);
+    rm *= (s_coeffRm[0]*phi5 + s_coeffRm[1]*phi4 + s_coeffRm[2]*phi3 + s_coeffRm[3]*phi2 + s_coeffRm[4]*phi + s_coeffRm[5]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+double PairExp6rxKokkos::func_rin(const double &alpha) const
+{
+  double function;
+
+  const double a = 3.7682065;
+  const double b = -1.4308614;
+
+  function = a+b*sqrt(alpha);
+  function = expValue(function);
+
+  return function;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+double PairExp6rxKokkos::expValue(double value) const
+{
+  double returnValue;
+  if(value < DBL_MIN_EXP) returnValue = 0.0;
+  else returnValue = exp(value);
+
+  return returnValue;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairExp6rxKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View::value> > v_eatom = k_eatom.view();
+  Kokkos::View::value> > v_vatom = k_vatom.view();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+int PairExp6rxKokkos::sbmask(const int& j) const {
+  return j >> SBBITS & 3;
+}
+
+namespace LAMMPS_NS {
+template class PairExp6rxKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairExp6rxKokkos;
+#endif
+}
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h
new file mode 100644
index 0000000000..5e44048ae2
--- /dev/null
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.h
@@ -0,0 +1,280 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(exp6/rx/kk,PairExp6rxKokkos)
+PairStyle(exp6/rx/kk/device,PairExp6rxKokkos)
+PairStyle(exp6/rx/kk/host,PairExp6rxKokkos)
+
+#else
+
+#ifndef LMP_PAIR_EXP6_RX_KOKKOS_H
+#define LMP_PAIR_EXP6_RX_KOKKOS_H
+
+#include "pair_exp6_rx.h"
+#include "kokkos_type.h"
+#include "pair_kokkos.h"
+
+namespace LAMMPS_NS {
+
+// Create a structure to hold the parameter data for all
+// local and neighbor particles. Pack inside this struct
+// to avoid any name clashes.
+
+template
+struct PairExp6ParamDataTypeKokkos
+{
+  typedef ArrayTypes AT;
+
+   int n;
+   typename AT::t_float_1d epsilon1, alpha1, rm1, mixWtSite1,
+          epsilon2, alpha2, rm2, mixWtSite2,
+          epsilonOld1, alphaOld1, rmOld1, mixWtSite1old,
+          epsilonOld2, alphaOld2, rmOld2, mixWtSite2old;
+
+   // Default constructor -- nullify everything.
+   PairExp6ParamDataTypeKokkos(void)
+      : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), mixWtSite1(NULL),
+              epsilon2(NULL), alpha2(NULL), rm2(NULL), mixWtSite2(NULL),
+              epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), mixWtSite1old(NULL),
+              epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), mixWtSite2old(NULL)
+   {}
+};
+
+template
+struct PairExp6ParamDataTypeKokkosVect
+{
+  typedef ArrayTypes AT;
+
+   typename AT::t_float_1d epsilon, rm3, alpha, xMolei, epsilon_old, rm3_old,
+                           alpha_old, xMolei_old, fractionOFA, fraction1,
+                           fraction2, nMoleculesOFA, nMolecules1, nMolecules2,
+                           nTotal, fractionOFAold, fractionOld1, fractionOld2,
+                           nMoleculesOFAold, nMoleculesOld1, nMoleculesOld2,
+                           nTotalold;
+
+   // Default constructor -- nullify everything.
+   PairExp6ParamDataTypeKokkosVect(void)
+      : epsilon(NULL), rm3(NULL), alpha(NULL), xMolei(NULL), epsilon_old(NULL), rm3_old(NULL),
+        alpha_old(NULL), xMolei_old(NULL), fractionOFA(NULL), fraction1(NULL),
+        fraction2(NULL), nMoleculesOFA(NULL), nMolecules1(NULL), nMolecules2(NULL),
+        nTotal(NULL), fractionOFAold(NULL), fractionOld1(NULL), fractionOld2(NULL),
+        nMoleculesOFAold(NULL), nMoleculesOld1(NULL), nMoleculesOld2(NULL),
+        nTotalold(NULL)
+   {}
+};
+
+struct TagPairExp6rxZeroMixingWeights{};
+struct TagPairExp6rxgetMixingWeights{};
+
+template
+struct TagPairExp6rxCompute{};
+
+template
+struct TagPairExp6rxComputeNoAtomics{};
+
+struct TagPairExp6rxCollapseDupViews{};
+struct TagPairExp6rxZeroDupViews{};
+
+template
+class PairExp6rxKokkos : public PairExp6rx {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typedef EV_FLOAT value_type;
+
+  PairExp6rxKokkos(class LAMMPS *);
+  virtual ~PairExp6rxKokkos();
+  void compute(int, int);
+  void coeff(int, char **);
+  void init_style();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxZeroMixingWeights, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxgetMixingWeights, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxCompute, const int&, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxCompute, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void vectorized_operator(const int&, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxComputeNoAtomics, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxCollapseDupViews, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairExp6rxZeroDupViews, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const;
+
+ protected:
+  int eflag,vflag;
+  int nlocal,newton_pair,neighflag;
+  double special_lj[4];
+  int num_threads,ntypes;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_efloat_1d uCG, uCGnew;
+  typename AT::t_float_2d dvector;
+
+  typedef Kokkos::View t_f_array_thread;
+  typedef Kokkos::View t_efloat_1d_thread;
+
+  t_f_array_thread t_f;
+  t_efloat_1d_thread t_uCG, t_uCGnew;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  DAT::tdual_int_scalar k_error_flag;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  PairExp6ParamDataTypeKokkos PairExp6ParamData;
+  PairExp6ParamDataTypeKokkosVect PairExp6ParamDataVect;
+
+  void allocate();
+  DAT::tdual_int_1d k_mol2param;               // mapping from molecule to parameters
+  typename AT::t_int_1d_randomread d_mol2param;
+
+  typedef Kokkos::DualView tdual_param_1d;
+  typedef typename tdual_param_1d::t_dev_const_randomread t_param_1d_randomread;
+
+  tdual_param_1d k_params;                // parameter set for an I-J-K interaction
+  t_param_1d_randomread d_params;                // parameter set for an I-J-K interaction
+
+  typename ArrayTypes::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes::t_ffloat_2d d_cutsq;
+
+  void read_file(char *);
+  void setup();
+
+  KOKKOS_INLINE_FUNCTION
+  void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const;
+
+  template 
+  void getMixingWeightsVect(const int, int, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void exponentScaling(double, double &, double &) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void polynomialScaling(double, double &, double &, double &) const;
+
+  double s_coeffAlpha[6],s_coeffEps[6],s_coeffRm[6];
+
+  KOKKOS_INLINE_FUNCTION
+  double func_rin(const double &) const;
+
+  KOKKOS_INLINE_FUNCTION
+  double expValue(const double) const;
+
+  friend void pair_virial_fdotr_compute(PairExp6rxKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E:  alpha_ij is 6.0 in pair exp6
+
+Self-explanatory
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: PairExp6rxKokkos requires a fix rx command
+
+The fix rx command must come before the pair style command in the input file
+
+E:  There are no rx species specified
+
+There must be at least one species specified through the fix rx command
+
+E:  Site1 name not recognized in pair coefficients
+
+The site1 keyword does not match the species keywords specified throug the fix rx command
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E:  Cannot open exp6/rx potential file %s
+
+Self-explanatory
+
+E:  Incorrect format in exp6/rx potential file
+
+Self-explanatory
+
+E:  Illegal exp6/rx parameters.  Rm and Epsilon must be greater than zero.  Alpha cannot be negative.
+
+Self-explanatory
+
+E:  Illegal exp6/rx parameters.  Interaction potential does not exist.
+
+Self-explanatory
+
+E:  Potential file has duplicate entry.
+
+Self-explanatory
+
+E:  The number of molecules in CG particle is less than 10*DBL_EPSILON.
+
+Self-explanatory.  Check the species concentrations have been properly set
+and check the reaction kinetic solver parameters in fix rx to more for
+sufficient accuracy.
+
+
+*/
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
new file mode 100644
index 0000000000..db757f6ce1
--- /dev/null
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -0,0 +1,160 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_hybrid_kokkos.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "pair.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "comm.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "respa.h"
+#include "atom_masks.h"
+#include "kokkos.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+
+ // prevent overlapping host/device computation, which isn't
+ //  yet supported by pair_hybrid_kokkos
+ execution_space = Device;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairHybridKokkos::~PairHybridKokkos()
+{
+
+}
+
+/* ----------------------------------------------------------------------
+  call each sub-style's compute() or compute_outer() function
+  accumulate sub-style global/peratom energy/virial in hybrid
+  for global vflag = 1:
+    each sub-style computes own virial[6]
+    sum sub-style virial[6] to hybrid's virial[6]
+  for global vflag = 2:
+    call sub-style with adjusted vflag to prevent it calling
+      virial_fdotr_compute()
+    hybrid calls virial_fdotr_compute() on final accumulated f
+------------------------------------------------------------------------- */
+
+void PairHybridKokkos::compute(int eflag, int vflag)
+{
+  int i,j,m,n;
+
+  // if no_virial_fdotr_compute is set and global component of
+  //   incoming vflag = 2, then
+  // reset vflag as if global component were 1
+  // necessary since one or more sub-styles cannot compute virial as F dot r
+
+  int neighflag = lmp->kokkos->neighflag;
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = eflag_global = vflag_global =
+         eflag_atom = vflag_atom = 0;
+
+  // check if global component of incoming vflag = 2
+  // if so, reset vflag passed to substyle as if it were 0
+  // necessary so substyle will not invoke virial_fdotr_compute()
+
+  int vflag_substyle;
+  if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4;
+  else vflag_substyle = vflag;
+
+  double *saved_special = save_special();
+
+  // check if we are running with r-RESPA using the hybrid keyword
+
+  Respa *respa = NULL;
+  respaflag = 0;
+  if (strstr(update->integrate_style,"respa")) {
+    respa = (Respa *) update->integrate;
+    if (respa->nhybrid_styles > 0) respaflag = 1;
+  }
+
+  for (m = 0; m < nstyles; m++) {
+
+    set_special(m);
+
+    if (!respaflag || (respaflag && respa->hybrid_compute[m])) {
+
+      // invoke compute() unless compute flag is turned off or
+      // outerflag is set and sub-style has a compute_outer() method
+
+      if (styles[m]->compute_flag == 0) continue;
+      atomKK->sync(styles[m]->execution_space,styles[m]->datamask_read);
+      if (outerflag && styles[m]->respa_enable)
+        styles[m]->compute_outer(eflag,vflag_substyle);
+      else styles[m]->compute(eflag,vflag_substyle);
+      atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify);
+    }
+
+    restore_special(saved_special);
+
+    // jump to next sub-style if r-RESPA does not want global accumulated data
+
+    if (respaflag && !respa->tally_global) continue;
+
+    if (eflag_global) {
+      eng_vdwl += styles[m]->eng_vdwl;
+      eng_coul += styles[m]->eng_coul;
+    }
+    if (vflag_global) {
+      for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
+    }
+    if (eflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      double *eatom_substyle = styles[m]->eatom;
+      for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+    }
+    if (vflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      double **vatom_substyle = styles[m]->vatom;
+      for (i = 0; i < n; i++)
+        for (j = 0; j < 6; j++)
+          vatom[i][j] += vatom_substyle[i][j];
+    }
+  }
+
+  delete [] saved_special;
+
+  // perform virial_fdotr on device
+
+  atomKK->sync(Device,X_MASK|F_MASK);
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+
+  if (vflag_fdotr)
+    pair_virial_fdotr_compute(this);
+}
diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h
new file mode 100644
index 0000000000..62d325925b
--- /dev/null
+++ b/src/KOKKOS/pair_hybrid_kokkos.h
@@ -0,0 +1,118 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(hybrid/kk,PairHybridKokkos)
+
+#else
+
+#ifndef LMP_PAIR_HYBRID_KOKKOS_H
+#define LMP_PAIR_HYBRID_KOKKOS_H
+
+#include 
+#include "pair_hybrid.h"
+#include "pair_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class PairHybridKokkos : public PairHybrid {
+  friend class FixGPU;
+  friend class FixIntel;
+  friend class FixOMP;
+  friend class Force;
+  friend class Respa;
+  friend class Info;
+ public:
+  typedef LMPDeviceType device_type;
+
+  PairHybridKokkos(class LAMMPS *);
+  virtual ~PairHybridKokkos();
+  void compute(int, int);
+
+ private:
+  DAT::t_x_array_randomread x;
+  DAT::t_f_array f;
+  friend void pair_virial_fdotr_compute(PairHybridKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Pair style hybrid cannot have hybrid as an argument
+
+Self-explanatory.
+
+E: Pair style hybrid cannot have none as an argument
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair coeff for hybrid has invalid style
+
+Style in pair coeff must have been listed in pair_style command.
+
+E: Pair hybrid sub-style is not used
+
+No pair_coeff command used a sub-style specified in the pair_style
+command.
+
+E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting
+
+Cannot override a setting of 0.0 or 1.0 or change a setting between
+0.0 and 1.0.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Invoked pair single on pair style none
+
+A command (e.g. a dump) attempted to invoke the single() function on a
+pair style none, which is illegal.  You are probably attempting to
+compute per-atom quantities with an undefined pair style.
+
+E: Pair hybrid sub-style does not support single call
+
+You are attempting to invoke a single() call on a pair style
+that doesn't support it.
+
+E: Pair hybrid single calls do not support per sub-style special bond values
+
+Self-explanatory.
+
+E: Unknown pair_modify hybrid sub-style
+
+The choice of sub-style is unknown.
+
+E: Coulomb cutoffs of pair hybrid sub-styles do not match
+
+If using a Kspace solver, all Coulomb cutoffs of long pair styles must
+be the same.
+
+*/
diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
new file mode 100644
index 0000000000..aa5d895155
--- /dev/null
+++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
@@ -0,0 +1,107 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_hybrid_overlay_kokkos.h"
+#include "atom.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridKokkos(lmp) {}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairHybridOverlayKokkos::coeff(int narg, char **arg)
+{
+  if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  // 3rd arg = pair sub-style name
+  // 4th arg = pair sub-style index if name used multiple times
+  // allow for "none" as valid sub-style name
+
+  int multflag;
+  int m;
+
+  for (m = 0; m < nstyles; m++) {
+    multflag = 0;
+    if (strcmp(arg[2],keywords[m]) == 0) {
+      if (multiple[m]) {
+        multflag = 1;
+        if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
+        if (!isdigit(arg[3][0]))
+          error->all(FLERR,"Incorrect args for pair coefficients");
+        int index = force->inumeric(FLERR,arg[3]);
+        if (index == multiple[m]) break;
+        else continue;
+      } else break;
+    }
+  }
+
+  int none = 0;
+  if (m == nstyles) {
+    if (strcmp(arg[2],"none") == 0) none = 1;
+    else error->all(FLERR,"Pair coeff for hybrid has invalid style");
+  }
+
+  // move 1st/2nd args to 2nd/3rd args
+  // if multflag: move 1st/2nd args to 3rd/4th args
+  // just copy ptrs, since arg[] points into original input line
+
+  arg[2+multflag] = arg[1];
+  arg[1+multflag] = arg[0];
+
+  // invoke sub-style coeff() starting with 1st remaining arg
+
+  if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]);
+
+  // set setflag and which type pairs map to which sub-style
+  // if sub-style is none: set hybrid subflag, wipe out map
+  // else: set hybrid setflag & map only if substyle setflag is set
+  //       if sub-style is new for type pair, add as multiple mapping
+  //       if sub-style exists for type pair, don't add, just update coeffs
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      if (none) {
+        setflag[i][j] = 1;
+        nmap[i][j] = 0;
+        count++;
+      } else if (styles[m]->setflag[i][j]) {
+        int k;
+        for (k = 0; k < nmap[i][j]; k++)
+          if (map[i][j][k] == m) break;
+        if (k == nmap[i][j]) map[i][j][nmap[i][j]++] = m;
+        setflag[i][j] = 1;
+        count++;
+      }
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h
new file mode 100644
index 0000000000..6bec57c453
--- /dev/null
+++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h
@@ -0,0 +1,49 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos)
+
+#else
+
+#ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H
+#define LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H
+
+#include "pair_hybrid_kokkos.h"
+
+namespace LAMMPS_NS {
+
+class PairHybridOverlayKokkos : public PairHybridKokkos {
+ public:
+  PairHybridOverlayKokkos(class LAMMPS *);
+  virtual ~PairHybridOverlayKokkos() {}
+  void coeff(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair coeff for hybrid has invalid style
+
+Style in pair coeff must have been listed in pair_style command.
+
+*/
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index b0614a934b..6257566ba7 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -20,6 +20,7 @@
 
 #include "Kokkos_Macros.hpp"
 #include "pair.h"
+#include "neighbor_kokkos.h"
 #include "neigh_list_kokkos.h"
 #include "Kokkos_Vectorization.hpp"
 
@@ -246,8 +247,8 @@ struct PairComputeFunctor  {
     if (EFLAG) {
       if (c.eflag_atom) {
         const E_FLOAT epairhalf = 0.5 * epair;
-        if (NEWTON_PAIR || i < c.nlocal) c.d_eatom[i] += epairhalf;
-        if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) c.d_eatom[j] += epairhalf;
+        if (NEWTON_PAIR || i < c.nlocal) eatom[i] += epairhalf;
+        if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) eatom[j] += epairhalf;
       }
     }
 
@@ -298,20 +299,20 @@ struct PairComputeFunctor  {
 
       if (c.vflag_atom) {
         if (NEWTON_PAIR || i < c.nlocal) {
-          c.d_vatom(i,0) += 0.5*v0;
-          c.d_vatom(i,1) += 0.5*v1;
-          c.d_vatom(i,2) += 0.5*v2;
-          c.d_vatom(i,3) += 0.5*v3;
-          c.d_vatom(i,4) += 0.5*v4;
-          c.d_vatom(i,5) += 0.5*v5;
+          vatom(i,0) += 0.5*v0;
+          vatom(i,1) += 0.5*v1;
+          vatom(i,2) += 0.5*v2;
+          vatom(i,3) += 0.5*v3;
+          vatom(i,4) += 0.5*v4;
+          vatom(i,5) += 0.5*v5;
         }
         if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) {
-          c.d_vatom(j,0) += 0.5*v0;
-          c.d_vatom(j,1) += 0.5*v1;
-          c.d_vatom(j,2) += 0.5*v2;
-          c.d_vatom(j,3) += 0.5*v3;
-          c.d_vatom(j,4) += 0.5*v4;
-          c.d_vatom(j,5) += 0.5*v5;
+          vatom(j,0) += 0.5*v0;
+          vatom(j,1) += 0.5*v1;
+          vatom(j,2) += 0.5*v2;
+          vatom(j,3) += 0.5*v3;
+          vatom(j,4) += 0.5*v4;
+          vatom(j,5) += 0.5*v5;
         }
       }
     }
@@ -513,6 +514,7 @@ EV_FLOAT pair_compute (PairStyle* fpair, NeighListKokkos
 struct PairVirialFDotRCompute {
+  typedef DeviceType device_type;
   typedef ArrayTypes AT;
   typedef EV_FLOAT value_type;
   typename AT::t_x_array_const_um x;
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index c00b1fbae4..7d395cb3b4 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -73,8 +73,8 @@ template
 PairLJCharmmCoulCharmmImplicitKokkos::~PairLJCharmmCoulCharmmImplicitKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_ljsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -118,13 +118,13 @@ void PairLJCharmmCoulCharmmImplicitKokkos::compute(int eflag_in, int
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -315,18 +315,18 @@ void PairLJCharmmCoulCharmmImplicitKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   //memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index c88c7db2e3..2663d71a1f 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -73,8 +73,8 @@ template
 PairLJCharmmCoulCharmmKokkos::~PairLJCharmmCoulCharmmKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_ljsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -118,13 +118,13 @@ void PairLJCharmmCoulCharmmKokkos::compute(int eflag_in, int vflag_i
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -316,18 +316,18 @@ void PairLJCharmmCoulCharmmKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   //memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairLJCharmmCoulCharmm::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index 8ebc5f87f3..81271c7d8a 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -73,8 +73,8 @@ template
 PairLJCharmmCoulLongKokkos::~PairLJCharmmCoulLongKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_ljsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -118,13 +118,13 @@ void PairLJCharmmCoulLongKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -336,18 +336,18 @@ void PairLJCharmmCoulLongKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   //memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairLJCharmmCoulLong::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index 936eae79d5..3f355b1b16 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -60,9 +60,9 @@ template
 PairLJClass2CoulCutKokkos::~PairLJClass2CoulCutKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_cutsq, cutsq);
-    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
-    memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
   }
 }
 
@@ -95,13 +95,13 @@ void PairLJClass2CoulCutKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -255,16 +255,16 @@ void PairLJClass2CoulCutKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
   memory->destroy(cut_coulsq);
-  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairLJClass2CoulCut::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 268213cdbc..47976ec610 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -69,8 +69,8 @@ template
 PairLJClass2CoulLongKokkos::~PairLJClass2CoulLongKokkos()
 {
   if (!copymode){
-    memory->destroy_kokkos(k_cutsq, cutsq);
-    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
   }
 }
 
@@ -103,13 +103,13 @@ void PairLJClass2CoulLongKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -307,16 +307,16 @@ void PairLJClass2CoulLongKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairLJClass2CoulLong::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index c899327d7c..5beb520c00 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -95,13 +95,13 @@ void PairLJClass2Kokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -200,10 +200,10 @@ void PairLJClass2Kokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairLJClass2::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index f4de48f176..86e37bea77 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -60,9 +60,9 @@ template
 PairLJCutCoulCutKokkos::~PairLJCutCoulCutKokkos()
 {
   if (allocated){
-    memory->destroy_kokkos(k_cutsq, cutsq);
-    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
-    memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
   }
 }
 
@@ -95,13 +95,13 @@ void PairLJCutCoulCutKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -247,16 +247,16 @@ void PairLJCutCoulCutKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
   memory->destroy(cut_coulsq);
-  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairLJCutCoulCut::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index ad51dd0a88..76e488c686 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -64,9 +64,9 @@ template
 PairLJCutCoulDebyeKokkos::~PairLJCutCoulDebyeKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_cutsq, cutsq);
-    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
-    memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
   }
 }
 
@@ -99,13 +99,13 @@ void PairLJCutCoulDebyeKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -261,16 +261,16 @@ void PairLJCutCoulDebyeKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
   memory->destroy(cut_coulsq);
-  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairLJCutCoulDebye::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index 89f263113e..0da5e7f5f5 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -72,9 +72,9 @@ template
 PairLJCutCoulDSFKokkos::~PairLJCutCoulDSFKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_cutsq, cutsq);
-    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
-    //memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    //memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
   }
 }
 
@@ -107,13 +107,13 @@ void PairLJCutCoulDSFKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -279,16 +279,16 @@ void PairLJCutCoulDSFKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
   //memory->destroy(cut_coulsq);
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairLJCutCoulDSF::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 4de51ca8d2..77a604534e 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -68,13 +68,13 @@ PairLJCutCoulLongKokkos::PairLJCutCoulLongKokkos(LAMMPS *lmp):PairLJ
 template
 PairLJCutCoulLongKokkos::~PairLJCutCoulLongKokkos()
 {
-  memory->destroy_kokkos(k_eatom,eatom);
-  memory->destroy_kokkos(k_vatom,vatom);
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
   eatom = NULL;
   vatom = NULL;
   if (allocated){
-    memory->destroy_kokkos(k_cutsq, cutsq);
-    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memoryKK->destroy_kokkos(k_cutsq, cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
   }
 }
 
@@ -108,13 +108,13 @@ void PairLJCutCoulLongKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -304,16 +304,16 @@ void PairLJCutCoulLongKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
   k_params = Kokkos::DualView("PairLJCutCoulLong::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index ea78b73711..2a228fb168 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -57,8 +57,8 @@ template
 PairLJCutKokkos::~PairLJCutKokkos()
 {
   if (allocated) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     memory->sfree(cutsq);
     eatom = NULL;
@@ -95,13 +95,13 @@ void PairLJCutKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -195,10 +195,10 @@ void PairLJCutKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairLJCut::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 6b62150632..aca7202b78 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -94,13 +94,13 @@ void PairLJExpandKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -202,10 +202,10 @@ void PairLJExpandKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairLJExpand::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index 0c492131dd..bf269288e0 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -64,8 +64,8 @@ template
 PairLJGromacsCoulGromacsKokkos::~PairLJGromacsCoulGromacsKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_ljsq = DAT::tdual_ffloat_2d();
     k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -109,13 +109,13 @@ void PairLJGromacsCoulGromacsKokkos::compute(int eflag_in, int vflag
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -299,18 +299,18 @@ void PairLJGromacsCoulGromacsKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   //memory->destroy(cut_ljsq);
-  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view();
 
-  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
   d_cut_coulsq = k_cut_coulsq.template view();
 
   k_params = Kokkos::DualView("PairLJGromacsCoulGromacs::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 template
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index 76d7abbe28..f24ff718c1 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -64,8 +64,8 @@ template
 PairLJGromacsKokkos::~PairLJGromacsKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     k_cut_inner_sq = DAT::tdual_ffloat_2d();
     memory->sfree(cutsq);
@@ -106,13 +106,13 @@ void PairLJGromacsKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -240,19 +240,19 @@ void PairLJGromacsKokkos::allocate()
   int n = atom->ntypes;
 
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
 
   memory->destroy(cut_inner);
-  memory->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
+  memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
   d_cut_inner = k_cut_inner.template view();
 
   memory->destroy(cut_inner_sq);
-  memory->create_kokkos(k_cut_inner_sq,cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
+  memoryKK->create_kokkos(k_cut_inner_sq,cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
   d_cut_inner_sq = k_cut_inner_sq.template view();
 
   k_params = Kokkos::DualView("PairLJGromacs::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index 41561c2988..aa579d5dc1 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -94,13 +94,13 @@ void PairLJSDKKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -231,10 +231,10 @@ void PairLJSDKKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairLJSDK::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index 3201fad215..5768d7e42c 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -61,8 +61,8 @@ template
 PairMorseKokkos::~PairMorseKokkos()
 {
   if (allocated) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     k_cutsq = DAT::tdual_ffloat_2d();
     memory->sfree(cutsq);
     eatom = NULL;
@@ -99,13 +99,13 @@ void PairMorseKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -209,10 +209,10 @@ void PairMorseKokkos::allocate()
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
-  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view();
   k_params = Kokkos::DualView("PairMorse::params",n+1,n+1);
-  params = k_params.d_view;
+  params = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
new file mode 100644
index 0000000000..0961cf44eb
--- /dev/null
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -0,0 +1,999 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------------------------
+   Contributing authors:
+   Stan Moore (Sandia)
+
+   Please cite the related publications:
+   J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor & J.K. Brennan
+   "A coarse-grain force field for RDX: Density dependent and energy conserving"
+   The Journal of Chemical Physics, 2016, 144, 104501.
+------------------------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "math_const.h"
+#include 
+#include 
+#include "pair_multi_lucy_rx_kokkos.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "citeme.h"
+#include "modify.h"
+#include "fix.h"
+#include "atom_masks.h"
+#include "neigh_request.h"
+#include "kokkos.h"
+
+using namespace LAMMPS_NS;
+
+enum{NONE,RLINEAR,RSQ};
+
+#define MAXLINE 1024
+
+#ifdef DBL_EPSILON
+  #define MY_EPSILON (10.0*DBL_EPSILON)
+#else
+  #define MY_EPSILON (10.0*2.220446049250313e-16)
+#endif
+
+#define oneFluidParameter (-1)
+#define isOneFluid(_site) ( (_site) == oneFluidParameter )
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMultiLucyRX(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  update_table = 1;
+  h_table = new TableHost();
+  d_table = new TableDevice();
+
+  k_error_flag = DAT::tdual_int_scalar("pair:error_flag");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+
+  memoryKK->destroy_kokkos(k_cutsq,cutsq);
+
+  delete h_table;
+  delete d_table;
+  tabindex = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::init_style()
+{
+  PairMultiLucyRX::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with multi/lucy/rx/kk");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in)
+{
+  copymode = 1;
+
+  if (update_table)
+    create_kokkos_tables();
+
+  if (tabstyle == LOOKUP)
+    compute_style(eflag_in,vflag_in);
+  else if(tabstyle == LINEAR)
+    compute_style(eflag_in,vflag_in);
+
+  copymode = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.template view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.template view();
+  }
+
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  type = atomKK->k_type.view();
+  rho = atomKK->k_rho.view();
+  uCG = atomKK->k_uCG.view();
+  uCGnew = atomKK->k_uCGnew.view();
+  dvector = atomKK->k_dvector.view();
+
+  atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK);
+  k_cutsq.template sync();
+
+  nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+  int newton_pair = force->newton_pair;
+
+  {
+    const int ntotal = nlocal + nghost;
+    if (ntotal > d_mixWtSite1.dimension_0()) {
+      d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal);
+      d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal);
+      d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal);
+      d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal);
+    }
+
+    Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this);
+  }
+
+  const int inum = list->inum;
+  NeighListKokkos* k_list = static_cast*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  computeLocalDensity();
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (neighflag == HALF) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  } else if (neighflag == HALFTHREAD) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  } else if (neighflag == FULL) {
+    if (newton_pair) {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    } else {
+      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+      else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    }
+  }
+
+  if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK);
+  else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK);
+
+  k_error_flag.template modify();
+  k_error_flag.template sync();
+  if (k_error_flag.h_view() == 1)
+    error->one(FLERR,"Density < table inner cutoff");
+  else if (k_error_flag.h_view() == 2)
+    error->one(FLERR,"Density > table outer cutoff");
+  else if (k_error_flag.h_view() == 3)
+    error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx");
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetMixingWeights, const int &i) const {
+  getMixingWeights(i, d_mixWtSite1old[i], d_mixWtSite2old[i], d_mixWtSite1[i], d_mixWtSite2[i]);
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_f = f;
+
+  int i,jj,jnum,itype,jtype,itable;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair;
+  double rsq;
+
+  double mixWtSite1old_i,mixWtSite1old_j;
+  double mixWtSite2old_i,mixWtSite2old_j;
+  double mixWtSite1_i;
+
+  double pi = MathConst::MY_PI;
+  double A_i, A_j;
+  double fraction_i,fraction_j;
+  int jtable;
+
+  int tlm1 = tablength - 1;
+
+  i = d_ilist[ii];
+  xtmp = x(i,0);
+  ytmp = x(i,1);
+  ztmp = x(i,2);
+  itype = type[i];
+  jnum = d_numneigh[i];
+
+  double fx_i = 0.0;
+  double fy_i = 0.0;
+  double fz_i = 0.0;
+
+  mixWtSite1old_i = d_mixWtSite1old[i];
+  mixWtSite2old_i = d_mixWtSite2old[i];
+  mixWtSite1_i = d_mixWtSite1[i];
+
+  for (jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+
+    delx = xtmp - x(j,0);
+    dely = ytmp - x(j,1);
+    delz = ztmp - x(j,2);
+    rsq = delx*delx + dely*dely + delz*delz;
+    jtype = type[j];
+
+    if (rsq < d_cutsq(itype,jtype)) { // optimize
+      fpair = 0.0;
+
+      mixWtSite1old_j = d_mixWtSite1old[j];
+      mixWtSite2old_j = d_mixWtSite2old[j];
+
+      //tb = &tables[tabindex[itype][jtype]];
+      const int tidx = d_table_const.tabindex(itype,jtype);
+
+      //if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){
+      if (rho[i]*rho[i] < d_table_const.innersq(tidx) || rho[j]*rho[j] < d_table_const.innersq(tidx)){
+        k_error_flag.template view()() = 1;
+      }
+
+      if (TABSTYLE == LOOKUP) {
+        //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta);
+        itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+        //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta);
+        jtable = static_cast (((rho[j]*rho[j]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+        if (itable >= tlm1 || jtable >= tlm1){
+          k_error_flag.template view()() = 2;
+        }
+        //A_i = tb->f[itable];
+        A_i = d_table_const.f(tidx,itable);
+        //A_j = tb->f[jtable];
+        A_j = d_table_const.f(tidx,jtable);
+
+        const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype));
+        fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor;
+        fpair /= sqrt(rsq);
+
+      } else if (TABSTYLE == LINEAR) {
+
+        //itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta);
+        itable = static_cast ((rho[i]*rho[i] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+        //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta);
+        jtable = static_cast ((rho[j]*rho[j] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+        if (itable >= tlm1 || jtable >= tlm1){
+          k_error_flag.template view()() = 2;
+        }
+        if(itable<0) itable=0;
+        if(itable>=tlm1) itable=tlm1;
+        if(jtable<0) jtable=0;
+        if(jtable>=tlm1)jtable=tlm1;
+
+        //fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta);
+        fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx));
+        //fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta);
+        fraction_j = (((rho[j]*rho[j]) - d_table_const.rsq(tidx,jtable)) * d_table_const.invdelta(tidx));
+        if(itable==0) fraction_i=0.0;
+        if(itable==tlm1) fraction_i=0.0;
+        if(jtable==0) fraction_j=0.0;
+        if(jtable==tlm1) fraction_j=0.0;
+
+        //A_i = tb->f[itable] + fraction_i*tb->df[itable];
+        A_i = d_table_const.f(tidx,itable) + fraction_i*d_table_const.df(tidx,itable);
+        //A_j = tb->f[jtable] + fraction_j*tb->df[jtable];
+        A_j = d_table_const.f(tidx,jtable) + fraction_j*d_table_const.df(tidx,jtable);
+
+        const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype));
+        fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor;
+        fpair /= sqrt(rsq);
+
+      } else k_error_flag.template view()() = 3;
+
+      if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpair;
+      else fpair = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*fpair;
+
+      fx_i += delx*fpair;
+      fy_i += dely*fpair;
+      fz_i += delz*fpair;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+      //if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz);
+      if (EVFLAG) this->template ev_tally(ev,i,j,0.0,fpair,delx,dely,delz);
+    }
+  }
+
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+
+  //tb = &tables[tabindex[itype][itype]];
+  const int tidx = d_table_const.tabindex(itype,itype);
+  //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta);
+  itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+  //if (TABSTYLE == LOOKUP) evdwl = tb->e[itable];
+  if (TABSTYLE == LOOKUP) {
+    evdwl = d_table_const.e(tidx,itable);
+  } else if (TABSTYLE == LINEAR) {
+    if (itable >= tlm1){
+      k_error_flag.template view()() = 2;
+    }
+    if(itable==0) fraction_i=0.0;
+    //else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta);
+    else fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx));
+    //evdwl = tb->e[itable] + fraction_i*tb->de[itable];
+    evdwl = d_table_const.e(tidx,itable) + fraction_i*d_table_const.de(tidx,itable);
+  } else k_error_flag.template view()() = 3;
+
+  evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0;
+  evdwlOld = mixWtSite1old_i*evdwl;
+  evdwl = mixWtSite1_i*evdwl;
+
+  uCG[i] += evdwlOld;
+  uCGnew[i] += evdwl;
+
+  evdwl = evdwlOld;
+
+  //if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0,0.0);
+  if (EVFLAG)
+    ev.evdwl += ((/*FIXME??? (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && */ NEWTON_PAIR)?1.0:0.5)*evdwl;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()(TagPairMultiLucyRXCompute(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::computeLocalDensity()
+{
+  x = atomKK->k_x.view();
+  type = atomKK->k_type.view();
+  rho = atomKK->k_rho.view();
+  h_rho = atomKK->k_rho.h_view;
+  nlocal = atom->nlocal;
+
+  atomKK->sync(execution_space,X_MASK | TYPE_MASK | DPDRHO_MASK);
+
+  const int inum = list->inum;
+  NeighListKokkos* k_list = static_cast*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  const double pi = MathConst::MY_PI;
+
+  const bool newton_pair = force->newton_pair;
+  const bool one_type = (atom->ntypes == 1);
+
+  // Special cut-off values for when there's only one type.
+  cutsq_type11 = cutsq[1][1];
+  rcut_type11 = sqrt(cutsq_type11);
+  factor_type11 = 84.0/(5.0*pi*rcut_type11*rcut_type11*rcut_type11);
+
+  // zero out density
+  int m = nlocal;
+  if (newton_pair) m += atom->nghost;
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,m),*this);
+
+  // rho = density at each atom
+  // loop over neighbors of my atoms
+
+  if (neighflag == HALF) {
+    if (newton_pair)
+      if (one_type)
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    else
+      if (one_type)
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+  } else if (neighflag == HALFTHREAD) {
+    if (newton_pair)
+      if (one_type)
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    else
+      if (one_type)
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+  } else if (neighflag == FULL) {
+    if (newton_pair)
+      if (one_type)
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+    else
+      if (one_type)
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+      else
+        Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+  }
+
+  atomKK->modified(execution_space,DPDRHO_MASK);
+
+  // communicate and sum densities (on the host)
+
+  if (newton_pair)
+    comm->reverse_comm_pair(this);
+
+  comm->forward_comm_pair(this);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXZero, const int &i) const {
+  rho[i] = 0.0;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const {
+
+
+  // The rho array is atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_rho = rho;
+
+  const int i = d_ilist[ii];
+
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+
+  double rho_i_contrib = 0.0;
+
+  const int itype = type[i];
+  const int jnum = d_numneigh[i];
+
+  const double pi = MathConst::MY_PI;
+
+  for (int jj = 0; jj < jnum; jj++){
+    const int j = (d_neighbors(i,jj) & NEIGHMASK);
+    const int jtype = type[j];
+
+    const double delx = xtmp - x(j,0);
+    const double dely = ytmp - x(j,1);
+    const double delz = ztmp - x(j,2);
+    const double rsq = delx*delx + dely*dely + delz*delz;
+
+    if (ONE_TYPE) {
+      if (rsq < cutsq_type11) {
+        const double rcut = rcut_type11;
+        const double r_over_rcut = sqrt(rsq) / rcut;
+        const double tmpFactor = 1.0 - r_over_rcut;
+        const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;
+        const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4;
+        rho_i_contrib += factor;
+        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+          a_rho[j] += factor;
+      }
+    } else if (rsq < d_cutsq(itype,jtype)) {
+      const double rcut = sqrt(d_cutsq(itype,jtype));
+      const double tmpFactor = 1.0-sqrt(rsq)/rcut;
+      const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;
+      const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4;
+      rho_i_contrib += factor;
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))
+        a_rho[j] += factor;
+    }
+  }
+
+  a_rho[i] += rho_i_contrib;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) const
+{
+  double fractionOFAold, fractionOFA;
+  double fractionOld1, fraction1;
+  double fractionOld2, fraction2;
+  double nMoleculesOFAold, nMoleculesOFA;
+  double nMoleculesOld1, nMolecules1;
+  double nMoleculesOld2, nMolecules2;
+  double nTotal, nTotalOld;
+
+
+  nTotal = 0.0;
+  nTotalOld = 0.0;
+  for (int ispecies = 0; ispecies < nspecies; ispecies++){
+    nTotal += dvector(ispecies,id);
+    nTotalOld += dvector(ispecies+nspecies,id);
+  }
+
+  if (isOneFluid(isite1) == false){
+    nMoleculesOld1 = dvector(isite1+nspecies,id);
+    nMolecules1 = dvector(isite1,id);
+    fractionOld1 = nMoleculesOld1/nTotalOld;
+    fraction1 = nMolecules1/nTotal;
+  }
+  if (isOneFluid(isite2) == false){
+    nMoleculesOld2 = dvector(isite2+nspecies,id);
+    nMolecules2 = dvector(isite2,id);
+    fractionOld2 = nMoleculesOld2/nTotalOld;
+    fraction2 = nMolecules2/nTotal;
+  }
+
+  if (isOneFluid(isite1) || isOneFluid(isite2)){
+    nMoleculesOFAold  = 0.0;
+    nMoleculesOFA  = 0.0;
+    fractionOFAold  = 0.0;
+    fractionOFA  = 0.0;
+
+    for (int ispecies = 0; ispecies < nspecies; ispecies++){
+      if (isite1 == ispecies || isite2 == ispecies) continue;
+      nMoleculesOFAold += dvector(ispecies+nspecies,id);
+      nMoleculesOFA += dvector(ispecies,id);
+      fractionOFAold += dvector(ispecies+nspecies,id) / nTotalOld;
+      fractionOFA += dvector(ispecies,id) / nTotal;
+    }
+    if (isOneFluid(isite1)){
+      nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold);
+      nMolecules1 = 1.0-(nTotal-nMoleculesOFA);
+      fractionOld1 = fractionOFAold;
+      fraction1 = fractionOFA;
+    }
+    if (isOneFluid(isite2)){
+      nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold);
+      nMolecules2 = 1.0-(nTotal-nMoleculesOFA);
+      fractionOld2 = fractionOFAold;
+      fraction2 = fractionOFA;
+    }
+  }
+
+  if(fractionalWeighting){
+    mixWtSite1old = fractionOld1;
+    mixWtSite1 = fraction1;
+    mixWtSite2old = fractionOld2;
+    mixWtSite2 = fraction2;
+  } else {
+    mixWtSite1old = nMoleculesOld1;
+    mixWtSite1 = nMolecules1;
+    mixWtSite2old = nMoleculesOld2;
+    mixWtSite2 = nMolecules2;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int PairMultiLucyRXKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
+                               int pbc_flag, int *pbc)
+{
+  atomKK->sync(execution_space,DPDRHO_MASK);
+
+  d_sendlist = k_sendlist.view();
+  iswap = iswap_in;
+  v_buf = buf.view();
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+  return n;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXPackForwardComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  v_buf[i] = rho[j];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view();
+  Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this);
+
+  atomKK->modified(execution_space,DPDRHO_MASK);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXUnpackForwardComm, const int &i) const {
+  rho[i + first] = v_buf[i];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+{
+  int i,j,m;
+
+  atomKK->sync(Host,DPDRHO_MASK);
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = h_rho[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) h_rho[i] = buf[m++];
+
+  atomKK->modified(Host,DPDRHO_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  atomKK->sync(Host,DPDRHO_MASK);
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) buf[m++] = h_rho[i];
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    h_rho[j] += buf[m++];
+  }
+
+  atomKK->modified(Host,DPDRHO_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairMultiLucyRXKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View::value> > v_eatom = k_eatom.view();
+  Kokkos::View::value> > v_vatom = k_vatom.view();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::create_kokkos_tables()
+{
+  const int tlm1 = tablength-1;
+
+  memoryKK->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
+  memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+
+  if(tabstyle == LOOKUP) {
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
+  }
+
+  if(tabstyle == LINEAR) {
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+    memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+    memoryKK->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
+  }
+
+  for(int i=0; i < ntables; i++) {
+    Table* tb = &tables[i];
+
+    h_table->innersq[i] = tb->innersq;
+    h_table->invdelta[i] = tb->invdelta;
+
+    for(int j = 0; jrsq.dimension_1(); j++)
+      h_table->rsq(i,j) = tb->rsq[j];
+    for(int j = 0; je.dimension_1(); j++)
+      h_table->e(i,j) = tb->e[j];
+    for(int j = 0; jde.dimension_1(); j++)
+      h_table->de(i,j) = tb->de[j];
+    for(int j = 0; jf.dimension_1(); j++)
+      h_table->f(i,j) = tb->f[j];
+    for(int j = 0; jdf.dimension_1(); j++)
+      h_table->df(i,j) = tb->df[j];
+  }
+
+
+  Kokkos::deep_copy(d_table->innersq,h_table->innersq);
+  Kokkos::deep_copy(d_table->invdelta,h_table->invdelta);
+  Kokkos::deep_copy(d_table->rsq,h_table->rsq);
+  Kokkos::deep_copy(d_table->e,h_table->e);
+  Kokkos::deep_copy(d_table->de,h_table->de);
+  Kokkos::deep_copy(d_table->f,h_table->f);
+  Kokkos::deep_copy(d_table->df,h_table->df);
+  Kokkos::deep_copy(d_table->tabindex,h_table->tabindex);
+
+  d_table_const.innersq = d_table->innersq;
+  d_table_const.invdelta = d_table->invdelta;
+  d_table_const.rsq = d_table->rsq;
+  d_table_const.e = d_table->e;
+  d_table_const.de = d_table->de;
+  d_table_const.f = d_table->f;
+  d_table_const.df = d_table->df;
+
+  update_table = 0;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::allocate()
+{
+  allocated = 1;
+  const int nt = atom->ntypes + 1;
+
+  memory->create(setflag,nt,nt,"pair:setflag");
+
+  memoryKK->create_kokkos(k_cutsq,cutsq,nt,nt,"pair:cutsq");
+  d_cutsq = k_cutsq.template view();
+  k_cutsq.template modify();
+
+  memoryKK->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
+  d_table_const.tabindex = d_table->tabindex;
+
+  memset(&setflag[0][0],0,nt*nt*sizeof(int));
+  memset(&cutsq[0][0],0,nt*nt*sizeof(double));
+  memset(&tabindex[0][0],0,nt*nt*sizeof(int));
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template
+void PairMultiLucyRXKokkos::settings(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Illegal pair_style command");
+
+  // new settings
+
+  if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP;
+  else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
+  else error->all(FLERR,"Unknown table style in pair_style command");
+
+  tablength = force->inumeric(FLERR,arg[1]);
+  if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
+
+  // optional keywords
+
+  int iarg = 2;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"fractional") == 0)   fractionalWeighting = true;
+    else if (strcmp(arg[iarg],"molecular") == 0)   fractionalWeighting = false;
+    else error->all(FLERR,"Illegal pair_style command");
+    iarg++;
+  }
+
+  // delete old tables, since cannot just change settings
+
+  for (int m = 0; m < ntables; m++) free_table(&tables[m]);
+  memory->sfree(tables);
+
+  if (allocated) {
+    memory->destroy(setflag);
+
+    d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d();
+    h_table->tabindex = typename ArrayTypes::t_int_2d();
+  }
+  allocated = 0;
+
+  ntables = 0;
+  tables = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class PairMultiLucyRXKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairMultiLucyRXKokkos;
+#endif
+}
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
new file mode 100644
index 0000000000..aee1763b06
--- /dev/null
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
@@ -0,0 +1,267 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(multi/lucy/rx/kk,PairMultiLucyRXKokkos)
+PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos)
+PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos)
+
+#else
+
+#ifndef LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H
+#define LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H
+
+
+#include "pair_multi_lucy_rx.h"
+#include "pair_kokkos.h"
+#include "kokkos_base.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagPairMultiLucyRXPackForwardComm{};
+struct TagPairMultiLucyRXUnpackForwardComm{};
+
+struct TagPairMultiLucyRXgetMixingWeights{};
+
+template
+struct TagPairMultiLucyRXCompute{};
+
+struct TagPairMultiLucyRXZero{};
+
+template
+struct TagPairMultiLucyRXComputeLocalDensity{};
+
+template
+class PairMultiLucyRXKokkos : public PairMultiLucyRX, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typedef EV_FLOAT value_type;
+
+  PairMultiLucyRXKokkos(class LAMMPS *);
+  virtual ~PairMultiLucyRXKokkos();
+
+  void compute(int, int);
+  void settings(int, char **);
+
+  template
+  void compute_style(int, int);
+
+  void init_style();
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                               int, int *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  void computeLocalDensity();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXPackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXUnpackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXgetMixingWeights, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXCompute, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXZero, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+ private:
+  int nlocal;
+  int neighflag;
+  int eflag,vflag;
+
+  double cutsq_type11;
+  double rcut_type11;
+  double factor_type11;
+
+  enum{LOOKUP,LINEAR,SPLINE,BITMAP};
+
+  //struct Table {
+  //  int ninput,rflag,fpflag,match;
+  //  double rlo,rhi,fplo,fphi,cut;
+  //  double *rfile,*efile,*ffile;
+  //  double *e2file,*f2file;
+  //  double innersq,delta,invdelta,deltasq6;
+  //  double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
+  //};
+
+  /*struct TableDeviceConst {
+    typename AT::t_int_2d_randomread tabindex;
+    typename AT::t_ffloat_1d_randomread innersq,invdelta;
+    typename AT::t_ffloat_2d_randomread rsq,e,de,f,df;
+  };*/
+ //Its faster not to use texture fetch if the number of tables is less than 32!
+  struct TableDeviceConst {
+    typename AT::t_int_2d tabindex;
+    typename AT::t_ffloat_1d innersq,invdelta;
+    typename AT::t_ffloat_2d_randomread rsq,e,de,f,df;
+  };
+
+  struct TableDevice {
+    typename AT::t_int_2d tabindex;
+    typename AT::t_ffloat_1d innersq,invdelta;
+    typename AT::t_ffloat_2d rsq,e,de,f,df;
+  };
+
+  struct TableHost {
+    HAT::t_int_2d tabindex;
+    HAT::t_ffloat_1d innersq,invdelta;
+    HAT::t_ffloat_2d rsq,e,de,f,df;
+  };
+
+  TableDeviceConst d_table_const;
+  TableDevice* d_table;
+  TableHost* h_table;
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  void allocate();
+  int update_table;
+  void create_kokkos_tables();
+
+  KOKKOS_INLINE_FUNCTION
+  void getMixingWeights(int, double &, double &, double &, double &) const;
+
+  typename AT::t_float_1d d_mixWtSite1old,d_mixWtSite2old,d_mixWtSite1,d_mixWtSite2;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_efloat_1d rho;
+  typename HAT::t_efloat_1d h_rho;
+  typename AT::t_efloat_1d uCG, uCGnew;
+  typename AT::t_float_2d dvector;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  DAT::tdual_int_scalar k_error_flag;
+
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
+
+  int iswap;
+  int first;
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_xfloat_1d_um v_buf;
+
+  friend void pair_virial_fdotr_compute(PairMultiLucyRXKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso)
+
+Self-explanatory
+
+E: Density < table inner cutoff
+
+The local density inner is smaller than the inner cutoff
+
+E: Density > table inner cutoff
+
+The local density inner is greater than the inner cutoff
+
+E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx
+
+Self-explanatory
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E:  Unknown table style in pair_style command
+
+Self-explanatory
+
+E: Illegal number of pair table entries
+
+There must be at least 2 table entries.
+
+E: Illegal pair_coeff command
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: PairMultiLucyRXKokkos requires a fix rx command
+
+The fix rx command must come before the pair style command in the input file
+
+E:  There are no rx species specified
+
+There must be at least one species specified through the fix rx command
+
+E: Invalid pair table length
+
+Length of read-in pair table is invalid
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open file %s
+
+The specified file cannot be opened.  Check that the path and name are
+correct.
+
+E: Did not find keyword in table file
+
+Keyword used in pair_coeff command was not found in table file.
+
+E: Invalid keyword in pair table parameters
+
+Keyword used in list of table parameters is not recognized.
+
+E: Pair table parameters did not set N
+
+List of pair table parameters must include N setting.
+
+*/
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 841b7fbea9..032e428162 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -32,12 +32,13 @@
 #include "respa.h"
 #include "math_const.h"
 #include "math_special.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "reaxc_defs.h"
 #include "reaxc_lookup.h"
 #include "reaxc_tool_box.h"
+#include "modify.h"
 
 
 #define TEAMSIZE 128
@@ -81,12 +82,12 @@ PairReaxCKokkos::~PairReaxCKokkos()
 {
   if (copymode) return;
 
-  memory->destroy_kokkos(k_eatom,eatom);
-  memory->destroy_kokkos(k_vatom,vatom);
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
 
-  memory->destroy_kokkos(k_tmpid,tmpid);
+  memoryKK->destroy_kokkos(k_tmpid,tmpid);
   tmpid = NULL;
-  memory->destroy_kokkos(k_tmpbo,tmpbo);
+  memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
   tmpbo = NULL;
 }
 
@@ -99,26 +100,26 @@ void PairReaxCKokkos::allocate()
 
   k_params_sing = Kokkos::DualView
     ("PairReaxC::params_sing",n+1);
-  paramssing = k_params_sing.d_view;
+  paramssing = k_params_sing.template view();
 
   k_params_twbp = Kokkos::DualView
     ("PairReaxC::params_twbp",n+1,n+1);
-  paramstwbp = k_params_twbp.d_view;
+  paramstwbp = k_params_twbp.template view();
 
   k_params_thbp = Kokkos::DualView
     ("PairReaxC::params_thbp",n+1,n+1,n+1);
-  paramsthbp = k_params_thbp.d_view;
+  paramsthbp = k_params_thbp.template view();
 
   k_params_fbp = Kokkos::DualView
     ("PairReaxC::params_fbp",n+1,n+1,n+1,n+1);
-  paramsfbp = k_params_fbp.d_view;
+  paramsfbp = k_params_fbp.template view();
 
   k_params_hbp = Kokkos::DualView
     ("PairReaxC::params_hbp",n+1,n+1,n+1);
-  paramshbp = k_params_hbp.d_view;
+  paramshbp = k_params_hbp.template view();
 
   k_tap = DAT::tdual_ffloat_1d("pair:tap",8);
-  d_tap = k_tap.d_view;
+  d_tap = k_tap.template view();
   h_tap = k_tap.h_view;
 
 }
@@ -131,6 +132,8 @@ template
 void PairReaxCKokkos::init_style()
 {
   PairReaxC::init_style();
+  if (fix_reax) modify->delete_fix("REAXC"); // not needed in the Kokkos version
+  fix_reax = NULL;
 
   // irequest = neigh request made by parent class
 
@@ -355,7 +358,7 @@ void PairReaxCKokkos::init_md()
   k_tap.h_view(3) = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
   k_tap.h_view(2) =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
   k_tap.h_view(1) = 140.0 * swa3 * swb3 / d7;
-  k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
+  k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
                      7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
 
   k_tap.template modify();
@@ -367,7 +370,7 @@ void PairReaxCKokkos::init_md()
 
     Init_Lookup_Tables();
     k_LR = tdual_LR_lookup_table_kk_2d("lookup:LR",ntypes+1,ntypes+1);
-    d_LR = k_LR.d_view;
+    d_LR = k_LR.template view();
 
     for (int i = 1; i <= ntypes; ++i) {
       for (int j = i; j <= ntypes; ++j) {
@@ -382,19 +385,19 @@ void PairReaxCKokkos::init_md()
         k_LR.h_view(i,j).m      = LR[i][j].m;
         k_LR.h_view(i,j).c      = LR[i][j].c;
 
-        tdual_LR_data_1d           k_y      = tdual_LR_data_1d("lookup:LR[i,j].y",n);
-        tdual_cubic_spline_coef_1d k_H      = tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n);
-        tdual_cubic_spline_coef_1d k_vdW    = tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n);
-        tdual_cubic_spline_coef_1d k_CEvd   = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n);
-        tdual_cubic_spline_coef_1d k_ele    = tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n);
-        tdual_cubic_spline_coef_1d k_CEclmb = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n);
+        typename LR_lookup_table_kk::tdual_LR_data_1d           k_y      = typename LR_lookup_table_kk::tdual_LR_data_1d("lookup:LR[i,j].y",n);
+        typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_H      = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n);
+        typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_vdW    = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n);
+        typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_CEvd   = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n);
+        typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_ele    = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n);
+        typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_CEclmb = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n);
     
-        k_LR.h_view(i,j).d_y      = k_y.d_view;
-        k_LR.h_view(i,j).d_H      = k_H.d_view;
-        k_LR.h_view(i,j).d_vdW    = k_vdW.d_view;
-        k_LR.h_view(i,j).d_CEvd   = k_CEvd.d_view;
-        k_LR.h_view(i,j).d_ele    = k_ele.d_view;
-        k_LR.h_view(i,j).d_CEclmb = k_CEclmb.d_view;
+        k_LR.h_view(i,j).d_y      = k_y.template view();
+        k_LR.h_view(i,j).d_H      = k_H.template view();
+        k_LR.h_view(i,j).d_vdW    = k_vdW.template view();
+        k_LR.h_view(i,j).d_CEvd   = k_CEvd.template view();
+        k_LR.h_view(i,j).d_ele    = k_ele.template view();
+        k_LR.h_view(i,j).d_CEclmb = k_CEclmb.template view();
     
         for (int k = 0; k < n; k++) {
           k_y.h_view(k)      = LR[i][j].y[k];
@@ -555,8 +558,8 @@ void PairReaxCKokkos::Deallocate_Lookup_Tables()
 
   ntypes = atom->ntypes;
 
-  for( i = 0; i < ntypes; ++i ) {
-    for( j = i; j < ntypes; ++j )
+  for( i = 0; i <= ntypes; ++i ) {
+    for( j = i; j <= ntypes; ++j )
       if( LR[i][j].n ) {
         sfree( LR[i][j].y, "LR[i,j].y" );
         sfree( LR[i][j].H, "LR[i,j].H" );
@@ -1213,7 +1216,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb t = d_LR(tmin,tmax);
 
 
     /* Cubic Spline Interpolation */
@@ -1337,10 +1340,10 @@ void PairReaxCKokkos::allocate_array()
 
   // FixReaxCSpecies
   if (fixspecies_flag) {
-    memory->destroy_kokkos(k_tmpid,tmpid);
-    memory->destroy_kokkos(k_tmpbo,tmpbo);
-    memory->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
-    memory->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
+    memoryKK->destroy_kokkos(k_tmpid,tmpid);
+    memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
+    memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
+    memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
   }
 
   // FixReaxCBonds
@@ -1446,6 +1449,8 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsFull, const int &
       }
     }
 
+    if (rsq > cut_bosq) continue;
+
     // bond_list
     const F_FLOAT rij = sqrt(rsq);
     const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@@ -1633,6 +1638,8 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsHalf,
       }
     }
 
+    if (rsq > cut_bosq) continue;
+
     // bond_list
     const F_FLOAT rij = sqrt(rsq);
     const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@@ -1854,6 +1861,8 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsHalf_LessAtomics<
       }
     }
 
+    if (rsq > cut_bosq) continue;
+
     // bond_list
     const F_FLOAT rij = sqrt(rsq);
     const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@@ -3903,14 +3912,14 @@ void PairReaxCKokkos::ev_setup(int eflag, int vflag)
 
   if (eflag_atom && atom->nmax > maxeatom) {
     maxeatom = atom->nmax;
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     v_eatom = k_eatom.view();
   }
   if (vflag_atom && atom->nmax > maxvatom) {
     maxvatom = atom->nmax;
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     v_vatom = k_vatom.view();
   }
 
diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h
index 59c4d196d5..95fd7ced38 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.h
+++ b/src/KOKKOS/pair_reaxc_kokkos.h
@@ -39,14 +39,15 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos)
 
 namespace LAMMPS_NS {
 
-typedef Kokkos::DualView tdual_LR_data_1d;
-typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d;
-
-typedef Kokkos::DualView tdual_cubic_spline_coef_1d;
-typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d;
-
+template
 struct LR_lookup_table_kk
 {
+  typedef Kokkos::DualView tdual_LR_data_1d;
+  typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d;
+
+  typedef Kokkos::DualView tdual_cubic_spline_coef_1d;
+  typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d;
+
   double xmin, xmax;
   int n;
   double dx, inv_dx;
@@ -397,7 +398,7 @@ class PairReaxCKokkos : public PairReaxC {
   HAT::t_virial_array h_vatom;
 
   DAT::tdual_float_1d k_tap;
-  DAT::t_float_1d d_tap;
+  typename AT::t_float_1d d_tap;
   HAT::t_float_1d h_tap;
 
   typename AT::t_float_1d d_bo_rij, d_hb_rsq, d_Deltap, d_Deltap_boc, d_total_bo;
@@ -438,7 +439,9 @@ class PairReaxCKokkos : public PairReaxC {
 
   int bocnt,hbcnt;
 
-  typedef Kokkos::DualView tdual_LR_lookup_table_kk_2d;
+  typedef LR_lookup_table_kk LR_lookup_table_kk_DT;
+
+  typedef Kokkos::DualView tdual_LR_lookup_table_kk_2d;
   typedef typename tdual_LR_lookup_table_kk_2d::t_dev t_LR_lookup_table_kk_2d;
 
   tdual_LR_lookup_table_kk_2d k_LR;
diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp
new file mode 100644
index 0000000000..32510721d3
--- /dev/null
+++ b/src/KOKKOS/pair_snap_kokkos.cpp
@@ -0,0 +1,23 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_snap_kokkos.h"
+#include "pair_snap_kokkos_impl.h"
+
+namespace LAMMPS_NS {
+template class PairSNAPKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairSNAPKokkos;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
new file mode 100644
index 0000000000..7bfac00391
--- /dev/null
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -0,0 +1,139 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(snap/kk,PairSNAPKokkos)
+PairStyle(snap/kk/device,PairSNAPKokkos)
+PairStyle(snap/kk/host,PairSNAPKokkos)
+
+#else
+
+#ifndef LMP_PAIR_SNAP_KOKKOS_H
+#define LMP_PAIR_SNAP_KOKKOS_H
+
+#include "pair_snap.h"
+#include "kokkos_type.h"
+#include "neigh_list_kokkos.h"
+#include "sna_kokkos.h"
+#include "pair_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template
+struct TagPairSNAP{};
+
+template
+class PairSNAPKokkos : public PairSNAP {
+public:
+  enum {EnabledNeighFlags=FULL|HALF|HALFTHREAD};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+  typedef EV_FLOAT value_type;
+
+  PairSNAPKokkos(class LAMMPS *);
+  ~PairSNAPKokkos();
+  
+  void coeff(int, char**);
+  void init_style();
+  double init_one(int, int);
+  void compute(int, int);
+  double memory_usage();
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAP,const typename Kokkos::TeamPolicy >::member_type& team) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAP,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT&) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  void v_tally_xyz(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz,
+      const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+protected:
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  typedef Kokkos::View t_bvec;
+  t_bvec bvec;
+  typedef Kokkos::View t_dbvec;
+  t_dbvec dbvec;
+  SNAKokkos snaKK;
+
+  // How much parallelism to use within an interaction
+  int vector_length;
+
+  int eflag,vflag;
+
+  void allocate();
+  //void read_files(char *, char *);
+  /*template
+inline int equal(double* x,double* y);
+  template
+inline double dist2(double* x,double* y);
+  double extra_cutoff();
+  void load_balance();
+  void set_sna_to_shared(int snaid,int i);
+  void build_per_atom_arrays();*/
+
+  int neighflag;
+
+  Kokkos::View ilistmast;
+  Kokkos::View ghostilist;
+  Kokkos::View ghostnumneigh;
+  Kokkos::View ghostneighs;
+  Kokkos::View ghostfirstneigh;
+
+  Kokkos::View i_pairs;
+  Kokkos::View i_rij;
+  Kokkos::View i_inside;
+  Kokkos::View i_wj;
+  Kokkos::Viewi_rcutij;
+  Kokkos::View i_ninside;
+  Kokkos::View i_uarraytot_r, i_uarraytot_i;
+  Kokkos::View i_zarray_r, i_zarray_i;
+
+  Kokkos::View d_radelem;              // element radii
+  Kokkos::View d_wjelem;               // elements weights
+  Kokkos::View d_coeffelem;           // element bispectrum coefficients
+  Kokkos::View d_map;                     // mapping from atom types to elements
+
+  typedef Kokkos::DualView tdual_fparams;
+  tdual_fparams k_cutsq;
+  typedef Kokkos::View > t_fparams_rnd;
+  t_fparams_rnd rnd_cutsq;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+
+  friend void pair_virial_fdotr_compute(PairSNAPKokkos*);
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
new file mode 100644
index 0000000000..6165c3e9f7
--- /dev/null
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -0,0 +1,646 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Christian Trott (SNL), Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_snap_kokkos.h"
+#include "atom_kokkos.h"
+#include "error.h"
+#include "force.h"
+#include "atom_masks.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "kokkos.h"
+#include "sna.h"
+
+#define MAXLINE 1024
+#define MAXWORD 3
+
+using namespace LAMMPS_NS;
+
+// Outstanding issues with quadratic term
+// 1. there seems to a problem with compute_optimized energy calc
+// it does not match compute_regular, even when quadratic coeffs = 0
+
+//static double t1 = 0.0;
+//static double t2 = 0.0;
+//static double t3 = 0.0;
+//static double t4 = 0.0;
+//static double t5 = 0.0;
+//static double t6 = 0.0;
+//static double t7 = 0.0;
+/* ---------------------------------------------------------------------- */
+
+template
+PairSNAPKokkos::PairSNAPKokkos(LAMMPS *lmp) : PairSNAP(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  vector_length = 8;
+  k_cutsq = tdual_fparams("PairSNAPKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
+  auto d_cutsq = k_cutsq.template view();
+  rnd_cutsq = d_cutsq;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairSNAPKokkos::~PairSNAPKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+}
+
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template
+void PairSNAPKokkos::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style SNAP requires newton pair on");
+
+  if (diagonalstyle != 3)
+    error->all(FLERR,"Must use diagonal style = 3 with pair snap/kk");
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->request(this,instance_me);
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == HALF || neighflag == HALFTHREAD) { // still need atomics, even though using a full neigh list
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Must use half neighbor list style with pair snap/kk");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+struct FindMaxNumNeighs {
+  typedef DeviceType device_type;
+  NeighListKokkos k_list;
+
+  FindMaxNumNeighs(NeighListKokkos* nl): k_list(*nl) {}  
+  ~FindMaxNumNeighs() {k_list.copymode = 1;}  
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& ii, int& max_neighs) const {
+    const int i = k_list.d_ilist[ii];
+    const int num_neighs = k_list.d_numneigh[i];
+    if (max_neighs
+void PairSNAPKokkos::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+  
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+  
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+  
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.view();
+  }
+
+  copymode = 1;
+  int newton_pair = force->newton_pair;
+  if (newton_pair == false)
+    error->all(FLERR,"PairSNAPKokkos requires 'newton on'");
+
+  atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK);
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  type = atomKK->k_type.view();
+  k_cutsq.template sync();
+
+  NeighListKokkos* k_list = static_cast*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+  int inum = list->inum;
+
+  /*
+  for (int i = 0; i < nlocal; i++) {
+    typename t_neigh_list::t_neighs neighs_i = neigh_list.get_neighs(i);
+    const int num_neighs = neighs_i.get_num_neighs();
+    if (max_neighs(k_list), Kokkos::Experimental::Max(max_neighs));
+
+  snaKK.nmax = max_neighs;
+
+  T_INT team_scratch_size = snaKK.size_team_scratch_arrays();
+  T_INT thread_scratch_size = snaKK.size_thread_scratch_arrays();
+
+  //printf("Sizes: %i %i\n",team_scratch_size/1024,thread_scratch_size/1024);
+  int team_size_max = Kokkos::TeamPolicy::team_size_max(*this);
+  int vector_length = 8;
+#ifdef KOKKOS_ENABLE_CUDA
+  int team_size = 32;//max_neighs;
+  if (team_size*vector_length > team_size_max)
+    team_size = team_size_max/vector_length;
+#else
+  int team_size = 1;
+#endif
+
+  EV_FLOAT ev;
+
+  if (eflag) {
+    if (neighflag == HALF) {
+      typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length);
+      Kokkos::parallel_reduce(policy
+          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
+          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
+        ,*this,ev);
+    } else if (neighflag == HALFTHREAD) {
+      typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length);
+      Kokkos::parallel_reduce(policy
+          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
+          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
+        ,*this,ev);
+    }
+  } else {
+    if (neighflag == HALF) {
+      typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length);
+      Kokkos::parallel_for(policy
+          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
+          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
+        ,*this);
+    } else if (neighflag == HALFTHREAD) {
+      typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length);
+      Kokkos::parallel_for(policy
+          .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
+          .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
+        ,*this);
+    }
+  }
+
+//static int step =0;
+//step++;
+//if (step%10==0)
+//        printf(" %e %e %e %e %e (%e %e): %e\n",t1,t2,t3,t4,t5,t6,t7,t1+t2+t3+t4+t5);
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+  
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+
+  atomKK->modified(execution_space,F_MASK);
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairSNAPKokkos::allocate()
+{
+  PairSNAP::allocate();
+
+  int n = atom->ntypes;
+  d_map = Kokkos::View("PairSNAPKokkos::map",n+1);
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template
+double PairSNAPKokkos::init_one(int i, int j)
+{
+  double cutone = PairSNAP::init_one(i,j);
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cutsq.template modify();
+  
+  return cutone;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template
+void PairSNAPKokkos::coeff(int narg, char **arg)
+{
+  PairSNAP::coeff(narg,arg);
+
+  // Set up element lists
+
+  d_radelem = Kokkos::View("pair:radelem",nelements);
+  d_wjelem = Kokkos::View("pair:wjelem",nelements);
+  d_coeffelem = Kokkos::View("pair:coeffelem",nelements,ncoeffall);
+
+  auto h_radelem = Kokkos::create_mirror_view(d_radelem);
+  auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
+  auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+
+  for (int ielem = 0; ielem < nelements; ielem++) {
+    h_radelem(ielem) = radelem[ielem];
+    h_wjelem(ielem) = wjelem[ielem];
+    for (int jcoeff = 0; jcoeff < ncoeffall; jcoeff++) {
+      h_coeffelem(ielem,jcoeff) = coeffelem[ielem][jcoeff];
+    }
+  }
+
+  for (int i = 1; i <= atom->ntypes; i++) {
+    h_map(i) = map[i];
+  }
+
+  Kokkos::deep_copy(d_radelem,h_radelem);
+  Kokkos::deep_copy(d_wjelem,h_wjelem);
+  Kokkos::deep_copy(d_coeffelem,h_coeffelem);
+  Kokkos::deep_copy(d_map,h_map);
+
+  // deallocate non-kokkos sna
+
+  if (sna) {
+    for (int tid = 0; tid(rfac0,twojmax,
+                  diagonalstyle,use_shared_arrays,
+                  rmin0,switchflag,bzeroflag);
+    //if (!use_shared_arrays)
+  snaKK.grow_rij(nmax);
+  snaKK.init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos::operator() (TagPairSNAP,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT& ev) const {
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View::value> > a_f = f;
+
+  const int ii = team.league_rank();
+  const int i = d_ilist[ii];
+  SNAKokkos my_sna(snaKK,team);
+  const double x_i = x(i,0);
+  const double y_i = x(i,1);
+  const double z_i = x(i,2);
+  const int type_i = type[i];
+  const int elem_i = d_map[type_i];
+  const double radi = d_radelem[elem_i];
+
+  const int num_neighs = d_numneigh[i];
+
+  // rij[][3] = displacements between atom I and those neighbors
+  // inside = indices of neighbors of I within cutoff
+  // wj = weights for neighbors of I within cutoff
+  // rcutij = cutoffs for neighbors of I within cutoff
+  // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+  //Kokkos::Timer timer;
+  int ninside = 0;
+  Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,num_neighs),
+      [&] (const int jj, int& count) {
+    Kokkos::single(Kokkos::PerThread(team), [&] (){
+      T_INT j = d_neighbors(i,jj);
+      const F_FLOAT dx = x(j,0) - x_i;
+      const F_FLOAT dy = x(j,1) - y_i;
+      const F_FLOAT dz = x(j,2) - z_i;
+
+      const int type_j = type(j);
+      const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+      const int elem_j = d_map[type_j];
+
+      if ( rsq < rnd_cutsq(type_i,type_j) )
+       count++;
+    });
+  },ninside);
+
+  //t1 += timer.seconds(); timer.reset();
+
+  if (team.team_rank() == 0)
+  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs),
+      [&] (const int jj, int& offset, bool final){
+  //for (int jj = 0; jj < num_neighs; jj++) {
+    T_INT j = d_neighbors(i,jj);
+    const F_FLOAT dx = x(j,0) - x_i;
+    const F_FLOAT dy = x(j,1) - y_i;
+    const F_FLOAT dz = x(j,2) - z_i;
+
+    const int type_j = type(j);
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+    const int elem_j = d_map[type_j];
+
+    if ( rsq < rnd_cutsq(type_i,type_j) ) {
+      if (final) {
+        my_sna.rij(offset,0) = dx;
+        my_sna.rij(offset,1) = dy;
+        my_sna.rij(offset,2) = dz;
+        my_sna.inside[offset] = j;
+        my_sna.wj[offset] = d_wjelem[elem_j];
+        my_sna.rcutij[offset] = (radi + d_radelem[elem_j])*rcutfac;
+      }
+      offset++;
+    }
+  });
+
+  //t2 += timer.seconds(); timer.reset();
+
+  team.team_barrier();
+  // compute Ui, Zi, and Bi for atom I
+  my_sna.compute_ui(team,ninside);
+  //t3 += timer.seconds(); timer.reset();
+  team.team_barrier();
+  my_sna.compute_zi(team);
+  //t4 += timer.seconds(); timer.reset();
+  team.team_barrier();
+
+  // for neighbors of I within cutoff:
+  // compute dUi/drj and dBi/drj
+  // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
+
+  Kokkos::View>
+    d_coeffi(d_coeffelem,elem_i,Kokkos::ALL);
+
+  Kokkos::parallel_for (Kokkos::TeamThreadRange(team,ninside),
+      [&] (const int jj) {
+  //for (int jj = 0; jj < ninside; jj++) {
+    int j = my_sna.inside[jj];
+
+    //Kokkos::Timer timer2;
+    my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
+                           my_sna.wj[jj],my_sna.rcutij[jj]);
+    //t6 += timer2.seconds(); timer2.reset();
+    my_sna.compute_dbidrj(team);
+    //t7 += timer2.seconds(); timer2.reset();
+    my_sna.copy_dbi2dbvec(team);
+    if (quadraticflag) {
+      my_sna.compute_bi(team);
+      my_sna.copy_bi2bvec(team);
+    }
+
+    Kokkos::single(Kokkos::PerThread(team), [&] (){
+    F_FLOAT fij[3];
+
+    fij[0] = 0.0;
+    fij[1] = 0.0;
+    fij[2] = 0.0;
+
+    // linear contributions
+
+    for (int k = 1; k <= ncoeff; k++) {
+      double bgb = d_coeffi[k];
+      fij[0] += bgb*my_sna.dbvec(k-1,0);
+      fij[1] += bgb*my_sna.dbvec(k-1,1);
+      fij[2] += bgb*my_sna.dbvec(k-1,2);
+    }
+
+    if (quadraticflag) {
+    
+      int k = ncoeff+1;
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+        double bveci = my_sna.bvec[icoeff];
+        double fack = d_coeffi[k]*bveci;
+        double dbvecix = my_sna.dbvec(icoeff,0);
+        double dbveciy = my_sna.dbvec(icoeff,1);
+        double dbveciz = my_sna.dbvec(icoeff,2);
+        fij[0] += fack*dbvecix;
+        fij[1] += fack*dbveciy;
+        fij[2] += fack*dbveciz;
+        k++;
+        for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+          double facki = d_coeffi[k]*bveci;
+          double fackj = d_coeffi[k]*my_sna.bvec[jcoeff];
+          fij[0] += facki*my_sna.dbvec(jcoeff,0)+fackj*dbvecix;
+          fij[1] += facki*my_sna.dbvec(jcoeff,1)+fackj*dbveciy;
+          fij[2] += facki*my_sna.dbvec(jcoeff,2)+fackj*dbveciz;
+          k++;
+        }
+      }
+    }
+
+    // Hard-coded ZBL potential
+    //const double dx = my_sna.rij(jj,0);
+    //const double dy = my_sna.rij(jj,1);
+    //const double dz = my_sna.rij(jj,2);
+    //const double fdivr = -1.5e6/pow(dx*dx + dy*dy + dz*dz,7.0);
+    //fij[0] += dx*fdivr;
+    //fij[1] += dy*fdivr;
+    //fij[2] += dz*fdivr;
+
+    //OK
+    //printf("%lf %lf %lf %lf %lf %lf %lf %lf %lf SNAP-COMPARE: FIJ\n"
+    //    ,x(i,0),x(i,1),x(i,2),x(j,0),x(j,1),x(j,2),fij[0],fij[1],fij[2] );
+    a_f(i,0) += fij[0];
+    a_f(i,1) += fij[1];
+    a_f(i,2) += fij[2];
+    a_f(j,0) -= fij[0];
+    a_f(j,1) -= fij[1];
+    a_f(j,2) -= fij[2];
+
+    // tally per-atom virial contribution
+
+    if (EVFLAG) {
+      if (vflag) {
+        v_tally_xyz(ev,i,j,
+          fij[0],fij[1],fij[2],
+          -my_sna.rij(jj,0),-my_sna.rij(jj,1),
+          -my_sna.rij(jj,2));
+      }
+    }
+
+    });
+  });
+  //t5 += timer.seconds(); timer.reset();
+
+  // tally energy contribution
+
+  if (EVFLAG) {
+    if (eflag) {
+
+      if (!quadraticflag) {
+        my_sna.compute_bi(team);
+        my_sna.copy_bi2bvec(team);
+      }
+      
+      // E = beta.B + 0.5*B^t.alpha.B
+      // coeff[k] = beta[k-1] or
+      // coeff[k] = alpha_ii or
+      // coeff[k] = alpha_ij = alpha_ji, j != i
+
+      if (team.team_rank() == 0)
+      Kokkos::single(Kokkos::PerThread(team), [&] () {
+
+      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
+    
+      double evdwl = d_coeffi[0];
+
+      // linear contributions
+        for (int k = 1; k <= ncoeff; k++)
+          evdwl += d_coeffi[k]*my_sna.bvec[k-1];
+
+        // quadratic contributions
+        
+        if (quadraticflag) {
+          int k = ncoeff+1;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bveci = my_sna.bvec[icoeff];
+            evdwl += 0.5*d_coeffi[k++]*bveci*bveci;
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+              evdwl += d_coeffi[k++]*bveci*my_sna.bvec[jcoeff];
+            }
+          }
+        }
+//        ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
+        if (eflag_either) {
+          if (eflag_global) ev.evdwl += evdwl;
+          if (eflag_atom) d_eatom[i] += evdwl;
+        }
+      });
+    }
+  }
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos::operator() (TagPairSNAP,const typename Kokkos::TeamPolicy >::member_type& team) const {
+  EV_FLOAT ev;
+  this->template operator()(TagPairSNAP(), team, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos::v_tally_xyz(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz,
+      const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  // The vatom array is atomic for Half/Thread neighbor style
+  Kokkos::View::value> > v_vatom = k_vatom.view();
+
+  const E_FLOAT v0 = delx*fx;
+  const E_FLOAT v1 = dely*fy;
+  const E_FLOAT v2 = delz*fz;
+  const E_FLOAT v3 = delx*fy;
+  const E_FLOAT v4 = delx*fz;
+  const E_FLOAT v5 = dely*fz;
+
+  if (vflag_global) {
+    ev.v[0] += v0;
+    ev.v[1] += v1;
+    ev.v[2] += v2;
+    ev.v[3] += v3;
+    ev.v[4] += v4;
+    ev.v[5] += v5;
+  }
+
+  if (vflag_atom) {
+    v_vatom(i,0) += 0.5*v0;
+    v_vatom(i,1) += 0.5*v1;
+    v_vatom(i,2) += 0.5*v2;
+    v_vatom(i,3) += 0.5*v3;
+    v_vatom(i,4) += 0.5*v4;
+    v_vatom(i,5) += 0.5*v5;
+    v_vatom(j,0) += 0.5*v0;
+    v_vatom(j,1) += 0.5*v1;
+    v_vatom(j,2) += 0.5*v2;
+    v_vatom(j,3) += 0.5*v3;
+    v_vatom(j,4) += 0.5*v4;
+    v_vatom(j,5) += 0.5*v5;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+template
+double PairSNAPKokkos::memory_usage()
+{
+  double bytes = Pair::memory_usage();
+  int n = atom->ntypes+1;
+  bytes += n*n*sizeof(int);
+  bytes += n*n*sizeof(double);
+  bytes += 3*nmax*sizeof(double);
+  bytes += nmax*sizeof(int);
+  bytes += (2*ncoeffall)*sizeof(double);
+  bytes += (ncoeff*3)*sizeof(double);
+  bytes += snaKK.memory_usage();
+  return bytes;
+}
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index e5c947cc8e..63b4c19ae1 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -27,10 +27,10 @@
 #include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "math_const.h"
@@ -63,8 +63,8 @@ template
 PairSWKokkos::~PairSWKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     eatom = NULL;
     vatom = NULL;
   }
@@ -86,13 +86,13 @@ void PairSWKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -572,7 +572,7 @@ void PairSWKokkos::coeff(int narg, char **arg)
   k_map.template modify();
   k_map.template sync();
 
-  d_map = k_map.d_view;
+  d_map = k_map.template view();
 }
 
 /* ----------------------------------------------------------------------
@@ -637,8 +637,8 @@ void PairSWKokkos::setup_params()
   k_params.template modify();
   k_params.template sync();
 
-  d_elem2param = k_elem2param.d_view;
-  d_params = k_params.d_view;
+  d_elem2param = k_elem2param.template view();
+  d_params = k_params.template view();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h
index b94e39335f..3152fb6e94 100644
--- a/src/KOKKOS/pair_sw_kokkos.h
+++ b/src/KOKKOS/pair_sw_kokkos.h
@@ -103,7 +103,7 @@ class PairSWKokkos : public PairSW {
   typedef typename tdual_int_3d::t_host t_host_int_3d;
 
   t_int_3d_randomread d_elem2param;
-  DAT::t_int_1d_randomread d_map;
+  typename AT::t_int_1d_randomread d_map;
 
   typedef Kokkos::DualView tdual_param_1d;
   typedef typename tdual_param_1d::t_dev t_param_1d;
@@ -125,12 +125,12 @@ class PairSWKokkos : public PairSW {
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
-  typename ArrayTypes::t_efloat_1d d_eatom;
-  typename ArrayTypes::t_virial_array d_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
 
-  DAT::t_int_1d_randomread d_type2frho;
-  DAT::t_int_2d_randomread d_type2rhor;
-  DAT::t_int_2d_randomread d_type2z2r;
+  typename AT::t_int_1d_randomread d_type2frho;
+  typename AT::t_int_2d_randomread d_type2rhor;
+  typename AT::t_int_2d_randomread d_type2z2r;
 
   typename AT::t_neighbors_2d d_neighbors;
   typename AT::t_int_1d_randomread d_ilist;
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index 7f763baae6..957214915b 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -27,7 +27,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -92,13 +92,13 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -141,8 +141,8 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in)
     } else if (neighflag == N2) {
       PairComputeFunctor,N2,false,S_TableCompute >
         f(this,(NeighListKokkos*) list);
-      if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev);
-      else Kokkos::parallel_for(nlocal,f);
+      if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev);
+      else Kokkos::parallel_for(list->inum,f);
     }
   } else {
     if (neighflag == FULL) {
@@ -163,8 +163,8 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in)
     } else if (neighflag == N2) {
       PairComputeFunctor,N2,true,S_TableCompute >
         f(this,(NeighListKokkos*) list);
-      if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev);
-      else Kokkos::parallel_for(nlocal,f);
+      if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev);
+      else Kokkos::parallel_for(list->inum,f);
     }
   }
 
@@ -265,41 +265,41 @@ void PairTableKokkos::create_kokkos_tables()
 {
   const int tlm1 = tablength-1;
 
-  memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
-  memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
-  memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
-  memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
-  memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
+  memoryKK->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
+  memoryKK->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
+  memoryKK->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
+  memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+  memoryKK->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
 
   if(tabstyle == LOOKUP) {
-    memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
-    memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
   }
 
   if(tabstyle == LINEAR) {
-    memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
-    memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
-    memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
-    memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
-    memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+    memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+    memoryKK->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
   }
 
   if(tabstyle == SPLINE) {
-    memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
-    memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
-    memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
-    memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
-    memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+    memoryKK->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
+    memoryKK->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
   }
 
   if(tabstyle == BITMAP) {
     int ntable = 1 << tablength;
-    memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
-    memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
-    memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
-    memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
-    memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
-    memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
+    memoryKK->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
+    memoryKK->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
+    memoryKK->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
   }
 
 
@@ -410,8 +410,8 @@ void PairTableKokkos::allocate()
   const int nt = atom->ntypes + 1;
 
   memory->create(setflag,nt,nt,"pair:setflag");
-  memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
-  memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
+  memoryKK->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
+  memoryKK->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
   d_table_const.cutsq = d_table->cutsq;
   d_table_const.tabindex = d_table->tabindex;
 
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
new file mode 100644
index 0000000000..7bc5198d8c
--- /dev/null
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -0,0 +1,1309 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Dan Ibanez (SNL)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_table_rx_kokkos.h"
+#include "kokkos.h"
+#include "atom.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+#include "fix.h"
+#include "kokkos_few.h"
+#include "kokkos.h"
+#include "modify.h"
+#include 
+
+using namespace LAMMPS_NS;
+
+enum{NONE,RLINEAR,RSQ,BMP};
+
+#ifdef DBL_EPSILON
+  #define MY_EPSILON (10.0*DBL_EPSILON)
+#else
+  #define MY_EPSILON (10.0*2.220446049250313e-16)
+#endif
+
+#define OneFluidValue (-1)
+#define isOneFluid(_site_) ( (_site_) == OneFluidValue )
+
+template
+KOKKOS_INLINE_FUNCTION
+void getMixingWeights(
+    typename ArrayTypes::t_float_2d_randomread dvector,
+    int nspecies,
+    int isite1, int isite2,
+    bool fractionalWeighting,
+    int id,
+    double &mixWtSite1old, double &mixWtSite2old,
+    double &mixWtSite1, double &mixWtSite2) {
+  double fractionOFAold, fractionOFA;
+  double fractionOld1, fraction1;
+  double fractionOld2, fraction2;
+  double nMoleculesOFAold, nMoleculesOFA;
+  double nMoleculesOld1, nMolecules1;
+  double nMoleculesOld2, nMolecules2;
+  double nTotal, nTotalOld;
+
+  nTotal = 0.0;
+  nTotalOld = 0.0;
+  assert(id >= 0);
+  assert(id < dvector.dimension_1());
+  for (int ispecies = 0; ispecies < nspecies; ++ispecies){
+    assert(ispecies < dvector.dimension_0());
+    nTotal += dvector(ispecies,id);
+    assert(ispecies+nspecies < dvector.dimension_0());
+    nTotalOld += dvector(ispecies+nspecies,id);
+  }
+
+  assert(isite1 >= 0);
+  assert(isite1 < nspecies);
+  assert(isite2 >= 0);
+  assert(isite2 < nspecies);
+  if (isOneFluid(isite1) == false){
+    nMoleculesOld1 = dvector(isite1+nspecies,id);
+    nMolecules1 = dvector(isite1,id);
+    fractionOld1 = nMoleculesOld1/nTotalOld;
+    fraction1 = nMolecules1/nTotal;
+  }
+  if (isOneFluid(isite2) == false){
+    nMoleculesOld2 = dvector(isite2+nspecies,id);
+    nMolecules2 = dvector(isite2,id);
+    fractionOld2 = nMoleculesOld2/nTotalOld;
+    fraction2 = nMolecules2/nTotal;
+  }
+
+  if (isOneFluid(isite1) || isOneFluid(isite2)){
+    nMoleculesOFAold  = 0.0;
+    nMoleculesOFA  = 0.0;
+    fractionOFAold  = 0.0;
+    fractionOFA  = 0.0;
+
+    for (int ispecies = 0; ispecies < nspecies; ispecies++){
+      if (isite1 == ispecies || isite2 == ispecies) continue;
+      nMoleculesOFAold += dvector(ispecies+nspecies,id);
+      nMoleculesOFA += dvector(ispecies,id);
+      fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld;
+      fractionOFA += dvector(ispecies,id)/nTotal;
+    }
+    if(isOneFluid(isite1)){
+      nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold);
+      nMolecules1 = 1.0-(nTotal-nMoleculesOFA);
+      fractionOld1 = fractionOFAold;
+      fraction1 = fractionOFA;
+    }
+    if(isOneFluid(isite2)){
+      nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold);
+      nMolecules2 = 1.0-(nTotal-nMoleculesOFA);
+      fractionOld2 = fractionOFAold;
+      fraction2 = fractionOFA;
+    }
+  }
+
+  if(fractionalWeighting){
+    mixWtSite1old = fractionOld1;
+    mixWtSite1 = fraction1;
+    mixWtSite2old = fractionOld2;
+    mixWtSite2 = fraction2;
+  } else {
+    mixWtSite1old = nMoleculesOld1;
+    mixWtSite1 = nMolecules1;
+    mixWtSite2old = nMoleculesOld2;
+    mixWtSite2 = nMolecules2;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp)
+{
+  update_table = 0;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK |
+                  DVECTOR_MASK | UCG_MASK | UCGNEW_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK;
+  h_table = new TableHost();
+  d_table = new TableDevice();
+  fractionalWeighting = true;
+
+  site1 = nullptr;
+  site2 = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairTableRXKokkos::~PairTableRXKokkos()
+{
+  if (copymode) return;
+
+  delete [] site1;
+  delete [] site2;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(d_table->cutsq, cutsq);
+    memoryKK->destroy_kokkos(d_table->tabindex, tabindex);
+  }
+
+  delete h_table;
+  h_table = nullptr;
+  delete d_table;
+  d_table = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairTableRXKokkos::compute(int eflag_in, int vflag_in)
+{
+  if(update_table)
+    create_kokkos_tables();
+  if(tabstyle == LOOKUP)
+    compute_style(eflag_in,vflag_in);
+  if(tabstyle == LINEAR)
+    compute_style(eflag_in,vflag_in);
+  if(tabstyle == SPLINE)
+    compute_style(eflag_in,vflag_in);
+  if(tabstyle == BITMAP)
+    compute_style(eflag_in,vflag_in);
+}
+
+KOKKOS_INLINE_FUNCTION static int sbmask(const int& j)
+{
+  return j >> SBBITS & 3;
+}
+
+template 
+KOKKOS_INLINE_FUNCTION
+static F_FLOAT
+compute_fpair(F_FLOAT rsq,
+              int itype, int jtype,
+              typename PairTableRXKokkos::TableDeviceConst const& d_table_const
+              ) {
+  Pair::union_int_float_t rsq_lookup;
+  double fpair;
+  const int tidx = d_table_const.tabindex(itype,jtype);
+  if (TABSTYLE == PairTable::LOOKUP) {
+    const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+    fpair = d_table_const.f(tidx,itable);
+  } else if (TABSTYLE == PairTable::LINEAR) {
+    const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+    const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
+    fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
+  } else if (TABSTYLE == PairTable::SPLINE) {
+    const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+    const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
+    const double a = 1.0 - b;
+    fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) +
+      ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) *
+      d_table_const.deltasq6(tidx);
+  } else {
+    rsq_lookup.f = rsq;
+    int itable = rsq_lookup.i & d_table_const.nmask(tidx);
+    itable >>= d_table_const.nshiftbits(tidx);
+    const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable);
+    fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
+  }
+  return fpair;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+static F_FLOAT
+compute_evdwl(
+    F_FLOAT rsq,
+    int itype, int jtype,
+    typename PairTableRXKokkos::TableDeviceConst const& d_table_const
+    ) {
+  double evdwl;
+  Pair::union_int_float_t rsq_lookup;
+  const int tidx = d_table_const.tabindex(itype,jtype);
+  if (TABSTYLE == PairTable::LOOKUP) {
+    const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+    evdwl = d_table_const.e(tidx,itable);
+  } else if (TABSTYLE == PairTable::LINEAR) {
+    const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+    const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
+    evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
+  } else if (TABSTYLE == PairTable::SPLINE) {
+    const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
+    const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
+    const double a = 1.0 - b;
+    evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) +
+        ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) *
+        d_table_const.deltasq6(tidx);
+  } else {
+    rsq_lookup.f = rsq;
+    int itable = rsq_lookup.i & d_table_const.nmask(tidx);
+    itable >>= d_table_const.nshiftbits(tidx);
+    const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable);
+    evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
+  }
+  return evdwl;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void
+ev_tally(
+    int eflag,
+    int eflag_atom,
+    int vflag,
+    int vflag_global,
+    int vflag_atom,
+    int nlocal,
+    int i, int j,
+    EV_FLOAT& ev,
+    F_FLOAT epair, F_FLOAT fpair,
+    F_FLOAT delx, F_FLOAT dely, F_FLOAT delz,
+    Kokkos::View::t_virial_array::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > const& v_vatom,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > const& v_eatom)
+{
+  if (eflag) {
+    if (eflag_atom) {
+      auto epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (vflag) {
+    auto v0 = delx*delx*fpair;
+    auto v1 = dely*dely*fpair;
+    auto v2 = delz*delz*fpair;
+    auto v3 = delx*dely*fpair;
+    auto v4 = delx*delz*fpair;
+    auto v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR) {
+          ev.v[0] += v0;
+          ev.v[1] += v1;
+          ev.v[2] += v2;
+          ev.v[3] += v3;
+          ev.v[4] += v4;
+          ev.v[5] += v5;
+        } else {
+          if (i < nlocal) {
+            ev.v[0] += 0.5*v0;
+            ev.v[1] += 0.5*v1;
+            ev.v[2] += 0.5*v2;
+            ev.v[3] += 0.5*v3;
+            ev.v[4] += 0.5*v4;
+            ev.v[5] += 0.5*v5;
+          }
+          if (j < nlocal) {
+            ev.v[0] += 0.5*v0;
+            ev.v[1] += 0.5*v1;
+            ev.v[2] += 0.5*v2;
+            ev.v[3] += 0.5*v3;
+            ev.v[4] += 0.5*v4;
+            ev.v[5] += 0.5*v5;
+          }
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+          v_vatom(j,0) += 0.5*v0;
+          v_vatom(j,1) += 0.5*v1;
+          v_vatom(j,2) += 0.5*v2;
+          v_vatom(j,3) += 0.5*v3;
+          v_vatom(j,4) += 0.5*v4;
+          v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+template 
+KOKKOS_INLINE_FUNCTION
+static EV_FLOAT
+compute_item(
+    int ii,
+    int nlocal,
+    typename ArrayTypes::t_int_1d_const const& d_ilist,
+    typename ArrayTypes::t_neighbors_2d_const const& d_neighbors,
+    typename ArrayTypes::t_int_1d_const const& d_numneigh,
+    typename ArrayTypes::t_x_array_randomread const& x,
+    typename ArrayTypes::t_int_1d_randomread const& type,
+    Kokkos::View const& mixWtSite1old,
+    Kokkos::View const& mixWtSite2old,
+    Kokkos::View const& mixWtSite1,
+    Kokkos::View const& mixWtSite2,
+    Few const& special_lj,
+    Few, MAX_TYPES_STACKPARAMS+1> const& m_cutsq,
+    typename ArrayTypes::t_ffloat_2d const& d_cutsq,
+    Kokkos::View::t_f_array::array_layout,
+      DeviceType,
+      Kokkos::MemoryTraits::value> > const& f,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > const& uCG,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > const& uCGnew,
+    int isite1, int isite2,
+    typename PairTableRXKokkos::TableDeviceConst const& d_table_const,
+    int eflag,
+    int eflag_atom,
+    int vflag,
+    int vflag_global,
+    int vflag_atom,
+    Kokkos::View::t_virial_array::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > const& v_vatom,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > const& v_eatom) {
+  EV_FLOAT ev;
+  auto i = d_ilist(ii);
+  auto xtmp = x(i,0);
+  auto ytmp = x(i,1);
+  auto ztmp = x(i,2);
+  auto itype = type(i);
+
+  auto jlist = NeighListKokkos::static_neighbors_const(i,
+      d_neighbors, d_numneigh);
+  auto jnum = d_numneigh(i);
+
+  double uCG_i = 0.0;
+  double uCGnew_i = 0.0;
+  double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0;
+
+  auto mixWtSite1old_i = mixWtSite1old(i);
+  auto mixWtSite2old_i = mixWtSite2old(i);
+  auto mixWtSite1_i = mixWtSite1(i);
+  auto mixWtSite2_i = mixWtSite2(i);
+
+  for (int jj = 0; jj < jnum; jj++) {
+    auto j = jlist(jj);
+    const F_FLOAT factor_lj = special_lj[sbmask(j)];
+    j &= NEIGHMASK;
+
+    auto delx = xtmp - x(j,0);
+    auto dely = ytmp - x(j,1);
+    auto delz = ztmp - x(j,2);
+    auto rsq = delx*delx + dely*dely + delz*delz;
+    auto jtype = type(j);
+
+    if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) {
+      auto mixWtSite1old_j = mixWtSite1old(j);
+      auto mixWtSite2old_j = mixWtSite2old(j);
+      auto mixWtSite1_j = mixWtSite1(j);
+      auto mixWtSite2_j = mixWtSite2(j);
+
+      auto fpair = factor_lj * compute_fpair(
+          rsq,itype,jtype,d_table_const);
+
+      if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_i * mixWtSite2old_j);
+      else fpair *= (sqrt(mixWtSite1old_i * mixWtSite2old_j) +
+                     sqrt(mixWtSite2old_i * mixWtSite1old_j));
+
+      fx_i += delx*fpair;
+      fy_i += dely*fpair;
+      fz_i += delz*fpair;
+
+      auto do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) &&
+                     (NEWTON_PAIR || j < nlocal);
+      if (do_half) {
+        f(j,0) -= delx*fpair;
+        f(j,1) -= dely*fpair;
+        f(j,2) -= delz*fpair;
+      }
+
+      auto evdwl = compute_evdwl(
+          rsq,itype,jtype,d_table_const);
+
+      double evdwlOld;
+      if (isite1 == isite2) {
+        evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl;
+        evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl;
+      } else {
+        evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) +
+                    sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl;
+        evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) +
+                 sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl;
+      }
+      evdwlOld *= factor_lj;
+      evdwl *= factor_lj;
+
+      uCG_i += 0.5*evdwlOld;
+      if (do_half) uCG(j) += 0.5*evdwlOld;
+
+      uCGnew_i += 0.5*evdwl;
+      if (do_half) uCGnew(j) += 0.5*evdwl;
+      evdwl = evdwlOld;
+
+      ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl;
+
+      if (EVFLAG) {
+        ev_tally(
+            eflag,eflag_atom,
+            vflag,vflag_global,vflag_atom,
+            nlocal,i,j,ev,evdwl,fpair,delx,dely,delz,
+            v_vatom, v_eatom);
+      }
+    }
+  }
+
+  uCG(i) += uCG_i;
+  uCGnew(i) += uCGnew_i;
+
+  f(i,0) += fx_i;
+  f(i,1) += fy_i;
+  f(i,2) += fz_i;
+
+  return ev;
+}
+
+template
+static void compute_all_items(
+    EV_FLOAT& ev,
+    int nlocal,
+    int inum,
+    typename ArrayTypes::t_int_1d_const d_ilist,
+    typename ArrayTypes::t_neighbors_2d_const d_neighbors,
+    typename ArrayTypes::t_int_1d_const d_numneigh,
+    typename ArrayTypes::t_x_array_randomread x,
+    typename ArrayTypes::t_int_1d_randomread type,
+    Kokkos::View const& mixWtSite1old,
+    Kokkos::View const& mixWtSite2old,
+    Kokkos::View const& mixWtSite1,
+    Kokkos::View const& mixWtSite2,
+    Few special_lj,
+    Few, MAX_TYPES_STACKPARAMS+1> m_cutsq,
+    typename ArrayTypes::t_ffloat_2d d_cutsq,
+    Kokkos::View::t_f_array::array_layout,
+      DeviceType,
+      Kokkos::MemoryTraits::value> > f,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,Kokkos::MemoryTraits::value> > uCG,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,Kokkos::MemoryTraits::value> > uCGnew,
+    int isite1, int isite2,
+    typename PairTableRXKokkos::TableDeviceConst d_table_const,
+    int eflag,
+    int eflag_atom,
+    int vflag,
+    int vflag_global,
+    int vflag_atom,
+    Kokkos::View::t_virial_array::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > v_vatom,
+    Kokkos::View::t_efloat_1d::array_layout,
+                 DeviceType,
+                 Kokkos::MemoryTraits::value> > v_eatom) {
+  if (eflag || vflag) {
+    Kokkos::parallel_reduce(inum,
+    LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) {
+        energy_virial +=
+          compute_item(
+            i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,
+            mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+            special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+            d_table_const, eflag, eflag_atom,
+            vflag, vflag_global, vflag_atom, v_vatom, v_eatom);
+    }, ev);
+  } else {
+    Kokkos::parallel_for(inum,
+    LAMMPS_LAMBDA(int i) {
+        compute_item(
+            i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,
+            mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+            special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+            d_table_const, eflag, eflag_atom,
+            vflag, vflag_global, vflag_atom, v_vatom, v_eatom);
+    });
+  }
+}
+
+template
+static void getAllMixingWeights(
+    int ntotal,
+    typename ArrayTypes::t_float_2d_randomread dvector,
+    int nspecies,
+    int isite1, int isite2,
+    bool fractionalWeighting,
+    Kokkos::View const& mixWtSite1old,
+    Kokkos::View const& mixWtSite2old,
+    Kokkos::View const& mixWtSite1,
+    Kokkos::View const& mixWtSite2) {
+  Kokkos::parallel_for(ntotal,
+  LAMMPS_LAMBDA(int i) {
+      getMixingWeights(dvector,nspecies,isite1,isite2,fractionalWeighting,
+        i, mixWtSite1old(i), mixWtSite2old(i), mixWtSite1(i), mixWtSite2(i));
+  });
+}
+
+template
+template
+void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in)
+{
+  auto eflag = eflag_in;
+  auto vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.template view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.template view();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  auto type = atomKK->k_type.view();
+  auto uCG = atomKK->k_uCG.view();
+  auto uCGnew = atomKK->k_uCGnew.view();
+  auto nlocal = atom->nlocal;
+  Few special_lj_local;
+  special_lj_local[0] = force->special_lj[0];
+  special_lj_local[1] = force->special_lj[1];
+  special_lj_local[2] = force->special_lj[2];
+  special_lj_local[3] = force->special_lj[3];
+  auto newton_pair = force->newton_pair;
+  d_cutsq = d_table->cutsq;
+  // loop over neighbors of my atoms
+
+  const int ntotal = atom->nlocal + atom->nghost;
+  if (ntotal > mixWtSite1.dimension_0()) {
+    mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal);
+    mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal);
+    mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal);
+    mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal);
+  }
+
+  getAllMixingWeights(ntotal, atomKK->k_dvector.template view(),
+      nspecies, isite1, isite2, fractionalWeighting,
+      mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2);
+
+  if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n");
+
+  NeighListKokkos* l =
+    dynamic_cast*>(list);
+
+  EV_FLOAT ev;
+  if(atom->ntypes > MAX_TYPES_STACKPARAMS) {
+    if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      } else {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      }
+    } else if (neighflag == HALF) {
+      if (newton_pair) {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      } else {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      } else {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      }
+    }
+  } else {
+    if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      } else {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      }
+    } else if (neighflag == HALF) {
+      if (newton_pair) {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      } else {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      } else {
+        compute_all_items(
+          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
+          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
+          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
+          d_table_const, eflag, eflag_atom,
+          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
+      }
+    }
+  }
+
+  if (eflag) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+}
+
+template
+void PairTableRXKokkos::create_kokkos_tables()
+{
+  const int tlm1 = tablength-1;
+
+  memoryKK->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
+  memoryKK->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
+  memoryKK->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
+  memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+  memoryKK->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
+
+  if(tabstyle == LOOKUP) {
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
+  }
+
+  if(tabstyle == LINEAR) {
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+    memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+    memoryKK->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
+  }
+
+  if(tabstyle == SPLINE) {
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+    memoryKK->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
+    memoryKK->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
+  }
+
+  if(tabstyle == BITMAP) {
+    int ntable = 1 << tablength;
+    memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
+    memoryKK->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
+    memoryKK->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
+    memoryKK->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
+    memoryKK->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
+    memoryKK->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
+  }
+
+
+
+  for(int i=0; i < ntables; i++) {
+    Table* tb = &tables[i];
+
+    h_table->nshiftbits[i] = tb->nshiftbits;
+    h_table->nmask[i] = tb->nmask;
+    h_table->innersq[i] = tb->innersq;
+    h_table->invdelta[i] = tb->invdelta;
+    h_table->deltasq6[i] = tb->deltasq6;
+
+    for(int j = 0; jrsq.dimension_1(); j++)
+      h_table->rsq(i,j) = tb->rsq[j];
+    for(int j = 0; jdrsq.dimension_1(); j++)
+      h_table->drsq(i,j) = tb->drsq[j];
+    for(int j = 0; je.dimension_1(); j++)
+      h_table->e(i,j) = tb->e[j];
+    for(int j = 0; jde.dimension_1(); j++)
+      h_table->de(i,j) = tb->de[j];
+    for(int j = 0; jf.dimension_1(); j++)
+      h_table->f(i,j) = tb->f[j];
+    for(int j = 0; jdf.dimension_1(); j++)
+      h_table->df(i,j) = tb->df[j];
+    for(int j = 0; je2.dimension_1(); j++)
+      h_table->e2(i,j) = tb->e2[j];
+    for(int j = 0; jf2.dimension_1(); j++)
+      h_table->f2(i,j) = tb->f2[j];
+  }
+
+
+  Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits);
+  d_table_const.nshiftbits = d_table->nshiftbits;
+  Kokkos::deep_copy(d_table->nmask,h_table->nmask);
+  d_table_const.nmask = d_table->nmask;
+  Kokkos::deep_copy(d_table->innersq,h_table->innersq);
+  d_table_const.innersq = d_table->innersq;
+  Kokkos::deep_copy(d_table->invdelta,h_table->invdelta);
+  d_table_const.invdelta = d_table->invdelta;
+  Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6);
+  d_table_const.deltasq6 = d_table->deltasq6;
+
+  if(tabstyle == LOOKUP) {
+    Kokkos::deep_copy(d_table->e,h_table->e);
+    d_table_const.e = d_table->e;
+    Kokkos::deep_copy(d_table->f,h_table->f);
+    d_table_const.f = d_table->f;
+  }
+
+  if(tabstyle == LINEAR) {
+    Kokkos::deep_copy(d_table->rsq,h_table->rsq);
+    d_table_const.rsq = d_table->rsq;
+    Kokkos::deep_copy(d_table->e,h_table->e);
+    d_table_const.e = d_table->e;
+    Kokkos::deep_copy(d_table->f,h_table->f);
+    d_table_const.f = d_table->f;
+    Kokkos::deep_copy(d_table->de,h_table->de);
+    d_table_const.de = d_table->de;
+    Kokkos::deep_copy(d_table->df,h_table->df);
+    d_table_const.df = d_table->df;
+  }
+
+  if(tabstyle == SPLINE) {
+    Kokkos::deep_copy(d_table->rsq,h_table->rsq);
+    d_table_const.rsq = d_table->rsq;
+    Kokkos::deep_copy(d_table->e,h_table->e);
+    d_table_const.e = d_table->e;
+    Kokkos::deep_copy(d_table->f,h_table->f);
+    d_table_const.f = d_table->f;
+    Kokkos::deep_copy(d_table->e2,h_table->e2);
+    d_table_const.e2 = d_table->e2;
+    Kokkos::deep_copy(d_table->f2,h_table->f2);
+    d_table_const.f2 = d_table->f2;
+  }
+
+  if(tabstyle == BITMAP) {
+    Kokkos::deep_copy(d_table->rsq,h_table->rsq);
+    d_table_const.rsq = d_table->rsq;
+    Kokkos::deep_copy(d_table->e,h_table->e);
+    d_table_const.e = d_table->e;
+    Kokkos::deep_copy(d_table->f,h_table->f);
+    d_table_const.f = d_table->f;
+    Kokkos::deep_copy(d_table->de,h_table->de);
+    d_table_const.de = d_table->de;
+    Kokkos::deep_copy(d_table->df,h_table->df);
+    d_table_const.df = d_table->df;
+    Kokkos::deep_copy(d_table->drsq,h_table->drsq);
+    d_table_const.drsq = d_table->drsq;
+  }
+
+  Kokkos::deep_copy(d_table->cutsq,h_table->cutsq);
+  d_table_const.cutsq = d_table->cutsq;
+  Kokkos::deep_copy(d_table->tabindex,h_table->tabindex);
+  d_table_const.tabindex = d_table->tabindex;
+
+  update_table = 0;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairTableRXKokkos::allocate()
+{
+  allocated = 1;
+  const int nt = atom->ntypes + 1;
+
+  memory->create(setflag,nt,nt,"pair:setflag");
+  memoryKK->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
+  memoryKK->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
+  d_table_const.cutsq = d_table->cutsq;
+  d_table_const.tabindex = d_table->tabindex;
+
+  memset(&setflag[0][0],0,nt*nt*sizeof(int));
+  memset(&cutsq[0][0],0,nt*nt*sizeof(double));
+  memset(&tabindex[0][0],0,nt*nt*sizeof(int));
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template
+void PairTableRXKokkos::settings(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Illegal pair_style command");
+
+  // new settings
+
+  if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP;
+  else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
+  else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE;
+  else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP;
+  else error->all(FLERR,"Unknown table style in pair_style command");
+
+  tablength = force->inumeric(FLERR,arg[1]);
+  if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
+
+  // optional keywords
+  // assert the tabulation is compatible with a specific long-range solver
+
+  int iarg = 2;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1;
+    else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1;
+    else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1;
+    else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1;
+    else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1;
+    else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true;
+    else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false;
+    else error->all(FLERR,"Illegal pair_style command");
+    iarg++;
+  }
+
+  // delete old tables, since cannot just change settings
+
+  for (int m = 0; m < ntables; m++) free_table(&tables[m]);
+  memory->sfree(tables);
+  ntables = 0;
+  tables = NULL;
+
+  if (allocated) {
+    memory->destroy(setflag);
+
+    d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d();
+    h_table->tabindex = typename ArrayTypes::t_int_2d();
+
+    d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d();
+    h_table->cutsq = typename ArrayTypes::t_ffloat_2d();
+    allocated = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template
+void PairTableRXKokkos::coeff(int narg, char **arg)
+{
+  if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command");
+  if (!allocated) allocate();
+
+  bool rx_flag = false;
+  for (int i = 0; i < modify->nfix; i++)
+    if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true;
+  if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command.");
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  int me;
+  MPI_Comm_rank(world,&me);
+  tables = (Table *)
+    memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables");
+  Table *tb = &tables[ntables];
+  null_table(tb);
+  if (me == 0) read_table(tb,arg[2],arg[3]);
+  bcast_table(tb);
+
+  nspecies = atom->nspecies_dpd;
+  if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
+  int n;
+  n = strlen(arg[4]) + 1;
+  site1 = new char[n];
+  strcpy(site1,arg[4]);
+
+  int ispecies;
+  for (ispecies = 0; ispecies < nspecies; ispecies++){
+    if (strcmp(site1,&atom->dname[ispecies][0]) == 0) break;
+  }
+  if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
+    error->all(FLERR,"Site1 name not recognized in pair coefficients");
+
+  n = strlen(arg[5]) + 1;
+  site2 = new char[n];
+  strcpy(site2,arg[5]);
+
+  for (ispecies = 0; ispecies < nspecies; ispecies++){
+    if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break;
+  }
+  if (ispecies == nspecies && strcmp(site2,"1fluid") != 0)
+    error->all(FLERR,"Site2 name not recognized in pair coefficients");
+
+  // set table cutoff
+
+  if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]);
+  else if (tb->rflag) tb->cut = tb->rhi;
+  else tb->cut = tb->rfile[tb->ninput-1];
+
+  // error check on table parameters
+  // insure cutoff is within table
+  // for BITMAP tables, file values can be in non-ascending order
+
+  if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length");
+  double rlo,rhi;
+  if (tb->rflag == 0) {
+    rlo = tb->rfile[0];
+    rhi = tb->rfile[tb->ninput-1];
+  } else {
+    rlo = tb->rlo;
+    rhi = tb->rhi;
+  }
+  if (tb->cut <= rlo || tb->cut > rhi)
+    error->all(FLERR,"Invalid pair table cutoff");
+  if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff");
+
+  // match = 1 if don't need to spline read-in tables
+  // this is only the case if r values needed by final tables
+  //   exactly match r values read from file
+  // for tabstyle SPLINE, always need to build spline tables
+
+  tb->match = 0;
+  if (tabstyle == LINEAR && tb->ninput == tablength &&
+      tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1;
+  if (tabstyle == BITMAP && tb->ninput == 1 << tablength &&
+      tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1;
+  if (tb->rflag == BMP && tb->match == 0)
+    error->all(FLERR,"Bitmapped table in file does not match requested table");
+
+  // spline read-in values and compute r,e,f vectors within table
+
+  if (tb->match == 0) spline_table(tb);
+  compute_table(tb);
+
+  // store ptr to table in tabindex
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      tabindex[i][j] = ntables;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Illegal pair_coeff command");
+  ntables++;
+
+  {
+     if ( strcmp(site1,"1fluid") == 0 )
+       isite1 = OneFluidValue;
+     else {
+       isite1 = nspecies;
+
+       for (int k = 0; k < nspecies; k++){
+         if (strcmp(site1, atom->dname[k]) == 0){
+           isite1 = k;
+           break;
+         }
+       }
+
+       if (isite1 == nspecies) error->all(FLERR,"isite1 == nspecies");
+     }
+
+     if ( strcmp(site2,"1fluid") == 0 )
+       isite2 = OneFluidValue;
+     else {
+       isite2 = nspecies;
+
+       for (int k = 0; k < nspecies; k++){
+         if (strcmp(site2, atom->dname[k]) == 0){
+           isite2 = ispecies;
+           break;
+         }
+       }
+
+       if (isite2 == nspecies)
+         error->all(FLERR,"isite2 == nspecies");
+     }
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template
+double PairTableRXKokkos::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  tabindex[j][i] = tabindex[i][j];
+
+  if(i
+double PairTableRXKokkos::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+  int itable;
+  double fraction,value,a,b,phi;
+  int tlm1 = tablength - 1;
+
+  Table *tb = &tables[tabindex[itype][jtype]];
+  double mixWtSite1_i, mixWtSite1_j;
+  double mixWtSite2_i, mixWtSite2_j;
+  double mixWtSite1old_i, mixWtSite1old_j;
+  double mixWtSite2old_i, mixWtSite2old_j;
+
+  fraction = 0.0;
+  a = 0.0;
+  b = 0.0;
+
+  atomKK->k_dvector.template sync();
+  typename ArrayTypes::t_float_2d_randomread h_dvector =
+    atomKK->k_dvector.view();
+  getMixingWeights(h_dvector,
+      nspecies, isite1, isite2, fractionalWeighting,
+      i,mixWtSite1old_i,mixWtSite2old_i,
+      mixWtSite1_i,mixWtSite2_i);
+  getMixingWeights(h_dvector,
+      nspecies, isite1, isite2, fractionalWeighting,
+      j,mixWtSite1old_j,mixWtSite2old_j,
+      mixWtSite1_j,mixWtSite2_j);
+
+  if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff");
+
+  if (tabstyle == LOOKUP) {
+    itable = static_cast ((rsq-tb->innersq) * tb->invdelta);
+    if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
+    fforce = factor_lj * tb->f[itable];
+  } else if (tabstyle == LINEAR) {
+    itable = static_cast ((rsq-tb->innersq) * tb->invdelta);
+    if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
+    fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
+    value = tb->f[itable] + fraction*tb->df[itable];
+    fforce = factor_lj * value;
+  } else if (tabstyle == SPLINE) {
+    itable = static_cast ((rsq-tb->innersq) * tb->invdelta);
+    if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
+    b = (rsq - tb->rsq[itable]) * tb->invdelta;
+    a = 1.0 - b;
+    value = a * tb->f[itable] + b * tb->f[itable+1] +
+      ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) *
+      tb->deltasq6;
+    fforce = factor_lj * value;
+  } else {
+    Pair::union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    itable = rsq_lookup.i & tb->nmask;
+    itable >>= tb->nshiftbits;
+    fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
+    value = tb->f[itable] + fraction*tb->df[itable];
+    fforce = factor_lj * value;
+  }
+
+  if (isite1 == isite2) fforce = sqrt(mixWtSite1_i*mixWtSite2_j)*fforce;
+  else fforce = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*fforce;
+
+  if (tabstyle == LOOKUP)
+    phi = tb->e[itable];
+  else if (tabstyle == LINEAR || tabstyle == BITMAP)
+    phi = tb->e[itable] + fraction*tb->de[itable];
+  else
+    phi = a * tb->e[itable] + b * tb->e[itable+1] +
+      ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6;
+
+  if (isite1 == isite2) phi = sqrt(mixWtSite1_i*mixWtSite2_j)*phi;
+  else phi = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*phi;
+
+  return factor_lj*phi;
+}
+
+/* ----------------------------------------------------------------------
+   compute r,e,f vectors from splined values
+------------------------------------------------------------------------- */
+
+template
+void PairTableRXKokkos::compute_table(Table *tb)
+{
+  update_table = 1;
+  PairTable::compute_table(tb);
+}
+
+template
+void PairTableRXKokkos::init_style()
+{
+  neighbor->request(this,instance_me);
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk");
+  }
+}
+
+template
+void PairTableRXKokkos::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+  h_table=NULL; d_table=NULL;
+}
+
+namespace LAMMPS_NS {
+template class PairTableRXKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairTableRXKokkos;
+#endif
+
+}
+
diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h
new file mode 100644
index 0000000000..4230263dc9
--- /dev/null
+++ b/src/KOKKOS/pair_table_rx_kokkos.h
@@ -0,0 +1,122 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(table/rx/kk,PairTableRXKokkos)
+PairStyle(table/rx/kk/device,PairTableRXKokkos)
+PairStyle(table/rx/kk/host,PairTableRXKokkos)
+
+#else
+
+#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H
+#define LMP_PAIR_TABLE_RX_KOKKOS_H
+
+#include "pair_table_kokkos.h"
+#include "kokkos_few.h"
+
+namespace LAMMPS_NS {
+
+template
+class PairTableRXKokkos : public PairTable {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
+  typedef DeviceType device_type;
+
+  PairTableRXKokkos(class LAMMPS *);
+  virtual ~PairTableRXKokkos();
+
+  virtual void compute(int, int);
+
+  template
+  void compute_style(int, int);
+
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  virtual double single(int, int, int, int, double, double, double, double &);
+
+  void init_style();
+
+  struct TableDeviceConst {
+    typename ArrayTypes::t_ffloat_2d cutsq;
+    typename ArrayTypes::t_int_2d tabindex;
+    typename ArrayTypes::t_int_1d nshiftbits,nmask;
+    typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6;
+    typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
+  };
+
+  struct TableDevice {
+    typename ArrayTypes::t_ffloat_2d cutsq;
+    typename ArrayTypes::t_int_2d tabindex;
+    typename ArrayTypes::t_int_1d nshiftbits,nmask;
+    typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6;
+    typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
+  };
+
+  struct TableHost {
+    typename ArrayTypes::t_ffloat_2d cutsq;
+    typename ArrayTypes::t_int_2d tabindex;
+    typename ArrayTypes::t_int_1d nshiftbits,nmask;
+    typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6;
+    typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
+  };
+
+  TableDeviceConst d_table_const;
+  TableDevice* d_table;
+  TableHost* h_table;
+
+  Few, MAX_TYPES_STACKPARAMS+1> m_cutsq;
+
+  typename ArrayTypes::t_ffloat_2d d_cutsq;
+
+  virtual void allocate();
+  void compute_table(Table *);
+
+  typename ArrayTypes::t_x_array_randomread x;
+  typename ArrayTypes::t_f_array f;
+
+  int neighflag;
+
+  int update_table;
+  void create_kokkos_tables();
+  void cleanup_copy();
+
+  friend void pair_virial_fdotr_compute(PairTableRXKokkos*);
+
+  /* PairTableRX members */
+
+  Kokkos::View mixWtSite1old;
+  Kokkos::View mixWtSite2old;
+  Kokkos::View mixWtSite1;
+  Kokkos::View mixWtSite2;
+
+  int nspecies;
+  char *site1, *site2;
+  int isite1, isite2;
+  bool fractionalWeighting;
+
+  typename ArrayTypes::tdual_efloat_1d k_eatom;
+  typename ArrayTypes::tdual_virial_array k_vatom;
+  typename ArrayTypes::t_efloat_1d d_eatom;
+  typename ArrayTypes::t_virial_array d_vatom;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+ */
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 833c815ad9..c585da6029 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -60,8 +60,8 @@ template
 PairTersoffKokkos::~PairTersoffKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -76,7 +76,7 @@ void PairTersoffKokkos::allocate()
 
   k_params = Kokkos::DualView
 	  ("PairTersoff::paramskk",n+1,n+1,n+1);
-  paramskk = k_params.d_view;
+  paramskk = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
@@ -170,13 +170,13 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index d77ba2f141..8e718fbf6f 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -60,8 +60,8 @@ template
 PairTersoffMODKokkos::~PairTersoffMODKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -76,7 +76,7 @@ void PairTersoffMODKokkos::allocate()
 
   k_params = Kokkos::DualView
 	  ("PairTersoffMOD::paramskk",n+1,n+1,n+1);
-  paramskk = k_params.d_view;
+  paramskk = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
@@ -170,13 +170,13 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 040d8c5230..11a5ff1007 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -31,7 +31,7 @@
 #include "integrate.h"
 #include "respa.h"
 #include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 
@@ -71,8 +71,8 @@ template
 PairTersoffZBLKokkos::~PairTersoffZBLKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
   }
 }
 
@@ -87,7 +87,7 @@ void PairTersoffZBLKokkos::allocate()
 
   k_params = Kokkos::DualView
 	  ("PairTersoffZBL::paramskk",n+1,n+1,n+1);
-  paramskk = k_params.d_view;
+  paramskk = k_params.template view();
 }
 
 /* ----------------------------------------------------------------------
@@ -184,13 +184,13 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index abdcfac89e..e7dd01bfe4 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -27,10 +27,10 @@
 #include "neigh_request.h"
 #include "force.h"
 #include "comm.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
 #include "math_const.h"
@@ -62,8 +62,8 @@ template
 PairVashishtaKokkos::~PairVashishtaKokkos()
 {
   if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
     eatom = NULL;
     vatom = NULL;
   }
@@ -85,13 +85,13 @@ void PairVashishtaKokkos::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -573,7 +573,7 @@ void PairVashishtaKokkos::coeff(int narg, char **arg)
   k_map.template modify();
   k_map.template sync();
 
-  d_map = k_map.d_view;
+  d_map = k_map.template view();
 }
 
 /* ----------------------------------------------------------------------
@@ -638,8 +638,8 @@ void PairVashishtaKokkos::setup_params()
   k_params.template modify();
   k_params.template sync();
 
-  d_elem2param = k_elem2param.d_view;
-  d_params = k_params.d_view;
+  d_elem2param = k_elem2param.template view();
+  d_params = k_params.template view();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h
index 174db2cb94..c5595bbd8a 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.h
+++ b/src/KOKKOS/pair_vashishta_kokkos.h
@@ -103,7 +103,7 @@ class PairVashishtaKokkos : public PairVashishta {
   typedef typename tdual_int_3d::t_host t_host_int_3d;
 
   t_int_3d_randomread d_elem2param;
-  DAT::t_int_1d_randomread d_map;
+  typename AT::t_int_1d_randomread d_map;
 
   typedef Kokkos::DualView tdual_param_1d;
   typedef typename tdual_param_1d::t_dev t_param_1d;
@@ -128,9 +128,9 @@ class PairVashishtaKokkos : public PairVashishta {
   typename ArrayTypes::t_efloat_1d d_eatom;
   typename ArrayTypes::t_virial_array d_vatom;
 
-  DAT::t_int_1d_randomread d_type2frho;
-  DAT::t_int_2d_randomread d_type2rhor;
-  DAT::t_int_2d_randomread d_type2z2r;
+  typename AT::t_int_1d_randomread d_type2frho;
+  typename AT::t_int_2d_randomread d_type2rhor;
+  typename AT::t_int_2d_randomread d_type2z2r;
 
   typename AT::t_neighbors_2d d_neighbors;
   typename AT::t_int_1d_randomread d_ilist;
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
new file mode 100644
index 0000000000..6560ec9684
--- /dev/null
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -0,0 +1,301 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Stefan Paquay (Brandeis University)
+------------------------------------------------------------------------- */
+#include 
+#include 
+#include "pair_yukawa_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairYukawaKokkos::PairYukawaKokkos(LAMMPS *lmp) : PairYukawa(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairYukawaKokkos::~PairYukawaKokkos()
+{
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairYukawaKokkos::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairYukawaKokkos::allocate()
+{
+  PairYukawa::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view();
+  k_params = Kokkos::DualView(
+                              "PairYukawa::params",n+1,n+1);
+
+  params = k_params.template view();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template
+void PairYukawaKokkos::init_style()
+{
+  PairYukawa::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with yukawa/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+// Rewrite this.
+template
+double PairYukawaKokkos::init_one(int i, int j)
+{
+  double cutone = PairYukawa::init_one(i,j);
+
+  k_params.h_view(i,j).a      = a[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cutsq  = cutone*cutone;
+  k_params.h_view(j,i)        = k_params.h_view(i,j);
+
+  if(i();
+  k_params.template modify();
+
+  return cutone;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairYukawaKokkos::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.view();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync();
+  k_params.template sync();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view();
+  c_x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  type = atomKK->k_type.view();
+  tag = atomKK->k_tag.view();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute,void >(
+    this,(NeighListKokkos*)list);
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+}
+
+
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairYukawaKokkos::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT rr     = sqrt(rsq);
+  // Fetch the params either off the stack or from some mapped memory?
+  const F_FLOAT aa     = STACKPARAMS ? m_params[itype][jtype].a
+                                     : params(itype,jtype).a;
+
+  // U   = a * exp(-kappa*r) / r
+  // f   = (kappa * a * exp(-kappa*r) / r + a*exp(-kappa*r)/r^2)*grad(r)
+  //     = (kappa + 1/r) * (a * exp(-kappa*r) / r)
+  // f/r = (kappa + 1/r) * (a * exp(-kappa*r) / r^2)
+  const F_FLOAT rinv = 1.0 / rr;
+  const F_FLOAT rinv2 = rinv*rinv;
+  const F_FLOAT screening = exp(-kappa*rr);
+  const F_FLOAT forceyukawa = aa * screening * (kappa + rinv);
+  const F_FLOAT fpair = forceyukawa * rinv2;
+
+  return fpair;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairYukawaKokkos::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT rr     = sqrt(rsq);
+  const F_FLOAT aa     = STACKPARAMS ? m_params[itype][jtype].a
+                                     : params(itype,jtype).a;
+  const F_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset
+                                     : params(itype,jtype).offset;
+
+  // U   = a * exp(-kappa*r) / r
+  // f   = (kappa * a * exp(-kappa*r) / r + a*exp(-kappa*r)/r^2)*grad(r)
+  //     = (kappa + 1/r) * (a * exp(-kappa*r) / r)
+  // f/r = (kappa + 1/r) * (a * exp(-kappa*r) / r^2)
+  const F_FLOAT rinv = 1.0 / rr;
+  const F_FLOAT screening = exp(-kappa*rr);
+
+  return aa * screening * rinv - offset;
+}
+
+
+namespace LAMMPS_NS {
+template class PairYukawaKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairYukawaKokkos;
+#endif
+}
diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h
new file mode 100644
index 0000000000..a4c8cf05b7
--- /dev/null
+++ b/src/KOKKOS/pair_yukawa_kokkos.h
@@ -0,0 +1,146 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(yukawa/kk,PairYukawaKokkos)
+PairStyle(yukawa/kk/device,PairYukawaKokkos)
+PairStyle(yukawa/kk/host,PairYukawaKokkos)
+
+#else
+
+#ifndef LMP_PAIR_YUKAWA_KOKKOS_H
+#define LMP_PAIR_YUKAWA_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_yukawa.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template
+class PairYukawaKokkos : public PairYukawa {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+
+  PairYukawaKokkos(class LAMMPS *);
+  virtual ~PairYukawaKokkos();
+
+  void compute(int, int);
+  void init_style();
+  double init_one(int,int);
+
+  struct params_yukawa {
+    KOKKOS_INLINE_FUNCTION
+    params_yukawa(){ cutsq=0, a = 0; offset = 0; }
+    KOKKOS_INLINE_FUNCTION
+    params_yukawa(int i){ cutsq=0, a = 0; offset = 0; }
+    F_FLOAT cutsq, a, offset;
+  };
+
+
+ protected:
+  void cleanup_copy();
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const
+  {
+    return 0;
+  }
+
+
+  Kokkos::DualView k_params;
+  typename Kokkos::DualView::t_dev_const_um params;
+  params_yukawa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array c_x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+  typename AT::t_tagint_1d tag;
+
+  int newton_pair;
+  double special_lj[4];
+
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
+
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate();
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend EV_FLOAT pair_compute_neighlist(
+    PairYukawaKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute_neighlist(
+    PairYukawaKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute_neighlist(
+    PairYukawaKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute_neighlist(
+    PairYukawaKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute(
+    PairYukawaKokkos*,NeighListKokkos*);
+  friend void pair_virial_fdotr_compute(PairYukawaKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Cannot use chosen neighbor list style with yukawa/kk
+
+That style is not supported by Kokkos.
+
+*/
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
new file mode 100644
index 0000000000..0ed9e62dff
--- /dev/null
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -0,0 +1,439 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_zbl_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+#include "kokkos.h"
+
+// From J.F. Zeigler, J. P. Biersack and U. Littmark,
+// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace PairZBLConstants;
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairZBLKokkos::PairZBLKokkos(LAMMPS *lmp) : PairZBL(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairZBLKokkos::~PairZBLKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memory->sfree(cutsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template
+void PairZBLKokkos::init_style()
+{
+  PairZBL::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same::value &&
+    !Kokkos::Impl::is_same::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk");
+  }
+
+  Kokkos::deep_copy(d_cutsq,cut_globalsq);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairZBLKokkos::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.view();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view();
+  f = atomKK->k_f.view();
+  type = atomKK->k_type.view();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  k_z.sync();
+  k_d1a.sync();
+  k_d2a.sync();
+  k_d3a.sync();
+  k_d4a.sync();
+  k_zze.sync();
+  k_sw1.sync();
+  k_sw2.sync();
+  k_sw3.sync();
+  k_sw4.sync();
+  k_sw5.sync();
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list);
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify();
+    k_eatom.template sync();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify();
+    k_vatom.template sync();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairZBLKokkos::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r = sqrt(rsq);
+  F_FLOAT fpair = dzbldr(r, itype, jtype);
+
+  if (rsq > cut_innersq) {
+    const F_FLOAT t = r - cut_inner;
+    const F_FLOAT fswitch = t*t *
+           (d_sw1(itype,jtype) + d_sw2(itype,jtype)*t);
+    fpair += fswitch;
+  }
+
+  fpair *= -1.0/r;
+  return fpair;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairZBLKokkos::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r = sqrt(rsq);
+  F_FLOAT evdwl = e_zbl(r, itype, jtype);
+  evdwl += d_sw5(itype,jtype);
+  if (rsq > cut_innersq) {
+    const F_FLOAT t = r - cut_inner;
+    const F_FLOAT eswitch = t*t*t *
+      (d_sw3(itype,jtype) + d_sw4(itype,jtype)*t);
+    evdwl += eswitch;
+  }
+  return evdwl;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template
+void PairZBLKokkos::allocate()
+{
+  PairZBL::allocate();
+
+  int n = atom->ntypes;
+
+  k_z   = DAT::tdual_ffloat_1d("pair_zbl:z  ",n+1);
+  k_d1a = DAT::tdual_ffloat_2d_dl("pair_zbl:d1a",n+1,n+1);
+  k_d2a = DAT::tdual_ffloat_2d_dl("pair_zbl:d2a",n+1,n+1);
+  k_d3a = DAT::tdual_ffloat_2d_dl("pair_zbl:d3a",n+1,n+1);
+  k_d4a = DAT::tdual_ffloat_2d_dl("pair_zbl:d4a",n+1,n+1);
+  k_zze = DAT::tdual_ffloat_2d_dl("pair_zbl:zze",n+1,n+1);
+  k_sw1 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw1",n+1,n+1);
+  k_sw2 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw2",n+1,n+1);
+  k_sw3 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw3",n+1,n+1);
+  k_sw4 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw4",n+1,n+1);
+  k_sw5 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw5",n+1,n+1);
+
+  d_z   = k_z.view();
+  d_d1a = k_d1a.view();
+  d_d2a = k_d2a.view();
+  d_d3a = k_d3a.view();
+  d_d4a = k_d4a.view();
+  d_zze = k_zze.view();
+  d_sw1 = k_sw1.view();
+  d_sw2 = k_sw2.view();
+  d_sw3 = k_sw3.view();
+  d_sw4 = k_sw4.view();
+  d_sw5 = k_sw5.view();
+
+  d_cutsq = typename AT::t_ffloat_2d_dl("pair_zbl:cutsq",n+1,n+1);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template
+double PairZBLKokkos::init_one(int i, int j)
+{
+  double cutone = PairZBL::init_one(i,j);
+
+  k_z.h_view(i) = z[i];
+  k_z.h_view(j) = z[j];
+  k_d1a.h_view(i,j) = k_d1a.h_view(j,i) = d1a[i][j];
+  k_d2a.h_view(i,j) = k_d2a.h_view(j,i) = d2a[i][j];
+  k_d3a.h_view(i,j) = k_d3a.h_view(j,i) = d3a[i][j];
+  k_d4a.h_view(i,j) = k_d4a.h_view(j,i) = d4a[i][j];
+  k_zze.h_view(i,j) = k_zze.h_view(j,i) = zze[i][j];
+  k_sw1.h_view(i,j) = k_sw1.h_view(j,i) = sw1[i][j];
+  k_sw2.h_view(i,j) = k_sw2.h_view(j,i) = sw2[i][j];
+  k_sw3.h_view(i,j) = k_sw3.h_view(j,i) = sw3[i][j];
+  k_sw4.h_view(i,j) = k_sw4.h_view(j,i) = sw4[i][j];
+  k_sw5.h_view(i,j) = k_sw5.h_view(j,i) = sw5[i][j];
+
+  k_z.modify();
+  k_d1a.modify();
+  k_d2a.modify();
+  k_d3a.modify();
+  k_d4a.modify();
+  k_zze.modify();
+  k_sw1.modify();
+  k_sw2.modify();
+  k_sw3.modify();
+  k_sw4.modify();
+  k_sw5.modify();
+
+  if(i
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairZBLKokkos::e_zbl(F_FLOAT r, int i, int j) const {
+
+  const F_FLOAT d1aij = d_d1a(i,j);
+  const F_FLOAT d2aij = d_d2a(i,j);
+  const F_FLOAT d3aij = d_d3a(i,j);
+  const F_FLOAT d4aij = d_d4a(i,j);
+  const F_FLOAT zzeij = d_zze(i,j);
+  const F_FLOAT rinv = 1.0/r;
+
+  F_FLOAT sum = c1*exp(-d1aij*r);
+  sum += c2*exp(-d2aij*r);
+  sum += c3*exp(-d3aij*r);
+  sum += c4*exp(-d4aij*r);
+
+  F_FLOAT result = zzeij*sum*rinv;
+
+  return result;
+}
+
+/* ----------------------------------------------------------------------
+   compute ZBL first derivative
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairZBLKokkos::dzbldr(F_FLOAT r, int i, int j) const {
+
+  const F_FLOAT d1aij = d_d1a(i,j);
+  const F_FLOAT d2aij = d_d2a(i,j);
+  const F_FLOAT d3aij = d_d3a(i,j);
+  const F_FLOAT d4aij = d_d4a(i,j);
+  const F_FLOAT zzeij = d_zze(i,j);
+  const F_FLOAT rinv = 1.0/r;
+
+  const F_FLOAT e1 = exp(-d1aij*r);
+  const F_FLOAT e2 = exp(-d2aij*r);
+  const F_FLOAT e3 = exp(-d3aij*r);
+  const F_FLOAT e4 = exp(-d4aij*r);
+
+  F_FLOAT sum = c1*e1;
+  sum += c2*e2;
+  sum += c3*e3;
+  sum += c4*e4;
+
+  F_FLOAT sum_p = -c1*d1aij*e1;
+  sum_p -= c2*d2aij*e2;
+  sum_p -= c3*d3aij*e3;
+  sum_p -= c4*d4aij*e4;
+
+  F_FLOAT result = zzeij*(sum_p - sum*rinv)*rinv;
+
+  return result;
+}
+
+/* ----------------------------------------------------------------------
+   compute ZBL second derivative
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairZBLKokkos::d2zbldr2(F_FLOAT r, int i, int j) const {
+
+  const F_FLOAT d1aij = d_d1a(i,j);
+  const F_FLOAT d2aij = d_d2a(i,j);
+  const F_FLOAT d3aij = d_d3a(i,j);
+  const F_FLOAT d4aij = d_d4a(i,j);
+  const F_FLOAT zzeij = d_zze(i,j);
+  const F_FLOAT rinv = 1.0/r;
+
+  const F_FLOAT e1 = exp(-d1aij*r);
+  const F_FLOAT e2 = exp(-d2aij*r);
+  const F_FLOAT e3 = exp(-d3aij*r);
+  const F_FLOAT e4 = exp(-d4aij*r);
+
+  F_FLOAT sum = c1*e1;
+  sum += c2*e2;
+  sum += c3*e3;
+  sum += c4*e4;
+
+  F_FLOAT sum_p = c1*e1*d1aij;
+  sum_p += c2*e2*d2aij;
+  sum_p += c3*e3*d3aij;
+  sum_p += c4*e4*d4aij;
+
+  F_FLOAT sum_pp = c1*e1*d1aij*d1aij;
+  sum_pp += c2*e2*d2aij*d2aij;
+  sum_pp += c3*e3*d3aij*d3aij;
+  sum_pp += c4*e4*d4aij*d4aij;
+
+  F_FLOAT result = zzeij*(sum_pp + 2.0*sum_p*rinv +
+                         2.0*sum*rinv*rinv)*rinv;
+
+  return result;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairZBLKokkos::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+namespace LAMMPS_NS {
+template class PairZBLKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairZBLKokkos;
+#endif
+}
diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h
new file mode 100644
index 0000000000..fc54fa7092
--- /dev/null
+++ b/src/KOKKOS/pair_zbl_kokkos.h
@@ -0,0 +1,113 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(zbl/kk,PairZBLKokkos)
+PairStyle(zbl/kk/device,PairZBLKokkos)
+PairStyle(zbl/kk/host,PairZBLKokkos)
+
+#else
+
+#ifndef LMP_PAIR_ZBL_KOKKOS_H
+#define LMP_PAIR_ZBL_KOKKOS_H
+
+#include "pair_zbl.h"
+#include "pair_kokkos.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template
+class PairZBLKokkos : public PairZBL {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes AT;
+
+  PairZBLKokkos(class LAMMPS *);
+  virtual ~PairZBLKokkos();
+  void compute(int, int);
+  void init_style();
+  F_FLOAT init_one(int, int);
+
+ private:
+  DAT::tdual_ffloat_1d k_z;
+  DAT::tdual_ffloat_2d_dl k_d1a,k_d2a,k_d3a,k_d4a,k_zze,k_sw1,k_sw2,k_sw3,k_sw4,k_sw5;
+
+  typename AT::t_ffloat_1d d_z;
+  typename AT::t_ffloat_2d_dl d_d1a,d_d2a,d_d3a,d_d4a,d_zze,d_sw1,d_sw2,d_sw3,d_sw4,d_sw5;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_ffloat_2d_dl d_cutsq;
+
+  int newton_pair;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+  double special_lj[4];
+
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT e_zbl(F_FLOAT, int, int) const;
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT dzbldr(F_FLOAT, int, int) const;
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT d2zbldr2(F_FLOAT, int, int) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+    return 0;
+  }
+
+  void cleanup_copy();
+  void allocate();
+
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend class PairComputeFunctor;
+  friend EV_FLOAT pair_compute_neighlist(PairZBLKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute_neighlist(PairZBLKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute_neighlist(PairZBLKokkos*,NeighListKokkos*);
+  friend EV_FLOAT pair_compute(PairZBLKokkos*,NeighListKokkos*);
+  friend void pair_virial_fdotr_compute(PairZBLKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index bd3ed3644f..03de42c68c 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -32,9 +32,10 @@
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "remap_wrap.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
+#include "kokkos.h"
 
 #include "math_const.h"
 #include "math_special_kokkos.h"
@@ -162,8 +163,8 @@ PPPMKokkos::~PPPMKokkos()
   //memory->destroy(part2grid);
   //memory->destroy(acons);
   
-  memory->destroy_kokkos(k_eatom,eatom);
-  memory->destroy_kokkos(k_vatom,vatom);
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
   eatom = NULL;
   vatom = NULL;
 }
@@ -618,13 +619,13 @@ void PPPMKokkos::compute(int eflag, int vflag)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view();
   }
   if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
     d_vatom = k_vatom.view();
   }
 
@@ -805,12 +806,12 @@ void PPPMKokkos::allocate()
 {
   d_density_brick = typename AT::t_FFT_SCALAR_3d("pppm:density_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
 
-  memory->create_kokkos(k_density_fft,density_fft,nfft_both,"pppm:d_density_fft");
+  memoryKK->create_kokkos(k_density_fft,density_fft,nfft_both,"pppm:d_density_fft");
   d_density_fft = k_density_fft.view();
 
   d_greensfn = typename AT::t_float_1d("pppm:greensfn",nfft_both);
-  memory->create_kokkos(k_work1,work1,2*nfft_both,"pppm:work1");
-  memory->create_kokkos(k_work2,work2,2*nfft_both,"pppm:work2");
+  memoryKK->create_kokkos(k_work1,work1,2*nfft_both,"pppm:work1");
+  memoryKK->create_kokkos(k_work2,work2,2*nfft_both,"pppm:work2");
   d_work1 = k_work1.view();
   d_work2 = k_work2.view();
   d_vg = typename AT::t_virial_array("pppm:vg",nfft_both);
@@ -878,13 +879,13 @@ void PPPMKokkos::allocate()
 template
 void PPPMKokkos::deallocate()
 {
-  memory->destroy_kokkos(d_density_fft,density_fft);
+  memoryKK->destroy_kokkos(d_density_fft,density_fft);
   density_fft = NULL;
-  memory->destroy_kokkos(d_greensfn,greensfn);
+  memoryKK->destroy_kokkos(d_greensfn,greensfn);
   greensfn = NULL;
-  memory->destroy_kokkos(d_work1,work1);
+  memoryKK->destroy_kokkos(d_work1,work1);
   work1 = NULL;
-  memory->destroy_kokkos(d_work2,work2);
+  memoryKK->destroy_kokkos(d_work2,work2);
   work2 = NULL;
 
   delete fft1;
@@ -968,6 +969,8 @@ void PPPMKokkos::set_grid_global()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
+    if (q2 == 0.0)
+      error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system");
     g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
     if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
     else g_ewald = sqrt(-log(g_ewald)) / cutoff;
@@ -1178,6 +1181,7 @@ double PPPMKokkos::final_accuracy()
   double yprd = domain->yprd;
   double zprd = domain->zprd;
   bigint natoms = atomKK->natoms;
+  if (natoms == 0) natoms = 1; // avoid division by zero
 
   double df_kspace = compute_df_kspace();
   double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
@@ -2631,7 +2635,7 @@ void PPPMKokkos::operator()(TagPPPM_fieldforce_peratom, const int &i
 ------------------------------------------------------------------------- */
 
 template
-void PPPMKokkos::pack_forward_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos::pack_forward_kspace_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
 {
   typename AT::t_int_2d_um d_list = k_list.view();
   d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2687,7 +2691,7 @@ void PPPMKokkos::operator()(TagPPPM_pack_forward2, const int &i) con
 ------------------------------------------------------------------------- */
 
 template
-void PPPMKokkos::unpack_forward_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos::unpack_forward_kspace_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
 {
   typename AT::t_int_2d_um d_list = k_list.view();
   d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2744,7 +2748,7 @@ void PPPMKokkos::operator()(TagPPPM_unpack_forward2, const int &i) c
 ------------------------------------------------------------------------- */
 
 template
-void PPPMKokkos::pack_reverse_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos::pack_reverse_kspace_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
 {
   typename AT::t_int_2d_um d_list = k_list.view();
   d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2774,7 +2778,7 @@ void PPPMKokkos::operator()(TagPPPM_pack_reverse, const int &i) cons
 ------------------------------------------------------------------------- */
 
 template
-void PPPMKokkos::unpack_reverse_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos::unpack_reverse_kspace_kokkos(int flag, Kokkos::DualView &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
 {
   typename AT::t_int_2d_um d_list = k_list.view();
   d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h
index 4e6bb1d74c..c328b488d0 100644
--- a/src/KOKKOS/pppm_kokkos.h
+++ b/src/KOKKOS/pppm_kokkos.h
@@ -24,6 +24,7 @@ KSpaceStyle(pppm/kk/host,PPPMKokkos)
 
 #include "pppm.h"
 #include "gridcomm_kokkos.h"
+#include "kokkos_base.h"
 #include "kokkos_type.h"
 
 namespace LAMMPS_NS {
@@ -86,7 +87,7 @@ struct TagPPPM_slabcorr4{};
 struct TagPPPM_timing_zero{};
 
 template
-class PPPMKokkos : public PPPM {
+class PPPMKokkos : public PPPM, public KokkosBase {
  public:
   typedef DeviceType device_type;
   typedef ArrayTypes AT;
@@ -379,10 +380,10 @@ class PPPMKokkos : public PPPM {
 
   // grid communication
 
-  virtual void pack_forward_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
-  virtual void unpack_forward_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
-  virtual void pack_reverse_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
-  virtual void unpack_reverse_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
+  void pack_forward_kspace_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
+  void unpack_forward_kspace_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
+  void pack_reverse_kspace_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
+  void unpack_reverse_kspace_kokkos(int, Kokkos::DualView &, int, DAT::tdual_int_2d &, int);
 
   // triclinic
 
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
new file mode 100644
index 0000000000..c11764640b
--- /dev/null
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
@@ -0,0 +1,72 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "comm.h"
+#include "rand_pool_wrap_kokkos.h"
+#include "lammps.h"
+#include "kokkos.h"
+#include "random_mars.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+RandPoolWrap::RandPoolWrap(int, LAMMPS *lmp) : Pointers(lmp)
+{
+  random_thr =  NULL;
+  nthreads = lmp->kokkos->num_threads;
+}
+
+/* ---------------------------------------------------------------------- */
+
+RandPoolWrap::~RandPoolWrap()
+{
+
+}
+
+void RandPoolWrap::destroy()
+{
+  if (random_thr) {
+    for (int i=1; i < nthreads; ++i)
+      delete random_thr[i];
+  
+    delete[] random_thr;
+    random_thr = NULL;
+  }
+}
+
+void RandPoolWrap::init(RanMars* random, int seed)
+{
+  // deallocate pool of RNGs
+  if (random_thr) {
+    for (int i=1; i < this->nthreads; ++i)
+      delete random_thr[i];
+  
+    delete[] random_thr;
+  }
+  
+  // allocate pool of RNGs
+  // generate a random number generator instance for
+  // all threads != 0. make sure we use unique seeds.
+  nthreads = lmp->kokkos->num_threads;
+  random_thr = new RanMars*[nthreads];
+  for (int tid = 1; tid < nthreads; ++tid) {
+    random_thr[tid] = new RanMars(lmp, seed + comm->me
+                                  + comm->nprocs*tid);
+  }
+
+  // to ensure full compatibility with the serial style
+  // we use the serial random number generator instance for thread 0
+  random_thr[0] = random;
+}
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h
new file mode 100644
index 0000000000..975ce0c89a
--- /dev/null
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.h
@@ -0,0 +1,83 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef RAND_POOL_WRAP_H
+#define RAND_POOL_WRAP_H
+
+#include "pointers.h"
+#include "kokkos_type.h"
+#include "random_mars.h"
+#include "error.h"
+
+namespace LAMMPS_NS {
+
+struct RandWrap {
+  class RanMars* rng;
+
+  KOKKOS_INLINE_FUNCTION
+  RandWrap() {
+    rng = NULL;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double drand() {
+    return rng->uniform();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double normal() {
+    return rng->gaussian();
+  }
+};
+
+class RandPoolWrap : protected Pointers {
+ public:
+  RandPoolWrap(int, class LAMMPS *);
+  ~RandPoolWrap();
+  void destroy();
+  void init(RanMars*, int);
+
+  KOKKOS_INLINE_FUNCTION
+  RandWrap get_state() const
+  {
+#ifdef KOKKOS_HAVE_CUDA
+    error->all(FLERR,"Cannot use Marsaglia RNG with GPUs");
+#endif
+
+    RandWrap rand_wrap;
+    int tid = 0;
+#ifndef KOKKOS_HAVE_CUDA
+    tid = LMPDeviceType::hardware_thread_id();
+#endif
+    rand_wrap.rng = random_thr[tid];
+    return rand_wrap;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void free_state(RandWrap) const
+  {
+
+  }
+
+ private:
+  class RanMars **random_thr;
+  int nthreads;
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index 6734d7fdd1..eed4272f23 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -54,10 +54,10 @@ int RegBlockKokkos::k_inside(double x, double y, double z) const
 }
 
 template
-void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::t_int_1d d_match_in)
+void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in)
 {
   groupbit = groupbit_in;
-  d_match = d_match_in;
+  d_match = k_match_in.template view();
 
   atomKK->sync(Device, X_MASK | MASK_MASK);
 
@@ -67,8 +67,9 @@ void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::t_int_1d
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this);
-  DeviceType::fence();
   copymode = 0;
+
+  k_match_in.template modify();
 }
 
 template
diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h
index f570e3ed33..532bc588e2 100644
--- a/src/KOKKOS/region_block_kokkos.h
+++ b/src/KOKKOS/region_block_kokkos.h
@@ -23,6 +23,7 @@ RegionStyle(block/kk/host,RegBlockKokkos)
 #define LMP_REGION_BLOCK_KOKKOS_H
 
 #include "region_block.h"
+#include "kokkos_base.h"
 #include "kokkos_type.h"
 
 namespace LAMMPS_NS {
@@ -30,7 +31,7 @@ namespace LAMMPS_NS {
 struct TagRegBlockMatchAll{};
 
 template
-class RegBlockKokkos : public RegBlock {
+class RegBlockKokkos : public RegBlock, public KokkosBase {
   friend class FixPour;
 
  public:
@@ -39,14 +40,14 @@ class RegBlockKokkos : public RegBlock {
 
   RegBlockKokkos(class LAMMPS *, int, char **);
   ~RegBlockKokkos();
-  void match_all_kokkos(int, DAT::t_int_1d);
+  void match_all_kokkos(int, DAT::tdual_int_1d);
 
   KOKKOS_INLINE_FUNCTION
   void operator()(TagRegBlockMatchAll, const int&) const;
 
  private:
   int groupbit;
-  DAT::t_int_1d d_match;
+  typename AT::t_int_1d d_match;
 
   typename AT::t_x_array_randomread x;
   typename AT::t_int_1d_randomread mask;
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
new file mode 100644
index 0000000000..7a80b262b7
--- /dev/null
+++ b/src/KOKKOS/sna_kokkos.h
@@ -0,0 +1,211 @@
+/* -*- c++ -*- -------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Christian Trott (SNL), Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#ifndef LMP_SNA_KOKKOS_H
+#define LMP_SNA_KOKKOS_H
+
+#include 
+#include 
+#include 
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct SNAKK_LOOPINDICES {
+  int j1, j2, j;
+};
+
+template
+class SNAKokkos {
+
+public:
+  typedef Kokkos::View t_sna_1i;
+  typedef Kokkos::View t_sna_1d;
+  typedef Kokkos::View t_sna_2d;
+  typedef Kokkos::View t_sna_3d;
+  typedef Kokkos::View > t_sna_3d_atomic;
+  typedef Kokkos::View t_sna_4d;
+  typedef Kokkos::View t_sna_3d3;
+  typedef Kokkos::View t_sna_5d;
+
+inline
+  SNAKokkos() {};
+  KOKKOS_INLINE_FUNCTION
+  SNAKokkos(const SNAKokkos& sna, const typename Kokkos::TeamPolicy::member_type& team);
+
+inline
+  SNAKokkos(double, int, int, int, double, int, int);
+
+  KOKKOS_INLINE_FUNCTION
+  ~SNAKokkos();
+
+inline
+  void build_indexlist(); // SNAKokkos()
+
+inline
+  void init();            //
+
+inline
+  T_INT size_team_scratch_arrays();
+
+inline
+  T_INT size_thread_scratch_arrays();
+
+  double memory_usage();
+
+  int ncoeff;
+
+  // functions for bispectrum coefficients
+
+  KOKKOS_INLINE_FUNCTION
+  void compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void compute_zi(const typename Kokkos::TeamPolicy::member_type& team);    // ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void compute_bi(const typename Kokkos::TeamPolicy::member_type& team);    // ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void copy_bi2bvec(const typename Kokkos::TeamPolicy::member_type& team); //ForceSNAP
+
+  // functions for derivatives
+
+  KOKKOS_INLINE_FUNCTION
+  void compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, double*, double, double); //ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void compute_dbidrj(const typename Kokkos::TeamPolicy::member_type& team); //ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  void copy_dbi2dbvec(const typename Kokkos::TeamPolicy::member_type& team); //ForceSNAP
+  KOKKOS_INLINE_FUNCTION
+  double compute_sfac(double, double); // add_uarraytot, compute_duarray
+  KOKKOS_INLINE_FUNCTION
+  double compute_dsfac(double, double); // compute_duarray
+
+#ifdef TIMING_INFO
+  double* timers;
+  timespec starttime, endtime;
+  int print;
+  int counter;
+#endif
+
+  //per sna class instance for OMP use
+
+
+  // Per InFlight Particle
+  t_sna_2d rij;
+  t_sna_1i inside;
+  t_sna_1d wj;
+  t_sna_1d rcutij;
+  int nmax;
+
+  void grow_rij(int);
+
+  int twojmax, diagonalstyle;
+  // Per InFlight Particle
+  t_sna_3d barray;
+  t_sna_3d uarraytot_r, uarraytot_i;
+  t_sna_3d_atomic uarraytot_r_a, uarraytot_i_a;
+  t_sna_5d zarray_r, zarray_i;
+
+  // Per InFlight Interaction
+  t_sna_3d uarray_r, uarray_i;
+
+  Kokkos::View bvec;
+
+  // derivatives of data
+  Kokkos::View dbvec;
+  t_sna_4d duarray_r, duarray_i;
+  t_sna_4d dbarray;
+
+private:
+  double rmin0, rfac0;
+
+  //use indexlist instead of loops, constructor generates these
+  // Same accross all SNAKokkos
+  Kokkos::View idxj,idxj_full;
+  int idxj_max,idxj_full_max;
+  // data for bispectrum coefficients
+
+  // Same accross all SNAKokkos
+  t_sna_5d cgarray;
+  t_sna_2d rootpqarray;
+
+
+  static const int nmaxfactorial = 167;
+  KOKKOS_INLINE_FUNCTION
+  double factorial(int);
+
+  KOKKOS_INLINE_FUNCTION
+  void create_team_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team); // SNAKokkos()
+  KOKKOS_INLINE_FUNCTION
+  void create_thread_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team); // SNAKokkos()
+
+inline
+  void init_clebsch_gordan(); // init()
+
+inline
+  void init_rootpqarray();    // init()
+  KOKKOS_INLINE_FUNCTION
+  void zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team);      // compute_ui
+  KOKKOS_INLINE_FUNCTION
+  void addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double); // compute_ui
+  KOKKOS_INLINE_FUNCTION
+  void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double, double, double); // compute_ui
+
+  KOKKOS_INLINE_FUNCTION
+  void compute_uarray(const typename Kokkos::TeamPolicy::member_type& team,
+                      double, double, double,
+                      double, double); // compute_ui
+  KOKKOS_INLINE_FUNCTION
+  double deltacg(int, int, int);  // init_clebsch_gordan
+
+inline
+  int compute_ncoeff();           // SNAKokkos()
+  KOKKOS_INLINE_FUNCTION
+  void compute_duarray(const typename Kokkos::TeamPolicy::member_type& team,
+                       double, double, double, // compute_duidrj
+                       double, double, double, double, double);
+
+  // if number of atoms are small use per atom arrays
+  // for twojmax arrays, rij, inside, bvec
+  // this will increase the memory footprint considerably,
+  // but allows parallel filling and reuse of these arrays
+  int use_shared_arrays;
+
+  // Sets the style for the switching function
+  // 0 = none
+  // 1 = cosine
+  int switch_flag;
+
+  // Self-weight
+  double wself;
+
+  int bzero_flag; // 1 if bzero subtracted from barray
+  Kokkos::View bzero; // array of B values for isolated atoms
+};
+
+}
+
+#include "sna_kokkos_impl.h"
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid argument to factorial %d
+
+N must be >= 0 and <= 167, otherwise the factorial result is too
+large.
+
+*/
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
new file mode 100644
index 0000000000..086802573d
--- /dev/null
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -0,0 +1,1289 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Christian Trott (SNL), Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "sna_kokkos.h"
+#include 
+#include 
+#include 
+
+using namespace LAMMPS_NS;
+
+static const double MY_PI  = 3.14159265358979323846; // pi
+
+template
+inline
+SNAKokkos::SNAKokkos(double rfac0_in,
+         int twojmax_in, int diagonalstyle_in, int use_shared_arrays_in,
+         double rmin0_in, int switch_flag_in, int bzero_flag_in) 
+{
+  wself = 1.0;
+  
+  use_shared_arrays = use_shared_arrays_in;
+  rfac0 = rfac0_in;
+  rmin0 = rmin0_in;
+  switch_flag = switch_flag_in;
+  bzero_flag = bzero_flag_in;
+
+  twojmax = twojmax_in;
+  diagonalstyle = diagonalstyle_in;
+
+  ncoeff = compute_ncoeff();
+
+  //create_twojmax_arrays();
+
+  nmax = 0;
+  
+  build_indexlist();
+
+  int jdim = twojmax + 1;
+
+  cgarray = t_sna_5d("SNAKokkos::cgarray",jdim,jdim,jdim,jdim,jdim);
+  rootpqarray = t_sna_2d("SNAKokkos::rootpqarray",jdim+1,jdim+1);
+
+  if (bzero_flag) {
+    bzero = Kokkos::View("sna:bzero",jdim);
+    auto h_bzero = Kokkos::create_mirror_view(bzero);
+
+    double www = wself*wself*wself;
+    for(int j = 0; j <= twojmax; j++)
+      h_bzero[j] = www*(j+1);
+    Kokkos::deep_copy(bzero,h_bzero);
+  }
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+SNAKokkos::SNAKokkos(const SNAKokkos& sna, const typename Kokkos::TeamPolicy::member_type& team) {
+  wself = sna.wself;
+
+  use_shared_arrays = sna.use_shared_arrays;
+  rfac0 = sna.rfac0;
+  rmin0 = sna.rmin0;
+  switch_flag = sna.switch_flag;
+  bzero_flag = sna.bzero_flag;
+
+  twojmax = sna.twojmax;
+  diagonalstyle = sna.diagonalstyle;
+
+  ncoeff = sna.ncoeff;
+  nmax = sna.nmax;
+  idxj = sna.idxj;
+  idxj_max = sna.idxj_max;
+  idxj_full = sna.idxj_full;
+  idxj_full_max = sna.idxj_full_max;
+  cgarray = sna.cgarray;
+  rootpqarray = sna.rootpqarray;
+  bzero = sna.bzero;
+  create_team_scratch_arrays(team);
+  create_thread_scratch_arrays(team);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+SNAKokkos::~SNAKokkos()
+{
+}
+
+template
+inline
+void SNAKokkos::build_indexlist()
+{
+  if(diagonalstyle == 3) {
+    int idxj_count = 0;
+    int idxj_full_count = 0;
+
+    for(int j1 = 0; j1 <= twojmax; j1++)
+      for(int j2 = 0; j2 <= j1; j2++)
+        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+          if (j >= j1) idxj_count++;
+          idxj_full_count++;
+        }
+
+    // indexList can be changed here
+
+    idxj = Kokkos::View("SNAKokkos::idxj",idxj_count);
+    idxj_full = Kokkos::View("SNAKokkos::idxj_full",idxj_full_count);
+    auto h_idxj = Kokkos::create_mirror_view(idxj);
+    auto h_idxj_full = Kokkos::create_mirror_view(idxj_full);
+
+    idxj_max = idxj_count;
+    idxj_full_max = idxj_full_count;
+
+    idxj_count = 0;
+    idxj_full_count = 0;
+
+    for(int j1 = 0; j1 <= twojmax; j1++)
+      for(int j2 = 0; j2 <= j1; j2++)
+        for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
+          if (j >= j1) {
+            h_idxj[idxj_count].j1 = j1;
+            h_idxj[idxj_count].j2 = j2;
+            h_idxj[idxj_count].j = j;
+            idxj_count++;
+          }
+          h_idxj_full[idxj_full_count].j1 = j1;
+          h_idxj_full[idxj_full_count].j2 = j2;
+          h_idxj_full[idxj_full_count].j = j;
+          idxj_full_count++;
+        }
+    Kokkos::deep_copy(idxj,h_idxj);
+    Kokkos::deep_copy(idxj_full,h_idxj_full);
+
+  }
+
+}
+/* ---------------------------------------------------------------------- */
+
+template
+inline
+void SNAKokkos::init()
+{
+  init_clebsch_gordan();
+  init_rootpqarray();
+}
+
+template
+inline
+void SNAKokkos::grow_rij(int newnmax)
+{
+  if(newnmax <= nmax) return;
+  nmax = newnmax;
+}
+/* ----------------------------------------------------------------------
+   compute Ui by summing over neighbors j
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int jnum)
+{
+  double rsq, r, x, y, z, z0, theta0;
+
+  // utot(j,ma,mb) = 0 for all j,ma,ma
+  // utot(j,ma,ma) = 1 for all j,ma
+  // for j in neighbors of i:
+  //   compute r0 = (x,y,z,z0)
+  //   utot(j,ma,mb) += u(r0;j,ma,mb) for all j,ma,mb
+
+  if(team.team_rank() == 0) {
+    zero_uarraytot(team);
+    //Kokkos::single(Kokkos::PerThread(team), [&] (){
+    addself_uarraytot(team,wself);
+    //});
+  }
+  team.team_barrier();
+
+  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,jnum),
+      [&] (const int& j) {
+  //for(int j = 0; j < jnum; j++) {
+    x = rij(j,0);
+    y = rij(j,1);
+    z = rij(j,2);
+    rsq = x * x + y * y + z * z;
+    r = sqrt(rsq);
+
+    theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij[j] - rmin0);
+    //    theta0 = (r - rmin0) * rscale0;
+    z0 = r / tan(theta0);
+
+    compute_uarray(team,x, y, z, z0, r);
+    //Kokkos::single(Kokkos::PerThread(team), [&] (){
+    add_uarraytot(team,r, wj[j], rcutij[j]);
+    //});
+  });
+
+}
+
+/* ----------------------------------------------------------------------
+   compute Zi by summing over products of Ui
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::member_type& team)
+{
+  // for j1 = 0,...,twojmax
+  //   for j2 = 0,twojmax
+  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
+  //        for ma = 0,...,j
+  //          for mb = 0,...,jmid
+  //            z(j1,j2,j,ma,mb) = 0
+  //            for ma1 = Max(0,ma+(j1-j2-j)/2),Min(j1,ma+(j1+j2-j)/2)
+  //              sumb1 = 0
+  //              ma2 = ma-ma1+(j1+j2-j)/2;
+  //              for mb1 = Max(0,mb+(j1-j2-j)/2),Min(j1,mb+(j1+j2-j)/2)
+  //                mb2 = mb-mb1+(j1+j2-j)/2;
+  //                sumb1 += cg(j1,mb1,j2,mb2,j) *
+  //                  u(j1,ma1,mb1) * u(j2,ma2,mb2)
+  //              z(j1,j2,j,ma,mb) += sumb1*cg(j1,ma1,j2,ma2,j)
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &starttime);
+#endif
+
+  // compute_dbidrj() requires full j1/j2/j chunk of z elements
+  // use zarray j1/j2 symmetry
+
+  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxj_full_max),
+      [&] (const int& idx) {
+    const int j1 = idxj_full(idx).j1;
+    const int j2 = idxj_full(idx).j2;
+    const int j =  idxj_full(idx).j;
+
+    const int bound = (j+2)/2;
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+1)*bound),
+        [&] (const int mbma ) {
+	//for(int mb = 0; 2*mb <= j; mb++)
+	  //for(int ma = 0; ma <= j; ma++) {
+      const int ma = mbma%(j+1);
+      const int mb = mbma/(j+1);
+
+	    //zarray_r(j1,j2,j,ma,mb) = 0.0;
+	    //zarray_i(j1,j2,j,ma,mb) = 0.0;
+      double z_r = 0.0;
+      double z_i = 0.0;
+
+	    for(int ma1 = MAX(0, (2 * ma - j - j2 + j1) / 2);
+		ma1 <= MIN(j1, (2 * ma - j + j2 + j1) / 2); ma1++) {
+	      double sumb1_r = 0.0;
+	      double sumb1_i = 0.0;
+
+	      const int ma2 = (2 * ma - j - (2 * ma1 - j1) + j2) / 2;
+
+	      for(int mb1  = MAX( 0, (2 * mb - j - j2 + j1) / 2);
+                mb1 <= MIN(j1, (2 * mb - j + j2 + j1) / 2); mb1++) {
+
+		const int mb2 = (2 * mb - j - (2 * mb1 - j1) + j2) / 2;
+    const double cga = cgarray(j1,j2,j,mb1,mb2);
+    const double uat1_r = uarraytot_r(j1,ma1,mb1);
+    const double uat1_i = uarraytot_i(j1,ma1,mb1);
+    const double uat2_r = uarraytot_r(j2,ma2,mb2);
+    const double uat2_i = uarraytot_i(j2,ma2,mb2);
+    sumb1_r += cga * (uat1_r * uat2_r - uat1_i * uat2_i);
+    sumb1_i += cga * (uat1_r * uat2_i + uat1_i * uat2_r);
+		/*sumb1_r += cgarray(j1,j2,j,mb1,mb2) *
+		  (uarraytot_r(j1,ma1,mb1) * uarraytot_r(j2,ma2,mb2) -
+		   uarraytot_i(j1,ma1,mb1) * uarraytot_i(j2,ma2,mb2));
+		sumb1_i += cgarray(j1,j2,j,mb1,mb2) *
+		  (uarraytot_r(j1,ma1,mb1) * uarraytot_i(j2,ma2,mb2) +
+		   uarraytot_i(j1,ma1,mb1) * uarraytot_r(j2,ma2,mb2));*/
+	      } // end loop over mb1
+
+        const double cga = cgarray(j1,j2,j,ma1,ma2);
+	      z_r += sumb1_r * cga;//rray(j1,j2,j,ma1,ma2);
+	      z_i += sumb1_i * cga;//rray(j1,j2,j,ma1,ma2);
+	    } // end loop over ma1
+      zarray_r(j1,j2,j,mb,ma) = z_r;
+	    zarray_i(j1,j2,j,mb,ma) = z_i;
+	  }); // end loop over ma, mb
+    //  }
+    //}
+  });
+      //} // end loop over j
+    //} // end loop over j1, j2
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &endtime);
+  timers[1] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
+                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
+#endif
+}
+
+
+/* ----------------------------------------------------------------------
+   compute Bi by summing conj(Ui)*Zi
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::member_type& team)
+{
+  // for j1 = 0,...,twojmax
+  //   for j2 = 0,twojmax
+  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
+  //        b(j1,j2,j) = 0
+  //        for mb = 0,...,jmid
+  //          for ma = 0,...,j
+  //            b(j1,j2,j) +=
+  //              2*Conj(u(j,ma,mb))*z(j1,j2,j,ma,mb)
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &starttime);
+#endif
+
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
+      [&] (const int& idx) {
+    const int j1 = idxj(idx).j1;
+    const int j2 = idxj(idx).j2;
+    const int j =  idxj(idx).j;
+    double b_j1_j2_j = 0.0;
+
+    for(int mb = 0; 2*mb < j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+        b_j1_j2_j +=
+          uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
+          uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma);
+      } // end loop over ma, mb
+
+    // For j even, special treatment for middle column
+
+    if (j%2 == 0) {
+      const int mb = j/2;
+      for(int ma = 0; ma < mb; ma++) {
+        b_j1_j2_j +=
+          uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
+          uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma);
+      }
+
+      const int ma = mb;
+      b_j1_j2_j +=
+        (uarraytot_r(j,ma,mb) * zarray_r(j1,j2,j,mb,ma) +
+         uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma))*0.5;
+    }
+
+    b_j1_j2_j *= 2.0;
+    if (bzero_flag)
+      b_j1_j2_j -= bzero[j];
+
+    barray(j1,j2,j) = b_j1_j2_j;
+  });
+      //} // end loop over j
+    //} // end loop over j1, j2
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &endtime);
+  timers[2] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
+                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
+#endif
+
+}
+
+/* ----------------------------------------------------------------------
+   copy Bi derivatives into a vector
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::copy_bi2bvec(const typename Kokkos::TeamPolicy::member_type& team)
+{
+ /* int ncount, j1, j2, j;
+
+  ncount = 0;
+
+  for(j1 = 0; j1 <= twojmax; j1++) {
+      for(j2 = 0; j2 <= j1; j2++)
+        for(j = abs(j1 - j2);
+            j <= MIN(twojmax, j1 + j2); j += 2)
+            if (j >= j1) {*/
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
+          [&] (const int& JJ) {
+  //for(int JJ = 0; JJ < idxj_max; JJ++) {
+    const int j1 = idxj[JJ].j1;
+    const int j2 = idxj[JJ].j2;
+    const int j =  idxj[JJ].j;
+    bvec(JJ) = barray(j1,j2,j);
+    //ncount++;
+  });
+}
+
+/* ----------------------------------------------------------------------
+   calculate derivative of Ui w.r.t. atom j
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team,
+                         double* rij, double wj, double rcut)
+{
+  double rsq, r, x, y, z, z0, theta0, cs, sn;
+  double dz0dr;
+
+  x = rij[0];
+  y = rij[1];
+  z = rij[2];
+  rsq = x * x + y * y + z * z;
+  r = sqrt(rsq);
+  double rscale0 = rfac0 * MY_PI / (rcut - rmin0);
+  theta0 = (r - rmin0) * rscale0;
+  cs = cos(theta0);
+  sn = sin(theta0);
+  z0 = r * cs / sn;
+  dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &starttime);
+#endif
+
+  compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut);
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &endtime);
+  timers[3] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
+                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
+#endif
+
+}
+
+/* ----------------------------------------------------------------------
+   calculate derivative of Bi w.r.t. atom j
+   variant using indexlist for j1,j2,j
+   variant using symmetry relation
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_dbidrj(const typename Kokkos::TeamPolicy::member_type& team)
+{
+  // for j1 = 0,...,twojmax
+  //   for j2 = 0,twojmax
+  //     for j = |j1-j2|,Min(twojmax,j1+j2),2
+  //        zdb = 0
+  //        for mb = 0,...,jmid
+  //          for ma = 0,...,j
+  //            zdb +=
+  //              Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
+  //        dbdr(j1,j2,j) += 2*zdb
+  //        zdb = 0
+  //        for mb1 = 0,...,j1mid
+  //          for ma1 = 0,...,j1
+  //            zdb +=
+  //              Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)
+  //        dbdr(j1,j2,j) += 2*zdb*(j+1)/(j1+1)
+  //        zdb = 0
+  //        for mb2 = 0,...,j2mid
+  //          for ma2 = 0,...,j2
+  //            zdb +=
+  //              Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2)
+  //        dbdr(j1,j2,j) += 2*zdb*(j+1)/(j2+1)
+
+  double* dudr_r, *dudr_i;
+  double jjjmambzarray_r;
+  double jjjmambzarray_i;
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &starttime);
+#endif
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
+          [&] (const int& JJ) {
+  //for(int JJ = 0; JJ < idxj_max; JJ++) {
+    const int j1 = idxj[JJ].j1;
+    const int j2 = idxj[JJ].j2;
+    const int j = idxj[JJ].j;
+
+//    dbdr = &dbarray(j1,j2,j,0);
+//    dbdr[0] = 0.0;
+//    dbdr[1] = 0.0;
+//    dbdr[2] = 0.0;
+
+    t_scalar3 dbdr,sumzdu_r;
+    // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
+
+    // use zarray j1/j2 symmetry (optional)
+
+    int j_,j1_,j2_;
+    if (j1 >= j2) {
+      //jjjzarray_r = &zarray_r(j1,j2,j);
+      //jjjzarray_i = &zarray_i(j1,j2,j);
+      j1_ = j1;
+      j2_ = j2;
+      j_ = j;
+    } else {
+      j1_ = j2;
+      j2_ = j1;
+      j_ = j;
+      //jjjzarray_r = &zarray_r(j2,j1,j);
+      //jjjzarray_i = &zarray_i(j2,j1,j);
+    }
+
+    for(int mb = 0; 2*mb < j; mb++)
+      for(int ma = 0; ma <= j; ma++) {
+
+        dudr_r = &duarray_r(j,mb,ma,0);
+        dudr_i = &duarray_i(j,mb,ma,0);
+        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb,ma);
+        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb,ma);
+        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
+        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
+        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+
+      } //end loop over ma mb
+
+    // For j even, handle middle column
+
+    if (j%2 == 0) {
+      int mb = j/2;
+      for(int ma = 0; ma <= mb; ma++) {
+        dudr_r = &duarray_r(j,mb,ma,0);
+        dudr_i = &duarray_i(j,mb,ma,0);
+        const double factor = ma==mb?0.5:1.0;
+        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb,ma) * factor;
+        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb,ma) * factor;
+        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
+        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
+        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      }
+    } // end if jeven
+
+      dbdr += 2.0*sumzdu_r;
+
+    // Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)
+
+    double j1fac = (j+1)/(j1+1.0);
+
+    sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0;
+
+    // use zarray j1/j2 symmetry (optional)
+
+    if (j >= j2) {
+      j1_ = j;
+      j2_ = j2;
+      j_ = j1;
+
+      //jjjzarray_r = zarray_r(j,j2,j1);
+      //jjjzarray_i = zarray_i(j,j2,j1);
+    } else {
+      j1_ = j2;
+      j2_ = j;
+      j_ = j1;
+      //jjjzarray_r = zarray_r(j2,j,j1);
+      //jjjzarray_i = zarray_i(j2,j,j1);
+    }
+
+    for(int mb1 = 0; 2*mb1 < j1; mb1++)
+      for(int ma1 = 0; ma1 <= j1; ma1++) {
+
+        dudr_r = &duarray_r(j1,mb1,ma1,0);
+        dudr_i = &duarray_i(j1,mb1,ma1,0);
+        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb1,ma1);
+        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb1,ma1);
+        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
+        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
+        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      } //end loop over ma1 mb1
+
+    // For j1 even, handle middle column
+
+    if (j1%2 == 0) {
+      const int mb1 = j1/2;
+      for(int ma1 = 0; ma1 <= mb1; ma1++) {
+        dudr_r = &duarray_r(j1,mb1,ma1,0);
+        dudr_i = &duarray_i(j1,mb1,ma1,0);
+        const double factor = ma1==mb1?0.5:1.0;
+        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb1,ma1) * factor;
+        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb1,ma1) * factor;
+        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
+        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
+        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      }
+    } // end if j1even
+
+      dbdr += 2.0*sumzdu_r*j1fac;
+
+    // Sum over Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2)
+
+    double j2fac = (j+1)/(j2+1.0);
+
+    sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0;
+
+    // use zarray j1/j2 symmetry (optional)
+
+    if (j1 >= j) {
+      j1_ = j1;
+      j2_ = j;
+      j_ = j2;
+      //jjjzarray_r = zarray_r(j1,j,j2);
+      //jjjzarray_i = zarray_i(j1,j,j2);
+    } else {
+      j1_ = j;
+      j2_ = j1;
+      j_ = j2;
+      //jjjzarray_r = zarray_r(j,j1,j2);
+      //jjjzarray_i = zarray_i(j,j1,j2);
+    }
+
+    for(int mb2 = 0; 2*mb2 < j2; mb2++)
+      for(int ma2 = 0; ma2 <= j2; ma2++) {
+
+        dudr_r = &duarray_r(j2,mb2,ma2,0);
+        dudr_i = &duarray_i(j2,mb2,ma2,0);
+        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb2,ma2);
+        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb2,ma2);
+        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
+        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
+        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      } //end loop over ma2 mb2
+
+    // For j2 even, handle middle column
+
+    if (j2%2 == 0) {
+      const int mb2 = j2/2;
+      for(int ma2 = 0; ma2 <= mb2; ma2++) {
+        dudr_r = &duarray_r(j2,mb2,ma2,0);
+        dudr_i = &duarray_i(j2,mb2,ma2,0);
+        const double factor = ma2==mb2?0.5:1.0;
+        jjjmambzarray_r = zarray_r(j1_,j2_,j_,mb2,ma2) * factor;
+        jjjmambzarray_i = zarray_i(j1_,j2_,j_,mb2,ma2) * factor;
+        sumzdu_r.x += (dudr_r[0] * jjjmambzarray_r + dudr_i[0] * jjjmambzarray_i);
+        sumzdu_r.y += (dudr_r[1] * jjjmambzarray_r + dudr_i[1] * jjjmambzarray_i);
+        sumzdu_r.z += (dudr_r[2] * jjjmambzarray_r + dudr_i[2] * jjjmambzarray_i);
+      }
+    } // end if j2even
+
+    dbdr += 2.0*sumzdu_r*j2fac;
+    dbarray(j1,j2,j,0) = dbdr.x;
+    dbarray(j1,j2,j,1) = dbdr.y;
+    dbarray(j1,j2,j,2) = dbdr.z;
+  }); //end loop over j1 j2 j
+
+#ifdef TIMING_INFO
+  clock_gettime(CLOCK_REALTIME, &endtime);
+  timers[4] += (endtime.tv_sec - starttime.tv_sec + 1.0 *
+                (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
+#endif
+
+}
+
+/* ----------------------------------------------------------------------
+   copy Bi derivatives into a vector
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::copy_dbi2dbvec(const typename Kokkos::TeamPolicy::member_type& team)
+{
+ /* int ncount, j1, j2, j;
+
+  ncount = 0;
+
+  for(j1 = 0; j1 <= twojmax; j1++) {
+      for(j2 = 0; j2 <= j1; j2++)
+        for(j = abs(j1 - j2);
+            j <= MIN(twojmax, j1 + j2); j += 2)
+	  if (j >= j1) {*/
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxj_max),
+          [&] (const int& JJ) {
+  //for(int JJ = 0; JJ < idxj_max; JJ++) {
+    const int j1 = idxj[JJ].j1;
+    const int j2 = idxj[JJ].j2;
+    const int j = idxj[JJ].j;
+    dbvec(JJ,0) = dbarray(j1,j2,j,0);
+    dbvec(JJ,1) = dbarray(j1,j2,j,1);
+    dbvec(JJ,2) = dbarray(j1,j2,j,2);
+    //ncount++;
+  });
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team)
+{
+  {
+    double* const ptr = uarraytot_r.data();
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,uarraytot_r.span()),
+        [&] (const int& i) {
+      ptr[i] = 0.0;
+    });
+  }
+  {
+    double* const ptr = uarraytot_i.data();
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,uarraytot_r.span()),
+        [&] (const int& i) {
+      ptr[i] = 0.0;
+    });
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double wself_in)
+{
+  //for (int j = 0; j <= twojmax; j++)
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1),
+    [&] (const int& j) {
+    for (int ma = 0; ma <= j; ma++) {
+      uarraytot_r(j,ma,ma) = wself_in;
+      uarraytot_i(j,ma,ma) = 0.0;
+    }
+  });
+}
+
+/* ----------------------------------------------------------------------
+   add Wigner U-functions for one neighbor to the total
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double r, double wj, double rcut)
+{
+  const double sfac = compute_sfac(r, rcut) * wj;
+
+/*
+  for (int j = 0; j <= twojmax; j++)
+    for (int ma = 0; ma <= j; ma++)
+      for (int mb = 0; mb <= j; mb++) {
+        uarraytot_r_a(j,ma,mb) +=
+          sfac * uarray_r(j,ma,mb);
+        uarraytot_i_a(j,ma,mb) +=
+          sfac * uarray_i(j,ma,mb);
+      }*/
+  const double* const ptr_r = uarray_r.data();
+  const double* const ptr_i = uarray_i.data();
+  double* const ptrtot_r = uarraytot_r.data();
+  double* const ptrtot_i = uarraytot_i.data();
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,uarraytot_r.span()),
+      [&] (const int& i) {
+    Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]);
+    Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]);
+  });
+}
+
+/* ----------------------------------------------------------------------
+   compute Wigner U-functions for one neighbor
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::member_type& team,
+                         double x, double y, double z,
+                         double z0, double r)
+{
+  double r0inv;
+  double a_r, b_r, a_i, b_i;
+  double rootpq;
+
+  // compute Cayley-Klein parameters for unit quaternion
+
+  r0inv = 1.0 / sqrt(r * r + z0 * z0);
+  a_r = r0inv * z0;
+  a_i = -r0inv * z;
+  b_r = r0inv * y;
+  b_i = -r0inv * x;
+
+  // VMK Section 4.8.2
+
+  uarray_r(0,0,0) = 1.0;
+  uarray_i(0,0,0) = 0.0;
+
+  for (int j = 1; j <= twojmax; j++) {
+
+    // fill in left side of matrix layer from previous layer
+
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
+        [&] (const int& mb) {
+      //const int mb = 2*mb_2;
+    //for (int mb = 0; 2*mb <= j; mb++) {
+      uarray_r(j,0,mb) = 0.0;
+      uarray_i(j,0,mb) = 0.0;
+
+      for (int ma = 0; ma < j; ma++) {
+	rootpq = rootpqarray(j - ma,j - mb);
+        uarray_r(j,ma,mb) +=
+          rootpq *
+          (a_r * uarray_r(j - 1,ma,mb) +
+	   a_i * uarray_i(j - 1,ma,mb));
+        uarray_i(j,ma,mb) +=
+          rootpq *
+          (a_r * uarray_i(j - 1,ma,mb) -
+	   a_i * uarray_r(j - 1,ma,mb));
+
+	rootpq = rootpqarray(ma + 1,j - mb);
+        uarray_r(j,ma + 1,mb) =
+          -rootpq *
+          (b_r * uarray_r(j - 1,ma,mb) +
+	   b_i * uarray_i(j - 1,ma,mb));
+        uarray_i(j,ma + 1,mb) =
+          -rootpq *
+          (b_r * uarray_i(j - 1,ma,mb) -
+	   b_i * uarray_r(j - 1,ma,mb));
+      }
+    });
+
+    // copy left side to right side with inversion symmetry VMK 4.4(2)
+    // u[ma-j,mb-j] = (-1)^(ma-mb)*Conj([u[ma,mb))
+
+    //int mbpar = -1;
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
+        [&] (const int& mb) {
+//    for (int mb = 0; 2*mb <= j; mb++) {
+      int mbpar = (mb)%2==0?1:-1;
+      int mapar = -mbpar;
+      for (int ma = 0; ma <= j; ma++) {
+    	mapar = -mapar;
+    	if (mapar == 1) {
+    	  uarray_r(j,j-ma,j-mb) = uarray_r(j,ma,mb);
+    	  uarray_i(j,j-ma,j-mb) = -uarray_i(j,ma,mb);
+    	} else {
+    	  uarray_r(j,j-ma,j-mb) = -uarray_r(j,ma,mb);
+    	  uarray_i(j,j-ma,j-mb) = uarray_i(j,ma,mb);
+    	}
+    	//OK
+    	//printf("%lf %lf %lf %lf %lf %lf %lf SNAP-COMPARE: UARRAY\n",x,y,z,z0,r,uarray_r(j,ma,mb),uarray_i(j,ma,mb));
+      }
+    });
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   compute derivatives of Wigner U-functions for one neighbor
+   see comments in compute_uarray()
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::member_type& team,
+                          double x, double y, double z,
+                          double z0, double r, double dz0dr,
+			  double wj, double rcut)
+{
+  double r0inv;
+  double a_r, a_i, b_r, b_i;
+  double da_r[3], da_i[3], db_r[3], db_i[3];
+  double dz0[3], dr0inv[3], dr0invdr;
+  double rootpq;
+
+  double rinv = 1.0 / r;
+  double ux = x * rinv;
+  double uy = y * rinv;
+  double uz = z * rinv;
+
+  r0inv = 1.0 / sqrt(r * r + z0 * z0);
+  a_r = z0 * r0inv;
+  a_i = -z * r0inv;
+  b_r = y * r0inv;
+  b_i = -x * r0inv;
+
+  dr0invdr = -pow(r0inv, 3.0) * (r + z0 * dz0dr);
+
+  dr0inv[0] = dr0invdr * ux;
+  dr0inv[1] = dr0invdr * uy;
+  dr0inv[2] = dr0invdr * uz;
+
+  dz0[0] = dz0dr * ux;
+  dz0[1] = dz0dr * uy;
+  dz0[2] = dz0dr * uz;
+
+  for (int k = 0; k < 3; k++) {
+    da_r[k] = dz0[k] * r0inv + z0 * dr0inv[k];
+    da_i[k] = -z * dr0inv[k];
+  }
+
+  da_i[2] += -r0inv;
+
+  for (int k = 0; k < 3; k++) {
+    db_r[k] = y * dr0inv[k];
+    db_i[k] = -x * dr0inv[k];
+  }
+
+  db_i[0] += -r0inv;
+  db_r[1] += r0inv;
+
+  uarray_r(0,0,0) = 1.0;
+  duarray_r(0,0,0,0) = 0.0;
+  duarray_r(0,0,0,1) = 0.0;
+  duarray_r(0,0,0,2) = 0.0;
+  uarray_i(0,0,0) = 0.0;
+  duarray_i(0,0,0,0) = 0.0;
+  duarray_i(0,0,0,1) = 0.0;
+  duarray_i(0,0,0,2) = 0.0;
+
+  for (int j = 1; j <= twojmax; j++) {
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
+        [&] (const int& mb) {
+
+    //for (int mb = 0; 2*mb <= j; mb++) {
+      uarray_r(j,0,mb) = 0.0;
+      duarray_r(j,mb,0,0) = 0.0;
+      duarray_r(j,mb,0,1) = 0.0;
+      duarray_r(j,mb,0,2) = 0.0;
+      uarray_i(j,0,mb) = 0.0;
+      duarray_i(j,mb,0,0) = 0.0;
+      duarray_i(j,mb,0,1) = 0.0;
+      duarray_i(j,mb,0,2) = 0.0;
+
+      for (int ma = 0; ma < j; ma++) {
+        rootpq = rootpqarray(j - ma,j - mb);
+        uarray_r(j,ma,mb) += rootpq *
+                               (a_r *  uarray_r(j - 1,ma,mb) +
+                                a_i *  uarray_i(j - 1,ma,mb));
+        uarray_i(j,ma,mb) += rootpq *
+                               (a_r *  uarray_i(j - 1,ma,mb) -
+                                a_i *  uarray_r(j - 1,ma,mb));
+
+        for (int k = 0; k < 3; k++) {
+          duarray_r(j,mb,ma,k) +=
+            rootpq * (da_r[k] * uarray_r(j - 1,ma,mb) +
+                      da_i[k] * uarray_i(j - 1,ma,mb) +
+                      a_r * duarray_r(j - 1,mb,ma,k) +
+                      a_i * duarray_i(j - 1,mb,ma,k));
+          duarray_i(j,mb,ma,k) +=
+            rootpq * (da_r[k] * uarray_i(j - 1,ma,mb) -
+                      da_i[k] * uarray_r(j - 1,ma,mb) +
+                      a_r * duarray_i(j - 1,mb,ma,k) -
+                      a_i * duarray_r(j - 1,mb,ma,k));
+        }
+
+	rootpq = rootpqarray(ma + 1,j - mb);
+        uarray_r(j,ma + 1,mb) =
+          -rootpq * (b_r *  uarray_r(j - 1,ma,mb) +
+                     b_i *  uarray_i(j - 1,ma,mb));
+        uarray_i(j,ma + 1,mb) =
+          -rootpq * (b_r *  uarray_i(j - 1,ma,mb) -
+                     b_i *  uarray_r(j - 1,ma,mb));
+
+        for (int k = 0; k < 3; k++) {
+          duarray_r(j,mb,ma + 1,k) =
+            -rootpq * (db_r[k] * uarray_r(j - 1,ma,mb) +
+                       db_i[k] * uarray_i(j - 1,ma,mb) +
+                       b_r * duarray_r(j - 1,mb,ma,k) +
+                       b_i * duarray_i(j - 1,mb,ma,k));
+          duarray_i(j,mb,ma + 1,k) =
+            -rootpq * (db_r[k] * uarray_i(j - 1,ma,mb) -
+                       db_i[k] * uarray_r(j - 1,ma,mb) +
+                       b_r * duarray_i(j - 1,mb,ma,k) -
+                       b_i * duarray_r(j - 1,mb,ma,k));
+        }
+      }
+    });
+
+    //int mbpar = -1;
+    Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,(j+2)/2),
+        [&] (const int& mb) {
+//    for (int mb = 0; 2*mb <= j; mb++) {
+      int mbpar = (mb)%2==0?1:-1;
+      int mapar = -mbpar;
+      for (int ma = 0; ma <= j; ma++) {
+    	mapar = -mapar;
+    	if (mapar == 1) {
+    	  uarray_r(j,j-ma,j-mb) = uarray_r(j,ma,mb);
+    	  uarray_i(j,j-ma,j-mb) = -uarray_i(j,ma,mb);
+    	  for (int k = 0; k < 3; k++) {
+    	    duarray_r(j,j-mb,j-ma,k) = duarray_r(j,mb,ma,k);
+    	    duarray_i(j,j-mb,j-ma,k) = -duarray_i(j,mb,ma,k);
+    	  }
+    	} else {
+    	  uarray_r(j,j-ma,j-mb) = -uarray_r(j,ma,mb);
+    	  uarray_i(j,j-ma,j-mb) = uarray_i(j,ma,mb);
+    	  for (int k = 0; k < 3; k++) {
+    	    duarray_r(j,j-mb,j-ma,k) = -duarray_r(j,mb,ma,k);
+    	    duarray_i(j,j-mb,j-ma,k) = duarray_i(j,mb,ma,k);
+    	  }
+    	}
+      }
+    });
+  }
+
+  double sfac = compute_sfac(r, rcut);
+  double dsfac = compute_dsfac(r, rcut);
+
+  sfac *= wj;
+  dsfac *= wj;
+
+  for (int j = 0; j <= twojmax; j++)
+    for (int mb = 0; mb <= j; mb++) 
+      for (int ma = 0; ma <= j; ma++) {
+        duarray_r(j,mb,ma,0) = dsfac * uarray_r(j,ma,mb) * ux +
+                                  sfac * duarray_r(j,mb,ma,0);
+        duarray_i(j,mb,ma,0) = dsfac * uarray_i(j,ma,mb) * ux +
+                                  sfac * duarray_i(j,mb,ma,0);
+        duarray_r(j,mb,ma,1) = dsfac * uarray_r(j,ma,mb) * uy +
+                                  sfac * duarray_r(j,mb,ma,1);
+        duarray_i(j,mb,ma,1) = dsfac * uarray_i(j,ma,mb) * uy +
+                                  sfac * duarray_i(j,mb,ma,1);
+        duarray_r(j,mb,ma,2) = dsfac * uarray_r(j,ma,mb) * uz +
+                                  sfac * duarray_r(j,mb,ma,2);
+        duarray_i(j,mb,ma,2) = dsfac * uarray_i(j,ma,mb) * uz +
+                                  sfac * duarray_i(j,mb,ma,2);
+      }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::create_team_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team)
+{
+  int jdim = twojmax + 1;
+  uarraytot_r_a = uarraytot_r = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
+  uarraytot_i_a = uarraytot_i = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
+  zarray_r = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
+  zarray_i = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
+
+  rij = t_sna_2d(team.team_scratch(1),nmax,3);
+  rcutij = t_sna_1d(team.team_scratch(1),nmax);
+  wj = t_sna_1d(team.team_scratch(1),nmax);
+  inside = t_sna_1i(team.team_scratch(1),nmax);
+}
+
+
+template
+inline
+T_INT SNAKokkos::size_team_scratch_arrays() {
+  T_INT size = 0;
+  int jdim = twojmax + 1;
+
+  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_r_a
+  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_i_a
+  size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_r
+  size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_i
+
+  size += t_sna_2d::shmem_size(nmax,3); // rij
+  size += t_sna_1d::shmem_size(nmax); // rcutij
+  size += t_sna_1d::shmem_size(nmax); // wj
+  size += t_sna_1i::shmem_size(nmax); // inside
+
+  return size;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team)
+{
+  int jdim = twojmax + 1;
+  bvec = Kokkos::View(team.thread_scratch(1),ncoeff);
+  barray = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
+
+  dbvec = Kokkos::View(team.thread_scratch(1),ncoeff);
+  dbarray = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
+
+  uarray_r = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
+  uarray_i = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
+  duarray_r = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
+  duarray_i = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
+}
+
+template
+inline
+T_INT SNAKokkos::size_thread_scratch_arrays() {
+  T_INT size = 0;
+  int jdim = twojmax + 1;
+  size += Kokkos::View::shmem_size(ncoeff); // bvec
+  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray
+
+  size += Kokkos::View::shmem_size(ncoeff); // dbvec
+  size += t_sna_4d::shmem_size(jdim,jdim,jdim); // dbarray
+
+  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarray_r
+  size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarray_i
+  size += t_sna_4d::shmem_size(jdim,jdim,jdim); // duarray_r
+  size += t_sna_4d::shmem_size(jdim,jdim,jdim); // duarray_i
+  return size;
+}
+
+/* ----------------------------------------------------------------------
+   factorial n
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+double SNAKokkos::factorial(int n)
+{
+  double result = 1.0;
+  for(int i=1; i<=n; i++)
+    result *= 1.0*i;
+  return result;
+}
+
+/* ----------------------------------------------------------------------
+   the function delta given by VMK Eq. 8.2(1)
+------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+double SNAKokkos::deltacg(int j1, int j2, int j)
+{
+  double sfaccg = factorial((j1 + j2 + j) / 2 + 1);
+  return sqrt(factorial((j1 + j2 - j) / 2) *
+              factorial((j1 - j2 + j) / 2) *
+              factorial((-j1 + j2 + j) / 2) / sfaccg);
+}
+
+/* ----------------------------------------------------------------------
+   assign Clebsch-Gordan coefficients using
+   the quasi-binomial formula VMK 8.2.1(3)
+------------------------------------------------------------------------- */
+
+template
+inline
+void SNAKokkos::init_clebsch_gordan()
+{
+  double sum,dcg,sfaccg;
+  int m, aa2, bb2, cc2;
+  int ifac;
+  auto h_cgarray = Kokkos::create_mirror_view(cgarray);
+
+  for (int j1 = 0; j1 <= twojmax; j1++)
+    for (int j2 = 0; j2 <= twojmax; j2++)
+      for (int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2)
+        for (int m1 = 0; m1 <= j1; m1 += 1) {
+          aa2 = 2 * m1 - j1;
+
+          for (int m2 = 0; m2 <= j2; m2 += 1) {
+
+            // -c <= cc <= c
+
+            bb2 = 2 * m2 - j2;
+            m = (aa2 + bb2 + j) / 2;
+
+            if(m < 0 || m > j) continue;
+
+	    sum = 0.0;
+
+	    for (int z = MAX(0, MAX(-(j - j2 + aa2)
+				   / 2, -(j - j1 - bb2) / 2));
+		z <= MIN((j1 + j2 - j) / 2,
+			 MIN((j1 - aa2) / 2, (j2 + bb2) / 2));
+		z++) {
+	      ifac = z % 2 ? -1 : 1;
+	      sum += ifac /
+		(factorial(z) *
+		 factorial((j1 + j2 - j) / 2 - z) *
+		 factorial((j1 - aa2) / 2 - z) *
+		 factorial((j2 + bb2) / 2 - z) *
+		 factorial((j - j2 + aa2) / 2 + z) *
+		 factorial((j - j1 - bb2) / 2 + z));
+	    }
+
+	    cc2 = 2 * m - j;
+	    dcg = deltacg(j1, j2, j);
+	    sfaccg = sqrt(factorial((j1 + aa2) / 2) *
+			factorial((j1 - aa2) / 2) *
+			factorial((j2 + bb2) / 2) *
+			factorial((j2 - bb2) / 2) *
+			factorial((j  + cc2) / 2) *
+			factorial((j  - cc2) / 2) *
+			(j + 1));
+
+	    h_cgarray(j1,j2,j,m1,m2) = sum * dcg * sfaccg;
+	    //printf("SNAP-COMPARE: CG: %i %i %i %i %i %e\n",j1,j2,j,m1,m2,cgarray(j1,j2,j,m1,m2));
+	  }
+	}
+  Kokkos::deep_copy(cgarray,h_cgarray);
+}
+
+/* ----------------------------------------------------------------------
+   pre-compute table of sqrt[p/m2], p, q = 1,twojmax
+   the p = 0, q = 0 entries are allocated and skipped for convenience.
+------------------------------------------------------------------------- */
+
+template
+inline
+void SNAKokkos::init_rootpqarray()
+{
+  auto h_rootpqarray = Kokkos::create_mirror_view(rootpqarray);
+  for (int p = 1; p <= twojmax; p++)
+    for (int q = 1; q <= twojmax; q++)
+      h_rootpqarray(p,q) = sqrt(static_cast(p)/q);
+  Kokkos::deep_copy(rootpqarray,h_rootpqarray);
+}
+
+
+/* ---------------------------------------------------------------------- */
+template
+inline
+int SNAKokkos::compute_ncoeff()
+{
+  int ncount;
+
+  ncount = 0;
+
+  for (int j1 = 0; j1 <= twojmax; j1++)
+    if(diagonalstyle == 0) {
+      for (int j2 = 0; j2 <= j1; j2++)
+        for (int j = abs(j1 - j2);
+            j <= MIN(twojmax, j1 + j2); j += 2)
+          ncount++;
+    } else if(diagonalstyle == 1) {
+      int j2 = j1;
+
+      for (int j = abs(j1 - j2);
+          j <= MIN(twojmax, j1 + j2); j += 2)
+        ncount++;
+    } else if(diagonalstyle == 2) {
+      ncount++;
+    } else if(diagonalstyle == 3) {
+      for (int j2 = 0; j2 <= j1; j2++)
+        for (int j = abs(j1 - j2);
+            j <= MIN(twojmax, j1 + j2); j += 2)
+          if (j >= j1) ncount++;
+    }
+
+  return ncount;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+double SNAKokkos::compute_sfac(double r, double rcut)
+{
+  if (switch_flag == 0) return 1.0;
+  if (switch_flag == 1) {
+    if(r <= rmin0) return 1.0;
+    else if(r > rcut) return 0.0;
+    else {
+      double rcutfac = MY_PI / (rcut - rmin0);
+      return 0.5 * (cos((r - rmin0) * rcutfac) + 1.0);
+    }
+  }
+  return 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+double SNAKokkos::compute_dsfac(double r, double rcut)
+{
+  if (switch_flag == 0) return 0.0;
+  if (switch_flag == 1) {
+    if(r <= rmin0) return 0.0;
+    else if(r > rcut) return 0.0;
+    else {
+      double rcutfac = MY_PI / (rcut - rmin0);
+      return -0.5 * sin((r - rmin0) * rcutfac) * rcutfac;
+    }
+  }
+  return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of arrays
+------------------------------------------------------------------------- */
+
+template
+double SNAKokkos::memory_usage()
+{
+  int jdim = twojmax + 1;
+  double bytes;
+  bytes = jdim * jdim * jdim * jdim * jdim * sizeof(double);
+  bytes += 2 * jdim * jdim * jdim * sizeof(std::complex);
+  bytes += 2 * jdim * jdim * jdim * sizeof(double);
+  bytes += jdim * jdim * jdim * 3 * sizeof(std::complex);
+  bytes += jdim * jdim * jdim * 3 * sizeof(double);
+  bytes += ncoeff * sizeof(double);
+  bytes += jdim * jdim * jdim * jdim * jdim * sizeof(std::complex);
+  return bytes;
+}
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index e4a3f857d3..b2b107284e 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -32,8 +32,9 @@
 #include "compute.h"
 #include "fix.h"
 #include "timer.h"
-#include "memory.h"
+#include "memory_kokkos.h"
 #include "error.h"
+#include "kokkos.h"
 
 #include 
 
@@ -118,7 +119,7 @@ void VerletKokkos::setup(int flag)
 
   atomKK->modified(Host,ALL_MASK);
 
-  neighbor->build();
+  neighbor->build(1);
   neighbor->ncalls = 0;
 
   // compute all forces
@@ -221,7 +222,7 @@ void VerletKokkos::setup_minimal(int flag)
 
     atomKK->modified(Host,ALL_MASK);
 
-    neighbor->build();
+    neighbor->build(1);
     neighbor->ncalls = 0;
   }
 
@@ -294,6 +295,7 @@ void VerletKokkos::run(int n)
   int n_pre_exchange = modify->n_pre_exchange;
   int n_pre_neighbor = modify->n_pre_neighbor;
   int n_pre_force = modify->n_pre_force;
+  int n_pre_reverse = modify->n_pre_reverse;
   int n_post_force = modify->n_post_force;
   int n_end_of_step = modify->n_end_of_step;
 
@@ -304,9 +306,9 @@ void VerletKokkos::run(int n)
 
   f_merge_copy = DAT::t_f_array("VerletKokkos::f_merge_copy",atomKK->k_f.dimension_0());
 
-  static double time = 0.0;
   atomKK->sync(Device,ALL_MASK);
-  Kokkos::Impl::Timer ktimer;
+  //static double time = 0.0;
+  //Kokkos::Impl::Timer ktimer;
 
   timer->init_timeout();
   for (int i = 0; i < n; i++) {
@@ -320,10 +322,10 @@ void VerletKokkos::run(int n)
 
     // initial time integration
 
-    ktimer.reset();
+    //ktimer.reset();
     timer->stamp();
     modify->initial_integrate(vflag);
-    time += ktimer.seconds();
+    //time += ktimer.seconds();
     if (n_post_integrate) modify->post_integrate();
     timer->stamp(Timer::MODIFY);
 
@@ -376,7 +378,7 @@ void VerletKokkos::run(int n)
         modify->pre_neighbor();
         timer->stamp(Timer::MODIFY);
       }
-      neighbor->build();
+      neighbor->build(1);
       timer->stamp(Timer::NEIGH);
     }
 
@@ -523,11 +525,18 @@ void VerletKokkos::run(int n)
       atomKK->k_f.modify();
     }
 
+    if (n_pre_reverse) {
+      modify->pre_reverse(eflag,vflag);
+      timer->stamp(Timer::MODIFY);
+    }
 
     // reverse communication of forces
 
-    if (force->newton) comm->reverse_comm();
-    timer->stamp(Timer::COMM);
+    if (force->newton) {
+      Kokkos::fence();
+      comm->reverse_comm();
+      timer->stamp(Timer::COMM);
+    }
 
     // force modifications, final time integration, diagnostics
 
diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h
index 6455239204..1e36b1cf6e 100644
--- a/src/KOKKOS/verlet_kokkos.h
+++ b/src/KOKKOS/verlet_kokkos.h
@@ -14,6 +14,8 @@
 #ifdef INTEGRATE_CLASS
 
 IntegrateStyle(verlet/kk,VerletKokkos)
+IntegrateStyle(verlet/kk/device,VerletKokkos)
+IntegrateStyle(verlet/kk/host,VerletKokkos)
 
 #else
 
@@ -29,7 +31,7 @@ class VerletKokkos : public Verlet {
  public:
   VerletKokkos(class LAMMPS *, int, char **);
   ~VerletKokkos() {}
-  void setup(int flag=1);
+  void setup(int);
   void setup_minimal(int);
   void run(int);
 
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index d41443f02a..c7d242031f 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -154,6 +154,8 @@ void Ewald::init()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
+    if (q2 == 0.0)
+      error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system");
     g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
     if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
     else g_ewald = sqrt(-log(g_ewald)) / cutoff;
@@ -340,6 +342,7 @@ void Ewald::setup()
 
 double Ewald::rms(int km, double prd, bigint natoms, double q2)
 {
+  if (natoms == 0) natoms = 1;   // avoid division by zero
   double value = 2.0*q2*g_ewald/prd *
     sqrt(1.0/(MY_PI*km*natoms)) *
     exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd));
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 85e3da921b..e0424b0d93 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -193,6 +193,10 @@ void EwaldDisp::init()
 
   if (!gewaldflag) {
     if (function[0]) {
+      if (accuracy <= 0.0)
+        error->all(FLERR,"KSpace accuracy must be > 0");
+      if (q2 == 0.0)
+        error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system");
       g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2);
       if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff);
       else g_ewald = sqrt(-log(g_ewald)) / (*cutoff);
@@ -298,6 +302,7 @@ double EwaldDisp::rms(int km, double prd, bigint natoms,
                       double q2, double b2, double M2)
 {
   double value = 0.0;
+  if (natoms == 0) natoms = 1; // avoid division by zero
 
   // Coulombic
 
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index 4cfb9b7267..7df8ebac68 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -233,7 +233,8 @@ void PairBuckLongCoulLong::init_style()
 
   if (!atom->q_flag && (ewald_order&(1<<1)))
     error->all(FLERR,
-        "Invoking coulombic in pair style buck/long/coul/long requires atom attribute q");
+               "Invoking coulombic in pair style buck/long/coul/long "
+               "requires atom attribute q");
 
   // ensure use of KSpace long-range solver, set two g_ewalds
 
@@ -258,51 +259,25 @@ void PairBuckLongCoulLong::init_style()
 
   if (force->kspace->neighrequest_flag) {
     int irequest;
+    int respa = 0;
 
     if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-      int respa = 0;
       if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
       if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    }
 
-      if (respa == 0) irequest = neighbor->request(this,instance_me);
-      else if (respa == 1) {
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 1;
-        neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 3;
-        neighbor->requests[irequest]->respaouter = 1;
-      } else {
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 1;
-        neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 2;
-        neighbor->requests[irequest]->respamiddle = 1;
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 3;
-        neighbor->requests[irequest]->respaouter = 1;
-      }
+    irequest = neighbor->request(this,instance_me);
 
-    } else irequest = neighbor->request(this,instance_me);
+    if (respa >= 1) {
+      neighbor->requests[irequest]->respaouter = 1;
+      neighbor->requests[irequest]->respainner = 1;
+    }
+    if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
   }
 
   cut_coulsq = cut_coul * cut_coul;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairBuckLongCoulLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
@@ -651,14 +626,14 @@ void PairBuckLongCoulLong::compute_inner()
   double qri, *cut_bucksqi, *buck1i, *buck2i, *rhoinvi;
   vector xi, d;
 
-  ineighn = (ineigh = listinner->ilist) + listinner->inum;
+  ineighn = (ineigh = list->ilist_inner) + list->inum_inner;
   for (; ineighfirstneigh[i])+listinner->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];
 
     for (; jneighilist)+listmiddle->inum;
+  ineighn = (ineigh = list->ilist_middle)+list->inum_middle;
 
   for (; ineighfirstneigh[i])+listmiddle->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];
 
     for (; jneighilist)+listouter->inum;
+  ineighn = (ineigh = list->ilist)+list->inum;
 
   for (; ineighfirstneigh[i])+listouter->numneigh[i];
+    jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
 
     for (; jneighnewton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   // loop over neighbors of my atoms
 
@@ -320,10 +320,10 @@ void PairLJCharmmCoulLong::compute_middle()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   // loop over neighbors of my atoms
 
@@ -417,10 +417,10 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   // loop over neighbors of my atoms
 
@@ -687,36 +687,23 @@ void PairLJCharmmCoulLong::init_style()
     error->all(FLERR,
                "Pair style lj/charmm/coul/long requires atom attribute q");
 
-  // request regular or rRESPA neighbor lists
+  // request regular or rRESPA neighbor list
 
   int irequest;
+  int respa = 0;
 
   if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
 
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
+  irequest = neighbor->request(this,instance_me);
 
-  } else irequest = neighbor->request(this,instance_me);
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   // require cut_lj_inner < cut_lj
 
@@ -767,19 +754,6 @@ void PairLJCharmmCoulLong::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCharmmCoulLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h
index 1544f3bc14..95c6d0d1c7 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.h
+++ b/src/KSPACE/pair_lj_charmm_coul_long.h
@@ -33,7 +33,6 @@ class PairLJCharmmCoulLong : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  void init_list(int, class NeighList *);
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
index 76c9ef0cc7..00617c0bf2 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
@@ -278,10 +278,10 @@ void PairLJCharmmCoulMSM::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index 30d8ab64b6..859f421763 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -274,10 +274,10 @@ void PairLJCharmmfswCoulLong::compute_inner()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -359,10 +359,10 @@ void PairLJCharmmfswCoulLong::compute_middle()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -465,10 +465,10 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -824,19 +824,6 @@ void PairLJCharmmfswCoulLong::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCharmmfswCoulLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h
index 650a908e48..135b82ea72 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h
@@ -33,7 +33,6 @@ class PairLJCharmmfswCoulLong : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  void init_list(int, class NeighList *);
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index f8be9fdb79..3096df2b01 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -224,10 +224,10 @@ void PairLJCutCoulLong::compute_inner()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -309,10 +309,10 @@ void PairLJCutCoulLong::compute_middle()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -410,10 +410,10 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -656,36 +656,23 @@ void PairLJCutCoulLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/long requires atom attribute q");
 
-  // request regular or rRESPA neighbor lists
+  // request regular or rRESPA neighbor list
 
   int irequest;
+  int respa = 0;
 
   if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
 
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
+  irequest = neighbor->request(this,instance_me);
 
-  } else irequest = neighbor->request(this,instance_me);
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   cut_coulsq = cut_coul * cut_coul;
 
@@ -707,19 +694,6 @@ void PairLJCutCoulLong::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h
index 886542d075..e6f97c088d 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.h
+++ b/src/KSPACE/pair_lj_cut_coul_long.h
@@ -33,7 +33,6 @@ class PairLJCutCoulLong : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  void init_list(int, class NeighList *);
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp
index e3b3f58fcb..9f901db9fc 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp
@@ -265,10 +265,10 @@ void PairLJCutCoulMSM::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 7c6adfcb41..61b69011f1 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -253,51 +253,25 @@ void PairLJLongCoulLong::init_style()
 
   if (force->kspace->neighrequest_flag) {
     int irequest;
-
+    int respa = 0;
+    
     if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-      int respa = 0;
       if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
       if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-      if (respa == 0) irequest = neighbor->request(this,instance_me);
-      else if (respa == 1) {
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 1;
-        neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 3;
-        neighbor->requests[irequest]->respaouter = 1;
-      } else {
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 1;
-        neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 2;
-        neighbor->requests[irequest]->respamiddle = 1;
-        irequest = neighbor->request(this,instance_me);
-        neighbor->requests[irequest]->id = 3;
-        neighbor->requests[irequest]->respaouter = 1;
-      }
-
-    } else irequest = neighbor->request(this,instance_me);
+    }
+    
+    irequest = neighbor->request(this,instance_me);
+    
+    if (respa >= 1) {
+      neighbor->requests[irequest]->respaouter = 1;
+      neighbor->requests[irequest]->respainner = 1;
+    }
+    if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
   }
 
   cut_coulsq = cut_coul * cut_coul;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJLongCoulLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
@@ -649,13 +623,13 @@ void PairLJLongCoulLong::compute_inner()
   double qri, *cut_ljsqi, *lj1i, *lj2i;
   vector xi, d;
 
-  ineighn = (ineigh = listinner->ilist)+listinner->inum;
+  ineighn = (ineigh = list->ilist_inner)+list->inum_inner;
   for (; ineighfirstneigh[i])+listinner->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];
     for (; jneighilist)+listmiddle->inum;
+  ineighn = (ineigh = list->ilist_middle)+list->inum_middle;
 
   for (; ineighfirstneigh[i])+listmiddle->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];
 
     for (; jneighilist)+listouter->inum;
+  ineighn = (ineigh = list->ilist)+list->inum;
 
   for (; ineighfirstneigh[i])+listouter->numneigh[i];
+    jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
 
     for (; jneighinum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   // loop over neighbors of my atoms
 
@@ -769,10 +769,10 @@ void PairLJLongTIP4PLong::compute_middle()
   int ni;
   double  *lj1i, *lj2i;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   // loop over neighbors of my atoms
 
@@ -1049,10 +1049,10 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
   double cut_in_off_sq = cut_in_off*cut_in_off;
   double cut_in_on_sq = cut_in_on*cut_in_on;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   // loop over neighbors of my atoms
 
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 6add8b58b7..53ab2e5a9d 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -1004,6 +1004,8 @@ void PPPM::set_grid_global()
   if (!gewaldflag) {
     if (accuracy <= 0.0)
       error->all(FLERR,"KSpace accuracy must be > 0");
+    if (q2 == 0.0)
+      error->all(FLERR,"Must use kspace_modify gewald for uncharged system");
     g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
     if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
     else g_ewald = sqrt(-log(g_ewald)) / cutoff;
@@ -1268,6 +1270,7 @@ double PPPM::compute_qopt()
 double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
 {
   double sum = 0.0;
+  if (natoms == 0) return 0.0;
   for (int m = 0; m < order; m++)
     sum += acons[order][m] * pow(h*g_ewald,2.0*m);
   double value = q2 * pow(h*g_ewald,(double)order) *
@@ -1345,6 +1348,7 @@ double PPPM::final_accuracy()
   double yprd = domain->yprd;
   double zprd = domain->zprd;
   bigint natoms = atom->natoms;
+  if (natoms == 0) natoms = 1; // avoid division by zero
 
   double df_kspace = compute_df_kspace();
   double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
diff --git a/src/LATTE/Install.sh b/src/LATTE/Install.sh
new file mode 100644
index 0000000000..d034774e7a
--- /dev/null
+++ b/src/LATTE/Install.sh
@@ -0,0 +1,67 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# all package files with no dependencies
+
+for file in *.cpp *.h; do
+  action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/latte/includelink |' ../Makefile.package
+    sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/latte/liblink |' ../Makefile.package
+    #sed -i -e 's|^PKG_LIB =[ \t]*|&-llatte |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(latte_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(latte_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(latte_SYSPATH) |' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
+    # multiline form needed for BSD sed on Macs
+    sed -i -e '4 i \
+include ..\/..\/lib\/latte\/Makefile.lammps
+' ../Makefile.package.settings
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
+  fi
+
+fi
diff --git a/src/LATTE/README b/src/LATTE/README
new file mode 100644
index 0000000000..d7379f2461
--- /dev/null
+++ b/src/LATTE/README
@@ -0,0 +1,23 @@
+This package provides a fix latte command which is a wrapper on the
+LATTE DFTB code, so that molecular dynamics can be run with LAMMPS
+using density-functional tight-binding quantum forces calculated by
+LATTE.  More information on LATTE can be found at this web site:
+https://github.com/lanl/LATTE.  Its authors are Marc Cawkwell and
+Anders Niklasson and Christian Negre from Los Alamos National
+Laboratory (LANL).  A brief technical description of LATTE is given
+on the fix_latte doc page.
+
+Using this package requires the LATTE code to first be downloaded and
+built as a library on your system.  This can be done in lib/latte or
+elsewhere on your system.  Details of the download and build process
+for LATTE are given in the lib/latte/README file and it can also be
+done via the make lib-latte command from the LAMMPS src directory.
+
+Once you have successfully built LAMMPS with this package and the
+LATTE library you can test it using an input file from the examples
+latte dir, e.g.
+
+lmp_serial -in lammps/examples/latte/in.latte.water
+
+This pair style was written in collaboration with the LATTE
+developers.
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
new file mode 100644
index 0000000000..4594f26f8f
--- /dev/null
+++ b/src/LATTE/fix_latte.cpp
@@ -0,0 +1,352 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Christian Negre (LANL)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_latte.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "modify.h"
+#include "compute.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+extern "C" {
+  void latte(int *, int *, double *, int *, int *,
+             double *, double *, double *, double *,
+             double *, double *, double *, int*,
+             double *, double *, double *, double *, bool *);
+  int latte_abiversion();
+}
+
+#define INVOKED_PERATOM 8
+
+/* ---------------------------------------------------------------------- */
+
+FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(update->unit_style,"metal") != 0)
+    error->all(FLERR,"Must use units metal with fix latte command");
+
+  if (comm->nprocs != 1)
+    error->all(FLERR,"Fix latte currently runs only in serial");
+
+  if (20180207 != latte_abiversion())
+    error->all(FLERR,"LAMMPS is linked against incompatible LATTE library");
+
+  if (narg != 4) error->all(FLERR,"Illegal fix latte command");
+
+  scalar_flag = 1;
+  global_freq = 1;
+  extscalar = 1;
+  virial_flag = 1;
+  thermo_virial = 1;
+
+  // store ID of compute pe/atom used to generate Coulomb potential for LATTE
+  // NULL means LATTE will compute Coulombic potential
+
+  coulomb = 0;
+  id_pe = NULL;
+
+  if (strcmp(arg[3],"NULL") != 0) {
+    coulomb = 1;
+    error->all(FLERR,"Fix latte does not yet support a LAMMPS calculation "
+               "of a Coulomb potential");
+
+    int n = strlen(arg[3]) + 1;
+    id_pe = new char[n];
+    strcpy(id_pe,arg[3]);
+
+    int ipe = modify->find_compute(id_pe);
+    if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
+    if (modify->compute[ipe]->peatomflag == 0)
+      error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
+  }
+
+  // initializations
+
+  nmax = 0;
+  qpotential = NULL;
+  flatte = NULL;
+
+  latte_energy = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixLatte::~FixLatte()
+{
+  delete [] id_pe;
+  memory->destroy(qpotential);
+  memory->destroy(flatte);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixLatte::setmask()
+{
+  int mask = 0;
+  //mask |= INITIAL_INTEGRATE;
+  //mask |= FINAL_INTEGRATE;
+  mask |= PRE_REVERSE;
+  mask |= POST_FORCE;
+  mask |= MIN_POST_FORCE;
+  mask |= THERMO_ENERGY;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::init()
+{
+  // error checks
+
+  if (domain->dimension == 2)
+    error->all(FLERR,"Fix latte requires 3d problem");
+
+  if (coulomb) {
+    if (atom->q_flag == 0 || force->pair == NULL || force->kspace == NULL)
+      error->all(FLERR,"Fix latte cannot compute Coulomb potential");
+
+    int ipe = modify->find_compute(id_pe);
+    if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
+    c_pe = modify->compute[ipe];
+  }
+
+  // must be fully periodic or fully non-periodic
+
+  if (domain->nonperiodic == 0) pbcflag = 1;
+  else if (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)
+    pbcflag = 0;
+  else error->all(FLERR,"Fix latte requires 3d simulation");
+
+  // create qpotential & flatte if needed
+  // for now, assume nlocal will never change
+
+  if (coulomb && qpotential == NULL) {
+    memory->create(qpotential,atom->nlocal,"latte:qpotential");
+    memory->create(flatte,atom->nlocal,3,"latte:flatte");
+  }
+
+  /*
+  // warn if any integrate fix comes after this one
+  // is it actually necessary for q(n) update to come after x,v update ??
+
+  int after = 0;
+  int flag = 0;
+  for (int i = 0; i < modify->nfix; i++) {
+    if (strcmp(id,modify->fix[i]->id) == 0) after = 1;
+    else if ((modify->fmask[i] & INITIAL_INTEGRATE) && after) flag = 1;
+  }
+  if (flag && comm->me == 0)
+    error->warning(FLERR,"Fix latte should come after all other "
+                   "integration fixes");
+  */
+
+  /*
+  // need a full neighbor list
+  // could we use a half list?
+  // perpetual list, built whenever re-neighboring occurs
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->fix = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  */
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::init_list(int id, NeighList *ptr)
+{
+  // list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::setup(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::min_setup(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::setup_pre_reverse(int eflag, int vflag)
+{
+  pre_reverse(eflag,vflag);
+}
+
+/* ----------------------------------------------------------------------
+   integrate electronic degrees of freedom
+------------------------------------------------------------------------- */
+
+void FixLatte::initial_integrate(int vflag) {}
+
+/* ----------------------------------------------------------------------
+   store eflag, so can use it in post_force to tally per-atom energies
+------------------------------------------------------------------------- */
+
+void FixLatte::pre_reverse(int eflag, int vflag)
+{
+  eflag_caller = eflag;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::post_force(int vflag)
+{
+  int eflag = eflag_caller;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;
+
+  // compute Coulombic potential = pe[i]/q[i]
+  // invoke compute pe/atom
+  // wrap with clear/add and trigger pe/atom calculation every step
+
+  if (coulomb) {
+    modify->clearstep_compute();
+
+    if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
+      c_pe->compute_peratom();
+      c_pe->invoked_flag |= INVOKED_PERATOM;
+    }
+
+    modify->addstep_compute(update->ntimestep+1);
+
+    double *pe = c_pe->vector_atom;
+    double *q = atom->q;
+    int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++)
+      if (q[i]) qpotential[i] = pe[i]/q[i];
+      else qpotential[i] = 0.0;
+  }
+
+  // hardwire these unsupported flags for now
+
+  int coulombflag = 0;
+  // pe_peratom = 0;
+  // virial_global = 1;              // set via vflag_global at some point
+  // virial_peratom = 0;
+  neighflag = 0;
+
+  // set flags used by LATTE
+  // NOTE: LATTE does not compute per-atom energies or virials
+
+  int flags[6];
+
+  flags[0] = pbcflag;         // 1 for fully periodic, 0 for fully non-periodic
+  flags[1] = coulombflag;     // 1 for LAMMPS computes Coulombics, 0 for LATTE
+  flags[2] = eflag_atom;      // 1 to return per-atom energies, 0 for no
+  flags[3] = vflag_global && thermo_virial;    // 1 to return global/per-atom
+  flags[4] = vflag_atom && thermo_virial;      //   virial, 0 for no
+  flags[5] = neighflag;       // 1 to pass neighbor list to LATTE, 0 for no
+
+  // setup LATTE arguments
+
+  int natoms = atom->nlocal;
+  double *coords = &atom->x[0][0];
+  int *type = atom->type;
+  int ntypes = atom->ntypes;
+  double *mass = &atom->mass[1];
+  double *boxlo = domain->boxlo;
+  double *boxhi = domain->boxhi;
+  double *forces;
+  bool latteerror = 0;
+  if (coulomb) forces = &flatte[0][0];
+  else forces = &atom->f[0][0];
+  int maxiter = -1;
+
+  latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
+        &domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
+        &atom->v[0][0],&update->dt,virial,&latteerror);
+
+  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+
+  // sum LATTE forces to LAMMPS forces
+  // e.g. LAMMPS may compute Coulombics at some point
+
+  if (coulomb) {
+    double **f = atom->f;
+    int nlocal = atom->nlocal;
+    for (int i = 0; i < nlocal; i++) {
+      f[i][0] += flatte[i][0];
+      f[i][1] += flatte[i][1];
+      f[i][2] += flatte[i][2];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   integrate electronic degrees of freedom
+------------------------------------------------------------------------- */
+
+void FixLatte::final_integrate() {}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::reset_dt()
+{
+  //dtv = update->dt;
+  //dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   DFTB energy from LATTE
+------------------------------------------------------------------------- */
+
+double FixLatte::compute_scalar()
+{
+  return latte_energy;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local arrays
+------------------------------------------------------------------------- */
+
+double FixLatte::memory_usage()
+{
+  double bytes = 0.0;
+  if (coulomb) bytes += nmax * sizeof(double);
+  if (coulomb) bytes += nmax*3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h
new file mode 100644
index 0000000000..86a58fdf3f
--- /dev/null
+++ b/src/LATTE/fix_latte.h
@@ -0,0 +1,73 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(latte,FixLatte)
+
+#else
+
+#ifndef LMP_FIX_LATTE_H
+#define LMP_FIX_LATTE_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixLatte : public Fix {
+ public:
+  FixLatte(class LAMMPS *, int, char **);
+  virtual ~FixLatte();
+  int setmask();
+  void init();
+  void init_list(int, class NeighList *);
+  void setup(int);
+  void min_setup(int);
+  void setup_pre_reverse(int, int);
+  void initial_integrate(int);
+  void pre_reverse(int, int);
+  void post_force(int);
+  void min_post_force(int);
+  void final_integrate();
+  void reset_dt();
+  double compute_scalar();
+  double memory_usage();
+
+ protected:
+  char *id_pe;
+  int coulomb,pbcflag,pe_peratom,virial_global,virial_peratom,neighflag;
+  int eflag_caller;
+
+  int nmax;
+  double *qpotential;
+  double **flatte;
+  double latte_energy;
+
+  class NeighList *list;
+  class Compute *c_pe;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/MAKE/MACHINES/Makefile.cori2 b/src/MAKE/MACHINES/Makefile.cori2
index a367d54080..45e1ab1f8a 100755
--- a/src/MAKE/MACHINES/Makefile.cori2
+++ b/src/MAKE/MACHINES/Makefile.cori2
@@ -15,13 +15,14 @@ SHELL = /bin/sh
 
 CC =		CC
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
-                -fno-alias -ansi-alias -restrict $(OPTFLAGS) -DLMP_INTEL_NO_TBB
+CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG -DLMP_INTEL_NO_TBB \
+                $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		CC
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
 LIB =           
 SIZE =		size
 
diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpich b/src/MAKE/MACHINES/Makefile.icex
similarity index 83%
rename from src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpich
rename to src/MAKE/MACHINES/Makefile.icex
index be0c2d1913..ceeec48870 100644
--- a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpich
+++ b/src/MAKE/MACHINES/Makefile.icex
@@ -1,4 +1,4 @@
-# kokkos_cuda = KOKKOS/CUDA package, MPICH with nvcc compiler, Kepler GPU
+# mpi = MPI with its default compiler
 
 SHELL = /bin/sh
 
@@ -6,23 +6,19 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
-export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
 CC =		mpicxx
-CCFLAGS =	-g -O3
-SHFLAGS =	-fPIC
+CCFLAGS =	-g -O3 -Wall -Wextra -frounding-math -fsignaling-nans -march=native
+SHFLAGS =	-shared -MD -mcmodel=medium -fpic -fPIC
 DEPFLAGS =	-M
 
 LINK =		mpicxx
-LINKFLAGS =	-g -O3
+LINKFLAGS =	-g -O
 LIB = 
 SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
 SHLIBFLAGS =	-shared
-KOKKOS_DEVICES = Cuda, OpenMP
-KOKKOS_ARCH =   Kepler35
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings, all OPTIONAL
@@ -33,6 +29,8 @@ KOKKOS_ARCH =   Kepler35
 # see possible settings in Section 2.2 (step 4) of manual
 
 LMP_INC =	-DLAMMPS_GZIP
+#LMP_INC +=	-DLAMMPS_JPEG
+LMP_INC +=	-DLAMMPS_MEMALIGN=64
 
 # MPI library
 # see discussion in Section 2.2 (step 5) of manual
@@ -48,7 +46,7 @@ MPI_PATH =
 MPI_LIB =	
 
 # FFT library
-# see discussion in Section 2.2 (step 6) of manaul
+# see discussion in Section 2.2 (step 6) of manual
 # can be left blank to use provided KISS FFT library
 # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
 # PATH = path for FFT library
@@ -104,13 +102,7 @@ shlib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
 
 # Compilation rules
 
-%.o:%.cpp $(EXTRA_CPP_DEPENDS)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp $(EXTRA_CPP_DEPENDS)
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-%.o:%.cu $(EXTRA_CPP_DEPENDS)
+%.o:%.cpp
 	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
 
 # Individual dependencies
diff --git a/src/MAKE/MACHINES/Makefile.white b/src/MAKE/MACHINES/Makefile.white
index 53de76e736..42daf850f3 100644
--- a/src/MAKE/MACHINES/Makefile.white
+++ b/src/MAKE/MACHINES/Makefile.white
@@ -7,7 +7,7 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
-export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
+export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
 CC =		mpicxx
 CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
@@ -21,8 +21,8 @@ SIZE =		size
 ARCHIVE =	ar
 ARFLAGS =	-rc
 SHLIBFLAGS =	-shared
-KOKKOS_DEVICES = Cuda, OpenMP
-KOKKOS_ARCH =   Kepler35
+KOKKOS_DEVICES = Cuda
+KOKKOS_ARCH =   Pascal60,Power8
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings, all OPTIONAL
diff --git a/src/MAKE/OPTIONS/Makefile.intel_coprocessor b/src/MAKE/OPTIONS/Makefile.intel_coprocessor
index 82ad2d30f0..75e4d89170 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_coprocessor
+++ b/src/MAKE/OPTIONS/Makefile.intel_coprocessor
@@ -9,8 +9,8 @@ SHELL = /bin/sh
 CC =		mpiicpc 
 MIC_OPT =       -qoffload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
 CCFLAGS =	-g -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \
-                -xHost -fno-alias -ansi-alias -restrict \
-                -qoverride-limits $(MIC_OPT)
+                -xHost -fno-alias -ansi-alias -restrict -DLMP_INTEL_USELRT \
+                -qoverride-limits $(MIC_OPT) -DLMP_USE_MKL_RNG
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu
old mode 100755
new mode 100644
index b7db064574..efd8ac288d
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu
@@ -7,15 +7,16 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		mpiicpc 
-OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
-                -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
+                -qopt-zmm-usage=high
+CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpiicpc
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
-LIB =           -ltbbmalloc -ltbbmalloc_proxy
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
+LIB =           -ltbbmalloc
 SIZE =		size
 
 ARCHIVE =	ar
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
index ac8279949a..9d425bf22a 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
@@ -7,14 +7,15 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		mpiicpc 
-OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
-                -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
+                -qopt-zmm-usage=high
+CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpiicpc
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
 LIB =           -ltbbmalloc
 SIZE =		size
 
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
index 389a578f72..102e66f8bb 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
@@ -7,15 +7,16 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		mpicxx -cxx=icc
-OPTFLAGS =      -xAVX -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
-                -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
+                -qopt-zmm-usage=high
+CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpicxx -cxx=icc
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
-LIB =           
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
+LIB =           -ltbbmalloc
 SIZE =		size
 
 ARCHIVE =	ar
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
index b65905440d..a0dea06aac 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
@@ -8,15 +8,16 @@ SHELL = /bin/sh
 
 export OMPI_CXX = icc
 CC =		mpicxx
-OPTFLAGS =      -xAVX -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
-                -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
+                -qopt-zmm-usage=high
+CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpicxx
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
-LIB =           -ltbbmalloc -ltbbmalloc_proxy
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
+LIB =           -ltbbmalloc
 SIZE =		size
 
 ARCHIVE =	ar
diff --git a/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor b/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor
deleted file mode 100644
index db5de83a06..0000000000
--- a/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor
+++ /dev/null
@@ -1,123 +0,0 @@
-# intel_phi = USER-INTEL with Phi x200 (KNL) offload support,Intel MPI,MKL FFT
-
-SHELL = /bin/sh
-
-# ---------------------------------------------------------------------
-# compiler/linker settings
-# specify flags and libraries needed for your compiler
-
-CC =		mpiicpc 
-MIC_OPT =       -qoffload-arch=mic-avx512 -fp-model fast=2
-CCFLAGS =	-O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \
-                -xHost -fno-alias -ansi-alias -restrict \
-                -qoverride-limits $(MIC_OPT)
-SHFLAGS =	-fPIC
-DEPFLAGS =	-M
-
-LINK =		mpiicpc
-LINKFLAGS =	-g -O3 -xHost -qopenmp -qoffload $(MIC_OPT)
-LIB =           -ltbbmalloc
-SIZE =		size
-
-ARCHIVE =	ar
-ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
-
-# ---------------------------------------------------------------------
-# LAMMPS-specific settings, all OPTIONAL
-# specify settings for LAMMPS features you will use
-# if you change any -D setting, do full re-compile after "make clean"
-
-# LAMMPS ifdef settings
-# see possible settings in Section 2.2 (step 4) of manual
-
-LMP_INC =	-DLAMMPS_GZIP -DLAMMPS_JPEG
-
-# MPI library
-# see discussion in Section 2.2 (step 5) of manual
-# MPI wrapper compiler/linker can provide this info
-# can point to dummy MPI library in src/STUBS as in Makefile.serial
-# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
-# INC = path for mpi.h, MPI compiler settings
-# PATH = path for MPI library
-# LIB = name of MPI library
-
-MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
-MPI_PATH = 
-MPI_LIB =
-
-# FFT library
-# see discussion in Section 2.2 (step 6) of manaul
-# can be left blank to use provided KISS FFT library
-# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
-# PATH = path for FFT library
-# LIB = name of FFT library
-
-FFT_INC =      -DFFT_MKL -DFFT_SINGLE
-FFT_PATH = 
-FFT_LIB =	-L$(MKLROOT)/lib/intel64/ -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
-
-# JPEG and/or PNG library
-# see discussion in Section 2.2 (step 7) of manual
-# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
-# INC = path(s) for jpeglib.h and/or png.h
-# PATH = path(s) for JPEG library and/or PNG library
-# LIB = name(s) of JPEG library and/or PNG library
-
-JPG_INC =       
-JPG_PATH = 	
-JPG_LIB =	-ljpeg
-
-# ---------------------------------------------------------------------
-# build rules and dependencies
-# do not edit this section
-
-include	Makefile.package.settings
-include	Makefile.package
-
-EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
-EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
-EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
-EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
-EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
-
-# Path to src files
-
-vpath %.cpp ..
-vpath %.h ..
-
-# Link target
-
-$(EXE):	$(OBJ) $(EXTRA_LINK_DEPENDS)
-	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
-	$(SIZE) $(EXE)
-
-# Library targets
-
-lib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
-	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
-
-shlib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
-        $(OBJ) $(EXTRA_LIB) $(LIB)
-
-# Compilation rules
-
-%.o:%.cpp $(EXTRA_CPP_DEPENDS)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-%.d:%.cpp $(EXTRA_CPP_DEPENDS)
-	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
-
-%.o:%.cu $(EXTRA_CPP_DEPENDS)
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
-
-# Individual dependencies
-
-depend : fastdep.exe $(SRC)
-	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
-
-fastdep.exe: ../DEPEND/fastdep.c
-	cc -O -o $@ $<
-
-sinclude .depend
diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl
index 881c51f0e4..8e266a4fce 100644
--- a/src/MAKE/OPTIONS/Makefile.knl
+++ b/src/MAKE/OPTIONS/Makefile.knl
@@ -8,13 +8,13 @@ SHELL = /bin/sh
 
 CC =		mpiicpc
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
-                -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpiicpc
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
 LIB =           -ltbbmalloc
 SIZE =		size
 
diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_openmpi b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
similarity index 93%
rename from src/MAKE/OPTIONS/Makefile.kokkos_cuda_openmpi
rename to src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
index da7046b0b6..54122c1b19 100644
--- a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
@@ -1,4 +1,4 @@
-# kokkos_cuda = KOKKOS/CUDA package, OpenMPI with nvcc compiler, Kepler GPU
+# kokkos_cuda_mpi = KOKKOS/CUDA package, MPICH or OpenMPI with nvcc compiler, Kepler GPU
 
 SHELL = /bin/sh
 
@@ -7,7 +7,8 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
-export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
+export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
 CC =		mpicxx
 CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
@@ -21,7 +22,7 @@ SIZE =		size
 ARCHIVE =	ar
 ARFLAGS =	-rc
 SHLIBFLAGS =	-shared
-KOKKOS_DEVICES = Cuda, OpenMP
+KOKKOS_DEVICES = Cuda
 KOKKOS_ARCH =   Kepler35
 
 # ---------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index b363ad1472..5a56b0cd59 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -52,6 +52,7 @@ using namespace MathSpecial;
 PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
   one_coeff = 1;
   ghostneigh = 1;
   ljflag = torflag = 1;
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 219acc50af..a934d5a1e8 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -61,6 +61,7 @@ using namespace LAMMPS_NS;
 PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
   one_coeff = 1;
   manybody_flag = 1;
   ghostneigh = 1;
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index fde0342dcc..414f2adb74 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -44,8 +44,10 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) {
+PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp)
+{
   single_enable = 0;
+  restartinfo = 0;
   one_coeff = 1;
   manybody_flag = 1;
   ghostneigh = 1;
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index 231119fe24..d1d5880839 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -44,6 +44,7 @@ using namespace LAMMPS_NS;
 PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
   one_coeff = 1;
   manybody_flag = 1;
 
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index 2429dd0638..02075ed5b4 100644
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -43,6 +43,7 @@ using namespace MathConst;
 PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
   one_coeff = 1;
 
   nelements = 0;
diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h
index 9917bcd96d..18eab46365 100644
--- a/src/MANYBODY/pair_polymorphic.h
+++ b/src/MANYBODY/pair_polymorphic.h
@@ -21,6 +21,7 @@ PairStyle(polymorphic,PairPolymorphic)
 #define LMP_PAIR_POLYMORPHIC_H
 
 #include "pair.h"
+#include 
 
 namespace LAMMPS_NS {
 
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 062eed3f99..9f976281c8 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -507,14 +507,20 @@ void PairTersoff::read_file(char *file)
 
     params[nparams].powermint = int(params[nparams].powerm);
 
-    if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
-        params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
-        params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
-        params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 ||
+    if (params[nparams].c < 0.0 ||
+        params[nparams].d < 0.0 ||
+        params[nparams].powern < 0.0 ||
+        params[nparams].beta < 0.0 ||
+        params[nparams].lam2 < 0.0 ||
+        params[nparams].bigb < 0.0 ||
+        params[nparams].bigr < 0.0 ||
+        params[nparams].bigd < 0.0 ||
         params[nparams].bigd > params[nparams].bigr ||
-        params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 ||
+        params[nparams].lam1 < 0.0 ||
+        params[nparams].biga < 0.0 ||
         params[nparams].powerm - params[nparams].powermint != 0.0 ||
-        (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
+        (params[nparams].powermint != 3 &&
+         params[nparams].powermint != 1) ||
         params[nparams].gamma < 0.0)
       error->all(FLERR,"Illegal Tersoff parameter");
 
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index e554a58fc2..e810130dba 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -162,19 +162,23 @@ void PairTersoffMOD::read_file(char *file)
     params[nparams].c4 = atof(words[18]);
     params[nparams].c5 = atof(words[19]);
 
-    // currently only allow m exponent of 1
+    // currently only allow m exponent of 1 or 3
 
     params[nparams].powermint = int(params[nparams].powerm);
 
-    if (
-	params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||
-	params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
-	params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
-	params[nparams].bigd < 0.0 ||
-                               params[nparams].bigd > params[nparams].bigr ||
-	params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
-	params[nparams].powerm - params[nparams].powermint != 0.0 ||
-    (params[nparams].powermint != 3 && params[nparams].powermint != 1))
+    if (params[nparams].powern < 0.0 ||
+        params[nparams].beta < 0.0 ||
+        params[nparams].lam2 < 0.0 ||
+        params[nparams].bigb < 0.0 ||
+        params[nparams].bigr < 0.0 ||
+        params[nparams].bigd < 0.0 ||
+        params[nparams].bigd > params[nparams].bigr ||
+        params[nparams].lam1 < 0.0 ||
+        params[nparams].biga < 0.0 ||
+        params[nparams].powerm - params[nparams].powermint != 0.0 ||
+        (params[nparams].powermint != 3 &&
+         params[nparams].powermint != 1)
+        )
       error->all(FLERR,"Illegal Tersoff parameter");
 
     nparams++;
diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h
index 8bc7ed37a8..fea3919be3 100644
--- a/src/MANYBODY/pair_tersoff_mod.h
+++ b/src/MANYBODY/pair_tersoff_mod.h
@@ -21,6 +21,7 @@ PairStyle(tersoff/mod,PairTersoffMOD)
 #define LMP_PAIR_TERSOFF_MOD_H
 
 #include "pair_tersoff.h"
+#include 
 
 namespace LAMMPS_NS {
 
diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp
index 712e0482a8..0edf2ddef9 100644
--- a/src/MANYBODY/pair_tersoff_mod_c.cpp
+++ b/src/MANYBODY/pair_tersoff_mod_c.cpp
@@ -158,19 +158,24 @@ void PairTersoffMODC::read_file(char *file)
     params[nparams].c5 = atof(words[19]);
     params[nparams].c0 = atof(words[20]);
 
-    // currently only allow m exponent of 1
+    // currently only allow m exponent of 1 or 3
 
     params[nparams].powermint = int(params[nparams].powerm);
 
     if (
-	params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||
-	params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
-	params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
-	params[nparams].bigd < 0.0 ||
-                               params[nparams].bigd > params[nparams].bigr ||
-	params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
-	params[nparams].powerm - params[nparams].powermint != 0.0 ||
-    (params[nparams].powermint != 3 && params[nparams].powermint != 1))
+      params[nparams].powern < 0.0 ||
+      params[nparams].beta < 0.0 ||
+      params[nparams].lam2 < 0.0 ||
+      params[nparams].bigb < 0.0 ||
+      params[nparams].bigr < 0.0 ||
+      params[nparams].bigd < 0.0 ||
+      params[nparams].bigd > params[nparams].bigr ||
+      params[nparams].lam1 < 0.0 ||
+      params[nparams].biga < 0.0 ||
+      params[nparams].powerm - params[nparams].powermint != 0.0 ||
+      (params[nparams].powermint != 3 &&
+       params[nparams].powermint != 1)
+      )
       error->all(FLERR,"Illegal Tersoff parameter");
 
     nparams++;
diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp
index b900283ca3..15163c2bf9 100644
--- a/src/MANYBODY/pair_tersoff_zbl.cpp
+++ b/src/MANYBODY/pair_tersoff_zbl.cpp
@@ -184,19 +184,25 @@ void PairTersoffZBL::read_file(char *file)
 
     params[nparams].powermint = int(params[nparams].powerm);
 
-    if (
-        params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
-        params[nparams].d < 0.0 || params[nparams].powern < 0.0 ||
-        params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
-        params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
+    if (params[nparams].c < 0.0 ||
+        params[nparams].d < 0.0 ||
+        params[nparams].powern < 0.0 ||
+        params[nparams].beta < 0.0 ||
+        params[nparams].lam2 < 0.0 ||
+        params[nparams].bigb < 0.0 ||
+        params[nparams].bigr < 0.0 ||
         params[nparams].bigd < 0.0 ||
         params[nparams].bigd > params[nparams].bigr ||
-        params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
+        params[nparams].lam1 < 0.0 ||
+        params[nparams].biga < 0.0 ||
         params[nparams].powerm - params[nparams].powermint != 0.0 ||
-        (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
+        (params[nparams].powermint != 3 &&
+         params[nparams].powermint != 1) ||
         params[nparams].gamma < 0.0 ||
-        params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 ||
-        params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0)
+        params[nparams].Z_i < 1.0 ||
+        params[nparams].Z_j < 1.0 ||
+        params[nparams].ZBLcut < 0.0 ||
+        params[nparams].ZBLexpscale < 0.0)
       error->all(FLERR,"Illegal Tersoff parameter");
 
     nparams++;
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 80bebefec0..6500707bf3 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -316,7 +316,7 @@ void FixAtomSwap::pre_exchange()
   comm->borders();
   if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
   if (modify->n_pre_neighbor) modify->pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
 
   energy_stored = energy_full();
 
@@ -366,7 +366,7 @@ int FixAtomSwap::attempt_semi_grand()
     comm->borders();
     if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     if (modify->n_pre_neighbor) modify->pre_neighbor();
-    neighbor->build();
+    neighbor->build(1);
   } else {
     comm->forward_comm_fix(this);
   }
@@ -408,7 +408,7 @@ int FixAtomSwap::attempt_semi_grand()
       comm->borders();
       if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
       if (modify->n_pre_neighbor) modify->pre_neighbor();
-      neighbor->build();
+      neighbor->build(1);
     } else {
       comm->forward_comm_fix(this);
     }
@@ -447,7 +447,7 @@ int FixAtomSwap::attempt_swap()
     comm->borders();
     if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     if (modify->n_pre_neighbor) modify->pre_neighbor();
-    neighbor->build();
+    neighbor->build(1);
   } else {
     comm->forward_comm_fix(this);
   }
@@ -489,7 +489,7 @@ int FixAtomSwap::attempt_swap()
       comm->borders();
       if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
       if (modify->n_pre_neighbor) modify->pre_neighbor();
-      neighbor->build();
+      neighbor->build(1);
     } else {
       comm->forward_comm_fix(this);
     }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 48ba8ed5cf..61629aa30d 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -64,15 +64,17 @@ using namespace MathConst;
 
 #define MAXENERGYTEST 1.0e50
 
-enum{ATOM,MOLECULE};
+enum{EXCHATOM,EXCHMOL}; // exchmode
+enum{MOVEATOM,MOVEMOL}; // movemode
 
 /* ---------------------------------------------------------------------- */
 
 FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   idregion(NULL), full_flag(0), ngroups(0), groupstrings(NULL), ngrouptypes(0), grouptypestrings(NULL),
-  grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), atom_coord(NULL), random_equal(NULL), random_unequal(NULL),
-  coords(NULL), imageflags(NULL), fixrigid(NULL), fixshake(NULL), idrigid(NULL), idshake(NULL)
+  grouptypebits(NULL), grouptypes(NULL), local_gas_list(NULL), molcoords(NULL), molq(NULL), molimage(NULL),
+  random_equal(NULL), random_unequal(NULL),
+  fixrigid(NULL), fixshake(NULL), idrigid(NULL), idshake(NULL)
 {
   if (narg < 11) error->all(FLERR,"Illegal fix gcmc command");
 
@@ -161,9 +163,9 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
      static_cast (attempts);
   }
 
-  // error check and further setup for mode = MOLECULE
+  // error check and further setup for exchmode = EXCHMOL
 
-  if (mode == MOLECULE) {
+  if (exchmode == EXCHMOL) {
     if (onemols[imol]->xflag == 0)
       error->all(FLERR,"Fix gcmc molecule must have coordinates");
     if (onemols[imol]->typeflag == 0)
@@ -182,9 +184,9 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
   if (charge_flag && atom->q == NULL)
     error->all(FLERR,"Fix gcmc atom has charge, but atom style does not");
 
-  if (rigidflag && mode == ATOM)
+  if (rigidflag && exchmode == EXCHATOM)
     error->all(FLERR,"Cannot use fix gcmc rigid and not molecule");
-  if (shakeflag && mode == ATOM)
+  if (shakeflag && exchmode == EXCHATOM)
     error->all(FLERR,"Cannot use fix gcmc shake and not molecule");
   if (rigidflag && shakeflag)
     error->all(FLERR,"Cannot use fix gcmc rigid and shake");
@@ -193,13 +195,13 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
   if (shakeflag && (nmcmoves > 0))
     error->all(FLERR,"Cannot use fix gcmc shake with MC moves");
 
-  // setup of coords and imageflags array
-
-  if (mode == ATOM) natoms_per_molecule = 1;
+  // setup of array of coordinates for molecule insertion
+  // also used by rotation moves for any molecule
+  
+  if (exchmode == EXCHATOM) natoms_per_molecule = 1;
   else natoms_per_molecule = onemols[imol]->natoms;
-  memory->create(coords,natoms_per_molecule,3,"gcmc:coords");
-  memory->create(imageflags,natoms_per_molecule,"gcmc:imageflags");
-  memory->create(atom_coord,natoms_per_molecule,3,"gcmc:atom_coord");
+  nmaxmolatoms = natoms_per_molecule;
+  grow_molecule_arrays(nmaxmolatoms);
 
   // compute the number of MC cycles that occur nevery timesteps
 
@@ -235,7 +237,12 @@ void FixGCMC::options(int narg, char **arg)
 
   // defaults
 
-  mode = ATOM;
+  exchmode = EXCHATOM;
+  movemode = MOVEATOM;
+  patomtrans = 0.0;
+  pmoltrans = 0.0;
+  pmolrotate = 0.0;
+  pmctot = 0.0;
   max_rotation_angle = 10*MY_PI/180;
   regionflag = 0;
   iregion = -1;
@@ -277,10 +284,21 @@ void FixGCMC::options(int narg, char **arg)
       if (atom->molecules[imol]->nset > 1 && comm->me == 0)
         error->warning(FLERR,"Molecule template for "
                        "fix gcmc has multiple molecules");
-      mode = MOLECULE;
+      exchmode = EXCHMOL;
       onemols = atom->molecules;
       nmol = onemols[imol]->nset;
       iarg += 2;
+  } else if (strcmp(arg[iarg],"mcmoves") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal fix gcmc command");
+      patomtrans = force->numeric(FLERR,arg[iarg+1]);
+      pmoltrans = force->numeric(FLERR,arg[iarg+2]);
+      pmolrotate = force->numeric(FLERR,arg[iarg+3]);
+      if (patomtrans < 0 || pmoltrans < 0 || pmolrotate < 0)
+        error->all(FLERR,"Illegal fix gcmc command");
+      pmctot = patomtrans + pmoltrans + pmolrotate;
+      if (pmctot <= 0)
+        error->all(FLERR,"Illegal fix gcmc command");
+      iarg += 4;
     } else if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
       iregion = domain->find_region(arg[iarg+1]);
@@ -387,9 +405,7 @@ FixGCMC::~FixGCMC()
   delete random_unequal;
 
   memory->destroy(local_gas_list);
-  memory->destroy(atom_coord);
-  memory->destroy(coords);
-  memory->destroy(imageflags);
+  memory->destroy(molcoords);
 
   delete [] idrigid;
   delete [] idshake;
@@ -430,6 +446,30 @@ void FixGCMC::init()
 
   triclinic = domain->triclinic;
 
+  // set probabilities for MC moves
+
+  if (pmctot == 0.0)
+    if (exchmode == EXCHATOM) {
+      movemode = MOVEATOM;
+      patomtrans = 1.0;
+      pmoltrans = 0.0;
+      pmolrotate = 0.0;
+    } else {
+      movemode = MOVEMOL;
+      patomtrans = 0.0;
+      pmoltrans = 0.5;
+      pmolrotate = 0.5;
+   }
+  else {
+    if (pmoltrans == 0.0 && pmolrotate == 0.0)
+      movemode = MOVEATOM;
+    else
+      movemode = MOVEMOL;
+    patomtrans /= pmctot;
+    pmoltrans /= pmctot;
+    pmolrotate /= pmctot;
+  }
+  
   // decide whether to switch to the full_energy option
 
   if (!full_flag) {
@@ -454,14 +494,14 @@ void FixGCMC::init()
 
   int *type = atom->type;
 
-  if (mode == ATOM) {
+  if (exchmode == EXCHATOM) {
     if (ngcmc_type <= 0 || ngcmc_type > atom->ntypes)
       error->all(FLERR,"Invalid atom type in fix gcmc command");
   }
 
-  // if mode == ATOM, warn if any deletable atom has a mol ID
+  // if atoms are exchanged, warn if any deletable atom has a mol ID
 
-  if ((mode == ATOM) && atom->molecule_flag) {
+  if ((exchmode == EXCHATOM) && atom->molecule_flag) {
     tagint *molecule = atom->molecule;
     int flag = 0;
     for (int i = 0; i < atom->nlocal; i++)
@@ -474,9 +514,9 @@ void FixGCMC::init()
        "Fix gcmc cannot exchange individual atoms belonging to a molecule");
   }
 
-  // if mode == MOLECULE, check for unset mol IDs
+  // if molecules are exchanged or moved, check for unset mol IDs
 
-  if (mode == MOLECULE) {
+  if (exchmode == EXCHMOL || movemode == MOVEMOL) {
     tagint *molecule = atom->molecule;
     int *mask = atom->mask;
     int flag = 0;
@@ -490,11 +530,11 @@ void FixGCMC::init()
        "All mol IDs should be set for fix gcmc group atoms");
   }
 
-  if (((mode == MOLECULE) && (atom->molecule_flag == 0)) ||
-      ((mode == MOLECULE) && (!atom->tag_enable || !atom->map_style)))
-    error->all(FLERR,
-               "Fix gcmc molecule command requires that "
-               "atoms have molecule attributes");
+  if (exchmode == EXCHMOL || movemode == MOVEMOL)
+    if (atom->molecule_flag == 0 || !atom->tag_enable || !atom->map_style)
+      error->all(FLERR,
+       "Fix gcmc molecule command requires that "
+       "atoms have molecule attributes");
 
   // if rigidflag defined, check for rigid/small fix
   // its molecule template must be same as this one
@@ -566,7 +606,7 @@ void FixGCMC::init()
 
   // create a new group for temporary use with selected molecules
 
-  if (mode == MOLECULE) {
+  if (exchmode == EXCHMOL || movemode == MOVEMOL) {
     char **group_arg = new char*[3];
     // create unique group name for atoms to be rotated
     int len = strlen(id) + 30;
@@ -586,10 +626,10 @@ void FixGCMC::init()
     delete [] group_arg;
   }
 
-  // get all of the needed molecule data if mode == MOLECULE,
-  // otherwise just get the gas mass
+  // get all of the needed molecule data if exchanging
+  // or moving molecules, otherwise just get the gas mass
 
-  if (mode == MOLECULE) {
+  if (exchmode == EXCHMOL || movemode == MOVEMOL) {
 
     onemols[imol]->compute_mass();
     onemols[imol]->compute_com();
@@ -644,6 +684,12 @@ void FixGCMC::init()
   imagezero = ((imageint) IMGMAX << IMG2BITS) |
              ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
+  // warning if group id is "all"
+
+  if (groupbit & 1)
+    error->warning(FLERR, "Fix gcmc is being applied "
+                   "to the default group all");
+    
   // construct group bitmask for all new atoms
   // aggregated over all group keywords
 
@@ -668,6 +714,12 @@ void FixGCMC::init()
     }
   }
 
+  // Current implementation is broken using
+  // full_flag on molecules on more than one processor.
+  // Print error if this is the current mode
+  if (full_flag && (exchmode == EXCHMOL || movemode == MOVEMOL) && comm->nprocs > 1)
+    error->all(FLERR,"fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process.");
+
 }
 
 /* ----------------------------------------------------------------------
@@ -713,27 +765,21 @@ void FixGCMC::pre_exchange()
         error->warning(FLERR,"Energy of old configuration in "
                        "fix gcmc is > MAXENERGYTEST.");
 
-    if (mode == MOLECULE) {
-      for (int i = 0; i < ncycles; i++) {
-        int random_int_fraction =
-          static_cast(random_equal->uniform()*ncycles) + 1;
-        if (random_int_fraction <= nmcmoves) {
-          if (random_equal->uniform() < 0.5) attempt_molecule_translation_full();
-          else attempt_molecule_rotation_full();
-        } else {
-          if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
-          else attempt_molecule_insertion_full();
-        }
-      }
-    } else {
-      for (int i = 0; i < ncycles; i++) {
-        int random_int_fraction =
-          static_cast(random_equal->uniform()*ncycles) + 1;
-        if (random_int_fraction <= nmcmoves) {
-          attempt_atomic_translation_full();
-        } else {
-          if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full();
+    for (int i = 0; i < ncycles; i++) {
+      int ixm = static_cast(random_equal->uniform()*ncycles) + 1;
+      if (ixm <= nmcmoves) {
+        double xmcmove = random_equal->uniform();
+        if (xmcmove < patomtrans) attempt_atomic_translation_full();
+        else if (xmcmove < patomtrans+pmoltrans) attempt_molecule_translation_full();
+        else attempt_molecule_rotation_full();
+      } else {
+        double xgcmc = random_equal->uniform();
+        if (exchmode == EXCHATOM) {
+          if (xgcmc < 0.5) attempt_atomic_deletion_full();
           else attempt_atomic_insertion_full();
+        } else {
+          if (xgcmc < 0.5) attempt_molecule_deletion_full();
+          else attempt_molecule_insertion_full();
         }
       }
     }
@@ -746,27 +792,21 @@ void FixGCMC::pre_exchange()
 
   } else {
 
-    if (mode == MOLECULE) {
-      for (int i = 0; i < ncycles; i++) {
-        int random_int_fraction =
-          static_cast(random_equal->uniform()*ncycles) + 1;
-        if (random_int_fraction <= nmcmoves) {
-          if (random_equal->uniform() < 0.5) attempt_molecule_translation();
-          else attempt_molecule_rotation();
-        } else {
-          if (random_equal->uniform() < 0.5) attempt_molecule_deletion();
-          else attempt_molecule_insertion();
-        }
-      }
-    } else {
-      for (int i = 0; i < ncycles; i++) {
-        int random_int_fraction =
-          static_cast(random_equal->uniform()*ncycles) + 1;
-        if (random_int_fraction <= nmcmoves) {
-          attempt_atomic_translation();
-        } else {
-          if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
+    for (int i = 0; i < ncycles; i++) {
+      int ixm = static_cast(random_equal->uniform()*ncycles) + 1;
+      if (ixm <= nmcmoves) {
+        double xmcmove = random_equal->uniform();
+        if (xmcmove < patomtrans) attempt_atomic_translation();
+        else if (xmcmove < patomtrans+pmoltrans) attempt_molecule_translation();
+        else attempt_molecule_rotation();
+      } else {
+        double xgcmc = random_equal->uniform();
+        if (exchmode == EXCHATOM) {
+          if (xgcmc < 0.5) attempt_atomic_deletion();
           else attempt_atomic_insertion();
+        } else {
+          if (xgcmc < 0.5) attempt_molecule_deletion();
+          else attempt_molecule_insertion();
         }
       }
     }
@@ -1116,14 +1156,19 @@ void FixGCMC::attempt_molecule_rotation()
                    "fix gcmc is > MAXENERGYTEST.");
 
   int *mask = atom->mask;
+  int nmolcoords = 0;
   for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == rotation_molecule) {
       mask[i] |= molecule_group_bit;
+      nmolcoords++;
     } else {
       mask[i] &= molecule_group_inversebit;
     }
   }
 
+  if (nmolcoords > nmaxmolatoms)
+    grow_molecule_arrays(nmolcoords);
+  
   double com[3];
   com[0] = com[1] = com[2] = 0.0;
   group->xcm(molecule_group,gas_mass,com);
@@ -1156,13 +1201,13 @@ void FixGCMC::attempt_molecule_rotation()
       xtmp[0] -= com[0];
       xtmp[1] -= com[1];
       xtmp[2] -= com[2];
-      MathExtra::matvec(rotmat,xtmp,atom_coord[n]);
-      atom_coord[n][0] += com[0];
-      atom_coord[n][1] += com[1];
-      atom_coord[n][2] += com[2];
-      xtmp[0] = atom_coord[n][0];
-      xtmp[1] = atom_coord[n][1];
-      xtmp[2] = atom_coord[n][2];
+      MathExtra::matvec(rotmat,xtmp,molcoords[n]);
+      molcoords[n][0] += com[0];
+      molcoords[n][1] += com[1];
+      molcoords[n][2] += com[2];
+      xtmp[0] = molcoords[n][0];
+      xtmp[1] = molcoords[n][1];
+      xtmp[2] = molcoords[n][2];
       domain->remap(xtmp);
       if (!domain->inside(xtmp))
         error->one(FLERR,"Fix gcmc put atom outside box");
@@ -1181,9 +1226,9 @@ void FixGCMC::attempt_molecule_rotation()
     for (int i = 0; i < atom->nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
         image[i] = imagezero;
-        x[i][0] = atom_coord[n][0];
-        x[i][1] = atom_coord[n][1];
-        x[i][2] = atom_coord[n][2];
+        x[i][0] = molcoords[n][0];
+        x[i][1] = molcoords[n][1];
+        x[i][2] = molcoords[n][2];
         domain->remap(x[i],image[i]);
         n++;
       }
@@ -1303,18 +1348,18 @@ void FixGCMC::attempt_molecule_insertion()
   bool procflag[natoms_per_molecule];
 
   for (int i = 0; i < natoms_per_molecule; i++) {
-    MathExtra::matvec(rotmat,onemols[imol]->x[i],atom_coord[i]);
-    atom_coord[i][0] += com_coord[0];
-    atom_coord[i][1] += com_coord[1];
-    atom_coord[i][2] += com_coord[2];
+    MathExtra::matvec(rotmat,onemols[imol]->x[i],molcoords[i]);
+    molcoords[i][0] += com_coord[0];
+    molcoords[i][1] += com_coord[1];
+    molcoords[i][2] += com_coord[2];
 
     // use temporary variable for remapped position
-    // so unmapped position is preserved in atom_coord
+    // so unmapped position is preserved in molcoords
 
     double xtmp[3];
-    xtmp[0] = atom_coord[i][0];
-    xtmp[1] = atom_coord[i][1];
-    xtmp[2] = atom_coord[i][2];
+    xtmp[0] = molcoords[i][0];
+    xtmp[1] = molcoords[i][1];
+    xtmp[2] = molcoords[i][2];
     domain->remap(xtmp);
     if (!domain->inside(xtmp))
       error->one(FLERR,"Fix gcmc put atom outside box");
@@ -1372,7 +1417,7 @@ void FixGCMC::attempt_molecule_insertion()
 
     for (int i = 0; i < natoms_per_molecule; i++) {
       if (procflag[i]) {
-        atom->avec->create_atom(onemols[imol]->type[i],atom_coord[i]);
+        atom->avec->create_atom(onemols[imol]->type[i],molcoords[i]);
         int m = atom->nlocal - 1;
 
         // add to groups
@@ -1772,14 +1817,19 @@ void FixGCMC::attempt_molecule_rotation_full()
   double energy_before = energy_stored;
 
   int *mask = atom->mask;
+  int nmolcoords = 0;
   for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == rotation_molecule) {
       mask[i] |= molecule_group_bit;
+      nmolcoords++;
     } else {
       mask[i] &= molecule_group_inversebit;
     }
   }
 
+  if (nmolcoords > nmaxmolatoms)
+    grow_molecule_arrays(nmolcoords);
+  
   double com[3];
   com[0] = com[1] = com[2] = 0.0;
   group->xcm(molecule_group,gas_mass,com);
@@ -1803,14 +1853,14 @@ void FixGCMC::attempt_molecule_rotation_full()
 
   double **x = atom->x;
   imageint *image = atom->image;
-  imageint image_orig[natoms_per_molecule];
+  
   int n = 0;
   for (int i = 0; i < atom->nlocal; i++) {
     if (mask[i] & molecule_group_bit) {
-      atom_coord[n][0] = x[i][0];
-      atom_coord[n][1] = x[i][1];
-      atom_coord[n][2] = x[i][2];
-      image_orig[n] = image[i];
+      molcoords[n][0] = x[i][0];
+      molcoords[n][1] = x[i][1];
+      molcoords[n][2] = x[i][2];
+      molimage[n] = image[i];
       double xtmp[3];
       domain->unmap(x[i],image[i],xtmp);
       xtmp[0] -= com[0];
@@ -1840,10 +1890,10 @@ void FixGCMC::attempt_molecule_rotation_full()
     int n = 0;
     for (int i = 0; i < atom->nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
-        x[i][0] = atom_coord[n][0];
-        x[i][1] = atom_coord[n][1];
-        x[i][2] = atom_coord[n][2];
-        image[i] = image_orig[n];
+        x[i][0] = molcoords[n][0];
+        x[i][1] = molcoords[n][1];
+        x[i][2] = molcoords[n][2];
+        image[i] = molimage[n];
         n++;
       }
     }
@@ -1865,8 +1915,17 @@ void FixGCMC::attempt_molecule_deletion_full()
 
   double energy_before = energy_stored;
 
+  // check nmolq, grow arrays if necessary
+
+  int nmolq = 0;
+  for (int i = 0; i < atom->nlocal; i++)
+    if (atom->molecule[i] == deletion_molecule)
+      if (atom->q_flag) nmolq++;
+  
+  if (nmolq > nmaxmolatoms)
+    grow_molecule_arrays(nmolq);
+  
   int m = 0;
-  double q_tmp[natoms_per_molecule];
   int tmpmask[atom->nlocal];
   for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == deletion_molecule) {
@@ -1874,7 +1933,7 @@ void FixGCMC::attempt_molecule_deletion_full()
       atom->mask[i] = exclusion_group_bit;
       toggle_intramolecular(i);
       if (atom->q_flag) {
-        q_tmp[m] = atom->q[i];
+        molq[m] = atom->q[i];
         m++;
         atom->q[i] = 0.0;
       }
@@ -1907,7 +1966,7 @@ void FixGCMC::attempt_molecule_deletion_full()
         atom->mask[i] = tmpmask[i];
         toggle_intramolecular(i);
         if (atom->q_flag) {
-          atom->q[i] = q_tmp[m];
+          atom->q[i] = molq[m];
           m++;
         }
       }
@@ -2140,7 +2199,7 @@ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord)
   for (int j = 0; j < nall; j++) {
 
     if (i == j) continue;
-    if (mode == MOLECULE)
+    if (exchmode == EXCHMOL || movemode == MOVEMOL)
       if (imolecule == molecule[j]) continue;
 
     delx = coord[0] - x[j][0];
@@ -2197,7 +2256,7 @@ double FixGCMC::energy_full()
   comm->borders();
   if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
   if (modify->n_pre_neighbor) modify->pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
   int eflag = 1;
   int vflag = 0;
 
@@ -2212,9 +2271,10 @@ double FixGCMC::energy_full()
     tagint *molecule = atom->molecule;
     int nall = atom->nlocal + atom->nghost;
     for (int i = 0; i < atom->nlocal; i++) {
-      if (mode == MOLECULE) imolecule = molecule[i];
+      if (exchmode == EXCHMOL || movemode == MOVEMOL)
+        imolecule = molecule[i];
       for (int j = i+1; j < nall; j++) {
-        if (mode == MOLECULE)
+        if (exchmode == EXCHMOL || movemode == MOVEMOL)
           if (imolecule == molecule[j]) continue;
 
         delx = x[i][0] - x[j][0];
@@ -2352,7 +2412,7 @@ void FixGCMC::update_gas_atoms_list()
 
   if (regionflag) {
 
-    if (mode == MOLECULE) {
+    if (exchmode == EXCHMOL || movemode == MOVEMOL) {
 
       tagint maxmol = 0;
       for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
@@ -2479,3 +2539,10 @@ void FixGCMC::restart(char *buf)
 
   next_reneighbor = static_cast (list[n++]);
 }
+
+void FixGCMC::grow_molecule_arrays(int nmolatoms) {
+    nmaxmolatoms = nmolatoms;
+    molcoords = memory->grow(molcoords,nmaxmolatoms,3,"gcmc:molcoords");
+    molq = memory->grow(molq,nmaxmolatoms,"gcmc:molq");
+    molimage = memory->grow(molimage,nmaxmolatoms,"gcmc:molimage");
+}
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 3656a1df58..77dda17fda 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -57,17 +57,20 @@ class FixGCMC : public Fix {
   double memory_usage();
   void write_restart(FILE *);
   void restart(char *);
-
+  void grow_molecule_arrays(int);
+  
  private:
   int molecule_group,molecule_group_bit;
   int molecule_group_inversebit;
   int exclusion_group,exclusion_group_bit;
   int ngcmc_type,nevery,seed;
   int ncycles,nexchanges,nmcmoves;
+  double patomtrans, pmoltrans, pmolrotate, pmctot;
   int ngas;                 // # of gas atoms on all procs
   int ngas_local;           // # of gas atoms on this proc
   int ngas_before;          // # of gas atoms on procs < this proc
-  int mode;                 // ATOM or MOLECULE
+  int exchmode;             // exchange ATOM or MOLECULE
+  int movemode;             // move ATOM or MOLECULE
   int regionflag;           // 0 = anywhere in box, 1 = specific region
   int iregion;              // gcmc region
   char *idregion;           // gcmc region id
@@ -75,7 +78,8 @@ class FixGCMC : public Fix {
   bool charge_flag;         // true if user specified atomic charge
   bool full_flag;           // true if doing full system energy calculations
 
-  int natoms_per_molecule;  // number of atoms in each gas molecule
+  int natoms_per_molecule;  // number of atoms in each inserted molecule
+  int nmaxmolatoms;         // number of atoms allocated for molecule arrays
 
   int groupbitall;          // group bitmask for inserted atoms
   int ngroups;              // number of group-ids for inserted atoms
@@ -110,7 +114,9 @@ class FixGCMC : public Fix {
   double *sublo,*subhi;
   int *local_gas_list;
   double **cutsq;
-  double **atom_coord;
+  double **molcoords;
+  double *molq;
+  imageint *molimage;
   imageint imagezero;
   double overlap_cutoffsq; // square distance cutoff for overlap 
   int overlap_flag;
@@ -126,8 +132,6 @@ class FixGCMC : public Fix {
 
   class Molecule **onemols;
   int imol,nmol;
-  double **coords;
-  imageint *imageflags;
   class Fix *fixrigid, *fixshake;
   int rigidflag, shakeflag;
   char *idrigid, *idshake;
@@ -223,6 +227,12 @@ W: Energy of old configuration in fix gcmc is > MAXENERGYTEST.
 This probably means that a pair of atoms are closer than the 
 overlap cutoff distance for keyword overlap_cutoff.
 
+W: Fix gcmc is being applied to the default group all
+
+This is allowed, but it will result in Monte Carlo moves
+being performed on all the atoms in the system, which is
+often not what is intended.
+
 E: Invalid atom type in fix gcmc command
 
 The atom type specified in the gcmc command does not exist.
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index ede89a83c2..fa47944cd5 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -47,6 +47,10 @@ static const char *keywords[] = {
 
 PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp)
 {
+  if (comm->me == 0)
+    error->warning(FLERR,"The pair_style meam command is unsupported. "
+                   "Please use pair_style meam/c instead");
+
   single_enable = 0;
   restartinfo = 0;
   one_coeff = 1;
diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h
index 9be66ca21d..3fcc89f4ba 100644
--- a/src/MISC/dump_xtc.h
+++ b/src/MISC/dump_xtc.h
@@ -21,13 +21,7 @@ DumpStyle(xtc,DumpXTC)
 #define LMP_DUMP_XTC_H
 
 #include "dump.h"
-
-#ifdef LAMMPS_XDR
 #include "xdr_compat.h"
-#else
-#include "rpc/rpc.h"
-#include "rpc/xdr.h"
-#endif
 
 namespace LAMMPS_NS {
 
diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp
index 8a6b7937b5..c0384adc41 100644
--- a/src/MISC/fix_efield.cpp
+++ b/src/MISC/fix_efield.cpp
@@ -55,6 +55,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
+  virial_flag = 1;
 
   qe2f = force->qe2f;
   xstr = ystr = zstr = NULL;
@@ -257,6 +258,11 @@ void FixEfield::post_force(int vflag)
   imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
+  // energy and virial setup
+
+  if (vflag) v_setup(vflag);
+  else evflag = 0;
+
   // reallocate efield array if necessary
 
   if (varflag == ATOM && atom->nmax > maxatom) {
@@ -281,6 +287,7 @@ void FixEfield::post_force(int vflag)
 
   double **x = atom->x;
   double fx,fy,fz;
+  double v[6];
 
   // constant efield
 
@@ -306,6 +313,15 @@ void FixEfield::post_force(int vflag)
           fsum[1] += fx;
           fsum[2] += fy;
           fsum[3] += fz;
+          if (evflag) {
+            v[0] = fx*unwrap[0];
+            v[1] = fy*unwrap[1];
+            v[2] = fz*unwrap[2];
+            v[3] = fx*unwrap[1];
+            v[4] = fx*unwrap[2];
+            v[5] = fy*unwrap[2];
+            v_tally(i, v);
+          }
         }
     }
 
diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp
index 12bc777b90..9483070fee 100644
--- a/src/MISC/xdr_compat.cpp
+++ b/src/MISC/xdr_compat.cpp
@@ -1,5 +1,3 @@
-#ifdef LAMMPS_XDR
-
 #include 
 #include 
 #include 
@@ -714,9 +712,3 @@ xdrstdio_putuint32 (XDR *xdrs, xdr_uint32_t *ip)
 }
 #endif
 
-#else
-/* satisfy compilers that do not like to compile empty files. */
-static void i_am_a_dummy_subroutine(void) {
-  return;
-}
-#endif
diff --git a/src/MISC/xdr_compat.h b/src/MISC/xdr_compat.h
index ac318aa58c..605374c47f 100644
--- a/src/MISC/xdr_compat.h
+++ b/src/MISC/xdr_compat.h
@@ -60,7 +60,7 @@ extern "C" {
 
 typedef int bool_t;
 
-#if defined(__MINGW32__)
+#if defined(__MINGW32__) || defined(__APPLE__)
 typedef char * caddr_t;
 typedef unsigned int u_int;
 #endif
diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index 4d9007adb7..6e145efa10 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -609,18 +609,22 @@ double AngleTable::splint(double *xa, double *ya, double *y2a, int n, double x)
 
 void AngleTable::uf_lookup(int type, double x, double &u, double &f)
 {
-  int itable;
-  double fraction,a,b;
+  if (!ISFINITE(x)) {
+    error->one(FLERR,"Illegal angle in angle style table");
+  }
 
-  Table *tb = &tables[tabindex[type]];
+  double fraction,a,b;
+  const Table *tb = &tables[tabindex[type]];
+  int itable = static_cast (x * tb->invdelta);
+
+  if (itable < 0) itable = 0;
+  if (itable >= tablength) itable = tablength-1;
 
   if (tabstyle == LINEAR) {
-    itable = static_cast ( x * tb->invdelta);
     fraction = (x - tb->ang[itable]) * tb->invdelta;
     u = tb->e[itable] + fraction*tb->de[itable];
     f = tb->f[itable] + fraction*tb->df[itable];
   } else if (tabstyle == SPLINE) {
-    itable = static_cast ( x * tb->invdelta);
     fraction = (x - tb->ang[itable]) * tb->invdelta;
 
     b = (x - tb->ang[itable]) * tb->invdelta;
@@ -640,17 +644,21 @@ void AngleTable::uf_lookup(int type, double x, double &u, double &f)
 
 void AngleTable::u_lookup(int type, double x, double &u)
 {
-  int itable;
-  double fraction,a,b;
+  if (!ISFINITE(x)) {
+    error->one(FLERR,"Illegal angle in angle style table");
+  }
 
-  Table *tb = &tables[tabindex[type]];
+  double fraction,a,b;
+  const Table *tb = &tables[tabindex[type]];
+  int itable = static_cast ( x * tb->invdelta);
+
+  if (itable < 0) itable = 0;
+  if (itable >= tablength) itable = tablength-1;
 
   if (tabstyle == LINEAR) {
-    itable = static_cast ( x * tb->invdelta);
     fraction = (x - tb->ang[itable]) * tb->invdelta;
     u = tb->e[itable] + fraction*tb->de[itable];
   } else if (tabstyle == SPLINE) {
-    itable = static_cast ( x * tb->invdelta);
     fraction = (x - tb->ang[itable]) * tb->invdelta;
 
     b = (x - tb->ang[itable]) * tb->invdelta;
diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp
new file mode 100644
index 0000000000..4e409b7a72
--- /dev/null
+++ b/src/MOLECULE/bond_gromos.cpp
@@ -0,0 +1,210 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "bond_gromos.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondGromos::BondGromos(LAMMPS *lmp) : Bond(lmp)
+{
+  reinitflag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondGromos::~BondGromos()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(r0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondGromos::compute(int eflag, int vflag)
+{
+  int i1,i2,n,type;
+  double delx,dely,delz,ebond,fbond;
+
+  ebond = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nbondlist; n++) {
+    i1 = bondlist[n][0];
+    i2 = bondlist[n][1];
+    type = bondlist[n][2];
+
+    delx = x[i1][0] - x[i2][0];
+    dely = x[i1][1] - x[i2][1];
+    delz = x[i1][2] - x[i2][2];
+
+    const double rsq = delx*delx + dely*dely + delz*delz;
+    const double dr = rsq - r0[type]*r0[type];
+    const double kdr = k[type]*dr;
+
+    // force & energy
+
+    fbond = -4.0 * kdr;
+    if (eflag) ebond = kdr*dr;
+
+    // apply force to each of 2 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += delx*fbond;
+      f[i1][1] += dely*fbond;
+      f[i1][2] += delz*fbond;
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= delx*fbond;
+      f[i2][1] -= dely*fbond;
+      f[i2][2] -= delz*fbond;
+    }
+
+    if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondGromos::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memory->create(k,n+1,"bond:k");
+  memory->create(r0,n+1,"bond:r0");
+
+  memory->create(setflag,n+1,"bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondGromos::coeff(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Incorrect args for bond coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
+
+  double k_one = force->numeric(FLERR,arg[1]);
+  double r0_one = force->numeric(FLERR,arg[2]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    r0[i] = r0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   return an equilbrium bond length
+------------------------------------------------------------------------- */
+
+double BondGromos::equilibrium_distance(int i)
+{
+  return r0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void BondGromos::write_restart(FILE *fp)
+{
+  fwrite(&k[1],sizeof(double),atom->nbondtypes,fp);
+  fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void BondGromos::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&k[1],sizeof(double),atom->nbondtypes,fp);
+    fread(&r0[1],sizeof(double),atom->nbondtypes,fp);
+  }
+  MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondGromos::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g\n",i,k[i],r0[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondGromos::single(int type, double rsq, int i, int j,
+                        double &fforce)
+{
+  double dr = rsq - r0[type]*r0[type];
+  fforce = -4.0*k[type] * dr;
+  return k[type]*dr*dr;
+}
+
+/* ----------------------------------------------------------------------
+    Return ptr to internal members upon request.
+------------------------------------------------------------------------ */
+void *BondGromos::extract( char *str, int &dim )
+{
+  dim = 1;
+  if( strcmp(str,"kappa")==0) return (void*) k;
+  if( strcmp(str,"r0")==0) return (void*) r0;
+  return NULL;
+}
diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h
new file mode 100644
index 0000000000..dafe85e92b
--- /dev/null
+++ b/src/MOLECULE/bond_gromos.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(gromos,BondGromos)
+
+#else
+
+#ifndef LMP_BOND_GROMOS_H
+#define LMP_BOND_GROMOS_H
+
+#include 
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondGromos : public Bond {
+ public:
+  BondGromos(class LAMMPS *);
+  virtual ~BondGromos();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_distance(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, double, int, int, double &);
+  virtual void *extract(char *, int &);
+
+ protected:
+  double *k,*r0;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 38cbe7e406..4f8db66757 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -590,29 +590,29 @@ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x)
 
 void BondTable::uf_lookup(int type, double x, double &u, double &f)
 {
-  int itable;
+  if (!ISFINITE(x)) {
+    error->one(FLERR,"Illegal bond in bond style table");
+  }
+
   double fraction,a,b;
   char estr[128];
-
-  Table *tb = &tables[tabindex[type]];
-  if (x < tb->lo) {
+  const Table *tb = &tables[tabindex[type]];
+  const int itable = static_cast ((x - tb->lo) * tb->invdelta);
+  if (itable < 0) {
     sprintf(estr,"Bond length < table inner cutoff: "
             "type %d length %g",type,x);
     error->one(FLERR,estr);
-  }
-  if (x > tb->hi) {
+  } else if (itable >= tablength) {
     sprintf(estr,"Bond length > table outer cutoff: "
             "type %d length %g",type,x);
     error->one(FLERR,estr);
   }
 
   if (tabstyle == LINEAR) {
-    itable = static_cast ((x - tb->lo) * tb->invdelta);
     fraction = (x - tb->r[itable]) * tb->invdelta;
     u = tb->e[itable] + fraction*tb->de[itable];
     f = tb->f[itable] + fraction*tb->df[itable];
   } else if (tabstyle == SPLINE) {
-    itable = static_cast ((x - tb->lo) * tb->invdelta);
     fraction = (x - tb->r[itable]) * tb->invdelta;
 
     b = (x - tb->r[itable]) * tb->invdelta;
@@ -633,19 +633,28 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f)
 
 void BondTable::u_lookup(int type, double x, double &u)
 {
-  int itable;
-  double fraction,a,b;
+  if (!ISFINITE(x)) {
+    error->one(FLERR,"Illegal bond in bond style table");
+  }
 
-  Table *tb = &tables[tabindex[type]];
-  x = MAX(x,tb->lo);
-  x = MIN(x,tb->hi);
+  double fraction,a,b;
+  char estr[128];
+  const Table *tb = &tables[tabindex[type]];
+  const int itable = static_cast ((x - tb->lo) * tb->invdelta);
+  if (itable < 0) {
+    sprintf(estr,"Bond length < table inner cutoff: "
+            "type %d length %g",type,x);
+    error->one(FLERR,estr);
+  } else if (itable >= tablength) {
+    sprintf(estr,"Bond length > table outer cutoff: "
+            "type %d length %g",type,x);
+    error->one(FLERR,estr);
+  }
 
   if (tabstyle == LINEAR) {
-    itable = static_cast ((x - tb->lo) * tb->invdelta);
     fraction = (x - tb->r[itable]) * tb->invdelta;
     u = tb->e[itable] + fraction*tb->de[itable];
   } else if (tabstyle == SPLINE) {
-    itable = static_cast ((x - tb->lo) * tb->invdelta);
     fraction = (x - tb->r[itable]) * tb->invdelta;
 
     b = (x - tb->r[itable]) * tb->invdelta;
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index 551e049238..56106cc3e0 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -76,6 +76,7 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) :
   restart_peratom = 1;
   peatom_flag = 1;
   virial_flag = 1;
+  thermo_virial = 1;
   peratom_freq = 1;
   scalar_flag = 1;
   global_freq = 1;
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 6e48bfa146..0b282b77ef 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -542,8 +542,8 @@ void DumpCustomMPIIO::write_string(int n, double *mybuf)
 
 #if defined(_OPENMP)
     int nthreads = omp_get_max_threads();
-    if (nthreads > 1)
-      nsme = convert_string_omp(n,mybuf);
+    if ((nthreads > 1) && !(lmp->kokkos))
+      nsme = convert_string_omp(n,mybuf); // not (yet) compatible with Kokkos
     else
       nsme = convert_string(n,mybuf);
 #else
diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp
index b5bfa926a1..fba198c814 100644
--- a/src/MSCG/fix_mscg.cpp
+++ b/src/MSCG/fix_mscg.cpp
@@ -19,6 +19,7 @@
 #include 
 #include 
 #include "fix_mscg.h"
+#include "mscg.h"
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h
index f6dcf4f0f6..2c235d436a 100644
--- a/src/MSCG/fix_mscg.h
+++ b/src/MSCG/fix_mscg.h
@@ -21,7 +21,6 @@ FixStyle(mscg,FixMSCG)
 #define LMP_FIX_MSCG_H
 
 #include "fix.h"
-#include "mscg.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/Makefile b/src/Makefile
index c7b20dcb13..03f4072132 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -53,18 +53,19 @@ endif
 # PACKEXT    = subset that require an external (downloaded) library
 
 PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
-	  granular kim kokkos kspace manybody mc meam misc molecule \
-	  mpiio mscg opt peri poems \
+	  granular kim kokkos kspace latte manybody mc meam misc \
+	  molecule mpiio mscg opt peri poems \
 	  python qeq reax replica rigid shock snap srd voronoi
 
 PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
 	   user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
-	   user-intel user-lb user-manifold user-meamc user-mgpt user-misc user-molfile \
+	   user-intel user-lb user-manifold user-meamc user-meso \
+	   user-mgpt user-misc user-molfile \
 	   user-netcdf user-omp user-phonon user-qmmm user-qtb \
 	   user-quip user-reaxc user-smd user-smtbq user-sph user-tally \
-	   user-vtk
+	   user-uef user-vtk
 
-PACKLIB = compress gpu kim kokkos meam mpiio mscg poems \
+PACKLIB = compress gpu kim kokkos latte meam mpiio mscg poems \
 	  python reax voronoi \
 	  user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
 	  user-netcdf user-qmmm user-quip user-smd user-vtk
@@ -99,6 +100,7 @@ help:
 	@echo ''
 	@echo 'make package                 list available packages and their dependencies'
 	@echo 'make package-status (ps)     status of all packages'
+	@echo 'make package-installed (pi)  list of installed packages'
 	@echo 'make yes-package             install a single pgk in src dir'
 	@echo 'make no-package              remove a single pkg from src dir'
 	@echo 'make yes-all                 install all pgks in src dir'
@@ -116,7 +118,8 @@ help:
 	@echo 'make package-overwrite   replace package files with src files'
 	@echo 'make package-diff (pd)   diff src files against package files'
 	@echo ''
-	@echo 'make lib-package         download/build/install a package library'
+	@echo 'make lib-package         help for download/build/install a package library'
+	@echo 'make lib-package args="..."    download/build/install a package library'
 	@echo 'make purge               purge obsolete copies of source files'
 	@echo ''
 	@echo 'make machine             build LAMMPS for machine'
@@ -223,7 +226,7 @@ mpi-stubs:
 	@cd STUBS; $(MAKE) clean; $(MAKE)
 
 # install LAMMPS shared lib and Python wrapper for Python usage
-# include python package settings to 
+# include python package settings to
 #   automatically adapt name of python interpreter
 
 sinclude ../lib/python/Makefile.lammps
@@ -258,6 +261,7 @@ package:
 	@echo 'make package                 list available packages'
 	@echo 'make package                 list available packages'
 	@echo 'make package-status (ps)     status of all packages'
+	@echo 'make package-installed (pi)  list of installed packages'
 	@echo 'make yes-package             install a single pgk in src dir'
 	@echo 'make no-package              remove a single pkg from src dir'
 	@echo 'make yes-all                 install all pgks in src dir'
@@ -338,19 +342,21 @@ no-%:
         fi;
 
 # download/build/install a package library
+# update the timestamp on main.cpp to trigger a relink with "make machine"
 
 lib-%:
 	@if [ -e ../lib/$(LIBDIR)/Install.py ]; then \
 	  echo "Installing lib $(@:lib-%=%)"; \
-	  cd ../lib/$(LIBDIR); python Install.py $(args); \
+	  ( cd ../lib/$(LIBDIR); $(PYTHON) Install.py $(args) ); \
 	elif [ -e ../lib/$(LIBUSERDIR)/Install.py ]; then \
 	  echo "Installing lib $(@:lib-user-%=%)"; \
-	  cd ../lib/$(LIBUSERDIR); python Install.py $(args); \
+	  ( cd ../lib/$(LIBUSERDIR); $(PYTHON) Install.py $(args) ); \
 	else \
 	  echo "Install script for lib $(@:lib-%=%) does not exist"; \
-	fi;
+	fi; touch main.cpp
 
 # status = list src files that differ from package files
+# installed = list of installed packages
 # update = replace src files with newer package files
 # overwrite = overwrite package files with newer src files
 # diff = show differences between src and package files
@@ -361,12 +367,16 @@ package-status ps:
 	@echo ''
 	@for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p status; done
 
-package-update pu:
+package-installed pi:
+	@for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p installed; done
+	@for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p installed; done
+
+package-update pu: purge
 	@for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p update; done
 	@echo ''
 	@for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p update; done
 
-package-overwrite:
+package-overwrite: purge
 	@for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p overwrite; done
 	@echo ''
 	@for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p overwrite; done
diff --git a/src/OPT/Install.sh b/src/OPT/Install.sh
index ca1231c615..c6ae2b914b 100644
--- a/src/OPT/Install.sh
+++ b/src/OPT/Install.sh
@@ -46,3 +46,5 @@ action pair_lj_long_coul_long_opt.cpp pair_lj_long_coul_long.cpp
 action pair_lj_long_coul_long_opt.h pair_lj_long_coul_long.cpp
 action pair_morse_opt.cpp
 action pair_morse_opt.h
+action pair_ufm_opt.cpp
+action pair_ufm_opt.h
diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp
index 9004e5c93c..678d2d8bc4 100644
--- a/src/OPT/pair_lj_long_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_long_coul_long_opt.cpp
@@ -726,7 +726,7 @@ void PairLJLongCoulLongOpt::eval_outer()
   double cut_in_off_sq = cut_in_off*cut_in_off;
   double cut_in_on_sq = cut_in_on*cut_in_on;
 
-  ineighn = (ineigh = listouter->ilist)+listouter->inum;
+  ineighn = (ineigh = list->ilist)+list->inum;
 
   for (; ineighfirstneigh[i])+listouter->numneigh[i];
+    jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
 
     for (; jneigh
+#include 
+#include "pair_ufm_opt.h"
+#include "atom.h"
+#include "force.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairUFMOpt::PairUFMOpt(LAMMPS *lmp) : PairUFM(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+void PairUFMOpt::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  if (evflag) {
+    if (eflag) {
+      if (force->newton_pair) return eval<1,1,1>();
+      else return eval<1,1,0>();
+    } else {
+      if (force->newton_pair) return eval<1,0,1>();
+      else return eval<1,0,0>();
+    }
+  } else {
+    if (force->newton_pair) return eval<0,0,1>();
+    else return eval<0,0,0>();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
+void PairUFMOpt::eval()
+{
+  typedef struct { double x,y,z; } vec3_t;
+
+  typedef struct {
+    double cutsq,uf1,uf2,uf3,uf4,scale,offset;
+    double _pad[2];
+  } fast_alpha_t;
+
+  int i,j,ii,jj,inum,jnum,itype,jtype,sbindex;
+  double factor_lj;
+  double evdwl = 0.0;
+
+  double** _noalias x = atom->x;
+  double** _noalias f = atom->f;
+  int* _noalias type = atom->type;
+  int nlocal = atom->nlocal;
+  double* _noalias special_lj = force->special_lj;
+
+  inum = list->inum;
+  int* _noalias ilist = list->ilist;
+  int** _noalias firstneigh = list->firstneigh;
+  int* _noalias numneigh = list->numneigh;
+
+  vec3_t* _noalias xx = (vec3_t*)x[0];
+  vec3_t* _noalias ff = (vec3_t*)f[0];
+
+  int ntypes = atom->ntypes;
+  int ntypes2 = ntypes*ntypes;
+
+  fast_alpha_t* _noalias fast_alpha =
+    (fast_alpha_t*) malloc(ntypes2*sizeof(fast_alpha_t));
+  for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
+    fast_alpha_t& a = fast_alpha[i*ntypes+j];
+    a.cutsq = cutsq[i+1][j+1];
+    a.uf1 = uf1[i+1][j+1];
+    a.uf2 = uf2[i+1][j+1];
+    a.uf3 = uf3[i+1][j+1];
+    a.uf4 = uf4[i+1][j+1];
+    a.scale = scale[i+1][j+1];
+    a.offset = offset[i+1][j+1];
+  }
+  fast_alpha_t* _noalias tabsix = fast_alpha;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    double xtmp = xx[i].x;
+    double ytmp = xx[i].y;
+    double ztmp = xx[i].z;
+    itype = type[i] - 1;
+    int* _noalias jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    double tmpfx = 0.0;
+    double tmpfy = 0.0;
+    double tmpfz = 0.0;
+
+    fast_alpha_t* _noalias tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      sbindex = sbmask(j);
+
+      if (sbindex == 0) {
+        double delx = xtmp - xx[j].x;
+        double dely = ytmp - xx[j].y;
+        double delz = ztmp - xx[j].z;
+        double rsq = delx*delx + dely*dely + delz*delz;
+
+        jtype = type[j] - 1;
+
+        fast_alpha_t& a = tabsixi[jtype];
+
+        if (rsq < a.cutsq) {
+          double expuf = exp(- rsq * a.uf2);
+          double fpair = a.scale * a.uf1 * expuf / (1.0 - expuf);
+
+          tmpfx += delx*fpair;
+          tmpfy += dely*fpair;
+          tmpfz += delz*fpair;
+          if (NEWTON_PAIR || j < nlocal) {
+            ff[j].x -= delx*fpair;
+            ff[j].y -= dely*fpair;
+            ff[j].z -= delz*fpair;
+          }
+
+          if (EFLAG) evdwl = - a.uf3 * log(1.0 - expuf) - a.offset;
+
+          if (EVFLAG)
+            ev_tally(i,j,nlocal,NEWTON_PAIR,
+                     evdwl,0.0,fpair,delx,dely,delz);
+        }
+
+      } else {
+        factor_lj = special_lj[sbindex];
+        j &= NEIGHMASK;
+
+        double delx = xtmp - xx[j].x;
+        double dely = ytmp - xx[j].y;
+        double delz = ztmp - xx[j].z;
+        double rsq = delx*delx + dely*dely + delz*delz;
+
+        int jtype1 = type[j];
+        jtype = jtype1 - 1;
+
+        fast_alpha_t& a = tabsixi[jtype];
+        if (rsq < a.cutsq) {
+          fast_alpha_t& a = tabsixi[jtype];
+          double expuf = exp(- rsq * a.uf2);
+          double fpair = a.scale * factor_lj * a.uf1 * expuf / (1.0 - expuf);
+
+          tmpfx += delx*fpair;
+          tmpfy += dely*fpair;
+          tmpfz += delz*fpair;
+          if (NEWTON_PAIR || j < nlocal) {
+            ff[j].x -= delx*fpair;
+            ff[j].y -= dely*fpair;
+            ff[j].z -= delz*fpair;
+          }
+
+          if (EFLAG) {
+            evdwl = - a.uf3 * log(1.0 - expuf) - a.offset;
+            evdwl *= factor_lj;
+          }
+
+          if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
+                               evdwl,0.0,fpair,delx,dely,delz);
+        }
+      }
+    }
+
+    ff[i].x += tmpfx;
+    ff[i].y += tmpfy;
+    ff[i].z += tmpfz;
+  }
+
+  free(fast_alpha); fast_alpha = 0;
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h
new file mode 100644
index 0000000000..edac708403
--- /dev/null
+++ b/src/OPT/pair_ufm_opt.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author:
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(ufm/opt,PairUFMOpt)
+
+#else
+
+#ifndef LMP_PAIR_UFM_OPT_H
+#define LMP_PAIR_UFM_OPT_H
+
+#include "pair_ufm.h"
+
+namespace LAMMPS_NS {
+
+class PairUFMOpt : public PairUFM {
+ public:
+  PairUFMOpt(class LAMMPS *);
+  void compute(int, int);
+
+ private:
+  template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index fe2168fcaa..effd06f477 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -76,6 +76,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
   time_integrate = 1;
   rigid_flag = 1;
   virial_flag = 1;
+  thermo_virial = 1;
   dof_flag = 1;
 
   MPI_Comm_rank(world,&me);
@@ -683,12 +684,14 @@ void FixPOEMS::setup(int vflag)
 
   // guestimate virial as 2x the set_v contribution
 
-  if (vflag_global)
-    for (n = 0; n < 6; n++) virial[n] *= 2.0;
-  if (vflag_atom) {
-    for (i = 0; i < nlocal; i++)
-      for (n = 0; n < 6; n++)
-        vatom[i][n] *= 2.0;
+  if (evflag) {
+    if (vflag_global)
+      for (n = 0; n < 6; n++) virial[n] *= 2.0;
+    if (vflag_atom) {
+      for (i = 0; i < nlocal; i++)
+        for (n = 0; n < 6; n++)
+          vatom[i][n] *= 2.0;
+    }
   }
 
   // use post_force() to compute initial fcm & torque
diff --git a/src/PYTHON/fix_python.cpp b/src/PYTHON/fix_python_invoke.cpp
similarity index 86%
rename from src/PYTHON/fix_python.cpp
rename to src/PYTHON/fix_python_invoke.cpp
index ffca66e77c..9a4db51d99 100644
--- a/src/PYTHON/fix_python.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -18,7 +18,7 @@
 #include 
 #include 
 #include 
-#include "fix_python.h"
+#include "fix_python_invoke.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -32,13 +32,13 @@ using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
-FixPython::FixPython(LAMMPS *lmp, int narg, char **arg) :
+FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix python command");
+  if (narg != 6) error->all(FLERR,"Illegal fix python/invoke command");
 
   nevery = force->inumeric(FLERR,arg[3]);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix python command");
+  if (nevery <= 0) error->all(FLERR,"Illegal fix python/invoke command");
 
   // ensure Python interpreter is initialized
   python->init();
@@ -48,7 +48,7 @@ FixPython::FixPython(LAMMPS *lmp, int narg, char **arg) :
   } else if (strcmp(arg[4],"end_of_step") == 0) {
     selected_callback = END_OF_STEP;
   } else {
-    error->all(FLERR,"Unsupported callback name for fix/python");
+    error->all(FLERR,"Unsupported callback name for fix python/invoke");
   }
 
   // get Python function
@@ -74,14 +74,14 @@ FixPython::FixPython(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
-int FixPython::setmask()
+int FixPythonInvoke::setmask()
 {
   return selected_callback;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixPython::end_of_step()
+void FixPythonInvoke::end_of_step()
 {
   PyGILState_STATE gstate = PyGILState_Ensure();
 
@@ -96,7 +96,7 @@ void FixPython::end_of_step()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPython::post_force(int vflag)
+void FixPythonInvoke::post_force(int vflag)
 {
   if (update->ntimestep % nevery != 0) return;
 
diff --git a/src/PYTHON/fix_python.h b/src/PYTHON/fix_python_invoke.h
similarity index 81%
rename from src/PYTHON/fix_python.h
rename to src/PYTHON/fix_python_invoke.h
index 2e740dedcd..05f0bd08c6 100644
--- a/src/PYTHON/fix_python.h
+++ b/src/PYTHON/fix_python_invoke.h
@@ -13,21 +13,22 @@
 
 #ifdef FIX_CLASS
 
-FixStyle(python,FixPython)
+FixStyle(python,FixPythonInvoke)
+FixStyle(python/invoke,FixPythonInvoke)
 
 #else
 
-#ifndef LMP_FIX_PYTHON_H
-#define LMP_FIX_PYTHON_H
+#ifndef LMP_FIX_PYTHON_INVOKE_H
+#define LMP_FIX_PYTHON_INVOKE_H
 
 #include "fix.h"
 
 namespace LAMMPS_NS {
 
-class FixPython : public Fix {
+class FixPythonInvoke : public Fix {
  public:
-  FixPython(class LAMMPS *, int, char **);
-  virtual ~FixPython() {}
+  FixPythonInvoke(class LAMMPS *, int, char **);
+  virtual ~FixPythonInvoke() {}
   int setmask();
   virtual void end_of_step();
   virtual void post_force(int);
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
new file mode 100644
index 0000000000..22d3bd065f
--- /dev/null
+++ b/src/PYTHON/fix_python_move.cpp
@@ -0,0 +1,239 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Richard Berger (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "fix_python_move.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "python.h"
+#include "error.h"
+#include "python_compat.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+
+  python->init();
+
+  py_move = NULL;
+
+  PyGILState_STATE gstate = PyGILState_Ensure();
+
+  // add current directory to PYTHONPATH
+  PyObject * py_path = PySys_GetObject("path");
+  PyList_Append(py_path, PY_STRING_FROM_STRING("."));
+
+
+  // create integrator instance
+  char * full_cls_name = arg[3];
+  char * lastpos = strrchr(full_cls_name, '.');
+
+  if (lastpos == NULL) {
+    error->all(FLERR,"Fix python/integrate requires fully qualified class name");
+  }
+
+  size_t module_name_length = strlen(full_cls_name) - strlen(lastpos);
+  size_t cls_name_length = strlen(lastpos)-1;
+
+  char * module_name = new char[module_name_length+1];
+  char * cls_name = new char[cls_name_length+1];
+  strncpy(module_name, full_cls_name, module_name_length);
+  module_name[module_name_length] = 0;
+
+  strcpy(cls_name, lastpos+1);
+
+  PyObject * pModule = PyImport_ImportModule(module_name);
+  if (!pModule) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Loading python integrator module failure");
+  }
+
+  // create LAMMPS atom type to potential file type mapping in python class
+  // by calling 'lammps_pair_style.map_coeff(name,type)'
+
+  PyObject *py_move_type = PyObject_GetAttrString(pModule, cls_name);
+  if (!py_move_type) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find integrator class in module'");
+  }
+
+  delete [] module_name;
+  delete [] cls_name;
+
+  PyObject * ptr = PY_VOID_POINTER(lmp);
+  PyObject * arglist = Py_BuildValue("(O)", ptr);
+  PyObject * py_move_obj = PyObject_CallObject(py_move_type, arglist);
+  Py_DECREF(arglist);
+
+  if (!py_move_obj) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not instantiate instance of integrator class'");
+  }
+
+  // check object interface
+  py_move = (void *) py_move_obj;
+
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixPythonMove::~FixPythonMove()
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  if(py_move) Py_DECREF((PyObject*) py_move);
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixPythonMove::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  mask |= INITIAL_INTEGRATE_RESPA;
+  mask |= FINAL_INTEGRATE_RESPA;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonMove::init()
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyObject *py_move_obj = (PyObject *) py_move;
+  PyObject *py_init = PyObject_GetAttrString(py_move_obj,"init");
+  if (!py_init) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find 'init' method'");
+  }
+  PyObject * result = PyEval_CallObject(py_init, NULL);
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonMove::initial_integrate(int vflag)
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyObject *py_move_obj = (PyObject *) py_move;
+  PyObject *py_initial_integrate = PyObject_GetAttrString(py_move_obj,"initial_integrate");
+  if (!py_initial_integrate) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find 'initial_integrate' method'");
+  }
+  PyObject * arglist = Py_BuildValue("(i)", vflag);
+  PyObject * result = PyEval_CallObject(py_initial_integrate, arglist);
+  Py_DECREF(arglist);
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonMove::final_integrate()
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyObject *py_move_obj = (PyObject *) py_move;
+  PyObject *py_final_integrate = PyObject_GetAttrString(py_move_obj,"final_integrate");
+  if (!py_final_integrate) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find 'final_integrate' method'");
+  }
+  PyObject * result = PyEval_CallObject(py_final_integrate, NULL);
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonMove::initial_integrate_respa(int vflag, int ilevel, int iloop)
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyObject *py_move_obj = (PyObject *) py_move;
+  PyObject *py_initial_integrate_respa = PyObject_GetAttrString(py_move_obj,"initial_integrate_respa");
+  if (!py_initial_integrate_respa) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find 'initial_integrate_respa' method'");
+  }
+  PyObject * arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop);
+  PyObject * result = PyEval_CallObject(py_initial_integrate_respa, arglist);
+  Py_DECREF(arglist);
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonMove::final_integrate_respa(int ilevel, int iloop)
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyObject *py_move_obj = (PyObject *) py_move;
+  PyObject *py_final_integrate_respa = PyObject_GetAttrString(py_move_obj,"final_integrate_respa");
+  if (!py_final_integrate_respa) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find 'final_integrate_respa' method'");
+  }
+  PyObject * arglist = Py_BuildValue("(ii)", ilevel, iloop);
+  PyObject * result = PyEval_CallObject(py_final_integrate_respa, arglist);
+  Py_DECREF(arglist);
+  PyGILState_Release(gstate);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPythonMove::reset_dt()
+{
+  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyObject *py_move_obj = (PyObject *) py_move;
+  PyObject *py_reset_dt = PyObject_GetAttrString(py_move_obj,"reset_dt");
+  if (!py_reset_dt) {
+    PyErr_Print();
+    PyErr_Clear();
+    PyGILState_Release(gstate);
+    error->all(FLERR,"Could not find 'reset_dt' method'");
+  }
+  PyObject * result = PyEval_CallObject(py_reset_dt, NULL);
+  PyGILState_Release(gstate);
+}
diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h
new file mode 100644
index 0000000000..7f92ecc957
--- /dev/null
+++ b/src/PYTHON/fix_python_move.h
@@ -0,0 +1,67 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Pair zero is a dummy pair interaction useful for requiring a
+   force cutoff distance in the absense of pair-interactions or
+   with hybrid/overlay if a larger force cutoff distance is required.
+
+   This can be used in conjunction with bond/create to create bonds
+   that are longer than the cutoff of a given force field, or to
+   calculate radial distribution functions for models without
+   pair interactions.
+
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(python/move,FixPythonMove)
+
+#else
+
+#ifndef LMP_FIX_PYTHON_MOVE_H
+#define LMP_FIX_PYTHON_MOVE_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixPythonMove : public Fix {
+ public:
+  FixPythonMove(LAMMPS *lmp, int narg, char **arg);
+  virtual ~FixPythonMove();
+
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void initial_integrate_respa(int, int, int);
+  virtual void final_integrate_respa(int, int);
+  virtual void reset_dt();
+
+ protected:
+  void * py_move;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index fcec2baaa9..0db987bb63 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -181,6 +181,7 @@ void PairPython::compute(int eflag, int vflag)
           error->all(FLERR,"Calling 'compute_force' function failed");
         }
         fpair = factor_lj*PyFloat_AsDouble(py_value);
+        Py_DECREF(py_value);
 
         f[i][0] += delx*fpair;
         f[i][1] += dely*fpair;
@@ -194,6 +195,7 @@ void PairPython::compute(int eflag, int vflag)
         if (eflag) {
           py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
           evdwl = factor_lj*PyFloat_AsDouble(py_value);
+          Py_DECREF(py_value);
         } else evdwl = 0.0;
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
@@ -467,6 +469,7 @@ double PairPython::single(int i, int j, int itype, int jtype, double rsq,
     error->all(FLERR,"Calling 'compute_force' function failed");
   }
   fforce = factor_lj*PyFloat_AsDouble(py_value);
+  Py_DECREF(py_value);
 
   py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
   if (!py_value) {
@@ -476,6 +479,7 @@ double PairPython::single(int i, int j, int itype, int jtype, double rsq,
     error->all(FLERR,"Calling 'compute_energy' function failed");
   }
   double evdwl = factor_lj*PyFloat_AsDouble(py_value);
+  Py_DECREF(py_value);
 
   Py_DECREF(py_compute_args);
   PyGILState_Release(gstate);
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index daa4952665..cd8e691782 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -326,6 +326,7 @@ void PythonImpl::invoke_function(int ifunc, char *result)
   pValue = PyObject_CallObject(pFunc,pArgs);
 
   if (!pValue) {
+    PyErr_Print();
     PyGILState_Release(gstate);
     error->one(FLERR,"Python function evaluation failed");
   }
diff --git a/src/Package.sh b/src/Package.sh
index ce3819b590..72e8761e21 100644
--- a/src/Package.sh
+++ b/src/Package.sh
@@ -34,6 +34,13 @@ if (test $2 = "status") then
     echo "Installed  NO: package $1"
   fi
 
+# installed, list only if installed
+
+elif (test $2 = "installed") then
+  if (test $installed = 1) then
+    echo "Installed YES: package $1"
+  fi
+
 # update, only if installed
 # perform a re-install, but only if the package is already installed
 
diff --git a/src/Purge.list b/src/Purge.list
index 340b210b20..d4a824b36c 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -16,6 +16,18 @@ style_region.h
 style_neigh_bin.h
 style_neigh_pair.h
 style_neigh_stencil.h
+# deleted on 15 December 2017
+fix_python.cpp
+fix_python.h
+# deleted on 1 December 2017
+npair_half_bin_newtoff_intel.cpp
+npair_half_bin_newtoff_intel.h
+# deleted on 11 October 2017
+fix_shear_history_omp.cpp
+fix_shear_history_omp.h
+# deleted on 5 September 2017
+npair_halffull_newton_ssa.cpp
+npair_halffull_newton_ssa.h
 # deleted on 6 June 2017
 pair_lj_sf.cpp
 pair_lj_sf.h
@@ -252,8 +264,6 @@ pair_dipole_sf_omp.cpp
 pair_dipole_sf_gpu.h
 pair_dipole_sf_gpu.cpp
 # deleted on Wed May 8 15:24:36 2013 +0000
-compute_spec_atom.cpp
-compute_spec_atom.h
 fix_species.cpp
 fix_species.h
 # deleted on Fri Oct 19 15:27:15 2012 +0000
@@ -420,9 +430,6 @@ atom_vec_granular.h
 # deleted on Fri Nov 19 12:53:07 2010 -0500
 fix_pour_omp.cpp
 fix_pour_omp.h
-# deleted on Thu Aug 19 23:20:14 2010 +0000
-fix_qeq.cpp
-fix_qeq.h
 # deleted on Thu Jun 17 01:34:38 2010 +0000
 compute_vsum.cpp
 compute_vsum.h
@@ -441,8 +448,6 @@ pair_buck_coul_omp.h
 dump_bond.cpp
 dump_bond.h
 # deleted on Mon Nov 9 18:20:20 2009 +0000
-atom_vec_dpd.cpp
-atom_vec_dpd.h
 style_dpd.h
 # deleted on Mon Jun 22 21:11:31 2009 +0000
 fix_write_reax_bonds.cpp
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index c5b566eef7..b9dfbdae19 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -362,6 +362,7 @@ int FixQEq::CG( double *b, double *x )
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
       d[i] = r[i] * Hdia_inv[i];
+    else d[i] = 0.0;
   }
 
   b_norm = parallel_norm( b, inum );
@@ -594,6 +595,7 @@ double FixQEq::parallel_norm( double *v, int n )
   ilist = list->ilist;
 
   my_sum = 0.0;
+  norm_sqr = 0.0;
   for( ii = 0; ii < n; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
@@ -692,11 +694,13 @@ void FixQEq::vector_add( double* dest, double c, double* v, int k )
 
 void FixQEq::read_file(char *file)
 {
-  int itype,ntypes;
+  int i;
   int params_per_line = 6;
   char **words = new char*[params_per_line+1];
 
-  ntypes = atom->ntypes;
+  int ntypes = atom->ntypes;
+  int *setflag = new int[ntypes+1];
+  for (i=0; i < params_per_line; ++i) setflag[i] = 0;
 
   memory->create(chi,ntypes+1,"qeq:chi");
   memory->create(eta,ntypes+1,"qeq:eta");
@@ -719,10 +723,10 @@ void FixQEq::read_file(char *file)
   // read each line out of file, skipping blank lines or leading '#'
   // store line of params if all 3 element tags are in element list
 
-  int n,nwords,ielement,eof;
+  int n,nwords,eof,nlo,nhi;
   char line[MAXLINE],*ptr;
 
-  eof = ielement = 0;
+  eof = 0;
 
   while (1) {
     if (comm->me == 0) {
@@ -737,28 +741,39 @@ void FixQEq::read_file(char *file)
     MPI_Bcast(&n,1,MPI_INT,0,world);
     MPI_Bcast(line,n,MPI_CHAR,0,world);
 
-    ielement ++;
-    if (ielement > ntypes)
-      error->all(FLERR,"Invalid fix qeq parameter file");
-
     // strip comment, skip line if blank
 
     if ((ptr = strchr(line,'#'))) *ptr = '\0';
     nwords = atom->count_words(line);
     if (nwords == 0) continue;
 
-    // words = ptrs to all words in line
+    // must have 6 parameters per line.
 
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+    if (nwords < 6)
+      error->all(FLERR,"Invalid fix qeq parameter file");
 
-    itype = atoi(words[0]);
-    chi[itype]   = atof(words[1]);
-    eta[itype]   = atof(words[2]);
-    gamma[itype] = atof(words[3]);
-    zeta[itype]  = atof(words[4]);
-    zcore[itype] = atof(words[5]);
+    // words = ptrs to first 6 words in line
+
+    for (n=0, words[n] = strtok(line," \t\n\r\f");
+         n < 6;
+         words[++n] = strtok(NULL," \t\n\r\f"));
+
+    force->bounds(FLERR,words[0],ntypes,nlo,nhi);
+    for (n=nlo; n <=nhi; ++n) {
+      chi[n]     = force->numeric(FLERR,words[1]);
+      eta[n]     = force->numeric(FLERR,words[2]);
+      gamma[n]   = force->numeric(FLERR,words[3]);
+      zeta[n]    = force->numeric(FLERR,words[4]);
+      zcore[n]   = force->numeric(FLERR,words[5]);
+      setflag[n] = 1;
+    }
   }
+
+  // check if all types are set
+  for (n=1; n <= ntypes; ++n)
+    if (setflag[n] == 0)
+      error->all(FLERR,"Invalid fix qeq parameter file");
+
   delete [] words;
+  delete [] setflag;
 }
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 661dd73f7b..a5e0324d69 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -105,7 +105,7 @@ void FixQEqShielded::init_shielding()
   Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
   Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
   Tap[1] = 140.0 * swa3 * swb3 / d7;
-  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
+  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
             7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
 }
 
diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp
index fca24a2268..f6217c69a4 100644
--- a/src/REAX/pair_reax.cpp
+++ b/src/REAX/pair_reax.cpp
@@ -46,8 +46,8 @@ using namespace LAMMPS_NS;
 PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp)
 {
   if (comm->me == 0)
-    error->warning(FLERR,"The pair_style reax command will be deprecated "
-                   "soon - users should switch to pair_style reax/c");
+    error->warning(FLERR,"The pair_style reax command is unsupported. "
+                   "Please switch to pair_style reax/c instead");
 
   single_enable = 0;
   restartinfo = 0;
@@ -172,10 +172,6 @@ void PairREAX::compute(int eflag, int vflag)
 
   FORTRAN(srtbon1, SRTBON1)(&iprune, &ihb, &hbcut, &ihbnew, &itripstaball);
 
-  // communicate with other processors for the atomic bond order calculations
-
-  FORTRAN(cbkabo, CBKABO).abo;
-
   // communicate local atomic bond order to ghost atomic bond order
 
   packflag = 0;
@@ -720,7 +716,7 @@ void PairREAX::taper_setup()
   swc3= 140.0e0*(swa3*swb+3.0e0*swa2*swb2+swa*swb3)/d7;
   swc2=-210.0e0*(swa3*swb2+swa2*swb3)/d7;
   swc1= 140.0e0*swa3*swb3/d7;
-  swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2+
+  swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2-
         7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7;
 }
 
@@ -943,7 +939,7 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost,
                         double aval[], int acol_ind[], int arow_ptr[],
                         double x[], double b[])
 {
-  double one, zero, rho, rho_old, alpha, beta, gamma;
+  double one, rho, rho_old, alpha, beta, gamma;
   int iter, maxiter;
   int n;
   double sumtmp;
@@ -963,7 +959,6 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost,
   n = nlocal+nghost+1;
 
   one = 1.0;
-  zero = 0.0;
   maxiter = 100;
 
   for (int i = 0; i < n; i++) w[i] = 0;
diff --git a/src/REPLICA/data.peptide b/src/REPLICA/data.peptide
new file mode 100644
index 0000000000..f9dfb6e485
--- /dev/null
+++ b/src/REPLICA/data.peptide
@@ -0,0 +1,6531 @@
+LAMMPS Description
+ 
+        2004  atoms
+        1365  bonds
+         786  angles
+         207  dihedrals
+          12  impropers
+ 
+          14  atom types
+          18  bond types
+          31  angle types
+          21  dihedral types
+           2  improper types
+ 
+ 36.840194 64.211560 xlo xhi
+ 41.013691 68.385058 ylo yhi
+ 29.768095 57.139462 zlo zhi
+ 
+Masses
+ 
+  1 12.0110
+  2 12.0110
+  3 15.9990
+  4  1.0080
+  5 14.0070
+  6 12.0110
+  7 12.0110
+  8 12.0110
+  9 15.9990
+ 10  1.0080
+ 11  1.0080
+ 12 32.0660
+ 13 16.0000
+ 14  1.0100
+ 
+Pair Coeffs
+ 
+  1    0.110000    3.563595    0.110000    3.563595
+  2    0.080000    3.670503    0.010000    3.385415
+  3    0.120000    3.029056    0.120000    2.494516
+  4    0.022000    2.351973    0.022000    2.351973
+  5    0.200000    3.296325    0.200000    2.761786
+  6    0.020000    4.053589    0.010000    3.385415
+  7    0.055000    3.875410    0.010000    3.385415
+  8    0.070000    3.550053    0.070000    3.550053
+  9    0.152100    3.153782    0.152100    3.153782
+ 10    0.046000    0.400014    0.046000    0.400014
+ 11    0.030000    2.420037    0.030000    2.420037
+ 12    0.450000    3.563595    0.450000    3.563595
+ 13    0.152100    3.150570    0.152100    3.150570
+ 14    0.046000    0.400014    0.046000    0.400014
+ 
+Bond Coeffs
+ 
+  1  249.999999    1.490000
+  2  620.000001    1.230000
+  3  370.000000    1.345000
+  4  322.000001    1.111000
+  5  319.999999    1.430000
+  6  440.000000    0.997000
+  7  222.500001    1.538000
+  8  330.000001    1.080000
+  9  230.000000    1.490000
+ 10  309.000001    1.111000
+ 11  305.000000    1.375000
+ 12  340.000001    1.080000
+ 13  334.300000    1.411000
+ 14  545.000001    0.960000
+ 15  222.500001    1.530000
+ 16  198.000000    1.818000
+ 17  239.999999    1.816000
+ 18  450.000000    0.957200
+ 
+Angle Coeffs
+ 
+  1   33.000000  109.500000   30.000000    2.163000
+  2   50.000000  120.000000    0.000000    0.000000
+  3   34.000000  123.000000    0.000000    0.000000
+  4   80.000000  121.000000    0.000000    0.000000
+  5   80.000000  116.500000    0.000000    0.000000
+  6   80.000000  122.500000    0.000000    0.000000
+  7   35.500000  108.400000    5.400000    1.802000
+  8   50.000000  107.000000    0.000000    0.000000
+  9   70.000000  113.500000    0.000000    0.000000
+ 10   48.000000  108.000000    0.000000    0.000000
+ 11   35.000000  117.000000    0.000000    0.000000
+ 12   51.800000  107.500000    0.000000    0.000000
+ 13   33.430000  110.100000   22.530000    2.179000
+ 14   52.000000  108.000000    0.000000    0.000000
+ 15   50.000000  109.500000    0.000000    0.000000
+ 16   35.000000  111.000000    0.000000    0.000000
+ 17   45.800000  122.300000    0.000000    0.000000
+ 18   49.300000  107.500000    0.000000    0.000000
+ 19   40.000000  120.000000   35.000000    2.416200
+ 20   30.000000  120.000000   22.000000    2.152500
+ 21   45.200000  120.000000    0.000000    0.000000
+ 22   65.000000  108.000000    0.000000    0.000000
+ 23   35.500000  109.000000    5.400000    1.802000
+ 24   36.000000  115.000000    0.000000    0.000000
+ 25   58.350000  113.500000   11.160000    2.561000
+ 26   58.000000  114.500000    0.000000    0.000000
+ 27   26.500000  110.100000   22.530000    2.179000
+ 28   34.000000   95.000000    0.000000    0.000000
+ 29   46.100000  111.300000    0.000000    0.000000
+ 30   51.500000  109.500000    0.000000    0.000000
+ 31   55.000000  104.520000    0.000000    0.000000
+ 
+Dihedral Coeffs
+ 
+  1    0.200000   1 180    1.000000
+  2    1.800000   1   0    1.000000
+  3    0.000000   1   0    1.000000
+  4    1.600000   1   0    0.500000
+  5    2.500000   2 180    0.500000
+  6    2.500000   2 180    1.000000
+  7    0.600000   1   0    1.000000
+  8    0.200000   3   0    1.000000
+  9    0.230000   2 180    1.000000
+ 10    0.040000   3   0    1.000000
+ 11    1.400000   1   0    1.000000
+ 12    3.100000   2 180    1.000000
+ 13    4.200000   2 180    1.000000
+ 14    3.100000   2 180    0.500000
+ 15    0.990000   2 180    1.000000
+ 16    2.400000   2 180    1.000000
+ 17    0.195000   3   0    1.000000
+ 18    0.240000   1 180    0.500000
+ 19    0.370000   3   0    0.500000
+ 20    0.280000   3   0    1.000000
+ 21    0.010000   3   0    1.000000
+ 
+Improper Coeffs
+ 
+  1  120.000000    0.000000
+  2   20.000000    0.000000
+ 
+Atoms
+ 
+      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
+      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
+      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
+      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
+      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
+      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
+      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
+      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
+      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
+     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
+     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
+     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
+     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
+     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
+     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
+     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
+     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
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+   1966    629  13  -0.834  48.62923  67.86173  41.06030   1   0   1
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+   1968    629  14   0.417  47.94185  67.35115  40.63246   1   0   1
+   1969    630  13  -0.834  57.99331  55.69311  47.88478   1   2   0
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+   1971    630  14   0.417  57.37284  55.13407  47.41709   1   2   0
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+   1978    633  13  -0.834  61.71933  50.02843  40.52579   1   0  -1
+   1979    633  14   0.417  61.89605  49.89083  39.59516   1   0  -1
+   1980    633  14   0.417  61.20325  50.83404  40.55551   1   0  -1
+   1981    634  13  -0.834  49.51254  64.46386  53.41539   0  -1  -1
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+   1983    634  14   0.417  49.96102  63.98252  54.11066   0  -1  -1
+   1984    635  13  -0.834  49.54405  44.64373  31.53722   1   2   1
+   1985    635  14   0.417  49.17415  44.45447  32.39954   1   2   1
+   1986    635  14   0.417  48.78808  44.87386  30.99705   1   2   1
+   1987    636  13  -0.834  55.54392  65.92737  37.61921   0  -1  -1
+   1988    636  14   0.417  56.11408  65.75233  38.36791   0  -1  -1
+   1989    636  14   0.417  56.12096  66.32174  36.96519   0  -1  -1
+   1990    637  13  -0.834  55.12269  51.83986  35.86341   1   0   1
+   1991    637  14   0.417  55.56426  51.26412  35.23910   1   0   1
+   1992    637  14   0.417  54.23658  51.93728  35.51477   1   0   1
+   1993    638  13  -0.834  55.63681  62.23759  37.50835   1  -1   0
+   1994    638  14   0.417  55.30920  61.35525  37.33403   1  -1   0
+   1995    638  14   0.417  56.23965  62.41667  36.78672   1  -1   0
+   1996    639  13  -0.834  39.91450  42.04260  35.59226   0   0   0
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+   1998    639  14   0.417  39.23583  42.02933  34.91737   0   0   0
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+   2001    640  14   0.417  47.50743  60.06639  39.61748   0   1   0
+   2002    641  13  -0.834  57.35097  49.28414  48.37687   1   1   1
+   2003    641  14   0.417  57.35715  48.51028  48.94022   1   1   1
+   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
+ 
+Velocities
+ 
+      1   -0.000671   -0.002823    0.003832
+      2   -0.001597    0.002405   -0.003777
+      3    0.005494    0.003807   -0.002300
+      4   -0.000077    0.004524   -0.000287
+      5    0.003116   -0.007135   -0.034325
+      6   -0.006676    0.004889   -0.001939
+      7    0.003499   -0.004774    0.000159
+      8   -0.003460    0.000694    0.000994
+      9   -0.000065   -0.001353   -0.002848
+     10   -0.001260   -0.002649    0.000699
+     11   -0.002820   -0.002457   -0.005671
+     12    0.005156   -0.005914    0.000984
+     13   -0.002342   -0.001592    0.004306
+     14    0.004397   -0.000231    0.003308
+     15   -0.003258   -0.000006    0.001838
+     16   -0.001637   -0.004429    0.003154
+     17    0.007073   -0.000472   -0.003331
+     18   -0.003380   -0.001390    0.005013
+     19   -0.011019   -0.005332   -0.010451
+     20   -0.005433    0.000844    0.004938
+     21    0.002988    0.000244   -0.009941
+     22   -0.003695    0.006546   -0.007678
+     23    0.009473    0.023276    0.019457
+     24   -0.010016   -0.024193    0.018017
+     25    0.004015    0.008726   -0.000397
+     26   -0.001741   -0.001861    0.007862
+     27   -0.009771   -0.011577   -0.005703
+     28    0.003573    0.006265   -0.005932
+     29    0.004789    0.001987   -0.004620
+     30    0.008858   -0.001064   -0.001455
+     31   -0.001403    0.000613    0.002330
+     32   -0.005808   -0.001620    0.000816
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+   1975   -0.002145   -0.003853   -0.002353
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+   1981   -0.004734    0.003071   -0.000955
+   1982    0.003752   -0.001882   -0.005052
+   1983   -0.008195    0.007844    0.004577
+   1984    0.007575    0.002209   -0.000466
+   1985   -0.005510    0.009650   -0.004399
+   1986    0.018263    0.019292   -0.008157
+   1987   -0.005098   -0.001581   -0.000328
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+   1990   -0.000494    0.002205    0.012458
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+   2003   -0.022280   -0.011677   -0.018343
+   2004   -0.010076   -0.005729   -0.026032
+ 
+Bonds
+ 
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+   731  31   1838   1837   1839
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+   733  31   1844   1843   1845
+   734  31   1847   1846   1848
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+   738  31   1859   1858   1860
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+   741  31   1868   1867   1869
+   742  31   1871   1870   1872
+   743  31   1874   1873   1875
+   744  31   1877   1876   1878
+   745  31   1880   1879   1881
+   746  31   1883   1882   1884
+   747  31   1886   1885   1887
+   748  31   1889   1888   1890
+   749  31   1892   1891   1893
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+   753  31   1904   1903   1905
+   754  31   1907   1906   1908
+   755  31   1910   1909   1911
+   756  31   1913   1912   1914
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+   758  31   1919   1918   1920
+   759  31   1922   1921   1923
+   760  31   1925   1924   1926
+   761  31   1928   1927   1929
+   762  31   1931   1930   1932
+   763  31   1934   1933   1935
+   764  31   1937   1936   1938
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+   766  31   1943   1942   1944
+   767  31   1946   1945   1947
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+   770  31   1955   1954   1956
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+   773  31   1964   1963   1965
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+   776  31   1973   1972   1974
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+   779  31   1982   1981   1983
+   780  31   1985   1984   1986
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+   782  31   1991   1990   1992
+   783  31   1994   1993   1995
+   784  31   1997   1996   1998
+   785  31   2000   1999   2001
+   786  31   2003   2002   2004
+ 
+Dihedrals
+ 
+     1   6      3      1      7      8
+     2   6      2      1      7     19
+     3   4      2      1      7      8
+     4   5      2      1      7      8
+     5   6      3      1      7     19
+     6   3      3      1      2      4
+     7   3      3      1      2      6
+     8   3      3      1      2      5
+     9   3      5      2      1      7
+    10   3      4      2      1      7
+    11   3      6      2      1      7
+    12   3     19      7      8     20
+    13   1      1      7      8      9
+    14   3      1      7      8     20
+    15   2      1      7      8     11
+    16   8      9      8     11     22
+    17   3      7      8      9     10
+    18   7      7      8      9     28
+    19   8      7      8     11     21
+    20   8      7      8     11     12
+    21   3      9      8      7     19
+    22   3     11      8      9     28
+    23   8      7      8     11     22
+    24   3     11      8      7     19
+    25  10      9      8     11     12
+    26   3     20      8      9     28
+    27   8      9      8     11     21
+    28   8     20      8     11     22
+    29   8     20      8     11     21
+    30   4      8      9     28     29
+    31   5      8      9     28     29
+    32   6     10      9     28     29
+    33  11     10      9      8     11
+    34   6     10      9     28     32
+    35   3     10      9      8     20
+    36   6      8      9     28     32
+    37   9      8     11     12     13
+    38   8     12     11      8     20
+    39   9      8     11     12     14
+    40  14     14     12     13     15
+    41  13     13     12     14     24
+    42   3     13     12     11     22
+    43  14     13     12     14     16
+    44   3     14     12     11     22
+    45   3     13     12     11     21
+    46  13     11     12     14     24
+    47  12     11     12     14     16
+    48   3     14     12     11     21
+    49  13     11     12     13     23
+    50  13     14     12     13     23
+    51  12     11     12     13     15
+    52  16     23     13     15     25
+    53  13     12     13     15     25
+    54  14     12     13     15     17
+    55  14     12     14     16     17
+    56  13     12     14     16     26
+    57  16     24     14     16     26
+    58  12     13     15     17     18
+    59  13     17     15     13     23
+    60  14     13     15     17     16
+    61  12     14     16     17     18
+    62  13     17     16     14     24
+    63  14     14     16     17     15
+    64  15     16     17     18     27
+    65  13     15     17     16     26
+    66  13     18     17     15     25
+    67  15     15     17     18     27
+    68  13     16     17     15     25
+    69  13     18     17     16     26
+    70   1      9     28     29     30
+    71   3     32     28     29     33
+    72   3      9     28     29     33
+    73   3      9     28     29     34
+    74   3     32     28     29     34
+    75   3     33     29     30     35
+    76   3     30     29     28     32
+    77   3     34     29     30     35
+    78   7     28     29     30     35
+    79   3     28     29     30     31
+    80   6     29     30     35     39
+    81   4     29     30     35     36
+    82   5     29     30     35     36
+    83   3     31     30     29     34
+    84   3     31     30     29     33
+    85   6     31     30     35     39
+    86   6     31     30     35     36
+    87   1     30     35     36     37
+    88   3     39     35     36     41
+    89   3     30     35     36     40
+    90   3     30     35     36     41
+    91   3     39     35     36     40
+    92   3     40     36     37     42
+    93   3     41     36     37     42
+    94   7     35     36     37     42
+    95   3     35     36     37     38
+    96   3     37     36     35     39
+    97   6     38     37     42     53
+    98   3     38     37     36     40
+    99   6     38     37     42     43
+   100   4     36     37     42     43
+   101   6     36     37     42     53
+   102   5     36     37     42     43
+   103   3     38     37     36     41
+   104   3     37     42     43     54
+   105   1     37     42     43     44
+   106   3     53     42     43     54
+   107   2     37     42     43     46
+   108  10     44     43     46     47
+   109   3     44     43     42     53
+   110   8     42     43     46     56
+   111   8     42     43     46     55
+   112   8     42     43     46     47
+   113   3     46     43     42     53
+   114   8     44     43     46     55
+   115   8     54     43     46     56
+   116   7     42     43     44     62
+   117   3     42     43     44     45
+   118   3     46     43     44     62
+   119   3     54     43     44     62
+   120   8     54     43     46     55
+   121   8     44     43     46     56
+   122   5     43     44     62     63
+   123   6     45     44     62     70
+   124   6     43     44     62     70
+   125   4     43     44     62     63
+   126  11     45     44     43     46
+   127   3     45     44     43     54
+   128   6     45     44     62     63
+   129   9     43     46     47     48
+   130   8     47     46     43     54
+   131   9     43     46     47     49
+   132   3     49     47     46     55
+   133  13     46     47     48     57
+   134  14     49     47     48     50
+   135   3     49     47     46     56
+   136  12     46     47     48     50
+   137  12     46     47     49     51
+   138  14     48     47     49     51
+   139  13     46     47     49     58
+   140   3     48     47     46     55
+   141   3     48     47     46     56
+   142  13     48     47     49     58
+   143  13     49     47     48     57
+   144  14     47     48     50     52
+   145  16     57     48     50     59
+   146  13     47     48     50     59
+   147  16     58     49     51     60
+   148  13     47     49     51     60
+   149  14     47     49     51     52
+   150  13     48     50     52     61
+   151  14     48     50     52     51
+   152  16     59     50     52     61
+   153  13     52     50     48     57
+   154  14     49     51     52     50
+   155  13     49     51     52     61
+   156  13     52     51     49     58
+   157  16     60     51     52     61
+   158  13     51     52     50     59
+   159  13     50     52     51     60
+   160   3     70     62     63     71
+   161   2     44     62     63     66
+   162   1     44     62     63     64
+   163   3     44     62     63     71
+   164   8     62     63     66     72
+   165   8     62     63     66     67
+   166   3     71     63     64     79
+   167   3     62     63     64     65
+   168   3     64     63     62     70
+   169   8     62     63     66     73
+   170   7     62     63     64     79
+   171   8     64     63     66     67
+   172   3     66     63     64     79
+   173   8     64     63     66     72
+   174   3     66     63     62     70
+   175   8     71     63     66     73
+   176   8     64     63     66     73
+   177   8     71     63     66     72
+   178   6     63     64     79     81
+   179   6     65     64     79     80
+   180   3     65     64     63     71
+   181   4     63     64     79     80
+   182   6     65     64     79     81
+   183   5     63     64     79     80
+   184  11     65     64     63     66
+   185   8     67     66     63     71
+   186  17     63     66     67     74
+   187  17     72     66     67     75
+   188  17     63     66     67     75
+   189  17     63     66     67     68
+   190  17     73     66     67     74
+   191  17     73     66     67     75
+   192  17     72     66     67     74
+   193  19     66     67     68     69
+   194  21     68     67     66     72
+   195  18     66     67     68     69
+   196  21     68     67     66     73
+   197  20     69     68     67     74
+   198  20     69     68     67     75
+   199  20     67     68     69     77
+   200  20     67     68     69     76
+   201  20     67     68     69     78
+   202   3     81     79     80     83
+   203   3     81     79     80     84
+   204   3     64     79     80     84
+   205   3     81     79     80     82
+   206   3     64     79     80     83
+   207   3     64     79     80     82
+ 
+Impropers
+ 
+     1   2      7      1      8     19
+     2   1      1      2      7      3
+     3   1      9      8     28     10
+     4   2     28      9     29     32
+     5   1     30     29     35     31
+     6   2     35     30     36     39
+     7   1     37     36     42     38
+     8   2     42     37     43     53
+     9   1     44     43     62     45
+    10   2     62     44     63     70
+    11   1     64     63     79     65
+    12   2     79     64     80     81
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index 6daaf94710..33f834a140 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author for: Emile Maras (CEA, France)
+     new options for inter-replica forces, first/last replica treatment
+------------------------------------------------------------------------- */
+
 #include 
 #include 
 #include 
@@ -89,26 +94,26 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix neb command");
       if (strcmp(arg[iarg+1],"first") == 0) {
         FreeEndIni = true;
-	kspringIni = force->numeric(FLERR,arg[iarg+2]);
+        kspringIni = force->numeric(FLERR,arg[iarg+2]);
       } else if (strcmp(arg[iarg+1],"last") == 0) {
         FreeEndFinal = true;
         FinalAndInterWithRespToEIni = false;
         FreeEndFinalWithRespToEIni = false;
-	kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+        kspringFinal = force->numeric(FLERR,arg[iarg+2]);
       } else if (strcmp(arg[iarg+1],"last/efirst") == 0) {
         FreeEndFinal = false;
         FinalAndInterWithRespToEIni = false;
         FreeEndFinalWithRespToEIni = true;
-	kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+        kspringFinal = force->numeric(FLERR,arg[iarg+2]);
       } else if (strcmp(arg[iarg+1],"last/efirst/middle") == 0) {
         FreeEndFinal = false;
         FinalAndInterWithRespToEIni = true;
         FreeEndFinalWithRespToEIni = true;
-	kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+        kspringFinal = force->numeric(FLERR,arg[iarg+2]);
       } else error->all(FLERR,"Illegal fix neb command");
 
       iarg += 3;
-    
+
     } else error->all(FLERR,"Illegal fix neb command");
   }
 
@@ -293,12 +298,14 @@ void FixNEB::min_post_force(int vflag)
   if (ireplica == 0) vIni=veng;
 
   if (FreeEndFinalWithRespToEIni) {
-    if (me == 0) {
+    if (cmode == SINGLE_PROC_DIRECT || cmode == SINGLE_PROC_MAP) {
       int procFirst;
       procFirst=universe->root_proc[0];
       MPI_Bcast(&vIni,1,MPI_DOUBLE,procFirst,uworld);
-    }
-    if (cmode == MULTI_PROC) {
+    }else {
+      if (me == 0)
+        MPI_Bcast(&vIni,1,MPI_DOUBLE,0,rootworld);
+
       MPI_Bcast(&vIni,1,MPI_DOUBLE,0,world);
     }
   }
@@ -308,8 +315,8 @@ void FixNEB::min_post_force(int vflag)
     //    if (me == 0 )
       if (update->ntimestep == 0) {
         EIniIni = veng;
-	//	if (cmode == MULTI_PROC)
-	// MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
+        //      if (cmode == MULTI_PROC)
+        // MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
       }
       }*/
 
@@ -355,7 +362,7 @@ void FixNEB::min_post_force(int vflag)
           tangent[i][2]=delzp;
           tlen += tangent[i][0]*tangent[i][0] +
             tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
-          dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] + 
+          dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
             f[i][2]*tangent[i][2];
         }
       }
@@ -378,9 +385,9 @@ void FixNEB::min_post_force(int vflag)
           tangent[i][0]=delxn;
           tangent[i][1]=delyn;
           tangent[i][2]=delzn;
-          tlen += tangent[i][0]*tangent[i][0] + 
+          tlen += tangent[i][0]*tangent[i][0] +
             tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
-          dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] + 
+          dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
             f[i][2]*tangent[i][2];
         }
       }
@@ -418,23 +425,27 @@ void FixNEB::min_post_force(int vflag)
             tangent[i][0] = vmax*delxn + vmin*delxp;
             tangent[i][1] = vmax*delyn + vmin*delyp;
             tangent[i][2] = vmax*delzn + vmin*delzp;
-          } else {
+          } else if (vnext < vprev) {
             tangent[i][0] = vmin*delxn + vmax*delxp;
             tangent[i][1] = vmin*delyn + vmax*delyp;
             tangent[i][2] = vmin*delzn + vmax*delzp;
+          } else { // vnext == vprev, e.g. for potentials that do not compute an energy
+            tangent[i][0] = delxn + delxp;
+            tangent[i][1] = delyn + delyp;
+            tangent[i][2] = delzn + delzp;
           }
         }
 
         nlen += delxn*delxn + delyn*delyn + delzn*delzn;
-        tlen += tangent[i][0]*tangent[i][0] + 
+        tlen += tangent[i][0]*tangent[i][0] +
           tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
         gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
         dotpath += delxp*delxn + delyp*delyn + delzp*delzn;
-        dottangrad += tangent[i][0]*f[i][0] + 
+        dottangrad += tangent[i][0]*f[i][0] +
           tangent[i][1]*f[i][1] + tangent[i][2]*f[i][2];
-        gradnextlen += fnext[i][0]*fnext[i][0] + 
+        gradnextlen += fnext[i][0]*fnext[i][0] +
           fnext[i][1]*fnext[i][1] +fnext[i][2] * fnext[i][2];
-        dotgrad += f[i][0]*fnext[i][0] + f[i][1]*fnext[i][1] + 
+        dotgrad += f[i][0]*fnext[i][0] + f[i][1]*fnext[i][1] +
           f[i][2]*fnext[i][2];
 
         springF[i][0] = kspringPerp*(delxn-delxp);
@@ -509,9 +520,10 @@ void FixNEB::min_post_force(int vflag)
       MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
       dot=dotall/tlen;
 
-      if (dot<0) prefactor = -dot - kspringFinal*(veng-EFinalIni);
-      else prefactor = -dot + kspringFinal*(veng-EFinalIni);
-
+      if (vengwhichflag = 1;
   lmp->init();
-  update->integrate->setup();
+  update->integrate->setup(1);
 
   if (temp_flag == 0) {
     if (universe->iworld == 0) temp_dephase = temperature->compute_scalar();
@@ -310,6 +310,7 @@ void PRD::command(int narg, char **arg)
   time_dephase = time_dynamics = time_quench = time_comm = time_output = 0.0;
   bigint clock = 0;
 
+  timer->init();
   timer->barrier_start();
   time_start = timer->get_wall(Timer::TOTAL);
 
@@ -389,7 +390,7 @@ void PRD::command(int narg, char **arg)
 
     update->whichflag = 1;
     lmp->init();
-    update->integrate->setup();
+    update->integrate->setup(1);
 
     timer->barrier_start();
 
@@ -544,7 +545,7 @@ void PRD::dynamics(int nsteps, double &time_category)
   update->nsteps = nsteps;
 
   lmp->init();
-  update->integrate->setup();
+  update->integrate->setup(1);
   // this may be needed if don't do full init
   //modify->addstep_compute_all(update->ntimestep);
   bigint ncalls = neighbor->ncalls;
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 5a4d885224..958a57e4e8 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -264,7 +264,7 @@ void TAD::command(int narg, char **arg)
 
   update->whichflag = 1;
   lmp->init();
-  update->integrate->setup();
+  update->integrate->setup(1);
 
   // main loop: look for events until out of time
   // (1) dynamics, store state, quench, check event, restore state
@@ -274,6 +274,7 @@ void TAD::command(int narg, char **arg)
   nbuild = ndanger = 0;
   time_neb = time_dynamics = time_quench = time_comm = time_output = 0.0;
 
+  timer->init();
   timer->barrier_start();
   time_start = timer->get_wall(Timer::TOTAL);
 
@@ -341,7 +342,7 @@ void TAD::command(int narg, char **arg)
 
       update->whichflag = 1;
       lmp->init();
-      update->integrate->setup();
+      update->integrate->setup(1);
 
     // write restart file of hot coords
 
@@ -447,7 +448,7 @@ void TAD::dynamics()
   update->nsteps = t_event;
 
   lmp->init();
-  update->integrate->setup();
+  update->integrate->setup(1);
   // this may be needed if don't do full init
   //modify->addstep_compute_all(update->ntimestep);
   int ncalls = neighbor->ncalls;
diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 667f2893c6..d7e8c981bb 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -212,7 +212,7 @@ void Temper::command(int narg, char **arg)
   if (me_universe == 0 && universe->uscreen)
     fprintf(universe->uscreen,"Setting up tempering ...\n");
 
-  update->integrate->setup();
+  update->integrate->setup(1);
 
   if (me_universe == 0) {
     if (universe->uscreen) {
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 4572170f34..e47965d1c3 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -239,13 +239,13 @@ void VerletSplit::init()
    servant partition only sets up KSpace calculation
 ------------------------------------------------------------------------- */
 
-void VerletSplit::setup()
+void VerletSplit::setup(int flag)
 {
   if (comm->me == 0 && screen)
     fprintf(screen,"Setting up Verlet/split run ...\n");
 
   if (!master) force->kspace->setup();
-  else Verlet::setup();
+  else Verlet::setup(flag);
 }
 
 /* ----------------------------------------------------------------------
@@ -344,7 +344,7 @@ void VerletSplit::run(int n)
         if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
         timer->stamp(Timer::COMM);
         if (n_pre_neighbor) modify->pre_neighbor();
-        neighbor->build();
+        neighbor->build(1);
         timer->stamp(Timer::NEIGH);
       }
     }
diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h
index 2d25131df3..b3ee87e580 100644
--- a/src/REPLICA/verlet_split.h
+++ b/src/REPLICA/verlet_split.h
@@ -29,7 +29,7 @@ class VerletSplit : public Verlet {
   VerletSplit(class LAMMPS *, int, char **);
   ~VerletSplit();
   void init();
-  void setup();
+  void setup(int);
   void setup_minimal(int);
   void run(int);
   bigint memory_usage();
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 9d46968273..33a4b441fd 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -29,6 +29,8 @@
 #include "comm.h"
 #include "random_mars.h"
 #include "force.h"
+#include "input.h"
+#include "variable.h"
 #include "output.h"
 #include "math_const.h"
 #include "memory.h"
@@ -74,6 +76,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   time_integrate = 1;
   rigid_flag = 1;
   virial_flag = 1;
+  thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
   enforce2d_flag = 1;
@@ -126,15 +129,60 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   // nbody = # of non-zero ncount values
   // use nall as incremented ptr to set body[] values for each atom
 
-  } else if (strcmp(arg[3],"molecule") == 0) {
+  } else if (strcmp(arg[3],"molecule") == 0 || strcmp(arg[3],"custom") == 0) {
     rstyle = MOLECULE;
-    iarg = 4;
-    if (atom->molecule_flag == 0)
-      error->all(FLERR,"Fix rigid molecule requires atom attribute molecule");
-
+    tagint *molecule;
     int *mask = atom->mask;
-    tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
+    int custom_flag = strcmp(arg[3],"custom") == 0;
+    if (custom_flag) {
+      if (narg < 5) error->all(FLERR,"Illegal fix rigid command");
+
+      // determine whether atom-style variable or atom property is used.
+      if (strstr(arg[4],"i_") == arg[4]) {
+        int is_double=0;
+        int custom_index = atom->find_custom(arg[4]+2,is_double);
+        if (custom_index == -1)
+          error->all(FLERR,"Fix rigid custom requires previously defined property/atom");
+        else if (is_double)
+          error->all(FLERR,"Fix rigid custom requires integer-valued property/atom");
+        int minval = INT_MAX;
+        int *value = atom->ivector[custom_index];
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit) minval = MIN(minval,value[i]);
+        int vmin = minval;
+        MPI_Allreduce(&vmin,&minval,1,MPI_INT,MPI_MIN,world);
+        molecule = new tagint[nlocal];
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit)
+            molecule[i] = (tagint)(value[i] - minval + 1);
+          else
+            molecule[i] = 0;
+
+      } else if (strstr(arg[4],"v_") == arg[4]) {
+        int ivariable = input->variable->find(arg[4]+2);
+        if (ivariable < 0)
+          error->all(FLERR,"Variable name for fix rigid custom does not exist");
+        if (input->variable->atomstyle(ivariable) == 0)
+          error->all(FLERR,"Fix rigid custom variable is no atom-style variable");
+        double *value = new double[nlocal];
+        input->variable->compute_atom(ivariable,0,value,1,0);
+        int minval = INT_MAX;
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit) minval = MIN(minval,(int)value[i]);
+        int vmin = minval;
+        MPI_Allreduce(&vmin,&minval,1,MPI_INT,MPI_MIN,world);
+        molecule = new tagint[nlocal];
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit) molecule[i] = (tagint)((tagint)value[i] - minval + 1);
+        delete[] value;
+      } else error->all(FLERR,"Unsupported fix rigid custom property");
+    } else {
+      if (atom->molecule_flag == 0)
+        error->all(FLERR,"Fix rigid molecule requires atom attribute molecule");
+      molecule = atom->molecule;
+    }
+    iarg = 4 + custom_flag;
 
     tagint maxmol_tag = -1;
     for (i = 0; i < nlocal; i++)
@@ -173,6 +221,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     }
 
     memory->destroy(ncount);
+    if (custom_flag) delete [] molecule;
 
   // each listed group is a rigid body
   // check if all listed groups exist
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 60afeecbf0..e6083f6493 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -29,7 +29,9 @@
 #include "group.h"
 #include "comm.h"
 #include "force.h"
+#include "input.h"
 #include "output.h"
+#include "variable.h"
 #include "random_mars.h"
 #include "math_const.h"
 #include "memory.h"
@@ -64,11 +66,12 @@ enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
 
 FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg), step_respa(NULL), 
-  infile(NULL), body(NULL), bodyown(NULL), bodytag(NULL), atom2body(NULL), 
-  xcmimage(NULL), displace(NULL), eflags(NULL), orient(NULL), dorient(NULL), 
-  avec_ellipsoid(NULL), avec_line(NULL), avec_tri(NULL), counts(NULL), 
-  itensor(NULL), mass_body(NULL), langextra(NULL), random(NULL), id_dilate(NULL), 
-  onemols(NULL), hash(NULL), bbox(NULL), ctr(NULL), idclose(NULL), rsqclose(NULL)
+  infile(NULL), body(NULL), bodyown(NULL), bodytag(NULL), atom2body(NULL),
+  xcmimage(NULL), displace(NULL), eflags(NULL), orient(NULL), dorient(NULL),
+  avec_ellipsoid(NULL), avec_line(NULL), avec_tri(NULL), counts(NULL),
+  itensor(NULL), mass_body(NULL), langextra(NULL), random(NULL),
+  id_dilate(NULL), onemols(NULL), hash(NULL), bbox(NULL), ctr(NULL),
+  idclose(NULL), rsqclose(NULL)
 {
   int i;
 
@@ -78,6 +81,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   time_integrate = 1;
   rigid_flag = 1;
   virial_flag = 1;
+  thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
   enforce2d_flag = 1;
@@ -88,7 +92,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   // perform initial allocation of atom-based arrays
   // register with Atom class
 
-  extended = orientflag = dorientflag = 0;
+  extended = orientflag = dorientflag = customflag = 0;
   bodyown = NULL;
   bodytag = NULL;
   atom2body = NULL;
@@ -102,24 +106,71 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
   // parse args for rigid body specification
 
-  if (narg < 4) error->all(FLERR,"Illegal fix rigid/small command");
-  if (strcmp(arg[3],"molecule") != 0)
-    error->all(FLERR,"Illegal fix rigid/small command");
+  int *mask = atom->mask;
+  tagint *bodyid = NULL;
+  int nlocal = atom->nlocal;
+
+  if (narg < 4) error->all(FLERR,"Illegal fix rigid/small command");
+  if (strcmp(arg[3],"molecule") == 0) {
+    if (atom->molecule_flag == 0)
+      error->all(FLERR,"Fix rigid/small requires atom attribute molecule");
+    bodyid = atom->molecule;
+
+  } else if (strcmp(arg[3],"custom") == 0) {
+    if (narg < 5) error->all(FLERR,"Illegal fix rigid/small command");
+      bodyid = new tagint[nlocal];
+      customflag = 1;
+
+      // determine whether atom-style variable or atom property is used.
+      if (strstr(arg[4],"i_") == arg[4]) {
+        int is_double=0;
+        int custom_index = atom->find_custom(arg[4]+2,is_double);
+        if (custom_index == -1)
+          error->all(FLERR,"Fix rigid/small custom requires previously defined property/atom");
+        else if (is_double)
+          error->all(FLERR,"Fix rigid/small custom requires integer-valued property/atom");
+
+        int minval = INT_MAX;
+        int *value = atom->ivector[custom_index];
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit) minval = MIN(minval,value[i]);
+        int vmin = minval;
+        MPI_Allreduce(&vmin,&minval,1,MPI_INT,MPI_MIN,world);
+
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit) 
+            bodyid[i] = (tagint)(value[i] - minval + 1);
+          else bodyid[i] = 0;
+
+      } else if (strstr(arg[4],"v_") == arg[4]) {
+        int ivariable = input->variable->find(arg[4]+2);
+        if (ivariable < 0)
+          error->all(FLERR,"Variable name for fix rigid/small custom does not exist");
+        if (input->variable->atomstyle(ivariable) == 0)
+          error->all(FLERR,"Fix rigid/small custom variable is no atom-style variable");
+        double *value = new double[nlocal];
+        input->variable->compute_atom(ivariable,0,value,1,0);
+        int minval = INT_MAX;
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit) minval = MIN(minval,(int)value[i]);
+        int vmin = minval;
+        MPI_Allreduce(&vmin,&minval,1,MPI_INT,MPI_MIN,world);
+
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit)
+            bodyid[i] = (tagint)((tagint)value[i] - minval + 1);
+          else bodyid[0] = 0;
+        delete[] value;
+      } else error->all(FLERR,"Unsupported fix rigid custom property");
+  } else error->all(FLERR,"Illegal fix rigid/small command");
 
-  if (atom->molecule_flag == 0)
-    error->all(FLERR,"Fix rigid/small requires atom attribute molecule");
   if (atom->map_style == 0)
     error->all(FLERR,"Fix rigid/small requires an atom map, see atom_modify");
 
-  // maxmol = largest molecule #
-
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int nlocal = atom->nlocal;
-
+  // maxmol = largest bodyid #
   maxmol = -1;
   for (i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) maxmol = MAX(maxmol,molecule[i]);
+    if (mask[i] & groupbit) maxmol = MAX(maxmol,bodyid[i]);
 
   tagint itmp;
   MPI_Allreduce(&maxmol,&itmp,1,MPI_LMP_TAGINT,MPI_MAX,world);
@@ -154,6 +205,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   }
 
   int iarg = 4;
+  if (customflag) ++iarg;
+
   while (iarg < narg) {
     if (strcmp(arg[iarg],"langevin") == 0) {
       if (iarg+5 > narg) error->all(FLERR,"Illegal fix rigid/small command");
@@ -343,11 +396,12 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   if (pcouple == XYZ || (domain->dimension == 2 && pcouple == XY)) pstyle = ISO;
   else pstyle = ANISO;
 
-  // create rigid bodies based on molecule ID
+  // create rigid bodies based on molecule or custom ID
   // sets bodytag for owned atoms
   // body attributes are computed later by setup_bodies()
 
-  create_bodies();
+  create_bodies(bodyid);
+  if (customflag) delete [] bodyid;
 
   // set nlocal_body and allocate bodies I own
 
@@ -1423,7 +1477,7 @@ void FixRigidSmall::set_v()
    set bodytag for all owned atoms
 ------------------------------------------------------------------------- */
 
-void FixRigidSmall::create_bodies()
+void FixRigidSmall::create_bodies(tagint *bodyid)
 {
   int i,m,n;
   double unwrap[3];
@@ -1463,8 +1517,8 @@ void FixRigidSmall::create_bodies()
   double *buf;
   memory->create(buf,ncount*percount,"rigid/small:buf");
 
-  // create map hash for storing unique molecule IDs of my atoms
-  // key = molecule ID
+  // create map hash for storing unique body IDs of my atoms
+  // key = body ID
   // value = index into per-body data structure
   // n = # of entries in hash
 
@@ -1476,12 +1530,10 @@ void FixRigidSmall::create_bodies()
   // value = index into N-length data structure
   // n = count of unique bodies my atoms are part of
 
-  tagint *molecule = atom->molecule;
-
   n = 0;
   for (i = 0; i < nlocal; i++) {
     if (!(mask[i] & groupbit)) continue;
-    if (hash->find(molecule[i]) == hash->end()) (*hash)[molecule[i]] = n++;
+    if (hash->find(bodyid[i]) == hash->end()) (*hash)[bodyid[i]] = n++;
   }
 
   // bbox = bounding box of each rigid body my atoms are part of
@@ -1493,7 +1545,7 @@ void FixRigidSmall::create_bodies()
     bbox[i][1] = bbox[i][3] = bbox[i][5] = -BIG;
   }
 
-  // pack my atoms into buffer as molecule ID, unwrapped coords
+  // pack my atoms into buffer as body ID, unwrapped coords
 
   double **x = atom->x;
 
@@ -1501,7 +1553,7 @@ void FixRigidSmall::create_bodies()
   for (i = 0; i < nlocal; i++) {
     if (!(mask[i] & groupbit)) continue;
     domain->unmap(x[i],image[i],unwrap);
-    buf[m++] = molecule[i];
+    buf[m++] = bodyid[i];
     buf[m++] = unwrap[0];
     buf[m++] = unwrap[1];
     buf[m++] = unwrap[2];
@@ -1541,7 +1593,7 @@ void FixRigidSmall::create_bodies()
 
   for (i = 0; i < n; i++) rsqclose[i] = BIG;
 
-  // pack my atoms into buffer as molecule ID, atom ID, unwrapped coords
+  // pack my atoms into buffer as body ID, atom ID, unwrapped coords
 
   tagint *tag = atom->tag;
 
@@ -1549,7 +1601,7 @@ void FixRigidSmall::create_bodies()
   for (i = 0; i < nlocal; i++) {
     if (!(mask[i] & groupbit)) continue;
     domain->unmap(x[i],image[i],unwrap);
-    buf[m++] = molecule[i];
+    buf[m++] = bodyid[i];
     buf[m++] = ubuf(tag[i]).d;
     buf[m++] = unwrap[0];
     buf[m++] = unwrap[1];
@@ -1569,7 +1621,7 @@ void FixRigidSmall::create_bodies()
   for (i = 0; i < nlocal; i++) {
     bodytag[i] = 0;
     if (!(mask[i] & groupbit)) continue;
-    m = hash->find(molecule[i])->second;
+    m = hash->find(bodyid[i])->second;
     bodytag[i] = idclose[m];
     rsqmax = MAX(rsqmax,rsqclose[m]);
   }
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index b07dea4f33..22f9b0c16c 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -79,6 +79,7 @@ class FixRigidSmall : public Fix {
   char *infile;             // file to read rigid body attributes from
   int setupflag;            // 1 if body properties are setup, else 0
   int commflag;             // various modes of forward/reverse comm
+  int customflag;           // 1 if custom property/variable define bodies
   int nbody;                // total # of rigid bodies
   int nlinear;              // total # of linear rigid bodies
   tagint maxmol;            // max mol-ID
@@ -187,7 +188,7 @@ class FixRigidSmall : public Fix {
   void image_shift();
   void set_xv();
   void set_v();
-  void create_bodies();
+  void create_bodies(tagint *);
   void setup_bodies_static();
   void setup_bodies_dynamic();
   void readfile(int, double **, int *);
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index f08228f3d3..c624fe2fe8 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -60,6 +60,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   MPI_Comm_size(world,&nprocs);
 
   virial_flag = 1;
+  thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
 
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 696f910a11..e8e57a72a2 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -107,6 +107,8 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
 
 PairSNAP::~PairSNAP()
 {
+  if (copymode) return;
+
   if (nelements) {
     for (int i = 0; i < nelements; i++)
       delete[] elements[i];
@@ -236,6 +238,10 @@ void PairSNAP::compute_regular(int eflag, int vflag)
 
     snaptr->compute_ui(ninside);
     snaptr->compute_zi();
+    if (quadraticflag) {
+      snaptr->compute_bi();
+      snaptr->copy_bi2bvec();
+    }
 
     // for neighbors of I within cutoff:
     // compute dUi/drj and dBi/drj
@@ -267,8 +273,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
       // quadratic contributions
       
       if (quadraticflag) {
-        snaptr->compute_bi();
-        snaptr->copy_bi2bvec();
         int k = ncoeff+1;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
           double bveci = snaptr->bvec[icoeff];
@@ -592,6 +596,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
           sna[tid]->compute_zi();
         }
       }
+      if (quadraticflag) {
+        sna[tid]->compute_bi();
+        sna[tid]->copy_bi2bvec();
+      }
 
       // for neighbors of I within cutoff:
       // compute dUi/drj and dBi/drj
@@ -626,8 +634,6 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
       // quadratic contributions
         
       if (quadraticflag) {
-        sna[tid]->compute_bi();
-        sna[tid]->copy_bi2bvec();
         int k = ncoeff+1;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
           double bveci = sna[tid]->bvec[icoeff];
@@ -677,8 +683,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
       if (eflag&&pairs[iijj][1] == 0) {
 	evdwl = coeffi[0];
 
-        sna[tid]->compute_bi();
-        sna[tid]->copy_bi2bvec();
+        if (!quadraticflag) {
+          sna[tid]->compute_bi();
+          sna[tid]->copy_bi2bvec();
+        }
 
         // E = beta.B + 0.5*B^t.alpha.B
         // coeff[k] = beta[k-1] or
@@ -1520,9 +1528,9 @@ void PairSNAP::coeff(int narg, char **arg)
       sna[tid]->grow_rij(nmax);
   }
 
-  printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
-  if (ncoeff != sna[0]->ncoeff) {
+  if (comm->me == 0)
     printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
+  if (ncoeff != sna[0]->ncoeff) {
     error->all(FLERR,"Incorrect SNAP parameter file");
   }
 
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 9dec211e8e..e0d7c45063 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -28,22 +28,25 @@ class PairSNAP : public Pair {
 public:
   PairSNAP(class LAMMPS *);
   ~PairSNAP();
-  void compute(int, int);
+  virtual void compute(int, int);
   void compute_regular(int, int);
   void compute_optimized(int, int);
   void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  double memory_usage();
+  virtual void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  virtual double memory_usage();
+
+  double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
+  int ncoeff;                    //  compiler bug, manifest in KOKKOS package
 
 protected:
-  int ncoeff, ncoeffq, ncoeffall;
+  int ncoeffq, ncoeffall;
   double **bvec, ***dbvec;
   class SNA** sna;
   int nmax;
   int nthreads;
-  void allocate();
+  virtual void allocate();
   void read_files(char *, char *);
   inline int equal(double* x,double* y);
   inline double dist2(double* x,double* y);
@@ -97,8 +100,8 @@ protected:
   double *wjelem;               // elements weights
   double **coeffelem;           // element bispectrum coefficients
   int *map;                     // mapping from atom types to elements
-  int twojmax, diagonalstyle, switchflag, bzeroflag, quadraticflag;
-  double rcutfac, rfac0, rmin0, wj1, wj2;
+  int twojmax, diagonalstyle, switchflag, bzeroflag;
+  double rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag; // flags for required parameters
 };
 
diff --git a/src/USER-ATC/Install.sh b/src/USER-ATC/Install.sh
index f719fe220f..f241f92065 100755
--- a/src/USER-ATC/Install.sh
+++ b/src/USER-ATC/Install.sh
@@ -26,6 +26,16 @@ action () {
   fi
 }
 
+# ATC library has a reference to PairEAM, so we must
+# require the MANYBODY package to be installed.
+
+if (test $1 = 1) then
+  if (test ! -e ../pair_eam.cpp) then
+    echo "Must install MANYBODY package with USER-ATC"
+    exit 1
+  fi
+fi
+
 # all package files with no dependencies
 
 for file in *.cpp *.h; do
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
index 96f86d6059..99f490f3fb 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.cpp
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -38,6 +38,14 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MFOxdna;
 
+// sequence-specific base-pairing strength
+// A:0 C:1 G:2 T:3, 5'- (i,j) -3'
+static const double alpha[4][4] = 
+{{1.00000,1.00000,1.00000,0.82915},
+ {1.00000,1.00000,1.15413,1.00000},
+ {1.00000,1.15413,1.00000,1.00000},
+ {0.82915,1.00000,1.00000,1.00000}};
+
 /* ---------------------------------------------------------------------- */
 
 PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp)
@@ -607,7 +615,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg)
 {
   int count;
 
-  if (narg != 26) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond");
+  if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -638,36 +646,42 @@ void PairOxdnaHbond::coeff(int narg, char **arg)
   double a_hb8_one, theta_hb8_0_one, dtheta_hb8_ast_one;
   double b_hb8_one, dtheta_hb8_c_one;
 
-  epsilon_hb_one = force->numeric(FLERR,arg[2]);
-  a_hb_one = force->numeric(FLERR,arg[3]);
-  cut_hb_0_one = force->numeric(FLERR,arg[4]);
-  cut_hb_c_one = force->numeric(FLERR,arg[5]);
-  cut_hb_lo_one = force->numeric(FLERR,arg[6]);
-  cut_hb_hi_one = force->numeric(FLERR,arg[7]);
+  if (strcmp(arg[2], "seqav") != 0 && strcmp(arg[2], "seqdep") != 0) {
+    error->all(FLERR,"Incorrect setting, select seqav or seqdep in oxdna/hbond");
+  }
+  if (strcmp(arg[2],"seqav")  == 0) seqdepflag = 0;
+  if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1;
 
-  a_hb1_one = force->numeric(FLERR,arg[8]);
-  theta_hb1_0_one = force->numeric(FLERR,arg[9]);
-  dtheta_hb1_ast_one = force->numeric(FLERR,arg[10]);
+  epsilon_hb_one = force->numeric(FLERR,arg[3]);
+  a_hb_one = force->numeric(FLERR,arg[4]);
+  cut_hb_0_one = force->numeric(FLERR,arg[5]);
+  cut_hb_c_one = force->numeric(FLERR,arg[6]);
+  cut_hb_lo_one = force->numeric(FLERR,arg[7]);
+  cut_hb_hi_one = force->numeric(FLERR,arg[8]);
 
-  a_hb2_one = force->numeric(FLERR,arg[11]);
-  theta_hb2_0_one = force->numeric(FLERR,arg[12]);
-  dtheta_hb2_ast_one = force->numeric(FLERR,arg[13]);
+  a_hb1_one = force->numeric(FLERR,arg[9]);
+  theta_hb1_0_one = force->numeric(FLERR,arg[10]);
+  dtheta_hb1_ast_one = force->numeric(FLERR,arg[11]);
 
-  a_hb3_one = force->numeric(FLERR,arg[14]);
-  theta_hb3_0_one = force->numeric(FLERR,arg[15]);
-  dtheta_hb3_ast_one = force->numeric(FLERR,arg[16]);
+  a_hb2_one = force->numeric(FLERR,arg[12]);
+  theta_hb2_0_one = force->numeric(FLERR,arg[13]);
+  dtheta_hb2_ast_one = force->numeric(FLERR,arg[14]);
 
-  a_hb4_one = force->numeric(FLERR,arg[17]);
-  theta_hb4_0_one = force->numeric(FLERR,arg[18]);
-  dtheta_hb4_ast_one = force->numeric(FLERR,arg[19]);
+  a_hb3_one = force->numeric(FLERR,arg[15]);
+  theta_hb3_0_one = force->numeric(FLERR,arg[16]);
+  dtheta_hb3_ast_one = force->numeric(FLERR,arg[17]);
 
-  a_hb7_one = force->numeric(FLERR,arg[20]);
-  theta_hb7_0_one = force->numeric(FLERR,arg[21]);
-  dtheta_hb7_ast_one = force->numeric(FLERR,arg[22]);
+  a_hb4_one = force->numeric(FLERR,arg[18]);
+  theta_hb4_0_one = force->numeric(FLERR,arg[19]);
+  dtheta_hb4_ast_one = force->numeric(FLERR,arg[20]);
 
-  a_hb8_one = force->numeric(FLERR,arg[23]);
-  theta_hb8_0_one = force->numeric(FLERR,arg[24]);
-  dtheta_hb8_ast_one = force->numeric(FLERR,arg[25]);
+  a_hb7_one = force->numeric(FLERR,arg[21]);
+  theta_hb7_0_one = force->numeric(FLERR,arg[22]);
+  dtheta_hb7_ast_one = force->numeric(FLERR,arg[23]);
+
+  a_hb8_one = force->numeric(FLERR,arg[24]);
+  theta_hb8_0_one = force->numeric(FLERR,arg[25]);
+  dtheta_hb8_ast_one = force->numeric(FLERR,arg[26]);
 
   b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))*
         2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))*
@@ -718,6 +732,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg)
     for (int j = MAX(jlo,i); j <= jhi; j++) {
 
       epsilon_hb[i][j] = epsilon_hb_one;
+      if (seqdepflag) epsilon_hb[i][j] *= alpha[i-1][j-1];
       a_hb[i][j] = a_hb_one;
       cut_hb_0[i][j] = cut_hb_0_one;
       cut_hb_c[i][j] = cut_hb_c_one;
@@ -728,6 +743,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg)
       b_hb_lo[i][j] = b_hb_lo_one;
       b_hb_hi[i][j] = b_hb_hi_one;
       shift_hb[i][j] = shift_hb_one;
+      if (seqdepflag) shift_hb[i][j] *= alpha[i-1][j-1];
 
       a_hb1[i][j] = a_hb1_one;
       theta_hb1_0[i][j] = theta_hb1_0_one;
@@ -814,7 +830,12 @@ double PairOxdnaHbond::init_one(int i, int j)
     error->all(FLERR,"Offset not supported in oxDNA");
   }
 
-  epsilon_hb[j][i] = epsilon_hb[i][j];
+  if (seqdepflag) {
+    epsilon_hb[j][i] = epsilon_hb[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1];
+  }
+  else {
+    epsilon_hb[j][i] = epsilon_hb[i][j];
+  }
   a_hb[j][i] = a_hb[i][j];
   cut_hb_0[j][i] = cut_hb_0[i][j];
   cut_hb_c[j][i] = cut_hb_c[i][j];
@@ -824,7 +845,12 @@ double PairOxdnaHbond::init_one(int i, int j)
   b_hb_hi[j][i] = b_hb_hi[i][j];
   cut_hb_lc[j][i] = cut_hb_lc[i][j];
   cut_hb_hc[j][i] = cut_hb_hc[i][j];
-  shift_hb[j][i] = shift_hb[i][j];
+  if (seqdepflag) {
+    shift_hb[j][i] = shift_hb[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1];
+  }
+  else {
+    shift_hb[j][i] = shift_hb[i][j];
+  }
 
   a_hb1[j][i] = a_hb1[i][j];
   theta_hb1_0[j][i] = theta_hb1_0[i][j];
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h
index 1c9f37bf50..028853a087 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.h
+++ b/src/USER-CGDNA/pair_oxdna_hbond.h
@@ -67,6 +67,8 @@ class PairOxdnaHbond : public Pair {
   double **a_hb8, **theta_hb8_0, **dtheta_hb8_ast;
   double **b_hb8, **dtheta_hb8_c;
 
+  int seqdepflag;
+
   virtual void allocate();
 };
 
diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp
index 9a5779afad..9c3a11b9b7 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_stk.cpp
@@ -38,6 +38,14 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MFOxdna;
 
+// sequence-specific stacking strength
+// A:0 C:1 G:2 T:3, 5'- (i,j) -3'
+static const double alpha[4][4] =
+{{1.11960,1.00852,0.96950,0.99632},
+ {1.01889,0.97804,1.02681,0.96950},
+ {0.98169,1.05913,0.97804,1.00852},
+ {0.94694,0.98169,1.01889,0.96383}};
+
 /* ---------------------------------------------------------------------- */
 
 PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp)
@@ -194,6 +202,7 @@ void PairOxdnaStk::compute(int eflag, int vflag)
 
     }
 
+    // a now in 5' direction, b in 3' direction
     atype = type[a];
     btype = type[b];
 
@@ -665,7 +674,7 @@ void PairOxdnaStk::coeff(int narg, char **arg)
 {
   int count;
 
-  if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk");
+  if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -691,28 +700,34 @@ void PairOxdnaStk::coeff(int narg, char **arg)
   double a_st1_one, cosphi_st1_ast_one, b_st1_one, cosphi_st1_c_one;
   double a_st2_one, cosphi_st2_ast_one, b_st2_one, cosphi_st2_c_one;
 
-  T = force->numeric(FLERR,arg[2]);
+  if (strcmp(arg[2], "seqav") != 0 && strcmp(arg[2], "seqdep") != 0) {
+    error->all(FLERR,"Incorrect setting, select seqav or seqdep in oxdna/stk");
+  }
+  if (strcmp(arg[2],"seqav")  == 0) seqdepflag = 0;
+  if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1;
+
+  T = force->numeric(FLERR,arg[3]);
   epsilon_st_one = stacking_strength(T);
 
-  a_st_one = force->numeric(FLERR,arg[3]);
-  cut_st_0_one = force->numeric(FLERR,arg[4]);
-  cut_st_c_one = force->numeric(FLERR,arg[5]);
-  cut_st_lo_one = force->numeric(FLERR,arg[6]);
-  cut_st_hi_one = force->numeric(FLERR,arg[7]);
+  a_st_one = force->numeric(FLERR,arg[4]);
+  cut_st_0_one = force->numeric(FLERR,arg[5]);
+  cut_st_c_one = force->numeric(FLERR,arg[6]);
+  cut_st_lo_one = force->numeric(FLERR,arg[7]);
+  cut_st_hi_one = force->numeric(FLERR,arg[8]);
 
-  a_st4_one = force->numeric(FLERR,arg[8]);
-  theta_st4_0_one = force->numeric(FLERR,arg[9]);
-  dtheta_st4_ast_one = force->numeric(FLERR,arg[10]);
-  a_st5_one = force->numeric(FLERR,arg[11]);
-  theta_st5_0_one = force->numeric(FLERR,arg[12]);
-  dtheta_st5_ast_one = force->numeric(FLERR,arg[13]);
-  a_st6_one = force->numeric(FLERR,arg[14]);
-  theta_st6_0_one = force->numeric(FLERR,arg[15]);
-  dtheta_st6_ast_one = force->numeric(FLERR,arg[16]);
-  a_st1_one = force->numeric(FLERR,arg[17]);
-  cosphi_st1_ast_one = force->numeric(FLERR,arg[18]);
-  a_st2_one = force->numeric(FLERR,arg[19]);
-  cosphi_st2_ast_one = force->numeric(FLERR,arg[20]);
+  a_st4_one = force->numeric(FLERR,arg[9]);
+  theta_st4_0_one = force->numeric(FLERR,arg[10]);
+  dtheta_st4_ast_one = force->numeric(FLERR,arg[11]);
+  a_st5_one = force->numeric(FLERR,arg[12]);
+  theta_st5_0_one = force->numeric(FLERR,arg[13]);
+  dtheta_st5_ast_one = force->numeric(FLERR,arg[14]);
+  a_st6_one = force->numeric(FLERR,arg[15]);
+  theta_st6_0_one = force->numeric(FLERR,arg[16]);
+  dtheta_st6_ast_one = force->numeric(FLERR,arg[17]);
+  a_st1_one = force->numeric(FLERR,arg[18]);
+  cosphi_st1_ast_one = force->numeric(FLERR,arg[19]);
+  a_st2_one = force->numeric(FLERR,arg[20]);
+  cosphi_st2_ast_one = force->numeric(FLERR,arg[21]);
 
   b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
         2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
@@ -756,11 +771,11 @@ void PairOxdnaStk::coeff(int narg, char **arg)
   b_st2_one = a_st2_one*a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one/(1-a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one);
   cosphi_st2_c_one=1/(a_st2_one*cosphi_st2_ast_one);
 
-
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
 
       epsilon_st[i][j] = epsilon_st_one;
+      if (seqdepflag) epsilon_st[i][j] *= alpha[i-1][j-1];
       a_st[i][j] = a_st_one;
       cut_st_0[i][j] = cut_st_0_one;
       cut_st_c[i][j] = cut_st_c_one;
@@ -771,6 +786,7 @@ void PairOxdnaStk::coeff(int narg, char **arg)
       b_st_lo[i][j] = b_st_lo_one;
       b_st_hi[i][j] = b_st_hi_one;
       shift_st[i][j] = shift_st_one;
+      if (seqdepflag) shift_st[i][j] *= alpha[i-1][j-1];
 
       a_st4[i][j] = a_st4_one;
       theta_st4_0[i][j] = theta_st4_0_one;
@@ -849,7 +865,12 @@ double PairOxdnaStk::init_one(int i, int j)
     error->all(FLERR,"Offset not supported in oxDNA");
   }
 
-  epsilon_st[j][i] = epsilon_st[i][j];
+  if (seqdepflag) {
+    epsilon_st[j][i] = epsilon_st[i][j]  / alpha[i-1][j-1] * alpha[j-1][i-1];
+  }
+  else {
+    epsilon_st[j][i] = epsilon_st[i][j];
+  }
   a_st[j][i] = a_st[i][j];
   b_st_lo[j][i] = b_st_lo[i][j];
   b_st_hi[j][i] = b_st_hi[i][j];
@@ -859,7 +880,12 @@ double PairOxdnaStk::init_one(int i, int j)
   cut_st_hi[j][i] = cut_st_hi[i][j];
   cut_st_lc[j][i] = cut_st_lc[i][j];
   cut_st_hc[j][i] = cut_st_hc[i][j];
-  shift_st[j][i] = shift_st[i][j];
+  if (seqdepflag) {
+    shift_st[j][i] = shift_st[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1];
+  }
+  else {
+    shift_st[j][i] = shift_st[i][j];
+  }
 
   a_st4[j][i] = a_st4[i][j];
   theta_st4_0[j][i] = theta_st4_0[i][j];
diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h
index 950c276228..74a9a6bf68 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.h
+++ b/src/USER-CGDNA/pair_oxdna_stk.h
@@ -58,6 +58,8 @@ class PairOxdnaStk : public Pair {
   double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c;
   double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c;
 
+  int seqdepflag;
+
   virtual void allocate();
 };
 
diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index 17dff30567..c5b9e5a60c 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -120,12 +120,6 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
   if (restart_output_prefix_str.rfind(".*") != std::string::npos)
     restart_output_prefix_str.erase(restart_output_prefix_str.rfind(".*"),2);
 
-#if defined(_OPENMP)
-  if (smp_thread_id() == 0) {
-    omp_init_lock(&smp_lock_state);
-  }
-#endif
-
   // initialize multi-replica support, if available
   if (replica_enabled()) {
     MPI_Comm_rank(inter_comm, &inter_me);
@@ -143,7 +137,7 @@ void colvarproxy_lammps::init(const char *conf_file)
   colvars = new colvarmodule(this);
 
   cvm::log("Using LAMMPS interface, version "+
-            cvm::to_str(COLVARPROXY_VERSION)+".\n");
+           cvm::to_str(COLVARPROXY_VERSION)+".\n");
 
   my_angstrom  = _lmp->force->angstrom;
   my_boltzmann = _lmp->force->boltz;
@@ -155,7 +149,8 @@ void colvarproxy_lammps::init(const char *conf_file)
   colvars->setup_output();
 
   if (_lmp->update->ntimestep != 0) {
-    cvm::log("Initializing step number as firstTimestep.\n");
+    cvm::log("Setting initial step number from LAMMPS: "+
+             cvm::to_str(_lmp->update->ntimestep)+"\n");
     colvars->it = colvars->it_restart = _lmp->update->ntimestep;
   }
 
@@ -172,7 +167,6 @@ colvarproxy_lammps::~colvarproxy_lammps()
 {
   delete _random;
   if (colvars != NULL) {
-    colvars->write_output_files();
     delete colvars;
     colvars = NULL;
   }
@@ -188,10 +182,18 @@ int colvarproxy_lammps::setup()
 // trigger colvars computation
 double colvarproxy_lammps::compute()
 {
+  if (cvm::debug()) {
+    log(std::string(cvm::line_marker)+
+        "colvarproxy_lammps step no. "+
+        cvm::to_str(_lmp->update->ntimestep)+" [first - last = "+
+        cvm::to_str(_lmp->update->beginstep)+" - "+
+        cvm::to_str(_lmp->update->endstep)+"]\n");
+  }
+
   if (first_timestep) {
     first_timestep = false;
   } else {
-    // Use the time step number inherited from LAMMPS
+    // Use the time step number from LAMMPS Update object
     if ( _lmp->update->ntimestep - previous_step == 1 )
       colvars->it++;
     // Other cases could mean:
@@ -241,6 +243,13 @@ void colvarproxy_lammps::serialize_status(std::string &rst)
   rst = os.str();
 }
 
+void colvarproxy_lammps::write_output_files()
+{
+  // TODO skip output if undefined
+  colvars->write_restart_file(cvm::output_prefix()+".colvars.state");
+  colvars->write_output_files();
+}
+
 // set status from string
 bool colvarproxy_lammps::deserialize_status(std::string &rst)
 {
@@ -331,89 +340,6 @@ int colvarproxy_lammps::backup_file(char const *filename)
 }
 
 
-#if defined(_OPENMP)
-
-
-// SMP support
-
-int colvarproxy_lammps::smp_enabled()
-{
-  if (b_smp_active) {
-    return COLVARS_OK;
-  }
-  return COLVARS_ERROR;
-}
-
-
-int colvarproxy_lammps::smp_colvars_loop()
-{
-  colvarmodule *cv = this->colvars;
-  colvarproxy_lammps *proxy = (colvarproxy_lammps *) cv->proxy;
-#pragma omp parallel for
-  for (size_t i = 0; i < cv->variables_active_smp()->size(); i++) {
-    colvar *x = (*(cv->variables_active_smp()))[i];
-    int x_item = (*(cv->variables_active_smp_items()))[i];
-    if (cvm::debug()) {
-      cvm::log("["+cvm::to_str(proxy->smp_thread_id())+"/"+cvm::to_str(proxy->smp_num_threads())+
-               "]: calc_colvars_items_smp(), i = "+cvm::to_str(i)+", cv = "+
-               x->name+", cvc = "+cvm::to_str(x_item)+"\n");
-    }
-    x->calc_cvcs(x_item, 1);
-  }
-  return cvm::get_error();
-}
-
-
-int colvarproxy_lammps::smp_biases_loop()
-{
-  colvarmodule *cv = this->colvars;
-#pragma omp parallel for
-  for (size_t i = 0; i < cv->biases_active()->size(); i++) {
-    colvarbias *b = (*(cv->biases_active()))[i];
-    if (cvm::debug()) {
-      cvm::log("Calculating bias \""+b->name+"\" on thread "+
-               cvm::to_str(smp_thread_id())+"\n");
-    }
-    b->update();
-  }
-  return cvm::get_error();
-}
-
-
-int colvarproxy_lammps::smp_thread_id()
-{
-  return omp_get_thread_num();
-}
-
-
-int colvarproxy_lammps::smp_num_threads()
-{
-  return omp_get_max_threads();
-}
-
-
-int colvarproxy_lammps::smp_lock()
-{
-  omp_set_lock(&smp_lock_state);
-  return COLVARS_OK;
-}
-
-
-int colvarproxy_lammps::smp_trylock()
-{
-  return omp_test_lock(&smp_lock_state) ? COLVARS_OK : COLVARS_ERROR;
-}
-
-
-int colvarproxy_lammps::smp_unlock()
-{
-  omp_unset_lock(&smp_lock_state);
-  return COLVARS_OK;
-}
-
-#endif
-
-
 // multi-replica support
 
 void colvarproxy_lammps::replica_comm_barrier() {
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 6cdf0edfe8..af2aa04dfc 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -25,10 +25,6 @@
 #include 
 #include 
 
-#if defined(_OPENMP)
-#include 
-#endif
-
 /* struct for packed data communication of coordinates and forces. */
 struct commdata {
   int tag,type;
@@ -91,7 +87,8 @@ class colvarproxy_lammps : public colvarproxy {
   // methods for lammps to move data or trigger actions in the proxy
  public:
   void set_temperature(double t) { t_target = t; };
-  bool total_forces_enabled() const { return  total_force_requested; };
+  bool total_forces_enabled() const { return total_force_requested; };
+  bool total_forces_same_step() const { return true; };
   bool want_exit() const { return do_exit; };
 
   // perform colvars computation. returns biasing energy
@@ -103,6 +100,10 @@ class colvarproxy_lammps : public colvarproxy {
   // set status from string
   bool deserialize_status(std::string &);
 
+  // Write files expected from Colvars (called by post_run())
+  void write_output_files();
+
+
   // implementation of pure methods from base class
  public:
 
@@ -140,21 +141,6 @@ class colvarproxy_lammps : public colvarproxy {
   // implementation of optional methods from base class
  public:
 
-#if defined(_OPENMP)
-  // SMP support
-  int smp_enabled();
-  int smp_colvars_loop();
-  int smp_biases_loop();
-  int smp_thread_id();
-  int smp_num_threads();
-protected:
-  omp_lock_t smp_lock_state;
-public:
-  int smp_lock();
-  int smp_trylock();
-  int smp_unlock();
-#endif
-
   // Multi-replica support
   // Indicate if multi-replica support is available and active
   virtual bool replica_enabled() { return (inter_comm != MPI_COMM_NULL); }
diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h
index 834bd1748a..79f77dad4e 100644
--- a/src/USER-COLVARS/colvarproxy_lammps_version.h
+++ b/src/USER-COLVARS/colvarproxy_lammps_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2017-07-15"
+#define COLVARPROXY_VERSION "2017-12-01"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 59e6c46b76..956ba6498a 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -379,6 +379,7 @@ int FixColvars::setmask()
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= END_OF_STEP;
+  mask |= POST_RUN;
   return mask;
 }
 
@@ -913,6 +914,7 @@ void FixColvars::write_restart(FILE *fp)
   if (me == 0) {
     std::string rest_text("");
     proxy->serialize_status(rest_text);
+    // TODO call write_output_files()
     const char *cvm_state = rest_text.c_str();
     int len = strlen(cvm_state) + 1; // need to include terminating NULL byte.
     fwrite(&len,sizeof(int),1,fp);
@@ -934,6 +936,15 @@ void FixColvars::restart(char *buf)
 
 /* ---------------------------------------------------------------------- */
 
+void FixColvars::post_run()
+{
+  if (me == 0) {
+    proxy->write_output_files();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 double FixColvars::compute_scalar()
 {
   return energy;
diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h
index c00b18aa46..509eca5de3 100644
--- a/src/USER-COLVARS/fix_colvars.h
+++ b/src/USER-COLVARS/fix_colvars.h
@@ -56,6 +56,7 @@ class FixColvars : public Fix {
   virtual void post_force(int);
   virtual void post_force_respa(int, int, int);
   virtual void end_of_step();
+  virtual void post_run();
   virtual double compute_scalar();
   virtual double memory_usage();
 
diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp
index 05907a5fcf..475e12f02f 100644
--- a/src/USER-DPD/fix_dpd_energy.cpp
+++ b/src/USER-DPD/fix_dpd_energy.cpp
@@ -34,6 +34,8 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
 
   pairDPDE = NULL;
   pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
+  if (pairDPDE == NULL)
+    pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1);
 
   if (pairDPDE == NULL)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp
index b90c39ed4e..c9a705446a 100644
--- a/src/USER-DPD/fix_eos_table_rx.cpp
+++ b/src/USER-DPD/fix_eos_table_rx.cpp
@@ -150,6 +150,8 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) :
 
 FixEOStableRX::~FixEOStableRX()
 {
+  if (copymode) return;
+
   for (int m = 0; m < ntables; m++) {
     free_table(&tables[m]);
     free_table(&tables2[m]);
diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp
index 82bb44a24d..0d0ec2a75b 100644
--- a/src/USER-DPD/fix_rx.cpp
+++ b/src/USER-DPD/fix_rx.cpp
@@ -220,6 +220,9 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
 
 FixRX::~FixRX()
 {
+  //printf("Inside FixRX::~FixRX copymode= %d\n", copymode);
+  if (copymode) return;
+
   // De-Allocate memory to prevent memory leak
   for (int ii = 0; ii < nreactions; ii++){
     delete [] stoich[ii];
@@ -370,11 +373,11 @@ void FixRX::post_constructor()
   newarg2[nspecies+3] = (char *) "ghost";
   newarg2[nspecies+4] = (char *) "yes";
 
-  modify->add_fix(nspecies+5,newarg);
+  modify->add_fix(nspecies+5,newarg,1);
   fix_species = (FixPropertyAtom *) modify->fix[modify->nfix-1];
   restartFlag = modify->fix[modify->nfix-1]->restart_reset;
 
-  modify->add_fix(nspecies+5,newarg2);
+  modify->add_fix(nspecies+5,newarg2,1);
   fix_species_old = (FixPropertyAtom *) modify->fix[modify->nfix-1];
 
   if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
@@ -634,6 +637,9 @@ int FixRX::setmask()
 void FixRX::init()
 {
   pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
+  if (pairDPDE == NULL)
+    pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1);
+
   if (pairDPDE == NULL)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx");
 
@@ -669,7 +675,17 @@ void FixRX::setup_pre_force(int vflag)
 
   if(restartFlag){
     restartFlag = 0;
-  } else {
+  }
+  else
+  {
+    int ode_counter[4] = {0};
+
+    UserRHSData userData;
+    userData.kFor = new double[nreactions];
+    userData.rxnRateLaw = new double[nreactions];
+
+    double *rwork = new double[8*nspecies];
+
     if(localTempFlag){
       int count = nlocal + (newton_pair ? nghost : 0);
       dpdThetaLocal = new double[count];
@@ -682,22 +698,27 @@ void FixRX::setup_pre_force(int vflag)
         tmp = atom->dvector[ispecies][id];
         atom->dvector[ispecies+nspecies][id] = tmp;
       }
+
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit){
 
         // Set the reaction rate constants to zero:  no reactions occur at step 0
         for(int irxn=0;irxnforward_comm_fix(this);
     if(localTempFlag) delete [] dpdThetaLocal;
+
+    delete [] userData.kFor;
+    delete [] userData.rxnRateLaw;
+    delete [] rwork;
   }
 }
 
@@ -705,12 +726,13 @@ void FixRX::setup_pre_force(int vflag)
 
 void FixRX::pre_force(int vflag)
 {
+  TimerType timer_start = getTimeStamp();
+
   int nlocal = atom->nlocal;
   int nghost = atom->nghost;
   int *mask = atom->mask;
   double *dpdTheta = atom->dpdTheta;
   int newton_pair = force->newton_pair;
-  double theta;
 
   if(localTempFlag){
     int count = nlocal + (newton_pair ? nghost : 0);
@@ -722,7 +744,10 @@ void FixRX::pre_force(int vflag)
   TimerType timer_localTemperature = getTimeStamp();
 
   // Zero the counters for the ODE solvers.
-  this->nSteps = this->nIters = this->nFuncs = this->nFails = 0;
+  int nSteps = 0;
+  int nIters = 0;
+  int nFuncs = 0;
+  int nFails = 0;
 
   if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1)
   {
@@ -730,35 +755,66 @@ void FixRX::pre_force(int vflag)
     memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE");
   }
 
-  double *rwork = new double[8*nspecies + nreactions];
+  //#pragma omp parallel \
+  //   reduction(+: nSteps, nIters, nFuncs, nFails )
+  {
+    double *rwork = new double[8*nspecies];
 
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit){
-      if (localTempFlag)
-        theta = dpdThetaLocal[i];
-      else
-        theta = dpdTheta[i];
+    UserRHSData userData;
+    userData.kFor = new double[nreactions];
+    userData.rxnRateLaw = new double[nreactions];
 
-      //Compute the reaction rate constants
-      for (int irxn = 0; irxn < nreactions; irxn++)
-        kR[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta);
+    int ode_counter[4] = { 0 };
 
-      if (odeIntegrationFlag == ODE_LAMMPS_RK4)
-        rk4(i,rwork);
-      else if (odeIntegrationFlag == ODE_LAMMPS_RKF45)
-        rkf45(i,rwork);
+    //#pragma omp for schedule(runtime)
+    for (int i = 0; i < nlocal; i++)
+    {
+      if (mask[i] & groupbit)
+      {
+        double theta;
+        if (localTempFlag)
+          theta = dpdThetaLocal[i];
+        else
+          theta = dpdTheta[i];
+
+        //Compute the reaction rate constants
+        for (int irxn = 0; irxn < nreactions; irxn++)
+          userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta);
+
+        if (odeIntegrationFlag == ODE_LAMMPS_RK4)
+          rk4(i, rwork, &userData);
+        else if (odeIntegrationFlag == ODE_LAMMPS_RKF45)
+          rkf45(i, rwork, &userData, ode_counter);
+      }
     }
 
-  TimerType timer_ODE = getTimeStamp();
+    nSteps += ode_counter[0];
+    nIters += ode_counter[1];
+    nFuncs += ode_counter[2];
+    nFails += ode_counter[3];
 
-  delete [] rwork;
+    delete [] rwork;
+    delete [] userData.kFor;
+    delete [] userData.rxnRateLaw;
+
+  } // end parallel region
+
+  TimerType timer_ODE = getTimeStamp();
 
   // Communicate the updated momenta and velocities to all nodes
   comm->forward_comm_fix(this);
   if(localTempFlag) delete [] dpdThetaLocal;
 
+  TimerType timer_stop = getTimeStamp();
+
   double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE);
 
+  //printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me,
+  //                       getElapsedTime(timer_start, timer_stop),
+  //                       getElapsedTime(timer_start, timer_localTemperature),
+  //                       getElapsedTime(timer_localTemperature, timer_ODE),
+  //                       getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps);
+
   // Warn the user if a failure was detected in the ODE solver.
   if (nFails > 0){
     char sbuf[128];
@@ -954,21 +1010,15 @@ void FixRX::setupParams()
 
 /* ---------------------------------------------------------------------- */
 
-void FixRX::rk4(int id, double *rwork)
+void FixRX::rk4(int id, double *rwork, void* v_params)
 {
-  double *k1 = NULL;
-  if (rwork == NULL)
-    k1 = new double[6*nspecies + nreactions];
-  else
-    k1 = rwork;
+  double *k1 = rwork;
   double *k2 = k1 + nspecies;
   double *k3 = k2 + nspecies;
   double *k4 = k3 + nspecies;
   double *y  = k4 + nspecies;
   double *yp = y  + nspecies;
 
-  double *dummyArray = yp + nspecies; // Passed to the rhs function.
-
   const int numSteps = minSteps;
 
   const double h = update->dt / double(numSteps);
@@ -985,25 +1035,25 @@ void FixRX::rk4(int id, double *rwork)
   for (int step = 0; step < numSteps; step++)
   {
     // k1
-    rhs(0.0,y,k1,dummyArray);
+    rhs(0.0,y,k1,v_params);
 
     // k2
     for (int ispecies = 0; ispecies < nspecies; ispecies++)
       yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies];
 
-    rhs(0.0,yp,k2,dummyArray);
+    rhs(0.0,yp,k2,v_params);
 
     // k3
     for (int ispecies = 0; ispecies < nspecies; ispecies++)
       yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies];
 
-    rhs(0.0,yp,k3,dummyArray);
+    rhs(0.0,yp,k3,v_params);
 
     // k4
     for (int ispecies = 0; ispecies < nspecies; ispecies++)
       yp[ispecies] = y[ispecies] + h*k3[ispecies];
 
-    rhs(0.0,yp,k4,dummyArray);
+    rhs(0.0,yp,k4,v_params);
 
     for (int ispecies = 0; ispecies < nspecies; ispecies++)
       y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0);
@@ -1018,9 +1068,6 @@ void FixRX::rk4(int id, double *rwork)
       y[ispecies] = 0.0;
     atom->dvector[ispecies][id] = y[ispecies];
   }
-
-  if (rwork == NULL)
-    delete [] k1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1270,6 +1317,78 @@ void FixRX::odeDiagnostics(void)
   double max_per_proc[numCounters];
   double min_per_proc[numCounters];
 
+  if(1)
+  {
+     static bool firstStep = true;
+
+     static TimerType oldTimeStamp (-1);
+
+     TimerType now = getTimeStamp();
+
+     // Query the fix database and look for rx_weight for the balance fix.
+     int type_flag = -1;
+     int rx_weight_index = atom->find_custom( "rx_weight", /*0:int, 1:float*/ type_flag );
+
+     // Compute the average # of neighbors.
+     double averageNumNeighbors = 0;
+     {
+        const int inum = pairDPDE->list->inum;
+        const int* ilist = pairDPDE->list->ilist;
+        const int* numneigh = pairDPDE->list->numneigh;
+
+        for (int ii = 0; ii < inum; ++ii)
+        {
+           const int i = ilist[ii];
+           averageNumNeighbors += numneigh[i];
+        }
+
+        averageNumNeighbors /= inum;
+     }
+
+     printf("me= %d nst= %g nfc= %g time= %g nlocal= %g lmpnst= %g weight_idx= %d 1st= %d aveNeigh= %g\n", comm->me, this->diagnosticCounter[0], this->diagnosticCounter[1], this->diagnosticCounter[2], this->diagnosticCounter[3], this->diagnosticCounter[4], rx_weight_index, firstStep, averageNumNeighbors);
+
+     if (rx_weight_index != -1 && !firstStep && 0)
+     {
+        double *rx_weight = atom->dvector[rx_weight_index];
+
+        const int nlocal = atom->nlocal;
+        const int *mask = atom->mask;
+
+        if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1)
+        {
+          const double total_time = getElapsedTime( oldTimeStamp, now );
+          const double fixrx_time = this->diagnosticCounter[TimeSum];
+          const double time_ratio = fixrx_time / total_time;
+
+          double tsum = 0.0;
+          double tmin = 100000, tmax = 0;
+          for (int i = 0; i < nlocal; ++i)
+            if (mask[i] & groupbit)
+            {
+              double nfunc_ratio = double( diagnosticCounterPerODE[FuncSum][i] ) / diagnosticCounter[FuncSum];
+              rx_weight[i] = nfunc_ratio * fixrx_time + (total_time - fixrx_time) / nlocal;
+              tmin = fmin( tmin, rx_weight[i] );
+              tmax = fmax( tmax, rx_weight[i] );
+              tsum += rx_weight[i];
+              //rx_weight[i] = (double) diagnosticCounterPerODE[FuncSum][i];
+            }
+
+          printf("me= %d total= %g fixrx= %g ratio= %g tsum= %g %g %g %g\n", comm->me, total_time, fixrx_time, time_ratio, tsum, (total_time - fixrx_time) / nlocal, tmin, tmax);
+        }
+        else
+        {
+          error->warning(FLERR, "Dynamic load balancing enabled but per-atom weights not available.");
+
+          for (int i = 0; i < nlocal; ++i)
+            if (mask[i] & groupbit)
+              rx_weight[i] = 1.0;
+        }
+     }
+
+     firstStep = false;
+     oldTimeStamp = now;
+  }
+
   // Compute counters per dpd time-step.
   for (int i = 0; i < numCounters; ++i){
     my_vals[i] = this->diagnosticCounter[i] / nTimes;
@@ -1343,7 +1462,7 @@ void FixRX::odeDiagnostics(void)
     if (screen)  fprintf(screen,"%s\n", smesg); \
     if (logfile) fprintf(logfile,"%s\n", smesg); }
 
-    sprintf(smesg, "FixRX::ODE Diagnostics:  # of steps  |# of rhs evals| run-time (sec)");
+    sprintf(smesg, "FixRX::ODE Diagnostics:  # of iters  |# of rhs evals| run-time (sec) | # atoms");
     print_mesg(smesg);
 
     sprintf(smesg, "         AVG per ODE  : %-12.5g | %-12.5g | %-12.5g", avg_per_atom[0], avg_per_atom[1], avg_per_atom[2]);
@@ -1365,7 +1484,7 @@ void FixRX::odeDiagnostics(void)
       print_mesg(smesg);
     }
 
-    sprintf(smesg, "         AVG per Proc : %-12.5g | %-12.5g | %-12.5g", avg_per_proc[0], avg_per_proc[1], avg_per_proc[2]);
+    sprintf(smesg, "         AVG per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", avg_per_proc[StepSum], avg_per_proc[FuncSum], avg_per_proc[TimeSum], avg_per_proc[AtomSum]);
     print_mesg(smesg);
 
     if (comm->nprocs > 1){
@@ -1373,13 +1492,13 @@ void FixRX::odeDiagnostics(void)
       for (int i = 0; i < numCounters; ++i)
         rms_per_proc[i] = sqrt( sum_sq[i] / comm->nprocs );
 
-      sprintf(smesg, "         RMS per Proc : %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2]);
+      sprintf(smesg, "         RMS per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2], rms_per_proc[AtomSum]);
       print_mesg(smesg);
 
-      sprintf(smesg, "         MAX per Proc : %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2]);
+      sprintf(smesg, "         MAX per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2], max_per_proc[AtomSum]);
       print_mesg(smesg);
 
-      sprintf(smesg, "         MIN per Proc : %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2]);
+      sprintf(smesg, "         MIN per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2], min_per_proc[AtomSum]);
       print_mesg(smesg);
     }
 
@@ -1399,7 +1518,7 @@ void FixRX::odeDiagnostics(void)
   return;
 }
 
-void FixRX::rkf45(int id, double *rwork)
+void FixRX::rkf45(int id, double *rwork, void *v_param, int ode_counter[])
 {
   // Rounding coefficient.
   const double uround = DBL_EPSILON;
@@ -1408,12 +1527,7 @@ void FixRX::rkf45(int id, double *rwork)
   const double adaption_limit = 4.0;
 
   //double *y = new double[8*nspecies + nreactions];
-  double *y = NULL;
-  if (rwork == NULL)
-    y = new double[8*nspecies + nreactions];
-  else
-    y = rwork;
-  double *rhstmp = y + 8*nspecies;
+  double *y = rwork;
 
   const int neq = nspecies;
 
@@ -1450,7 +1564,7 @@ void FixRX::rkf45(int id, double *rwork)
   if (h < h_min){
     //fprintf(stderr,"hin not implemented yet\n");
     //exit(-1);
-    nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, y + neq, rhstmp);
+    nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, y + neq, v_param);
   }
 
   //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h);
@@ -1461,7 +1575,7 @@ void FixRX::rkf45(int id, double *rwork)
     double *eout = yout + neq;
 
     // Take a trial step.
-    rkf45_step (neq, h, y, yout, eout, rhstmp);
+    rkf45_step (neq, h, y, yout, eout, v_param);
 
     // Estimate the solution error.
       // ... weighted 2-norm of the error.
@@ -1509,16 +1623,17 @@ void FixRX::rkf45(int id, double *rwork)
 
     if (maxIters && nit > maxIters){
       //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop);
-      nFails ++;
+      //nFails ++;
+      ode_counter[3] ++;
       break;
       // We should set an error here so that the solution is not used!
     }
 
   } // end while
 
-  nSteps += nst;
-  nIters += nit;
-  nFuncs += nfe;
+  ode_counter[0] += nst;
+  ode_counter[1] += nit;
+  ode_counter[2] += nfe;
 
   //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL)
   if (diagnosticCounterPerODE[StepSum] != NULL){
@@ -1535,9 +1650,6 @@ void FixRX::rkf45(int id, double *rwork)
       y[ispecies] = 0.0;
     atom->dvector[ispecies][id] = y[ispecies];
   }
-
-  if (rwork == NULL)
-    delete [] y;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1555,21 +1667,23 @@ int FixRX::rhs(double t, const double *y, double *dydt, void *params)
 
 int FixRX::rhs_dense(double t, const double *y, double *dydt, void *params)
 {
-  double rxnRateLawForward;
-  double *rxnRateLaw = (double *) params;
-  double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms;
-  double concentration;
-  int nspecies = atom->nspecies_dpd;
+  UserRHSData *userData = (UserRHSData *) params;
+
+  double *rxnRateLaw = userData->rxnRateLaw;
+  double *kFor       = userData->kFor;
+
+  const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms;
+  const int nspecies = atom->nspecies_dpd;
 
   for(int ispecies=0; ispeciesxprd * domain->yprd * domain->zprd / atom->natoms;
 
-   #define kFor         (this->kR)
+   #define kFor         (userData->kFor)
    #define kRev         (NULL)
-   #define rxnRateLaw   (_rxnRateLaw)
+   #define rxnRateLaw   (userData->rxnRateLaw)
    #define conc         (dydt)
    #define maxReactants (this->sparseKinetics_maxReactants)
    #define maxSpecies   (this->sparseKinetics_maxSpecies)
diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h
index 35998963e2..ca87fc51fd 100644
--- a/src/USER-DPD/fix_rx.h
+++ b/src/USER-DPD/fix_rx.h
@@ -66,19 +66,19 @@ class FixRX : public Fix {
   double *kR;
 
   //!< Classic Runge-Kutta 4th-order stepper.
-  void rk4(int,double*);
+  void rk4(int, double*, void*);
 
   //!< Runge-Kutta-Fehlberg ODE Solver.
-  void rkf45(int,double*);
+  void rkf45(int, double*, void*, int ode_counter[]);
 
   //!< Runge-Kutta-Fehlberg ODE stepper function.
   void rkf45_step (const int neq, const double h, double y[], double y_out[],
-                   double rwk[], void* v_param);
+                   double rwk[], void *);
 
   //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver.
   int rkf45_h0 (const int neq, const double t, const double t_stop,
                      const double hmin, const double hmax,
-                     double& h0, double y[], double rwk[], void* v_params);
+                     double& h0, double y[], double rwk[], void *v_params);
 
   class PairDPDfdtEnergy *pairDPDE;
   double *dpdThetaLocal;
@@ -90,6 +90,13 @@ class FixRX : public Fix {
   int rhs(double, const double *, double *, void *);
   int rhs_dense (double, const double *, double *, void *);
 
+  // User-defined data container needed in rhs.
+  struct UserRHSData
+  {
+    double *kFor;
+    double *rxnRateLaw;
+  };
+
   // Sparse stoichiometric matrix storage format and methods.
   bool useSparseKinetics;
   //SparseKinetics sparseKinetics;
@@ -116,10 +123,10 @@ class FixRX : public Fix {
   double relTol, absTol; //!< Relative and absolute tolerances for the ODE solver(s).
 
   // ODE Diagnostics
-  int nSteps; //!< # of accepted steps taken over all atoms.
-  int nIters; //!< # of attemped steps for all atoms.
-  int nFuncs; //!< # of RHS evaluations for all atoms.
-  int nFails; //!< # of ODE systems that failed (for some reason).
+  //int nSteps; //!< # of accepted steps taken over all atoms.
+  //int nIters; //!< # of attemped steps for all atoms.
+  //int nFuncs; //!< # of RHS evaluations for all atoms.
+  //int nFails; //!< # of ODE systems that failed (for some reason).
 
   int diagnosticFrequency; //!< Frequency (LMP steps) that run-time diagnostics will be printed to the log.
   enum { numDiagnosticCounters = 5 };
diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp
index d14c1e0ddb..cee67cfcf9 100644
--- a/src/USER-DPD/fix_shardlow.cpp
+++ b/src/USER-DPD/fix_shardlow.cpp
@@ -48,17 +48,18 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "random_mars.h"
 #include "memory.h"
 #include "domain.h"
 #include "modify.h"
 #include "pair_dpd_fdt.h"
 #include "pair_dpd_fdt_energy.h"
 #include "pair.h"
+#include "npair_half_bin_newton_ssa.h"
 #include "citeme.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace random_external_state;
 
 #define EPSILON 1.0e-10
 #define EPSILON_SQUARED ((EPSILON) * (EPSILON))
@@ -86,6 +87,7 @@ static const char cite_fix_shardlow[] =
 
 FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg), pairDPD(NULL), pairDPDE(NULL), v_t0(NULL)
+  ,rand_state(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_fix_shardlow);
 
@@ -95,7 +97,10 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
   pairDPDE = NULL;
   pairDPD = (PairDPDfdt *) force->pair_match("dpd/fdt",1);
   pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
+  if (pairDPDE == NULL)
+    pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1);
 
+  maxRNG = 0;
   if(pairDPDE){
     comm_forward = 3;
     comm_reverse = 5;
@@ -107,26 +112,14 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
   if(pairDPD == NULL && pairDPDE == NULL)
     error->all(FLERR,"Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow");
 
-  // Setup the ssaAIR array
-  atom->ssaAIR = NULL;
-  grow_arrays(atom->nmax);
-  memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal);
-
-  // Setup callbacks for maintaining atom->ssaAIR[]
-  atom->add_callback(0); // grow (aka exchange)
-  atom->add_callback(1); // restart
-  atom->add_callback(2); // border
 }
 
 /* ---------------------------------------------------------------------- */
 
 FixShardlow::~FixShardlow()
 {
-  atom->delete_callback(id, 0);
-  atom->delete_callback(id, 1);
-  atom->delete_callback(id, 2);
-
-  memory->destroy(atom->ssaAIR);
+  memory->destroy(rand_state);
+  maxRNG = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -135,7 +128,6 @@ int FixShardlow::setmask()
 {
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
-  mask |= PRE_EXCHANGE | MIN_PRE_EXCHANGE;
   return mask;
 }
 
@@ -144,9 +136,11 @@ int FixShardlow::setmask()
 void FixShardlow::init()
 {
   int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->pair = 0;
-  neighbor->requests[irequest]->fix  = 1;
-  neighbor->requests[irequest]->ssa  = 1;
+  neighbor->requests[irequest]->pair   = 0;
+  neighbor->requests[irequest]->fix    = 1;
+  neighbor->requests[irequest]->ghost  = 1;
+  neighbor->requests[irequest]->ssa    = 1;
+  neighbor->requests[irequest]->newton = 1; // SSA requires newton on
 }
 
 /* ---------------------------------------------------------------------- */
@@ -158,27 +152,6 @@ void FixShardlow::init_list(int id, NeighList *ptr)
 
 /* ---------------------------------------------------------------------- */
 
-void FixShardlow::pre_exchange()
-{
-  memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixShardlow::setup_pre_exchange()
-{
-  memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixShardlow::min_pre_exchange()
-{
-  memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal);
-}
-
-/* ---------------------------------------------------------------------- */
-
 void FixShardlow::setup(int vflag)
 {
   bool fixShardlow = false;
@@ -204,12 +177,12 @@ void FixShardlow::setup(int vflag)
    NOTE: only implemented for orthogonal boxes, not triclinic
 ------------------------------------------------------------------------- */
 void FixShardlow::ssa_update_dpd(
-  int i,
-  int *jlist,
-  int jlen
+  int start_ii,
+  int count,
+  int id
 )
 {
-  class RanMars *pRNG;
+  es_RNG_t RNGstate = rand_state[id];
   double **x = atom->x;
   double **v = atom->v;
   double *rmass = atom->rmass;
@@ -223,6 +196,16 @@ void FixShardlow::ssa_update_dpd(
 
   const double dt     = update->dt;
 
+  int ct = count;
+  int ii = start_ii;
+
+while (ct-- > 0) {
+  const int i = list->ilist[ii];
+  const int *jlist = list->firstneigh[ii];
+  const int jlen = list->numneigh[ii];
+  ii++;
+  if (jlen <= 0) continue;
+
   const double xtmp = x[i][0];
   const double ytmp = x[i][1];
   const double ztmp = x[i][2];
@@ -234,7 +217,6 @@ void FixShardlow::ssa_update_dpd(
 
   int itype = type[i];
 
-  pRNG = pairDPD->random;
   cut2_i = pairDPD->cutsq[itype];
   cut_i  = pairDPD->cut[itype];
   sigma_i = pairDPD->sigma[itype];
@@ -243,6 +225,10 @@ void FixShardlow::ssa_update_dpd(
   const double mass_i = (rmass) ? rmass[i] : mass[itype];
   const double massinv_i = 1.0 / mass_i;
 
+#ifdef DEBUG_SSA_PAIR_CT
+  const int nlocal = atom->nlocal;
+#endif
+
   // Loop over Directional Neighbors only
   for (int jj = 0; jj < jlen; jj++) {
     int j = jlist[jj] & NEIGHMASK;
@@ -252,9 +238,23 @@ void FixShardlow::ssa_update_dpd(
     double dely = ytmp - x[j][1];
     double delz = ztmp - x[j][2];
     double rsq = delx*delx + dely*dely + delz*delz;
+#ifdef DEBUG_SSA_PAIR_CT
+    if ((i < nlocal) && (j < nlocal)) ++(counters[0][0]);
+    else ++(counters[0][1]);
+    ++(counters[0][2]);
+    int rsqi = rsq / 8;
+    if (rsqi < 0) rsqi = 0;
+    else if (rsqi > 31) rsqi = 31;
+    ++(hist[rsqi]);
+#endif
 
     // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
     if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) {
+#ifdef DEBUG_SSA_PAIR_CT
+      if ((i < nlocal) && (j < nlocal)) ++(counters[1][0]);
+      else ++(counters[1][1]);
+      ++(counters[1][2]);
+#endif
       double r = sqrt(rsq);
       double rinv = 1.0/r;
       double delx_rinv = delx*rinv;
@@ -267,7 +267,7 @@ void FixShardlow::ssa_update_dpd(
       double halfsigma_ij = 0.5*sigma_i[jtype];
       double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv;
 
-      double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian();
+      double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * es_normal(RNGstate);
 
       double mass_j = (rmass) ? rmass[j] : mass[jtype];
       double massinv_j = 1.0 / mass_j;
@@ -329,6 +329,9 @@ void FixShardlow::ssa_update_dpd(
   v[i][2] = vzi;
 }
 
+  rand_state[id] = RNGstate;
+}
+
 /* ----------------------------------------------------------------------
    Perform the stochastic integration and Shardlow update for constant energy
    Allow for both per-type and per-atom mass
@@ -336,12 +339,12 @@ void FixShardlow::ssa_update_dpd(
    NOTE: only implemented for orthogonal boxes, not triclinic
 ------------------------------------------------------------------------- */
 void FixShardlow::ssa_update_dpde(
-  int i,
-  int *jlist,
-  int jlen
+  int start_ii,
+  int count,
+  int id
 )
 {
-  class RanMars *pRNG;
+  es_RNG_t RNGstate = rand_state[id];
   double **x = atom->x;
   double **v = atom->v;
   double *rmass = atom->rmass;
@@ -359,6 +362,16 @@ void FixShardlow::ssa_update_dpde(
 
   const double dt     = update->dt;
 
+  int ct = count;
+  int ii = start_ii;
+
+while (ct-- > 0) {
+  const int i = list->ilist[ii];
+  const int *jlist = list->firstneigh[ii];
+  const int jlen = list->numneigh[ii];
+  ii++;
+  if (jlen <= 0) continue;
+
   const double xtmp = x[i][0];
   const double ytmp = x[i][1];
   const double ztmp = x[i][2];
@@ -372,7 +385,6 @@ void FixShardlow::ssa_update_dpde(
   double uCond_i = uCond[i];
   int itype = type[i];
 
-  pRNG = pairDPDE->random;
   cut2_i = pairDPDE->cutsq[itype];
   cut_i  = pairDPDE->cut[itype];
   sigma_i = pairDPDE->sigma[itype];
@@ -382,6 +394,10 @@ void FixShardlow::ssa_update_dpde(
   const double massinv_i = 1.0 / mass_i;
   const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v;
 
+#ifdef DEBUG_SSA_PAIR_CT
+  const int nlocal = atom->nlocal;
+#endif
+
   // Loop over Directional Neighbors only
   for (int jj = 0; jj < jlen; jj++) {
     int j = jlist[jj] & NEIGHMASK;
@@ -391,9 +407,23 @@ void FixShardlow::ssa_update_dpde(
     double dely = ytmp - x[j][1];
     double delz = ztmp - x[j][2];
     double rsq = delx*delx + dely*dely + delz*delz;
+#ifdef DEBUG_SSA_PAIR_CT
+    if ((i < nlocal) && (j < nlocal)) ++(counters[0][0]);
+    else ++(counters[0][1]);
+    ++(counters[0][2]);
+    int rsqi = rsq / 8;
+    if (rsqi < 0) rsqi = 0;
+    else if (rsqi > 31) rsqi = 31;
+    ++(hist[rsqi]);
+#endif
 
     // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
     if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) {
+#ifdef DEBUG_SSA_PAIR_CT
+      if ((i < nlocal) && (j < nlocal)) ++(counters[1][0]);
+      else ++(counters[1][1]);
+      ++(counters[1][2]);
+#endif
       double r = sqrt(rsq);
       double rinv = 1.0/r;
       double delx_rinv = delx*rinv;
@@ -410,7 +440,7 @@ void FixShardlow::ssa_update_dpde(
       double halfsigma_ij = 0.5*sigma_i[jtype];
       double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv;
 
-      double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian();
+      double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * es_normal(RNGstate);
 
       double mass_j = (rmass) ? rmass[j] : mass[jtype];
       double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v;
@@ -419,7 +449,7 @@ void FixShardlow::ssa_update_dpde(
       // Compute uCond
       double kappa_ij = kappa_i[jtype];
       double alpha_ij = sqrt(boltz2*kappa_ij);
-      double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian();
+      double del_uCond = alpha_ij*wr*dtsqrt * es_normal(RNGstate);
 
       del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt;
       uCond[j] -= del_uCond;
@@ -494,15 +524,16 @@ void FixShardlow::ssa_update_dpde(
   uCond[i] = uCond_i;
 }
 
+  rand_state[id] = RNGstate;
+}
+
 void FixShardlow::initial_integrate(int vflag)
 {
-  int i,ii,inum;
-  int *ilist;
+  int ii;
 
-  int nlocal = atom->nlocal;
-  int nghost = atom->nghost;
+  const int nlocal = atom->nlocal;
+  const int nghost = atom->nghost;
 
-  int airnum;
   const bool useDPDE = (pairDPDE != NULL);
 
   // NOTE: this logic is specific to orthogonal boxes, not triclinic
@@ -518,46 +549,97 @@ void FixShardlow::initial_integrate(int vflag)
     error->all(FLERR,"Fix shardlow does not yet support triclinic geometries");
 
   if(rcut >= bbx || rcut >= bby || rcut>= bbz )
-    error->all(FLERR,"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin\n");
+  {
+    char fmt[] = {"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin: rcut= %e bbx= %e bby= %e bbz= %e\n"};
+    char *msg = (char *) malloc(sizeof(fmt) + 4*15);
+    sprintf(msg, fmt, rcut, bbx, bby, bbz);
+    error->one(FLERR, msg);
+  }
+
+  NPairHalfBinNewtonSSA *np_ssa = dynamic_cast(list->np);
+  if (!np_ssa) error->one(FLERR, "NPair wasn't a NPairHalfBinNewtonSSA object");
+  int ssa_phaseCt = np_ssa->ssa_phaseCt;
+  int *ssa_phaseLen = np_ssa->ssa_phaseLen;
+  int **ssa_itemLoc = np_ssa->ssa_itemLoc;
+  int **ssa_itemLen = np_ssa->ssa_itemLen;
+  int ssa_gphaseCt = np_ssa->ssa_gphaseCt;
+  int *ssa_gphaseLen = np_ssa->ssa_gphaseLen;
+  int **ssa_gitemLoc = np_ssa->ssa_gitemLoc;
+  int **ssa_gitemLen = np_ssa->ssa_gitemLen;
+
+  int maxWorkItemCt = np_ssa->ssa_maxPhaseLen;
+  if (maxWorkItemCt > maxRNG) {
+    uint64_t my_seed = comm->me + (useDPDE ? pairDPDE->seed : pairDPD->seed);
+    es_RNG_t serial_rand_state;
+    es_init(serial_rand_state, my_seed);
+
+    memory->grow(rand_state, maxWorkItemCt, "FixShardlow:rand_state");
+    for (int i = 0; i < maxWorkItemCt; ++i) {
+      es_genNextParallelState(serial_rand_state, rand_state[i]);
+    }
+
+    maxRNG = maxWorkItemCt;
+  }
+
+#ifdef DEBUG_SSA_PAIR_CT
+  for (int i = 0; i < 2; ++i)
+    for (int j = 0; j < 3; ++j)
+      counters[i][j] = 0;
+  for (int i = 0; i < 32; ++i) hist[i] = 0;
+#endif
 
   // Allocate memory for v_t0 to hold the initial velocities for the ghosts
   v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0");
 
-  inum = list->inum;
-  ilist = list->ilist;
-
   dtsqrt = sqrt(update->dt);
 
-  //Loop over all 14 directions (8 stages)
-  for (airnum = 1; airnum <=8; airnum++){
+  // process neighbors in the local AIR
+  for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) {
+    int workItemCt = ssa_phaseLen[workPhase];
 
-    if (airnum > 1) {
-      // Communicate the updated velocities to all nodes
-      comm->forward_comm_fix(this);
+    for (int workItem = 0; workItem < workItemCt; ++workItem) {
+      int ct = ssa_itemLen[workPhase][workItem];
+      ii = ssa_itemLoc[workPhase][workItem];
+      if (useDPDE) ssa_update_dpde(ii, ct, workItem);
+      else ssa_update_dpd(ii, ct, workItem);
+    }
+  }
 
-      if(useDPDE){
-        // Zero out the ghosts' uCond & uMech to be used as delta accumulators
-        memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost);
-        memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost);
-      }
+  //Loop over all 13 outward directions (7 stages)
+  for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) {
+    int workItemCt = ssa_gphaseLen[workPhase];
+
+    // Communicate the updated velocities to all nodes
+    comm->forward_comm_fix(this);
+
+    if(useDPDE){
+      // Zero out the ghosts' uCond & uMech to be used as delta accumulators
+      memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost);
+      memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost);
     }
 
-    // Loop over neighbors of my atoms
-    for (ii = 0; ii < inum; ii++) {
-      i = ilist[ii];
-      int start = (airnum < 2) ? 0 : list->ndxAIR_ssa[i][airnum - 2];
-      int len = list->ndxAIR_ssa[i][airnum - 1] - start;
-      if (len > 0) {
-        if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len);
-        else ssa_update_dpd(i, &(list->firstneigh[i][start]), len);
-      }
+    for (int workItem = 0; workItem < workItemCt; ++workItem) {
+      int ct = ssa_gitemLen[workPhase][workItem];
+      ii = ssa_gitemLoc[workPhase][workItem];
+      if (useDPDE) ssa_update_dpde(ii, ct, workItem);
+      else ssa_update_dpd(ii, ct, workItem);
     }
 
     // Communicate the ghost deltas to the atom owners
-    if (airnum > 1) comm->reverse_comm_fix(this);
+    comm->reverse_comm_fix(this);
 
   }  //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back
 
+#ifdef DEBUG_SSA_PAIR_CT
+for (int i = 0; i < 32; ++i) fprintf(stdout, "%8d", hist[i]);
+fprintf(stdout, "\n%6d %6d,%6d %6d: "
+  ,counters[0][2]
+  ,counters[1][2]
+  ,counters[0][1]
+  ,counters[1][1]
+);
+#endif
+
   memory->sfree(v_t0);
   v_t0 = NULL;
 }
@@ -643,92 +725,13 @@ void FixShardlow::unpack_reverse_comm(int n, int *list, double *buf)
   }
 }
 
-/* ----------------------------------------------------------------------
-   convert atom coords into the ssa active interaction region number
-------------------------------------------------------------------------- */
-
-int FixShardlow::coord2ssaAIR(double *x)
-{
-  int ix, iy, iz;
-
-  ix = iy = iz = 0;
-  if (x[2] < domain->sublo[2]) iz = -1;
-  if (x[2] >= domain->subhi[2]) iz = 1;
-  if (x[1] < domain->sublo[1]) iy = -1;
-  if (x[1] >= domain->subhi[1]) iy = 1;
-  if (x[0] < domain->sublo[0]) ix = -1;
-  if (x[0] >= domain->subhi[0]) ix = 1;
-
-  if(iz < 0){
-    return -1;
-  } else if(iz == 0){
-    if( iy<0 ) return -1; // bottom left/middle/right
-    if( (iy==0) && (ix<0)  ) return -1; // left atoms
-    if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms
-    if( (iy==0) && (ix>0)  ) return 3; // Right atoms
-    if( (iy>0)  && (ix==0) ) return 2; // Top-middle atoms
-    if( (iy>0)  && (ix!=0) ) return 4; // Top-right and top-left atoms
-  } else { // iz > 0
-    if((ix==0) && (iy==0)) return 5; // Back atoms
-    if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms
-    if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms
-    if((ix!=0) && (iy!=0)) return 8; // Back corner atoms
-  }
-
-  return -2;
-}
-
 /* ---------------------------------------------------------------------- */
 
-void FixShardlow::grow_arrays(int nmax)
-{
-  memory->grow(atom->ssaAIR,nmax,"fix_shardlow:ssaAIR");
-}
-
-void FixShardlow::copy_arrays(int i, int j, int delflag)
-{
-  atom->ssaAIR[j] = atom->ssaAIR[i];
-}
-
-void FixShardlow::set_arrays(int i)
-{
-  atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */
-}
-
-int FixShardlow::pack_border(int n, int *list, double *buf)
-{
-  for (int i = 0; i < n; i++) {
-    int j = list[i];
-    if (atom->ssaAIR[j] == 0) atom->ssaAIR[j] = 1; // not purely local anymore
-  }
-  return 0;
-}
-
-int FixShardlow::unpack_border(int n, int first, double *buf)
-{
-  int i,last = first + n;
-  for (i = first; i < last; i++) {
-    atom->ssaAIR[i] = coord2ssaAIR(atom->x[i]);
-  }
-  return 0;
-}
-
-int FixShardlow::unpack_exchange(int i, double *buf)
-{
-  atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */
-  return 0;
-}
-
-void FixShardlow::unpack_restart(int i, int nth)
-{
-  atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */
-}
-
 double FixShardlow::memory_usage()
 {
   double bytes = 0.0;
-  bytes += memory->usage(atom->ssaAIR,atom->nmax);
   bytes += sizeof(double)*3*atom->nghost; // v_t0[]
+  bytes += sizeof(*rand_state)*maxRNG; // rand_state[]
   return bytes;
 }
 
diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h
index 2ffb96ae7c..21f7569a23 100644
--- a/src/USER-DPD/fix_shardlow.h
+++ b/src/USER-DPD/fix_shardlow.h
@@ -21,6 +21,8 @@ FixStyle(shardlow,FixShardlow)
 #define LMP_FIX_SHARDLOW_H
 
 #include "fix.h"
+#include "random_external_state.h"
+#include 
 
 namespace LAMMPS_NS {
 
@@ -35,21 +37,14 @@ class FixShardlow : public Fix {
   virtual void init_list(int, class NeighList *);
   virtual void setup(int);
   virtual void initial_integrate(int);
-  void setup_pre_exchange();
-  void pre_exchange();
-  void min_pre_exchange();
-
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  void set_arrays(int);
-
-  int pack_border(int, int *, double *);
-  int unpack_border(int, int, double *);
-  int unpack_exchange(int, double *);
-  void unpack_restart(int, int);
 
   double memory_usage();
 
+#ifdef DEBUG_SSA_PAIR_CT
+  int counters[2][3];
+  int hist[32];
+#endif
+
  protected:
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
@@ -59,13 +54,14 @@ class FixShardlow : public Fix {
   class PairDPDfdt *pairDPD;
   class PairDPDfdtEnergy *pairDPDE;
   double (*v_t0)[3];
+  int maxRNG;
 
  private:
+  random_external_state::es_RNG_t *rand_state;
   double dtsqrt; // = sqrt(update->dt);
 
-  int coord2ssaAIR(double *);  // map atom coord to an AIR number
-  void ssa_update_dpd(int, int *, int);  // Constant Temperature
-  void ssa_update_dpde(int, int *, int); // Constant Energy
+  void ssa_update_dpd(int, int, int);  // Constant Temperature
+  void ssa_update_dpde(int, int, int); // Constant Energy
 
 };
 
diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp
index f65a397e88..4c57a8e70f 100644
--- a/src/USER-DPD/nbin_ssa.cpp
+++ b/src/USER-DPD/nbin_ssa.cpp
@@ -20,6 +20,7 @@
 #include "atom.h"
 #include "update.h"
 #include "group.h"
+#include "domain.h"
 #include "memory.h"
 #include "error.h"
 
@@ -29,24 +30,19 @@ using namespace LAMMPS_NS;
 
 NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp)
 {
-  maxbin_ssa = 0;
-  bins_ssa = NULL;
-  maxhead_ssa = 0;
-  binhead_ssa = NULL;
-  gbinhead_ssa = NULL;
+  for (int i = 0; i < 8; i++) {
+    gairhead_ssa[i] = -1;
+  }
 }
 
 NBinSSA::~NBinSSA()
 {
-  memory->destroy(bins_ssa);
-  memory->destroy(binhead_ssa);
-  memory->destroy(gbinhead_ssa);
 }
 
 /* ----------------------------------------------------------------------
    bin owned and ghost atoms for the Shardlow Splitting Algorithm (SSA)
-   local atoms are in distinct bins (binhead_ssa) from the ghosts
-   ghost atoms are in distinct bins (gbinhead_ssa) from the locals
+   local atoms are in distinct bins (binhead[]) from the ghosts
+   ghost atoms are "binned" in gairhead_ssa[] instead
      ghosts which are not in an Active Interaction Region (AIR) are skipped
 ------------------------------------------------------------------------- */
 
@@ -58,13 +54,19 @@ void NBinSSA::bin_atoms()
   if (includegroup) nlocal = atom->nfirst;
   double **x = atom->x;
   int *mask = atom->mask;
-  int *ssaAIR = atom->ssaAIR;
+  int xbin,ybin,zbin;
 
   last_bin = update->ntimestep;
 
+  bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2];
+  bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2];
+
+  for (i = 0; i < 8; i++) {
+    gairhead_ssa[i] = -1;
+  }
+
   for (i = 0; i < mbins; i++) {
-    gbinhead_ssa[i] = -1;
-    binhead_ssa[i] = -1;
+    binhead[i] = -1;
   }
 
   // bin in reverse order so linked list will be in forward order
@@ -73,29 +75,34 @@ void NBinSSA::bin_atoms()
     int bitmask = group->bitmask[includegroup];
     int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above
     for (i = nall-1; i >= nowned; i--) {
-      if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR
+      ibin = coord2ssaAIR(x[i]);
+      if (ibin < 1) continue; // skip ghost atoms not in AIR
       if (mask[i] & bitmask) {
-        ibin = coord2bin(x[i]);
-        atom2bin[i] = ibin;
-        bins_ssa[i] = gbinhead_ssa[ibin];
-        gbinhead_ssa[ibin] = i;
+        bins[i] = gairhead_ssa[ibin];
+        gairhead_ssa[ibin] = i;
       }
     }
   } else {
     for (i = nall-1; i >= nlocal; i--) {
-      if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR
-      ibin = coord2bin(x[i]);
-      atom2bin[i] = ibin;
-      bins_ssa[i] = gbinhead_ssa[ibin];
-      gbinhead_ssa[ibin] = i;
+      ibin = coord2ssaAIR(x[i]);
+      if (ibin < 1) continue; // skip ghost atoms not in AIR
+      bins[i] = gairhead_ssa[ibin];
+      gairhead_ssa[ibin] = i;
     }
   }
   for (i = nlocal-1; i >= 0; i--) {
-    ibin = coord2bin(x[i]);
-    atom2bin[i] = ibin;
-    bins_ssa[i] = binhead_ssa[ibin];
-    binhead_ssa[ibin] = i;
+    ibin = coord2bin(x[i][0], x[i][1], x[i][2], xbin, ybin, zbin);
+    // Find the bounding box of the local atoms in the bins
+    if (xbin < lbinxlo) lbinxlo = xbin;
+    if (xbin >= lbinxhi) lbinxhi = xbin + 1;
+    if (ybin < lbinylo) lbinylo = ybin;
+    if (ybin >= lbinyhi) lbinyhi = ybin + 1;
+    if (zbin < lbinzlo) lbinzlo = zbin;
+    if (zbin >= lbinzhi) lbinzhi = zbin + 1;
+    bins[i] = binhead[ibin];
+    binhead[ibin] = i;
   }
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -104,19 +111,13 @@ void NBinSSA::bin_atoms_setup(int nall)
 {
   NBinStandard::bin_atoms_setup(nall); // Setup the parent class's data too
 
-  if (mbins > maxhead_ssa) {
-    maxhead_ssa = mbins;
-    memory->destroy(gbinhead_ssa);
-    memory->destroy(binhead_ssa);
-    memory->create(binhead_ssa,maxhead_ssa,"binhead_ssa");
-    memory->create(gbinhead_ssa,maxhead_ssa,"gbinhead_ssa");
-  }
-
-  if (nall > maxbin_ssa) {
-    maxbin_ssa = nall;
-    memory->destroy(bins_ssa);
-    memory->create(bins_ssa,maxbin_ssa,"bins_ssa");
-  }
+  // Clear the local bin extent bounding box.
+  lbinxlo = mbinx - 1; // Safe to = stencil->sx + 1
+  lbinylo = mbiny - 1; // Safe to = stencil->sy + 1
+  lbinzlo = mbinz - 1; // Safe to = stencil->sz + 1
+  lbinxhi = 0; // Safe to = mbinx - stencil->sx - 1
+  lbinyhi = 0; // Safe to = mbiny - stencil->sy - 1
+  lbinzhi = 0; // Safe to = mbinz - stencil->sz - 1
 }
 
 /* ---------------------------------------------------------------------- */
@@ -125,10 +126,39 @@ bigint NBinSSA::memory_usage()
 {
   bigint bytes = NBinStandard::memory_usage(); // Count the parent's usage too
 
-  if (maxbin_ssa) bytes += memory->usage(bins_ssa,maxbin_ssa);
-  if (maxhead_ssa) {
-    bytes += memory->usage(binhead_ssa,maxhead_ssa);
-    bytes += memory->usage(gbinhead_ssa,maxhead_ssa);
-  }
   return bytes;
 }
+
+/* ----------------------------------------------------------------------
+   convert atom coords into the ssa active interaction region number
+------------------------------------------------------------------------- */
+int NBinSSA::coord2ssaAIR(const double *x)
+{
+  int ix, iy, iz;
+
+  ix = iy = iz = 0;
+  if (x[2] < domain->sublo[2]) iz = -1;
+  if (x[2] >= domain->subhi[2]) iz = 1;
+  if (x[1] < domain->sublo[1]) iy = -1;
+  if (x[1] >= domain->subhi[1]) iy = 1;
+  if (x[0] < domain->sublo[0]) ix = -1;
+  if (x[0] >= domain->subhi[0]) ix = 1;
+
+  if(iz < 0){
+    return -1;
+  } else if(iz == 0){
+    if( iy<0 ) return -1; // bottom left/middle/right
+    if( (iy==0) && (ix<0)  ) return -1; // left atoms
+    if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms
+    if( (iy==0) && (ix>0)  ) return 2; // Right atoms
+    if( (iy>0)  && (ix==0) ) return 1; // Top-middle atoms
+    if( (iy>0)  && (ix!=0) ) return 3; // Top-right and top-left atoms
+  } else { // iz > 0
+    if((ix==0) && (iy==0)) return 4; // Back atoms
+    if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms
+    if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms
+    if((ix!=0) && (iy!=0)) return 7; // Back corner atoms
+  }
+
+  return -2;
+}
diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h
index f0699b3a7a..12a572b94c 100644
--- a/src/USER-DPD/nbin_ssa.h
+++ b/src/USER-DPD/nbin_ssa.h
@@ -23,17 +23,23 @@ NBinStyle(ssa,
 #define LMP_NBIN_SSA_H
 
 #include "nbin_standard.h"
+#include "math.h"
+#include "error.h"
 
 namespace LAMMPS_NS {
 
 class NBinSSA : public NBinStandard {
  public:
 
-  int *bins_ssa;             // index of next atom in each bin
-  int maxbin_ssa;            // size of bins_ssa array
-  int *binhead_ssa;          // index of 1st local atom in each bin
-  int *gbinhead_ssa;         // index of 1st ghost atom in each bin
-  int maxhead_ssa;           // size of binhead_ssa and gbinhead_ssa arrays
+  int gairhead_ssa[8];       // index of 1st ghost atom in each AIR
+
+  // Bounds of the local atoms in the binhead array
+  int lbinxlo;               // lowest local bin x-dim coordinate
+  int lbinylo;               // lowest local bin y-dim coordinate
+  int lbinzlo;               // lowest local bin z-dim coordinate
+  int lbinxhi;               // highest local bin x-dim coordinate
+  int lbinyhi;               // highest local bin y-dim coordinate
+  int lbinzhi;               // highest local bin z-dim coordinate
 
   NBinSSA(class LAMMPS *);
   ~NBinSSA();
@@ -42,6 +48,50 @@ class NBinSSA : public NBinStandard {
   void bin_atoms();
 
   bigint memory_usage();
+
+  inline
+  int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const
+  {
+    int ix,iy,iz;
+
+    if (!ISFINITE(x) || !ISFINITE(y) || !ISFINITE(z))
+      error->one(FLERR,"Non-numeric positions - simulation unstable");
+
+    if (x >= bboxhi_[0])
+      ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx;
+    else if (x >= bboxlo_[0]) {
+      ix = static_cast ((x-bboxlo_[0])*bininvx);
+      ix = MIN(ix,nbinx-1);
+    } else
+      ix = static_cast ((x-bboxlo_[0])*bininvx) - 1;
+
+    if (y >= bboxhi_[1])
+      iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny;
+    else if (y >= bboxlo_[1]) {
+      iy = static_cast ((y-bboxlo_[1])*bininvy);
+      iy = MIN(iy,nbiny-1);
+    } else
+      iy = static_cast ((y-bboxlo_[1])*bininvy) - 1;
+
+    if (z >= bboxhi_[2])
+      iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz;
+    else if (z >= bboxlo_[2]) {
+      iz = static_cast ((z-bboxlo_[2])*bininvz);
+      iz = MIN(iz,nbinz-1);
+    } else
+      iz = static_cast ((z-bboxlo_[2])*bininvz) - 1;
+
+    ixo = ix - mbinxlo;
+    iyo = iy - mbinylo;
+    izo = iz - mbinzlo;
+
+    return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
+  }
+
+ private:
+  int coord2ssaAIR(const double *);  // map atom coord to an AIR number
+  double bboxlo_[3],bboxhi_[3];
+
 };
 
 }
diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp
index e8e4b20a0a..ba90ebc465 100644
--- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp
+++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp
@@ -32,15 +32,37 @@
 
 using namespace LAMMPS_NS;
 
-// allocate space for static class variable
-// prototype for non-class function
+/* ---------------------------------------------------------------------- */
 
-static int *ssaAIRptr;
-static int cmp_ssaAIR(const void *, const void *);
+NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp)
+{
+  ssa_maxPhaseCt = 0;
+  ssa_maxPhaseLen = 0;
+  ssa_phaseCt = 0;
+  ssa_phaseLen = NULL;
+  ssa_itemLoc = NULL;
+  ssa_itemLen = NULL;
+  ssa_gphaseCt = 7;
+  memory->create(ssa_gphaseLen,ssa_gphaseCt,"NPairHalfBinNewtonSSA:ssa_gphaseLen");
+  memory->create(ssa_gitemLoc,ssa_gphaseCt,1,"NPairHalfBinNewtonSSA:ssa_gitemLoc");
+  memory->create(ssa_gitemLen,ssa_gphaseCt,1,"NPairHalfBinNewtonSSA:ssa_gitemLen");
+}
 
 /* ---------------------------------------------------------------------- */
 
-NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) {}
+NPairHalfBinNewtonSSA::~NPairHalfBinNewtonSSA()
+{
+  ssa_maxPhaseCt = 0;
+  ssa_maxPhaseLen = 0;
+  ssa_phaseCt = 0;
+  memory->destroy(ssa_phaseLen);
+  memory->destroy(ssa_itemLoc);
+  memory->destroy(ssa_itemLen);
+  ssa_gphaseCt = 0;
+  memory->destroy(ssa_gphaseLen);
+  memory->destroy(ssa_gitemLoc);
+  memory->destroy(ssa_gitemLen);
+}
 
 /* ----------------------------------------------------------------------
    binned neighbor list construction with full Newton's 3rd law
@@ -63,9 +85,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
   tagint *molecule = atom->molecule;
   tagint **special = atom->special;
   int **nspecial = atom->nspecial;
-  int nlocal = atom->nlocal;
-  if (includegroup) nlocal = atom->nfirst;
-  int *ssaAIR = atom->ssaAIR;
 
   int *molindex = atom->molindex;
   int *molatom = atom->molatom;
@@ -81,179 +100,220 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
 
   NStencilSSA *ns_ssa = dynamic_cast(ns);
   if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object");
-  int nstencil_half = ns_ssa->nstencil_half;
+  int *nstencil_ssa = &(ns_ssa->nstencil_ssa[0]);
   int nstencil_full = ns_ssa->nstencil;
 
   NBinSSA *nb_ssa = dynamic_cast(nb);
   if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object");
-  int *bins_ssa = nb_ssa->bins_ssa;
-  int *binhead_ssa = nb_ssa->binhead_ssa;
-  int *gbinhead_ssa = nb_ssa->gbinhead_ssa;
+  int *bins = nb_ssa->bins;
+  int *binhead = nb_ssa->binhead;
+  int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]);
 
   int inum = 0;
+  int gnum = 0;
+  int xbin,ybin,zbin,xbin2,ybin2,zbin2;
+  int **stencilxyz = ns_ssa->stencilxyz;
+  int lbinxlo = nb_ssa->lbinxlo;
+  int lbinxhi = nb_ssa->lbinxhi;
+  int lbinylo = nb_ssa->lbinylo;
+  int lbinyhi = nb_ssa->lbinyhi;
+  int lbinzlo = nb_ssa->lbinzlo;
+  int lbinzhi = nb_ssa->lbinzhi;
+
+  int sx1 = ns_ssa->sx + 1;
+  int sy1 = ns_ssa->sy + 1;
+  int sz1 = ns_ssa->sz + 1;
+
+  ssa_phaseCt = sz1*sy1*sx1;
+
+  xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1;
+  ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1;
+  zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1;
+
+  int phaseLenEstimate = xbin*ybin*zbin;
+
+  if (ssa_phaseCt > ssa_maxPhaseCt) {
+    ssa_maxPhaseCt = ssa_phaseCt;
+    ssa_maxPhaseLen = 0;
+    memory->destroy(ssa_phaseLen);
+    memory->destroy(ssa_itemLoc);
+    memory->destroy(ssa_itemLen);
+    memory->create(ssa_phaseLen,ssa_maxPhaseCt,"NPairHalfBinNewtonSSA:ssa_phaseLen");
+  }
+
+  if (phaseLenEstimate > ssa_maxPhaseLen) {
+    ssa_maxPhaseLen = phaseLenEstimate;
+    memory->destroy(ssa_itemLoc);
+    memory->destroy(ssa_itemLen);
+    memory->create(ssa_itemLoc,ssa_maxPhaseCt,ssa_maxPhaseLen,"NPairHalfBinNewtonSSA:ssa_itemLoc");
+    memory->create(ssa_itemLen,ssa_maxPhaseCt,ssa_maxPhaseLen,"NPairHalfBinNewtonSSA:ssa_itemLen");
+  }
 
   ipage->reset();
 
-  // loop over owned atoms, storing half of the neighbors
+  int workPhase = 0;
+  // loop over bins with local atoms, storing half of the neighbors
+  for (int zoff = ns_ssa->sz; zoff >= 0; --zoff) {
+  for (int yoff = ns_ssa->sy; yoff >= 0; --yoff) {
+  for (int xoff = ns_ssa->sx; xoff >= 0; --xoff) {
+    int workItem = 0;
+  for (zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) {
+  for (ybin = lbinylo + yoff - ns_ssa->sy; ybin < lbinyhi; ybin += sy1) {
+  for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sx1) {
+    if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small");
+    ssa_itemLoc[workPhase][workItem] = inum; // record where workItem starts in ilist
 
-  for (i = 0; i < nlocal; i++) {
-    int AIRct[8] = { 0 };
-    n = 0;
-    neighptr = ipage->vget();
+    for (int subphase = 0; subphase < 4; subphase++) {
+      int s_ybin = ybin + ((subphase & 0x2) ? ns_ssa->sy : 0);
+      int s_xbin = xbin + ((subphase & 0x1) ? ns_ssa->sx : 0);
+      int ibin;
 
-    itype = type[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    if (moltemplate) {
-      imol = molindex[i];
-      iatom = molatom[i];
-      tagprev = tag[i] - iatom - 1;
-    }
+      if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue;
+      if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue;
+      ibin = zbin*nb_ssa->mbiny*nb_ssa->mbinx
+           + s_ybin*nb_ssa->mbinx
+           + s_xbin;
 
-    // loop over rest of local atoms in i's bin
-    // just store them, since j is beyond i in linked list
-
-    for (j = bins_ssa[i]; j >= 0; j = bins_ssa[j]) {
-
-      jtype = type[j];
-      if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq <= cutneighsq[itype][jtype]) {
-        if (molecular) {
-          if (!moltemplate)
-            which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >= 0)
-            which = find_special(onemols[imol]->special[iatom],
-                                 onemols[imol]->nspecial[iatom],
-                                 tag[j]-tagprev);
-          else which = 0;
-          if (which == 0) neighptr[n++] = j;
-          else if (domain->minimum_image_check(delx,dely,delz))
-            neighptr[n++] = j;
-          else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
-        } else neighptr[n++] = j;
-      }
-    }
-
-    ibin = atom2bin[i];
-
-    // loop over all local atoms in other bins in "half" stencil
-
-    for (k = 0; k < nstencil_half; k++) {
-      for (j = binhead_ssa[ibin+stencil[k]]; j >= 0;
-           j = bins_ssa[j]) {
-
-        jtype = type[j];
-        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
-
-        delx = xtmp - x[j][0];
-        dely = ytmp - x[j][1];
-        delz = ztmp - x[j][2];
-        rsq = delx*delx + dely*dely + delz*delz;
-
-        if (rsq <= cutneighsq[itype][jtype]) {
-          if (molecular) {
-            if (!moltemplate)
-              which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >= 0)
-              which = find_special(onemols[imol]->special[iatom],
-                                   onemols[imol]->nspecial[iatom],
-                                   tag[j]-tagprev);
-            else which = 0;
-            if (which == 0) neighptr[n++] = j;
-            else if (domain->minimum_image_check(delx,dely,delz))
-              neighptr[n++] = j;
-            else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
-          } else neighptr[n++] = j;
+      for (i = binhead[ibin]; i >= 0; i = bins[i]) {
+        n = 0;
+        neighptr = ipage->vget();
+        itype = type[i];
+        xtmp = x[i][0];
+        ytmp = x[i][1];
+        ztmp = x[i][2];
+        if (moltemplate) {
+          imol = molindex[i];
+          iatom = molatom[i];
+          tagprev = tag[i] - iatom - 1;
         }
+
+        // loop over all local atoms in the current stencil "subphase"
+        for (k = nstencil_ssa[subphase]; k < nstencil_ssa[subphase+1]; k++) {
+          const int jbin = ibin+stencil[k];
+          if (jbin != ibin) j = binhead[jbin];
+          else j = bins[i]; // same bin as i, so start just past i in the bin
+          for (; j >= 0; j = bins[j]) {
+            jtype = type[j];
+            if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+            delx = xtmp - x[j][0];
+            dely = ytmp - x[j][1];
+            delz = ztmp - x[j][2];
+            rsq = delx*delx + dely*dely + delz*delz;
+            if (rsq <= cutneighsq[itype][jtype]) {
+              if (molecular) {
+                if (!moltemplate)
+                  which = find_special(special[i],nspecial[i],tag[j]);
+                else if (imol >= 0)
+                  which = find_special(onemols[imol]->special[iatom],
+                                       onemols[imol]->nspecial[iatom],
+                                       tag[j]-tagprev);
+                else which = 0;
+                if (which == 0) neighptr[n++] = j;
+                else if (domain->minimum_image_check(delx,dely,delz))
+                  neighptr[n++] = j;
+                else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
+              } else neighptr[n++] = j;
+            }
+          }
+        }
+
+        if (n > 0) {
+          firstneigh[inum] = neighptr;
+          numneigh[inum] = n;
+          ilist[inum++] = i;
+        }
+        ipage->vgot(n);
+        if (ipage->status())
+          error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
       }
     }
-    AIRct[0] = n;
+    // record where workItem ends in ilist
+    ssa_itemLen[workPhase][workItem] = inum - ssa_itemLoc[workPhase][workItem];
+    if (ssa_itemLen[workPhase][workItem] > 0) workItem++;
+  }
+  }
+  }
 
-    // loop over AIR ghost atoms in all bins in "full" stencil
-    // Note: the non-AIR ghost atoms have already been filtered out
-    // That is a significant time savings because of the "full" stencil
-    // Note2: only non-pure locals can have ghosts as neighbors
+    // record where workPhase ends
+    ssa_phaseLen[workPhase++] = workItem;
+  }
+  }
+  }
 
-    if (ssaAIR[i] == 1) for (k = 0; k < nstencil_full; k++) {
-      for (j = gbinhead_ssa[ibin+stencil[k]]; j >= 0;
-           j = bins_ssa[j]) {
+  if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong");
 
-        jtype = type[j];
-        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+  list->inum = inum;
 
-        delx = xtmp - x[j][0];
-        dely = ytmp - x[j][1];
-        delz = ztmp - x[j][2];
-        rsq = delx*delx + dely*dely + delz*delz;
+  // loop over AIR ghost atoms, storing their local neighbors
+  // since these are ghosts, must check if stencil bin is out of bounds
+  for (workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) {
+    int locAIRct = 0;
+    ssa_gitemLoc[workPhase][0] = inum + gnum; // record where workItem starts in ilist
+    for (i = gairhead_ssa[workPhase+1]; i >= 0; i = bins[i]) {
+      n = 0;
+      neighptr = ipage->vget();
 
-        if (rsq <= cutneighsq[itype][jtype]) {
-          if (molecular) {
-            if (!moltemplate)
-              which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >= 0)
-              which = find_special(onemols[imol]->special[iatom],
-                                   onemols[imol]->nspecial[iatom],
-                                   tag[j]-tagprev);
-            else which = 0;
-            if (which == 0) {
-              neighptr[n++] = j;
-              ++(AIRct[ssaAIR[j] - 1]);
-            } else if (domain->minimum_image_check(delx,dely,delz)) {
-              neighptr[n++] = j;
-              ++(AIRct[ssaAIR[j] - 1]);
-            } else if (which > 0) {
-              neighptr[n++] = j ^ (which << SBBITS);
-              ++(AIRct[ssaAIR[j] - 1]);
-            }
-          } else {
-            neighptr[n++] = j;
-            ++(AIRct[ssaAIR[j] - 1]);
+      itype = type[i];
+      xtmp = x[i][0];
+      ytmp = x[i][1];
+      ztmp = x[i][2];
+
+      ibin = coord2bin(x[i],xbin,ybin,zbin);
+
+      // loop over AIR ghost atoms in all bins in "full" stencil
+      // Note: the non-AIR ghost atoms have already been filtered out
+      for (k = 0; k < nstencil_full; k++) {
+        xbin2 = xbin + stencilxyz[k][0];
+        ybin2 = ybin + stencilxyz[k][1];
+        zbin2 = zbin + stencilxyz[k][2];
+        // Skip it if this bin is outside the extent of local bins
+        if (xbin2 < lbinxlo || xbin2 >= lbinxhi ||
+            ybin2 < lbinylo || ybin2 >= lbinyhi ||
+            zbin2 < lbinzlo || zbin2 >= lbinzhi) continue;
+        for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
+
+          jtype = type[j];
+          if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+          delx = xtmp - x[j][0];
+          dely = ytmp - x[j][1];
+          delz = ztmp - x[j][2];
+          rsq = delx*delx + dely*dely + delz*delz;
+
+          if (rsq <= cutneighsq[itype][jtype]) {
+            if (molecular) {
+              if (!moltemplate)
+                which = find_special(special[j],nspecial[j],tag[i]);
+              else {
+                int jmol = molindex[j];
+                if (jmol >= 0) {
+                  int jatom = molatom[j];
+                  which = find_special(onemols[jmol]->special[jatom],
+                                     onemols[jmol]->nspecial[jatom],
+                                     tag[i] - (tag[j] - jatom - 1));
+                } else which = 0;
+              }
+              if (which == 0) neighptr[n++] = j;
+              else if (domain->minimum_image_check(delx,dely,delz))
+                neighptr[n++] = j;
+              else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
+            } else neighptr[n++] = j;
           }
         }
       }
+
+      if (n > 0) {
+        firstneigh[inum + gnum] = neighptr;
+        numneigh[inum + gnum] = n;
+        ilist[inum + (gnum++)] = i;
+        ++locAIRct;
+      }
+      ipage->vgot(n);
+      if (ipage->status())
+        error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one");
     }
-
-    ilist[inum++] = i;
-    firstneigh[i] = neighptr;
-    numneigh[i] = n;
-    ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    // sort the ghosts in the neighbor list by their ssaAIR number
-
-    ssaAIRptr = atom->ssaAIR;
-    qsort(&(neighptr[AIRct[0]]), n - AIRct[0], sizeof(int), cmp_ssaAIR);
-
-    // do a prefix sum on the counts to turn them into indexes
-
-    list->ndxAIR_ssa[i][0] = AIRct[0];
-    for (int ndx = 1; ndx < 8; ++ndx) {
-      list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1];
-    }
+    ssa_gitemLen[workPhase][0] = locAIRct;
+    ssa_gphaseLen[workPhase] = 1;
   }
-
-  list->inum = inum;
+  list->gnum = gnum;
 }
-
-/* ----------------------------------------------------------------------
-   comparison function invoked by qsort()
-   accesses static class member ssaAIRptr, set before call to qsort()
-------------------------------------------------------------------------- */
-
-static int cmp_ssaAIR(const void *iptr, const void *jptr)
-{
-  int i = NEIGHMASK & *((int *) iptr);
-  int j = NEIGHMASK & *((int *) jptr);
-  if (ssaAIRptr[i] < ssaAIRptr[j]) return -1;
-  if (ssaAIRptr[i] > ssaAIRptr[j]) return 1;
-  return 0;
-}
-
diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h
index 13347b33b0..584d87e3ad 100644
--- a/src/USER-DPD/npair_half_bin_newton_ssa.h
+++ b/src/USER-DPD/npair_half_bin_newton_ssa.h
@@ -15,7 +15,7 @@
 
 NPairStyle(half/bin/newton/ssa,
            NPairHalfBinNewtonSSA,
-           NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA)
+           NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST)
 
 #else
 
@@ -28,9 +28,23 @@ namespace LAMMPS_NS {
 
 class NPairHalfBinNewtonSSA : public NPair {
  public:
+  // SSA Work plan data structures
+  int ssa_phaseCt;
+  int *ssa_phaseLen;
+  int **ssa_itemLoc;
+  int **ssa_itemLen;
+  int ssa_gphaseCt;
+  int *ssa_gphaseLen;
+  int **ssa_gitemLoc;
+  int **ssa_gitemLen;
+
+  int ssa_maxPhaseLen;
+
   NPairHalfBinNewtonSSA(class LAMMPS *);
-  ~NPairHalfBinNewtonSSA() {}
+  ~NPairHalfBinNewtonSSA();
   void build(class NeighList *);
+ private:
+  int ssa_maxPhaseCt;
 };
 
 }
diff --git a/src/USER-DPD/npair_halffull_newton_ssa.cpp b/src/USER-DPD/npair_halffull_newton_ssa.cpp
deleted file mode 100644
index 2c9de3e50f..0000000000
--- a/src/USER-DPD/npair_halffull_newton_ssa.cpp
+++ /dev/null
@@ -1,132 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors:
-   James Larentzos and Timothy I. Mattox (Engility Corporation)
-------------------------------------------------------------------------- */
-
-#include "npair_halffull_newton_ssa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "my_page.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-// allocate space for static class variable
-// prototype for non-class function
-
-static int *ssaAIRptr;
-static int cmp_ssaAIR(const void *, const void *);
-
-/* ---------------------------------------------------------------------- */
-
-NPairHalffullNewtonSSA::NPairHalffullNewtonSSA(LAMMPS *lmp) : NPair(lmp) {}
-
-/* ----------------------------------------------------------------------
-   build half list from full list for use by Shardlow Spliting Algorithm
-   pair stored once if i,j are both owned and i < j
-   if j is ghost, only store if j coords are "above and to the right" of i
-   works if full list is a skip list
-------------------------------------------------------------------------- */
-
-void NPairHalffullNewtonSSA::build(NeighList *list)
-{
-  int i,j,ii,jj,n,jnum,joriginal;
-  int *neighptr,*jlist;
-
-  int nlocal = atom->nlocal;
-  int *ssaAIR = atom->ssaAIR;
-
-  int *ilist = list->ilist;
-  int *numneigh = list->numneigh;
-  int **firstneigh = list->firstneigh;
-  MyPage *ipage = list->ipage;
-
-  int *ilist_full = list->listfull->ilist;
-  int *numneigh_full = list->listfull->numneigh;
-  int **firstneigh_full = list->listfull->firstneigh;
-  int inum_full = list->listfull->inum;
-
-  int inum = 0;
-  ipage->reset();
-
-  // loop over parent full list
-
-  for (ii = 0; ii < inum_full; ii++) {
-    int AIRct[8] = { 0 };
-    n = 0;
-    neighptr = ipage->vget();
-
-    i = ilist_full[ii];
-
-    // loop over full neighbor list
-
-    jlist = firstneigh_full[i];
-    jnum = numneigh_full[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      joriginal = jlist[jj];
-      j = joriginal & NEIGHMASK;
-      if (j < nlocal) {
-        if (i > j) continue;
-        ++(AIRct[0]);
-      } else {
-        if (ssaAIR[j] < 2) continue; // skip ghost atoms not in AIR
-        ++(AIRct[ssaAIR[j] - 1]);
-      }
-      neighptr[n++] = joriginal;
-    }
-
-    ilist[inum++] = i;
-    firstneigh[i] = neighptr;
-    numneigh[i] = n;
-    ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    // sort the locals+ghosts in the neighbor list by their ssaAIR number
-
-    ssaAIRptr = atom->ssaAIR;
-    qsort(&(neighptr[0]), n, sizeof(int), cmp_ssaAIR);
-
-    // do a prefix sum on the counts to turn them into indexes
-
-    list->ndxAIR_ssa[i][0] = AIRct[0];
-    for (int ndx = 1; ndx < 8; ++ndx) {
-      list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1];
-    }
-  }
-
-  list->inum = inum;
-}
-
-/* ----------------------------------------------------------------------
-   comparison function invoked by qsort()
-   accesses static class member ssaAIRptr, set before call to qsort()
-------------------------------------------------------------------------- */
-
-static int cmp_ssaAIR(const void *iptr, const void *jptr)
-{
-  int i = NEIGHMASK & *((int *) iptr);
-  int j = NEIGHMASK & *((int *) jptr);
-  if (ssaAIRptr[i] < ssaAIRptr[j]) return -1;
-  if (ssaAIRptr[i] > ssaAIRptr[j]) return 1;
-  return 0;
-}
-
diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
index df379a109a..451381c104 100644
--- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
+++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp
@@ -42,23 +42,72 @@ NStencilHalfBin2dNewtonSSA::NStencilHalfBin2dNewtonSSA(LAMMPS *lmp) :
 void NStencilHalfBin2dNewtonSSA::create()
 {
   int i,j,pos = 0;
+  nstencil_ssa[0] = 0; // redundant info, but saves a conditional
 
+  // Include the centroid at the start.
+  // It will be handled as part of Subphase 0.
+  stencilxyz[pos][0] = 0;
+  stencilxyz[pos][1] = 0;
+  stencilxyz[pos][2] = 0;
+  stencil[pos++] = 0;
+
+  // Subphase 0: upper right front bins (red)
   for (j = 0; j <= sy; j++)
-    for (i = -sx; i <= sx; i++)
-      if (j > 0 || (j == 0 && i > 0))
-        if (bin_distance(i,j,0) < cutneighmaxsq)
+    for (i = 0; i <= sx; i++)
+      if (j > 0 || i > 0) // skip the centroid
+        if (bin_distance(i,j,0) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = 0;
           stencil[pos++] = j*mbinx + i;
+        }
 
-  nstencil_half = pos; // record where normal half stencil ends
-
-  // include additional bins for AIR ghosts only
-
-  for (j = -sy; j <= 0; j++)
-    for (i = -sx; i <= sx; i++) {
-      if (j == 0 && i > 0) continue;
-      if (bin_distance(i,j,0) < cutneighmaxsq)
+  nstencil_ssa[1] = pos;
+  // Subphase 1: upper left front bins (light blue)
+  for (j = 1; j <= sy; j++)
+    for (i = -sx; i < 0; i++)
+      if (bin_distance(i,j,0) < cutneighmaxsq) {
+        stencilxyz[pos][0] = i;
+        stencilxyz[pos][1] = j;
+        stencilxyz[pos][2] = 0;
         stencil[pos++] = j*mbinx + i;
-    }
+      }
+
+  nstencil_ssa[2] = pos;
+  // Subphase 2: lower right front bins (yellow)
+
+  nstencil_ssa[3] = pos;
+  // Subphase 3: lower left front bins (blue)
+
+  nstencil_ssa[4] = pos; // record end of half stencil
+  // Now include additional bins for AIR ghosts, and impure-to-pure locals
+  // Subphase 4: upper right back bins (pink)
+
+  // nstencil_ssa[5] = pos;
+  // Subphase 5: upper left back bins (light green)
+
+  // nstencil_ssa[6] = pos;
+  // Subphase 6: lower right back bins (white)
+  for (j = -sy; j < 0; j++)
+    for (i = 0; i <= sx; i++)
+      if (bin_distance(i,j,0) < cutneighmaxsq) {
+        stencilxyz[pos][0] = i;
+        stencilxyz[pos][1] = j;
+        stencilxyz[pos][2] = 0;
+        stencil[pos++] = j*mbinx + i;
+      }
+
+  // nstencil_ssa[7] = pos;
+  // Subphase 7: lower left back bins (purple)
+  for (j = -sy; j <= 0; j++)
+    for (i = -sx; i < 0; i++)
+      if (bin_distance(i,j,0) < cutneighmaxsq) {
+        stencilxyz[pos][0] = i;
+        stencilxyz[pos][1] = j;
+        stencilxyz[pos][2] = 0;
+        stencil[pos++] = j*mbinx + i;
+      }
+  // nstencil_ssa[8] = pos;
 
   nstencil = pos; // record where full stencil ends
 }
diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h
index 30901bb3e2..1d5cc3f6b2 100644
--- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h
+++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h
@@ -15,7 +15,7 @@
 
 NStencilStyle(half/bin/2d/newton/ssa,
               NStencilHalfBin2dNewtonSSA,
-              NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO)
+              NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST)
 
 #else
 
diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
index 76c9931ab2..cdd3b8856f 100644
--- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
+++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp
@@ -42,33 +42,112 @@ NStencilHalfBin3dNewtonSSA::NStencilHalfBin3dNewtonSSA(LAMMPS *lmp) :
 void NStencilHalfBin3dNewtonSSA::create()
 {
   int i,j,k,pos = 0;
+  nstencil_ssa[0] = 0; // redundant info, but saves a conditional
 
+  // Include the centroid at the start.
+  // It will be handled as part of Subphase 0.
+  stencilxyz[pos][0] = 0;
+  stencilxyz[pos][1] = 0;
+  stencilxyz[pos][2] = 0;
+  stencil[pos++] = 0;
+
+  // Subphase 0: upper right front bins (red)
   for (k = 0; k <= sz; k++)
-    for (j = -sy; j <= sy; j++)
-      for (i = -sx; i <= sx; i++)
-        if (k > 0 || j > 0 || (j == 0 && i > 0))
-          if (bin_distance(i,j,k) < cutneighmaxsq)
+    for (j = 0; j <= sy; j++)
+      for (i = 0; i <= sx; i++)
+        if (k > 0 || j > 0 || i > 0) // skip the centroid
+          if (bin_distance(i,j,k) < cutneighmaxsq) {
+            stencilxyz[pos][0] = i;
+            stencilxyz[pos][1] = j;
+            stencilxyz[pos][2] = k;
             stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+          }
 
-  nstencil_half = pos; // record where normal half stencil ends
-
-  // include additional bins for AIR ghosts only
-
-  for (k = -sz; k < 0; k++)
-    for (j = -sy; j <= sy; j++)
-      for (i = -sx; i <= sx; i++)
-        if (bin_distance(i,j,k) < cutneighmaxsq)
+  nstencil_ssa[1] = pos;
+  // Subphase 1: upper left front bins (light blue)
+  for (k = 0; k <= sz; k++)
+    for (j = 1; j <= sy; j++)
+      for (i = -sx; i < 0; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
           stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
 
-  // For k==0, make sure to skip already included bins
+  nstencil_ssa[2] = pos;
+  // Subphase 2: lower right front bins (yellow)
+  for (k = 1; k <= sz; k++)
+    for (j = -sy; j < 0; j++)
+      for (i = 0; i <= sx; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
+          stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
 
-  k = 0;
-  for (j = -sy; j <= 0; j++)
-    for (i = -sx; i <= sx; i++) {
-      if (j == 0 && i > 0) continue;
-      if (bin_distance(i,j,k) < cutneighmaxsq)
-        stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
-    }
+  nstencil_ssa[3] = pos;
+  // Subphase 3: lower left front bins (blue)
+  for (k = 1; k <= sz; k++)
+    for (j = -sy; j <= 0; j++)
+      for (i = -sx; i < 0; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
+          stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
+
+  nstencil_ssa[4] = pos; // record end of half stencil
+  // Now include additional bins for AIR ghosts, and impure-to-pure locals
+  // Subphase 4: upper right back bins (pink)
+  for (k = -sz; k < 0; k++)
+    for (j = 0; j <= sy; j++)
+      for (i = 0; i <= sx; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
+          stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
+
+  // nstencil_ssa[5] = pos;
+  // Subphase 5: upper left back bins (light green)
+  for (k = -sz; k < 0; k++)
+    for (j = 1; j <= sy; j++)
+      for (i = -sx; i < 0; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
+          stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
+
+  // nstencil_ssa[6] = pos;
+  // Subphase 6: lower right back bins (white)
+  for (k = -sz; k <= 0; k++)
+    for (j = -sy; j < 0; j++)
+      for (i = 0; i <= sx; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
+          stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
+
+  // nstencil_ssa[7] = pos;
+  // Subphase 7: lower left back bins (purple)
+  for (k = -sz; k <= 0; k++)
+    for (j = -sy; j <= 0; j++)
+      for (i = -sx; i < 0; i++)
+        if (bin_distance(i,j,k) < cutneighmaxsq) {
+          stencilxyz[pos][0] = i;
+          stencilxyz[pos][1] = j;
+          stencilxyz[pos][2] = k;
+          stencil[pos++] = k*mbiny*mbinx + j*mbinx + i;
+        }
+  //nstencil_ssa[8] = pos;
 
   nstencil = pos; // record where full stencil ends
 }
diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h
index 7765b256d3..450a696e46 100644
--- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h
+++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h
@@ -15,7 +15,7 @@
 
 NStencilStyle(half/bin/3d/newton/ssa,
               NStencilHalfBin3dNewtonSSA,
-              NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO)
+              NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST)
 
 #else
 
diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h
index 9fcd19ee26..f6f91fefde 100644
--- a/src/USER-DPD/nstencil_ssa.h
+++ b/src/USER-DPD/nstencil_ssa.h
@@ -20,11 +20,12 @@ namespace LAMMPS_NS {
 
 class NStencilSSA : public NStencil {
  public:
-  NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { }
+  NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { xyzflag = 1; }
   ~NStencilSSA() {}
   virtual void create() = 0;
 
-  int nstencil_half;   // where the half stencil ends
+  // first stencil index for each subphase, with last index at end
+  int nstencil_ssa[5];
 };
 
 }
diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp
index 26f5806cf1..95908c556d 100644
--- a/src/USER-DPD/pair_dpd_fdt.cpp
+++ b/src/USER-DPD/pair_dpd_fdt.cpp
@@ -316,18 +316,17 @@ void PairDPDfdt::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,"Pair dpd/fdt requires ghost atoms store velocity");
 
-  // if newton off, forces between atoms ij will be double computed
-  // using different random numbers
-
-  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
-      "Pair dpd/fdt requires newton pair on");
-
   splitFDT_flag = false;
   int irequest = neighbor->request(this,instance_me);
   for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shardlow") == 0){
+    if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){
       splitFDT_flag = true;
     }
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers if splitFDT_flag is false
+  if (!splitFDT_flag && (force->newton_pair == 0) && (comm->me == 0)) error->warning(FLERR,
+      "Pair dpd/fdt requires newton pair on if not also using fix shardlow");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h
index 5c20f2fc8f..84b09b0fa2 100644
--- a/src/USER-DPD/pair_dpd_fdt.h
+++ b/src/USER-DPD/pair_dpd_fdt.h
@@ -44,11 +44,11 @@ class PairDPDfdt : public Pair {
   double **sigma;
   double temperature;
 
+  int seed;
   class RanMars *random;
 
  protected:
   double cut_global;
-  int seed;
   bool splitFDT_flag;
   bool a0_is_zero;
 
diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp
index c3fc7fb3f5..32ac456b0f 100644
--- a/src/USER-DPD/pair_dpd_fdt_energy.cpp
+++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp
@@ -55,6 +55,8 @@ PairDPDfdtEnergy::PairDPDfdtEnergy(LAMMPS *lmp) : Pair(lmp)
 
 PairDPDfdtEnergy::~PairDPDfdtEnergy()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -403,19 +405,18 @@ void PairDPDfdtEnergy::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity");
 
-  // if newton off, forces between atoms ij will be double computed
-  // using different random numbers
-
-  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
-      "Pair dpd/fdt/energy requires newton pair on");
-
   splitFDT_flag = false;
   int irequest = neighbor->request(this,instance_me);
   for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shardlow") == 0){
+    if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){
       splitFDT_flag = true;
     }
 
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers if splitFDT_flag is false
+  if (!splitFDT_flag && (force->newton_pair == 0) && (comm->me == 0)) error->warning(FLERR,
+      "Pair dpd/fdt/energy requires newton pair on if not also using fix shardlow");
+
   bool eos_flag = false;
   for (int i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true;
diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h
index 84ab28aca4..dce39f83f0 100644
--- a/src/USER-DPD/pair_dpd_fdt_energy.h
+++ b/src/USER-DPD/pair_dpd_fdt_energy.h
@@ -31,8 +31,8 @@ class PairDPDfdtEnergy : public Pair {
   virtual void compute(int, int);
   virtual void settings(int, char **);
   virtual void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   virtual void write_restart_settings(FILE *);
@@ -46,15 +46,15 @@ class PairDPDfdtEnergy : public Pair {
   double **sigma,**kappa;
   double *duCond,*duMech;
 
+  int seed;
   class RanMars *random;
 
  protected:
   double cut_global;
-  int seed;
   bool splitFDT_flag;
   bool a0_is_zero;
 
-  void allocate();
+  virtual void allocate();
 
 };
 
diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp
index 61b62efc53..8b6fc9beed 100644
--- a/src/USER-DPD/pair_exp6_rx.cpp
+++ b/src/USER-DPD/pair_exp6_rx.cpp
@@ -84,11 +84,15 @@ PairExp6rx::PairExp6rx(LAMMPS *lmp) : Pair(lmp)
 
 PairExp6rx::~PairExp6rx()
 {
-  for (int i=0; i < nparams; ++i) {
-    delete[] params[i].name;
-    delete[] params[i].potential;
+  if (copymode) return;
+
+  if (params != NULL) {
+    for (int i=0; i < nparams; ++i) {
+      delete[] params[i].name;
+      delete[] params[i].potential;
+    }
+    memory->destroy(params);
   }
-  memory->destroy(params);
   memory->destroy(mol2param);
 
   if (allocated) {
diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h
index 33bd6e6623..45c046cc07 100644
--- a/src/USER-DPD/pair_exp6_rx.h
+++ b/src/USER-DPD/pair_exp6_rx.h
@@ -30,13 +30,21 @@ class PairExp6rx : public Pair {
   virtual ~PairExp6rx();
   virtual void compute(int, int);
   void settings(int, char **);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
 
+  struct Param {
+    double epsilon,rm,alpha;
+    int ispecies;
+    char *name, *potential;      // names of unique molecules and interaction type
+    char *tablename;             // name of interaction table
+   int potentialType;              // enumerated interaction potential type.
+  };
+
  protected:
   enum{LINEAR};
   enum{NONE,EXPONENT,POLYNOMIAL};
@@ -45,21 +53,14 @@ class PairExp6rx : public Pair {
   double **epsilon,**rm,**alpha;
   double **rminv,**buck1,**buck2,**offset;
 
-  void allocate();
+  virtual void allocate();
   int *mol2param;               // mapping from molecule to parameters
   int nparams;                  // # of stored parameter sets
   int maxparam;                 // max # of parameter sets
-  struct Param {
-    double epsilon,rm,alpha;
-    int ispecies;
-    char *name, *potential;      // names of unique molecules and interaction type
-    char *tablename;             // name of interaction table
-   int potentialType;              // enumerated interaction potential type.
-  };
   Param *params;                // parameter set for an I-J-K interaction
 
   int nspecies;
-  void read_file(char *);
+  virtual void read_file(char *);
   void read_file2(char *);
   void setup();
 
diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp
index 43d4114741..4628edbc12 100644
--- a/src/USER-DPD/pair_multi_lucy_rx.cpp
+++ b/src/USER-DPD/pair_multi_lucy_rx.cpp
@@ -85,6 +85,8 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp),
 
 PairMultiLucyRX::~PairMultiLucyRX()
 {
+  if (copymode) return;
+
   for (int m = 0; m < ntables; m++) free_table(&tables[m]);
   memory->sfree(tables);
 
diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h
index 092f40f1d1..2bfa5d20e3 100644
--- a/src/USER-DPD/pair_multi_lucy_rx.h
+++ b/src/USER-DPD/pair_multi_lucy_rx.h
@@ -30,17 +30,17 @@ class PairMultiLucyRX : public Pair {
   virtual ~PairMultiLucyRX();
 
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
+  virtual int pack_forward_comm(int, int *, double *, int, int *);
+  virtual void unpack_forward_comm(int, int, double *);
+  virtual int pack_reverse_comm(int, int, double *);
+  virtual void unpack_reverse_comm(int, int *, double *);
   void computeLocalDensity();
   double rho_0;
 
@@ -64,7 +64,7 @@ class PairMultiLucyRX : public Pair {
 
   int **tabindex;
 
-  void allocate();
+  virtual void allocate();
   void read_table(Table *, char *, char *);
   void param_extract(Table *, char *);
   void bcast_table(Table *);
diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp
index 2529d33f91..89d09e7322 100644
--- a/src/USER-DPD/pair_table_rx.cpp
+++ b/src/USER-DPD/pair_table_rx.cpp
@@ -33,8 +33,6 @@ using namespace LAMMPS_NS;
 
 enum{NONE,RLINEAR,RSQ,BMP};
 
-#define MAXLINE 1024
-
 #ifdef DBL_EPSILON
   #define MY_EPSILON (10.0*DBL_EPSILON)
 #else
@@ -46,25 +44,19 @@ enum{NONE,RLINEAR,RSQ,BMP};
 
 /* ---------------------------------------------------------------------- */
 
-PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp)
+PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp)
 {
-  ntables = 0;
-  tables = NULL;
   fractionalWeighting = true;
+  site1 = NULL;
+  site2 = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
 
 PairTableRX::~PairTableRX()
 {
-  for (int m = 0; m < ntables; m++) free_table(&tables[m]);
-  memory->sfree(tables);
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-    memory->destroy(tabindex);
-  }
+  delete [] site1;
+  delete [] site2;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -252,24 +244,6 @@ void PairTableRX::compute(int eflag, int vflag)
   memory->destroy(mixWtSite2);
 }
 
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairTableRX::allocate()
-{
-  allocated = 1;
-  const int nt = atom->ntypes + 1;
-
-  memory->create(setflag,nt,nt,"pair:setflag");
-  memory->create(cutsq,nt,nt,"pair:cutsq");
-  memory->create(tabindex,nt,nt,"pair:tabindex");
-
-  memset(&setflag[0][0],0,nt*nt*sizeof(int));
-  memset(&cutsq[0][0],0,nt*nt*sizeof(double));
-  memset(&tabindex[0][0],0,nt*nt*sizeof(int));
-}
-
 /* ----------------------------------------------------------------------
    global settings
 ------------------------------------------------------------------------- */
@@ -299,8 +273,8 @@ void PairTableRX::settings(int narg, char **arg)
     else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1;
     else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1;
     else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1;
-    else if (strcmp(arg[iarg],"fractional") == 0)   fractionalWeighting = true;
-    else if (strcmp(arg[iarg],"molecular") == 0)   fractionalWeighting = false;
+    else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true;
+    else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false;
     else error->all(FLERR,"Illegal pair_style command");
     iarg++;
   }
@@ -462,602 +436,6 @@ void PairTableRX::coeff(int narg, char **arg)
 
 }
 
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairTableRX::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-
-  tabindex[j][i] = tabindex[i][j];
-
-  return tables[tabindex[i][j]].cut;
-}
-
-/* ----------------------------------------------------------------------
-   read a table section from a tabulated potential file
-   only called by proc 0
-   this function sets these values in Table:
-     ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits
-------------------------------------------------------------------------- */
-
-void PairTableRX::read_table(Table *tb, char *file, char *keyword)
-{
-  char line[MAXLINE];
-
-  // open file
-
-  FILE *fp = force->open_potential(file);
-  if (fp == NULL) {
-    char str[128];
-    sprintf(str,"Cannot open file %s",file);
-    error->one(FLERR,str);
-  }
-
-  // loop until section found with matching keyword
-
-  while (1) {
-    if (fgets(line,MAXLINE,fp) == NULL)
-      error->one(FLERR,"Did not find keyword in table file");
-    if (strspn(line," \t\n\r") == strlen(line)) continue;  // blank line
-    if (line[0] == '#') continue;                          // comment
-    char *word = strtok(line," \t\n\r");
-    if (strcmp(word,keyword) == 0) break;           // matching keyword
-    fgets(line,MAXLINE,fp);                         // no match, skip section
-    param_extract(tb,line);
-    fgets(line,MAXLINE,fp);
-    for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp);
-  }
-
-  // read args on 2nd line of section
-  // allocate table arrays for file values
-
-  fgets(line,MAXLINE,fp);
-  param_extract(tb,line);
-  memory->create(tb->rfile,tb->ninput,"pair:rfile");
-  memory->create(tb->efile,tb->ninput,"pair:efile");
-  memory->create(tb->ffile,tb->ninput,"pair:ffile");
-
-  // setup bitmap parameters for table to read in
-
-  tb->ntablebits = 0;
-  int masklo,maskhi,nmask,nshiftbits;
-  if (tb->rflag == BMP) {
-    while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++;
-    if (1 << tb->ntablebits != tb->ninput)
-      error->one(FLERR,"Bitmapped table is incorrect length in table file");
-    init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits);
-  }
-
-  // read r,e,f table values from file
-  // if rflag set, compute r
-  // if rflag not set, use r from file
-
-  int itmp;
-  double rtmp;
-  union_int_float_t rsq_lookup;
-
-  fgets(line,MAXLINE,fp);
-  for (int i = 0; i < tb->ninput; i++) {
-    fgets(line,MAXLINE,fp);
-    sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]);
-
-    if (tb->rflag == RLINEAR)
-      rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1);
-    else if (tb->rflag == RSQ) {
-      rtmp = tb->rlo*tb->rlo +
-        (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1);
-      rtmp = sqrt(rtmp);
-    } else if (tb->rflag == BMP) {
-      rsq_lookup.i = i << nshiftbits;
-      rsq_lookup.i |= masklo;
-      if (rsq_lookup.f < tb->rlo*tb->rlo) {
-        rsq_lookup.i = i << nshiftbits;
-        rsq_lookup.i |= maskhi;
-      }
-      rtmp = sqrtf(rsq_lookup.f);
-    }
-
-    tb->rfile[i] = rtmp;
-  }
-
-  // close file
-
-  fclose(fp);
-}
-
-/* ----------------------------------------------------------------------
-   broadcast read-in table info from proc 0 to other procs
-   this function communicates these values in Table:
-     ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi
-------------------------------------------------------------------------- */
-
-void PairTableRX::bcast_table(Table *tb)
-{
-  MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
-
-  int me;
-  MPI_Comm_rank(world,&me);
-  if (me > 0) {
-    memory->create(tb->rfile,tb->ninput,"pair:rfile");
-    memory->create(tb->efile,tb->ninput,"pair:efile");
-    memory->create(tb->ffile,tb->ninput,"pair:ffile");
-  }
-
-  MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world);
-  MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world);
-  MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&tb->rflag,1,MPI_INT,0,world);
-  if (tb->rflag) {
-    MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world);
-  }
-  MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world);
-  if (tb->fpflag) {
-    MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world);
-    MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   build spline representation of e,f over entire range of read-in table
-   this function sets these values in Table: e2file,f2file
-------------------------------------------------------------------------- */
-
-void PairTableRX::spline_table(Table *tb)
-{
-  memory->create(tb->e2file,tb->ninput,"pair:e2file");
-  memory->create(tb->f2file,tb->ninput,"pair:f2file");
-
-  double ep0 = - tb->ffile[0];
-  double epn = - tb->ffile[tb->ninput-1];
-  spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file);
-
-  if (tb->fpflag == 0) {
-    tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]);
-    tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) /
-      (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]);
-  }
-
-  double fp0 = tb->fplo;
-  double fpn = tb->fphi;
-  spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file);
-}
-
-/* ----------------------------------------------------------------------
-   extract attributes from parameter line in table section
-   format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi
-   N is required, other params are optional
-------------------------------------------------------------------------- */
-
-void PairTableRX::param_extract(Table *tb, char *line)
-{
-  tb->ninput = 0;
-  tb->rflag = NONE;
-  tb->fpflag = 0;
-
-  char *word = strtok(line," \t\n\r\f");
-  while (word) {
-    if (strcmp(word,"N") == 0) {
-      word = strtok(NULL," \t\n\r\f");
-      tb->ninput = atoi(word);
-    } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 ||
-               strcmp(word,"BITMAP") == 0) {
-      if (strcmp(word,"R") == 0) tb->rflag = RLINEAR;
-      else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ;
-      else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP;
-      word = strtok(NULL," \t\n\r\f");
-      tb->rlo = atof(word);
-      word = strtok(NULL," \t\n\r\f");
-      tb->rhi = atof(word);
-    } else if (strcmp(word,"FP") == 0) {
-      tb->fpflag = 1;
-      word = strtok(NULL," \t\n\r\f");
-      tb->fplo = atof(word);
-      word = strtok(NULL," \t\n\r\f");
-      tb->fphi = atof(word);
-    } else {
-      printf("WORD: %s\n",word);
-      error->one(FLERR,"Invalid keyword in pair table parameters");
-    }
-    word = strtok(NULL," \t\n\r\f");
-  }
-
-  if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N");
-}
-
-/* ----------------------------------------------------------------------
-   compute r,e,f vectors from splined values
-------------------------------------------------------------------------- */
-
-void PairTableRX::compute_table(Table *tb)
-{
-  int tlm1 = tablength-1;
-
-  // inner = inner table bound
-  // cut = outer table bound
-  // delta = table spacing in rsq for N-1 bins
-
-  double inner;
-  if (tb->rflag) inner = tb->rlo;
-  else inner = tb->rfile[0];
-  tb->innersq = double(inner)*double(inner);
-  tb->delta = double(tb->cut*tb->cut - double(tb->innersq)) / double(tlm1);
-  tb->invdelta = 1.0/double(tb->delta);
-
-  // direct lookup tables
-  // N-1 evenly spaced bins in rsq from inner to cut
-  // e,f = value at midpt of bin
-  // e,f are N-1 in length since store 1 value at bin midpt
-  // f is converted to f/r when stored in f[i]
-  // e,f are never a match to read-in values, always computed via spline interp
-
-  if (tabstyle == LOOKUP) {
-    memory->create(tb->e,tlm1,"pair:e");
-    memory->create(tb->f,tlm1,"pair:f");
-
-    double r,rsq;
-    for (int i = 0; i < tlm1; i++) {
-      rsq = tb->innersq + (i+0.5)*tb->delta;
-      r = sqrt(rsq);
-      tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
-      tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r;
-    }
-  }
-
-  // linear tables
-  // N-1 evenly spaced bins in rsq from inner to cut
-  // rsq,e,f = value at lower edge of bin
-  // de,df values = delta from lower edge to upper edge of bin
-  // rsq,e,f are N in length so de,df arrays can compute difference
-  // f is converted to f/r when stored in f[i]
-  // e,f can match read-in values, else compute via spline interp
-
-  if (tabstyle == LINEAR) {
-    memory->create(tb->rsq,tablength,"pair:rsq");
-    memory->create(tb->e,tablength,"pair:e");
-    memory->create(tb->f,tablength,"pair:f");
-    memory->create(tb->de,tlm1,"pair:de");
-    memory->create(tb->df,tlm1,"pair:df");
-
-    double r,rsq;
-    for (int i = 0; i < tablength; i++) {
-      rsq = tb->innersq + i*tb->delta;
-      r = sqrt(rsq);
-      tb->rsq[i] = rsq;
-      if (tb->match) {
-        tb->e[i] = tb->efile[i];
-        tb->f[i] = tb->ffile[i]/r;
-      } else {
-        tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
-        tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r;
-      }
-    }
-
-    for (int i = 0; i < tlm1; i++) {
-      tb->de[i] = tb->e[i+1] - tb->e[i];
-      tb->df[i] = tb->f[i+1] - tb->f[i];
-    }
-  }
-
-  // cubic spline tables
-  // N-1 evenly spaced bins in rsq from inner to cut
-  // rsq,e,f = value at lower edge of bin
-  // e2,f2 = spline coefficient for each bin
-  // rsq,e,f,e2,f2 are N in length so have N-1 spline bins
-  // f is converted to f/r after e is splined
-  // e,f can match read-in values, else compute via spline interp
-
-  if (tabstyle == SPLINE) {
-    memory->create(tb->rsq,tablength,"pair:rsq");
-    memory->create(tb->e,tablength,"pair:e");
-    memory->create(tb->f,tablength,"pair:f");
-    memory->create(tb->e2,tablength,"pair:e2");
-    memory->create(tb->f2,tablength,"pair:f2");
-
-    tb->deltasq6 = tb->delta*tb->delta / 6.0;
-
-    double r,rsq;
-    for (int i = 0; i < tablength; i++) {
-      rsq = tb->innersq + i*tb->delta;
-      r = sqrt(rsq);
-      tb->rsq[i] = rsq;
-      if (tb->match) {
-        tb->e[i] = tb->efile[i];
-        tb->f[i] = tb->ffile[i]/r;
-      } else {
-        tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
-        tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r);
-      }
-    }
-
-    // ep0,epn = dh/dg at inner and at cut
-    // h(r) = e(r) and g(r) = r^2
-    // dh/dg = (de/dr) / 2r = -f/2r
-
-    double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq));
-    double epn = - tb->f[tlm1] / (2.0 * tb->cut);
-    spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2);
-
-    // fp0,fpn = dh/dg at inner and at cut
-    // h(r) = f(r)/r and g(r) = r^2
-    // dh/dg = (1/r df/dr - f/r^2) / 2r
-    // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1))
-
-    double fp0,fpn;
-    double secant_factor = 0.1;
-    if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) /
-      (2.0 * sqrt(tb->innersq));
-    else {
-      double rsq1 = tb->innersq;
-      double rsq2 = rsq1 + secant_factor*tb->delta;
-      fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) /
-             sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta);
-    }
-
-    if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn =
-      (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut);
-    else {
-      double rsq2 = tb->cut * tb->cut;
-      double rsq1 = rsq2 - secant_factor*tb->delta;
-      fpn = (tb->f[tlm1] / sqrt(rsq2) -
-             splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) /
-             sqrt(rsq1)) / (secant_factor*tb->delta);
-    }
-
-    for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]);
-    spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2);
-  }
-
-  // bitmapped linear tables
-  // 2^N bins from inner to cut, spaced in bitmapped manner
-  // f is converted to f/r when stored in f[i]
-  // e,f can match read-in values, else compute via spline interp
-
-  if (tabstyle == BITMAP) {
-    double r;
-    union_int_float_t rsq_lookup;
-    int masklo,maskhi;
-
-    // linear lookup tables of length ntable = 2^n
-    // stored value = value at lower edge of bin
-
-    init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits);
-    int ntable = 1 << tablength;
-    int ntablem1 = ntable - 1;
-
-    memory->create(tb->rsq,ntable,"pair:rsq");
-    memory->create(tb->e,ntable,"pair:e");
-    memory->create(tb->f,ntable,"pair:f");
-    memory->create(tb->de,ntable,"pair:de");
-    memory->create(tb->df,ntable,"pair:df");
-    memory->create(tb->drsq,ntable,"pair:drsq");
-
-    union_int_float_t minrsq_lookup;
-    minrsq_lookup.i = 0 << tb->nshiftbits;
-    minrsq_lookup.i |= maskhi;
-
-    for (int i = 0; i < ntable; i++) {
-      rsq_lookup.i = i << tb->nshiftbits;
-      rsq_lookup.i |= masklo;
-      if (rsq_lookup.f < tb->innersq) {
-        rsq_lookup.i = i << tb->nshiftbits;
-        rsq_lookup.i |= maskhi;
-      }
-      r = sqrtf(rsq_lookup.f);
-      tb->rsq[i] = rsq_lookup.f;
-      if (tb->match) {
-        tb->e[i] = tb->efile[i];
-        tb->f[i] = tb->ffile[i]/r;
-      } else {
-        tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
-        tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r;
-      }
-      minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f);
-    }
-
-    tb->innersq = minrsq_lookup.f;
-
-    for (int i = 0; i < ntablem1; i++) {
-      tb->de[i] = tb->e[i+1] - tb->e[i];
-      tb->df[i] = tb->f[i+1] - tb->f[i];
-      tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]);
-    }
-
-    // get the delta values for the last table entries
-    // tables are connected periodically between 0 and ntablem1
-
-    tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1];
-    tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1];
-    tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]);
-
-    // get the correct delta values at itablemax
-    // smallest r is in bin itablemin
-    // largest r is in bin itablemax, which is itablemin-1,
-    //   or ntablem1 if itablemin=0
-
-    // deltas at itablemax only needed if corresponding rsq < cut*cut
-    // if so, compute deltas between rsq and cut*cut
-    //   if tb->match, data at cut*cut is unavailable, so we'll take
-    //   deltas at itablemax-1 as a good approximation
-
-    double e_tmp,f_tmp;
-    int itablemin = minrsq_lookup.i & tb->nmask;
-    itablemin >>= tb->nshiftbits;
-    int itablemax = itablemin - 1;
-    if (itablemin == 0) itablemax = ntablem1;
-    int itablemaxm1 = itablemax - 1;
-    if (itablemax == 0) itablemaxm1 = ntablem1;
-    rsq_lookup.i = itablemax << tb->nshiftbits;
-    rsq_lookup.i |= maskhi;
-    if (rsq_lookup.f < tb->cut*tb->cut) {
-      if (tb->match) {
-        tb->de[itablemax] = tb->de[itablemaxm1];
-        tb->df[itablemax] = tb->df[itablemaxm1];
-        tb->drsq[itablemax] = tb->drsq[itablemaxm1];
-      } else {
-            rsq_lookup.f = tb->cut*tb->cut;
-        r = sqrtf(rsq_lookup.f);
-        e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
-        f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r;
-        tb->de[itablemax] = e_tmp - tb->e[itablemax];
-        tb->df[itablemax] = f_tmp - tb->f[itablemax];
-        tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set all ptrs in a table to NULL, so can be freed safely
-------------------------------------------------------------------------- */
-
-void PairTableRX::null_table(Table *tb)
-{
-  tb->rfile = tb->efile = tb->ffile = NULL;
-  tb->e2file = tb->f2file = NULL;
-  tb->rsq = tb->drsq = tb->e = tb->de = NULL;
-  tb->f = tb->df = tb->e2 = tb->f2 = NULL;
-}
-
-/* ----------------------------------------------------------------------
-   free all arrays in a table
-------------------------------------------------------------------------- */
-
-void PairTableRX::free_table(Table *tb)
-{
-  memory->destroy(tb->rfile);
-  memory->destroy(tb->efile);
-  memory->destroy(tb->ffile);
-  memory->destroy(tb->e2file);
-  memory->destroy(tb->f2file);
-
-  memory->destroy(tb->rsq);
-  memory->destroy(tb->drsq);
-  memory->destroy(tb->e);
-  memory->destroy(tb->de);
-  memory->destroy(tb->f);
-  memory->destroy(tb->df);
-  memory->destroy(tb->e2);
-  memory->destroy(tb->f2);
-}
-
-/* ----------------------------------------------------------------------
-   spline and splint routines modified from Numerical Recipes
-------------------------------------------------------------------------- */
-
-void PairTableRX::spline(double *x, double *y, int n,
-                       double yp1, double ypn, double *y2)
-{
-  int i,k;
-  double p,qn,sig,un;
-  double *u = new double[n];
-
-  if (yp1 > 0.99e30) y2[0] = u[0] = 0.0;
-  else {
-    y2[0] = -0.5;
-    u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1);
-  }
-  for (i = 1; i < n-1; i++) {
-    sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]);
-    p = sig*y2[i-1] + 2.0;
-    y2[i] = (sig-1.0) / p;
-    u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]);
-    u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p;
-  }
-  if (ypn > 0.99e30) qn = un = 0.0;
-  else {
-    qn = 0.5;
-    un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2]));
-  }
-  y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0);
-  for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k];
-
-  delete [] u;
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairTableRX::splint(double *xa, double *ya, double *y2a, int n, double x)
-{
-  int klo,khi,k;
-  double h,b,a,y;
-
-  klo = 0;
-  khi = n-1;
-  while (khi-klo > 1) {
-    k = (khi+klo) >> 1;
-    if (xa[k] > x) khi = k;
-    else klo = k;
-  }
-  h = xa[khi]-xa[klo];
-  a = (xa[khi]-x) / h;
-  b = (x-xa[klo]) / h;
-  y = a*ya[klo] + b*ya[khi] +
-    ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0;
-  return y;
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairTableRX::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairTableRX::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairTableRX::write_restart_settings(FILE *fp)
-{
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
-  fwrite(&ewaldflag,sizeof(int),1,fp);
-  fwrite(&pppmflag,sizeof(int),1,fp);
-  fwrite(&msmflag,sizeof(int),1,fp);
-  fwrite(&dispersionflag,sizeof(int),1,fp);
-  fwrite(&tip4pflag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairTableRX::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&tabstyle,sizeof(int),1,fp);
-    fread(&tablength,sizeof(int),1,fp);
-    fread(&ewaldflag,sizeof(int),1,fp);
-    fread(&pppmflag,sizeof(int),1,fp);
-    fread(&msmflag,sizeof(int),1,fp);
-    fread(&dispersionflag,sizeof(int),1,fp);
-    fread(&tip4pflag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
-  MPI_Bcast(&tablength,1,MPI_INT,0,world);
-  MPI_Bcast(&ewaldflag,1,MPI_INT,0,world);
-  MPI_Bcast(&pppmflag,1,MPI_INT,0,world);
-  MPI_Bcast(&msmflag,1,MPI_INT,0,world);
-  MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
-  MPI_Bcast(&tip4pflag,1,MPI_INT,0,world);
-}
-
 /* ---------------------------------------------------------------------- */
 
 double PairTableRX::single(int i, int j, int itype, int jtype, double rsq,
@@ -1129,26 +507,6 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq,
   return factor_lj*phi;
 }
 
-/* ----------------------------------------------------------------------
-   return the Coulomb cutoff for tabled potentials
-   called by KSpace solvers which require that all pairwise cutoffs be the same
-   loop over all tables not just those indexed by tabindex[i][j] since
-     no way to know which tables are active since pair::init() not yet called
-------------------------------------------------------------------------- */
-
-void *PairTableRX::extract(const char *str, int &dim)
-{
-  if (strcmp(str,"cut_coul") != 0) return NULL;
-  if (ntables == 0) error->all(FLERR,"All pair coeffs are not set");
-
-  double cut_coul = tables[0].cut;
-  for (int m = 1; m < ntables; m++)
-    if (tables[m].cut != cut_coul)
-      error->all(FLERR,"Pair table cutoffs must all be equal to use with KSpace");
-  dim = 0;
-  return &tables[0].cut;
-}
-
 /* ---------------------------------------------------------------------- */
 
 void PairTableRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2)
diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h
index 34b9fd75ce..da7889e99a 100644
--- a/src/USER-DPD/pair_table_rx.h
+++ b/src/USER-DPD/pair_table_rx.h
@@ -20,11 +20,11 @@ PairStyle(table/rx,PairTableRX)
 #ifndef LMP_PAIR_TABLE_RX_H
 #define LMP_PAIR_TABLE_RX_H
 
-#include "pair.h"
+#include "pair_table.h"
 
 namespace LAMMPS_NS {
 
-class PairTableRX : public Pair {
+class PairTableRX : public PairTable {
  public:
   PairTableRX(class LAMMPS *);
   virtual ~PairTableRX();
@@ -32,42 +32,9 @@ class PairTableRX : public Pair {
   virtual void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
-  double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
-  void *extract(const char *, int &);
+  virtual double single(int, int, int, int, double, double, double, double &);
 
  protected:
-  enum{LOOKUP,LINEAR,SPLINE,BITMAP};
-
-  int tabstyle,tablength;
-  struct Table {
-    int ninput,rflag,fpflag,match,ntablebits;
-    int nshiftbits,nmask;
-    double rlo,rhi,fplo,fphi,cut;
-    double *rfile,*efile,*ffile;
-    double *e2file,*f2file;
-    double innersq,delta,invdelta,deltasq6;
-    double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
-  };
-  int ntables;
-  Table *tables;
-
-  int **tabindex;
-
-  void allocate();
-  void read_table(Table *, char *, char *);
-  void param_extract(Table *, char *);
-  void bcast_table(Table *);
-  void spline_table(Table *);
-  void compute_table(Table *);
-  void null_table(Table *);
-  void free_table(Table *);
-  void spline(double *, double *, int, double, double, double *);
-  double splint(double *, double *, double *, int, double);
 
   int nspecies;
   char *site1, *site2;
diff --git a/src/USER-DPD/random_external_state.h b/src/USER-DPD/random_external_state.h
new file mode 100644
index 0000000000..d97d5a17ce
--- /dev/null
+++ b/src/USER-DPD/random_external_state.h
@@ -0,0 +1,179 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+/*
+   This random_external_state.h file was derrived from the Kokkos
+   file algorithms/src/Kokkos_Random.hpp and adapted to work
+   without Kokkos installed, as well as being converted to a form
+   that has no internal state.  All RNG state information is kept
+   outside this "class", and is passed in by reference by the caller.
+ */
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef LMP_RANDOM_EXTERNALSTATE_H
+#define LMP_RANDOM_EXTERNALSTATE_H
+
+#include 
+#include "accelerator_kokkos.h"
+
+#ifdef LMP_KOKKOS
+#define RND_INLINE KOKKOS_INLINE_FUNCTION
+#else
+#define RND_INLINE inline
+#endif
+
+
+/// \file random_external_state.h
+/// \brief Pseudorandom number generators
+///
+/// These generators are based on Vigna, Sebastiano (2014). "An
+/// experimental exploration of Marsaglia's xorshift generators,
+/// scrambled."  See: http://arxiv.org/abs/1402.6246
+
+// A replacement for the Kokkos Random_XorShift64 class that uses
+// an external state variable, instead of a class member variable.
+namespace random_external_state {
+  typedef uint64_t es_RNG_t;
+
+  enum {MAX_URAND = 0xffffffffU};
+  enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
+
+  RND_INLINE
+  uint32_t es_urand(es_RNG_t &state_) {
+    state_ ^= state_ >> 12;
+    state_ ^= state_ << 25;
+    state_ ^= state_ >> 27;
+
+    es_RNG_t tmp = state_ * 2685821657736338717ULL;
+    tmp = tmp>>16;
+    return static_cast(tmp&MAX_URAND);
+  }
+
+  RND_INLINE
+  uint64_t es_urand64(es_RNG_t &state_) {
+    state_ ^= state_ >> 12;
+    state_ ^= state_ << 25;
+    state_ ^= state_ >> 27;
+    return (state_ * 2685821657736338717ULL) - 1;
+  }
+
+  RND_INLINE
+  int es_rand(es_RNG_t &state_) {
+    return static_cast(es_urand(state_)/2);
+  }
+
+  RND_INLINE
+  double es_drand(es_RNG_t &state_) {
+    return 1.0 * es_urand64(state_)/MAX_URAND64;
+  }
+
+  //Marsaglia polar method for drawing a standard normal distributed random number
+  RND_INLINE
+  double es_normal(es_RNG_t &state_) {
+    double S, U;
+    do {
+      U = 2.0*es_drand(state_) - 1.0;
+      const double V = 2.0*es_drand(state_) - 1.0;
+      S = U*U+V*V;
+    } while ((S >= 1.0) || (S == 0.0));
+    return U*sqrt(-2.0*log(S)/S);
+  }
+
+  RND_INLINE
+  double es_normalPair(es_RNG_t &state_, double &second) {
+    double S, U, V;
+    do {
+      U = 2.0*es_drand(state_) - 1.0;
+      V = 2.0*es_drand(state_) - 1.0;
+      S = U*U+V*V;
+    } while ((S >= 1.0) || (S == 0.0));
+    const double fac = sqrt(-2.0*log(S)/S);
+    second = V*fac;
+    return U*fac;
+  }
+
+  // Use es_init() to init a serial RNG, that is then
+  // used to generate the initial state of your k parallel
+  // RNGs with k calls to genNextParallelState()
+  RND_INLINE
+  void es_init(es_RNG_t &serial_state, uint64_t seed) {
+    if(seed==0) seed = uint64_t(1318319);
+    serial_state = seed;
+    for(int i = 0; i < 17; i++) es_rand(serial_state);
+  }
+
+  // Call genNextParallelState() once for each RNG to generate
+  // the initial state for that RNG.
+  RND_INLINE
+  void es_genNextParallelState(es_RNG_t &serial_state, es_RNG_t &new_state) {
+    int n1 = es_rand(serial_state);
+    int n2 = es_rand(serial_state);
+    int n3 = es_rand(serial_state);
+    int n4 = es_rand(serial_state);
+    new_state = ((((static_cast(n1)) & 0xffff)<<00) |
+                 (((static_cast(n2)) & 0xffff)<<16) |
+                 (((static_cast(n3)) & 0xffff)<<32) |
+                 (((static_cast(n4)) & 0xffff)<<48));
+  }
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid seed for Marsaglia random # generator
+
+The initial seed for this random number generator must be a positive
+integer less than or equal to 900 million.
+
+*/
diff --git a/src/USER-DRUDE/README b/src/USER-DRUDE/README
index e2d91a671e..0b4913ca5d 100644
--- a/src/USER-DRUDE/README
+++ b/src/USER-DRUDE/README
@@ -16,6 +16,6 @@ There are example scripts for using this package in examples/USER/drude.
 
 The person who created this package is Alain Dequidt at the
 Chemistry Institute of Clermont-Ferrand, Clermont University, France 
-(alain.dequidt at univ-bpclermont.fr). Contact him directly if you
-have questions. Co-authors: Julien Devémy, Agilio Padua.
+(alain.dequidt at uca.fr). Contact him directly if you have questions.
+Co-authors: Julien Devémy, Agilio Padua.
  
diff --git a/src/USER-DRUDE/fix_drude.cpp b/src/USER-DRUDE/fix_drude.cpp
index 894757baa0..a38f9f1e66 100644
--- a/src/USER-DRUDE/fix_drude.cpp
+++ b/src/USER-DRUDE/fix_drude.cpp
@@ -355,7 +355,7 @@ void FixDrude::rebuild_special(){
   }
   if (atom->maxspecial < nspecmax) {
     char str[1024];
-    sprintf(str, "Not enough space in special: special_bonds extra should be at least %d", nspecmax - nspecmax_old);
+    sprintf(str, "Not enough space in special: extra/special/per/atom should be at least %d", nspecmax - nspecmax_old);
     error->all(FLERR, str);
   }
 
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
index ee9c0744d3..f78ced3d8b 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
@@ -32,6 +32,8 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "modify.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -378,19 +380,6 @@ void PairLJCutTholeLong::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutTholeLong::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h
index 894042f6ce..27a917c737 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.h
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h
@@ -34,7 +34,6 @@ class PairLJCutTholeLong : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  void init_list(int, class NeighList *);
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp
index abb37b82b7..ace119ce52 100644
--- a/src/USER-DRUDE/pair_thole.cpp
+++ b/src/USER-DRUDE/pair_thole.cpp
@@ -25,6 +25,8 @@
 #include "error.h"
 #include "fix.h"
 #include "fix_store.h"
+#include "domain.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
index d8bfd698be..06285a58d3 100644
--- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -226,10 +226,10 @@ void PairLJCharmmCoulLongSoft::compute_inner()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -315,10 +315,10 @@ void PairLJCharmmCoulLongSoft::compute_middle()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -428,10 +428,10 @@ void PairLJCharmmCoulLongSoft::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -758,19 +758,6 @@ void PairLJCharmmCoulLongSoft::init_style()
   g_ewald = force->kspace->g_ewald;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCharmmCoulLongSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h
index 7e52ec54b5..252c9f66f5 100644
--- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h
+++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h
@@ -33,7 +33,6 @@ class PairLJCharmmCoulLongSoft : public Pair {
   void settings(int, char **);
   void coeff(int, char **);
   void init_style();
-  void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index f7c4084fe2..7be2ebabea 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -209,10 +209,10 @@ void PairLJCutCoulLongSoft::compute_inner()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -299,10 +299,10 @@ void PairLJCutCoulLongSoft::compute_middle()
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -403,10 +403,10 @@ void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -686,19 +686,6 @@ void PairLJCutCoulLongSoft::init_style()
   g_ewald = force->kspace->g_ewald;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.h b/src/USER-FEP/pair_lj_cut_coul_long_soft.h
index a03be3814a..d49d1c8641 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.h
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.h
@@ -32,7 +32,6 @@ class PairLJCutCoulLongSoft : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  void init_list(int, class NeighList *);
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index 8b6280a61a..9ae108fa33 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -164,10 +164,10 @@ void PairLJCutSoft::compute_inner()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -242,10 +242,10 @@ void PairLJCutSoft::compute_middle()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -333,10 +333,10 @@ void PairLJCutSoft::compute_outer(int eflag, int vflag)
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -556,19 +556,6 @@ void PairLJCutSoft::init_style()
 
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/USER-FEP/pair_lj_cut_soft.h b/src/USER-FEP/pair_lj_cut_soft.h
index 50ce685e5c..46202d78a8 100644
--- a/src/USER-FEP/pair_lj_cut_soft.h
+++ b/src/USER-FEP/pair_lj_cut_soft.h
@@ -32,7 +32,6 @@ class PairLJCutSoft : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  void init_list(int, class NeighList *);
   virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/USER-INTEL/Install.sh b/src/USER-INTEL/Install.sh
index 736059aa06..da553d158a 100644
--- a/src/USER-INTEL/Install.sh
+++ b/src/USER-INTEL/Install.sh
@@ -26,13 +26,15 @@ action () {
 # do not install child files if parent does not exist
 
 for file in *_intel.cpp; do
-  dep=`echo $file | sed 's/neigh_full_intel/neigh_full/g' | \
-      sed 's/_offload_intel//g' | sed 's/_intel//g'`
+  dep=`echo $file | sed -e 's/verlet_lrt_intel/pppm/g' \
+      -e 's/neigh_full_intel/neigh_full/g' \
+      -e 's/_offload_intel//g' -e 's/_intel//g'`
   action $file $dep
 done
 
 for file in *_intel.h; do
-  dep=`echo $file | sed 's/_offload_intel//g' | sed 's/_intel//g'`
+  dep=`echo $file | sed -e 's/verlet_lrt_intel/pppm/g' \
+      -e 's/_offload_intel//g' -e 's/_intel//g'`
   action $file $dep
 done
 
@@ -44,10 +46,9 @@ action nbin_intel.h
 action nbin_intel.cpp
 action npair_intel.h
 action npair_intel.cpp
-action intel_simd.h pair_sw_intel.cpp
+action intel_simd.h
 action intel_intrinsics.h pair_tersoff_intel.cpp
-action verlet_lrt_intel.h pppm.cpp
-action verlet_lrt_intel.cpp pppm.cpp
+action intel_intrinsics_airebo.h pair_airebo_intel.cpp
 
 # step 2: handle cases and tasks not handled in step 1.
 
diff --git a/src/USER-INTEL/README b/src/USER-INTEL/README
index c02014d0ce..871d881f39 100644
--- a/src/USER-INTEL/README
+++ b/src/USER-INTEL/README
@@ -4,9 +4,9 @@
                      --------------------------------
                      
              W. Michael Brown (Intel) michael.w.brown at intel.com
+                  Markus Hohnerbach (RWTH Aachen University)
                    William McDoniel (RWTH Aachen University)
                    Rodrigo Canales (RWTH Aachen University)
-                  Markus H�hnerbach (RWTH Aachen University)
                            Stan Moore (Sandia)
 		   Ahmed E. Ismail (RWTH Aachen University)
                    Paolo Bientinesi (RWTH Aachen University)
@@ -30,28 +30,37 @@ be added or changed in the Makefile depending on the version:
 
 2017 update 2         - No changes needed
 2017 updates 3 or 4   - Use -xCOMMON-AVX512 and not -xHost or -xCORE-AVX512
-2018 or newer         - Use -xHost or -xCORE-AVX512 and -qopt-zmm-usage=high 
+2018 inital release   - Use -xCOMMON-AVX512 and not -xHost or -xCORE-AVX512
+2018u1 or newer       - Use -xHost or -xCORE-AVX512 and -qopt-zmm-usage=high 
 
 -----------------------------------------------------------------------------
 
 When using the suffix command with "intel", intel styles will be used if they
 exist. If the suffix command is used with "hybrid intel omp" and the USER-OMP 
-USER-OMP styles will be used whenever USER-INTEL styles are not available. This
-allow for running most styles in LAMMPS with threading.
+is installed, USER-OMP styles will be used whenever USER-INTEL styles are not
+available. This allow for running most styles in LAMMPS with threading.
 
 -----------------------------------------------------------------------------
 
-The Long-Range Thread mode (LRT) in the Intel package currently uses
-pthreads by default. If pthreads are not supported in the build environment,
-the compile flag "-DLMP_INTEL_NOLRT" will disable the feature to allow for 
-builds without pthreads. Alternatively, "-DLMP_INTEL_LRT11" can be used to
-build with compilers that support threads using the C++11 standard. When using
+The Long-Range Thread mode (LRT) in the Intel package is enabled through the
+-DLMP_INTEL_USELRT define at compile time. All intel optimized makefiles
+include this define. This feature will use pthreads by default.
+Alternatively, "-DLMP_INTEL_LRT11" can be used to build with compilers that
+support threads intrinsically using the C++11 standard. When using
 LRT mode, you might need to disable OpenMP affinity settings (e.g.
 export KMP_AFFINITY=none). LAMMPS will generate a warning if the settings
 need to be changed.
 
 -----------------------------------------------------------------------------
 
+Unless Intel Math Kernel Library (MKL) is unavailable, -DLMP_USE_MKL_RNG
+should be added to the compile flags. This will enable using the MKL Mersenne
+Twister random number generator (RNG) for Dissipative Particle Dynamics 
+(DPD). This RNG can allow significantly faster performance and it also has a 
+significantly longer period than the standard RNG for DPD.
+
+-----------------------------------------------------------------------------
+
 In order to use offload to Intel(R) Xeon Phi(TM) coprocessors, the flag 
 -DLMP_INTEL_OFFLOAD should be set in the Makefile. Offload requires the use of 
 Intel compilers.
diff --git a/src/USER-INTEL/TEST/README b/src/USER-INTEL/TEST/README
index 758c37bf56..62602d5920 100644
--- a/src/USER-INTEL/TEST/README
+++ b/src/USER-INTEL/TEST/README
@@ -8,6 +8,8 @@
 # in.intel.sw -	        Silicon benchmark with Stillinger-Weber
 # in.intel.tersoff -    Silicon benchmark with Tersoff
 # in.intel.water -      Coarse-grain water benchmark using Stillinger-Weber
+# in.intel.airebo -     Polyethelene benchmark with AIREBO
+# in.intel.dpd -        Dissipative Particle Dynamics
 #
 #############################################################################
 
@@ -15,15 +17,17 @@
 # Expected Timesteps/second with turbo on and HT enabled, LAMMPS June-2017
 #  - Compiled w/ Intel Parallel Studio 2017u2 and Makefile.intel_cpu_intelmpi
 #
-#                     Xeon E5-2697v4     Xeon Phi 7250
+#                     Xeon E5-2697v4     Xeon Phi 7250    Xeon Gold 6148
 #                    
-# in.intel.lj -            199.5               282.3
-# in.intel.rhodo -          12.4                17.5
-# in.intel.lc -	            19.0                25.7
-# in.intel.eam -            59.4                92.8
-# in.intel.sw -	           132.4               161.9
-# in.intel.tersoff -        83.3               101.1
-# in.intel.water -          53.4                90.3
+# in.intel.lj -            199.5               282.3            317.3
+# in.intel.rhodo -          12.4                17.5             24.4
+# in.intel.lc -	            19.0                25.7             26.8
+# in.intel.eam -            59.4                92.8            105.6 
+# in.intel.sw -	           132.4               161.9            213.8
+# in.intel.tersoff -        83.3               101.1            109.6
+# in.intel.water -          53.4                90.3            105.5
+# in.intel.airebo -          7.3                11.8             17.6
+# in.intel.dpd -            74.5               100.4            148.1
 #
 #############################################################################
 
diff --git a/src/USER-INTEL/TEST/in.intel.airebo b/src/USER-INTEL/TEST/in.intel.airebo
new file mode 100644
index 0000000000..fcd8af4707
--- /dev/null
+++ b/src/USER-INTEL/TEST/in.intel.airebo
@@ -0,0 +1,47 @@
+# AIREBO polyethelene benchmark
+
+variable        N index on      # Newton Setting
+variable	w index 10	# Warmup Timesteps
+variable	t index 550	# Main Run Timesteps
+variable	m index 1	# Main Run Timestep Multiplier
+variable	n index 0	# Use NUMA Mapping for Multi-Node
+variable	p index 0	# Use Power Measurement
+variable	x index 4
+variable	y index 2
+variable	z index 2
+
+variable	xx equal 17*$x
+variable	yy equal 16*$y
+variable	zz equal 2*$z
+variable	rr equal floor($t*$m)
+variable        root getenv LMP_ROOT
+
+newton          $N
+if "$n > 0"	then "processors * * * grid numa"
+
+variable            root getenv LMP_ROOT
+
+units		    metal
+atom_style	    atomic
+
+read_data	    ${root}/examples/airebo/data.airebo
+
+replicate	    ${xx} ${yy} ${zz}
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    airebo 3.0 1 1
+pair_coeff	    * * ${root}/potentials/CH.airebo C H
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    50
+
+if "$p > 0"	then "run_style verlet/power"
+
+if "$w > 0"	then "run $w"
+run		${rr}
diff --git a/src/USER-INTEL/TEST/in.intel.dpd b/src/USER-INTEL/TEST/in.intel.dpd
new file mode 100644
index 0000000000..e257d91f84
--- /dev/null
+++ b/src/USER-INTEL/TEST/in.intel.dpd
@@ -0,0 +1,48 @@
+# DPD benchmark
+
+variable        N index on      # Newton Setting
+variable	w index 10	# Warmup Timesteps
+variable	t index 4000	# Main Run Timesteps
+variable	m index 1	# Main Run Timestep Multiplier
+variable	n index 0	# Use NUMA Mapping for Multi-Node
+variable	p index 0	# Use Power Measurement
+
+variable	x index 4
+variable	y index 2
+variable	z index 2
+
+variable	xx equal 20*$x
+variable	yy equal 20*$y
+variable	zz equal 20*$z
+variable	rr equal floor($t*$m)
+
+newton          $N
+if "$n > 0"	then "processors * * * grid numa"
+
+units		lj
+atom_style	atomic
+comm_modify     mode single vel yes
+
+lattice		fcc 3.0
+region		box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.0 87287 loop geom
+
+pair_style	dpd 1.0 1.0 928948
+pair_coeff	1 1 25.0 4.5
+
+neighbor	0.5 bin
+neigh_modify    delay 0 every 1
+
+fix		1 all nve
+timestep	0.04
+
+thermo			1000
+
+if "$p > 0"		then "run_style verlet/power"
+
+if "$w > 0"		then "run $w"
+run    	 ${rr}
diff --git a/src/USER-INTEL/TEST/in.intel.eam b/src/USER-INTEL/TEST/in.intel.eam
index 5a3b3064af..6486b22ee9 100644
--- a/src/USER-INTEL/TEST/in.intel.eam
+++ b/src/USER-INTEL/TEST/in.intel.eam
@@ -5,7 +5,6 @@ variable	w index 10      # Warmup Timesteps
 variable	t index 3100    # Main Run Timesteps
 variable	m index 1       # Main Run Timestep Multiplier
 variable	n index 0       # Use NUMA Mapping for Multi-Node
-variable	b index 3       # Neighbor binsize
 variable	p index 0       # Use Power Measurement
 
 variable	x index 4
diff --git a/src/USER-INTEL/TEST/in.intel.rhodo b/src/USER-INTEL/TEST/in.intel.rhodo
index 05145d79c0..7ce7eb4452 100644
--- a/src/USER-INTEL/TEST/in.intel.rhodo
+++ b/src/USER-INTEL/TEST/in.intel.rhodo
@@ -5,7 +5,6 @@ variable	w index 10	# Warmup Timesteps
 variable	t index 520	# Main Run Timesteps
 variable	m index 1	# Main Run Timestep Multiplier
 variable	n index 0	# Use NUMA Mapping for Multi-Node
-variable        b index 3       # Neighbor binsize
 variable	p index 0	# Use Power Measurement
 variable	c index 0	# 1 to use collectives for PPPM
 variable        d index 1       # 1 to use 'diff ad' for PPPM
diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp
index d55afd4742..bcaecb4696 100644
--- a/src/USER-INTEL/angle_charmm_intel.cpp
+++ b/src/USER-INTEL/angle_charmm_intel.cpp
@@ -23,6 +23,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
+#include "modify.h"
 #include "math_const.h"
 #include "memory.h"
 #include "suffix.h"
@@ -336,7 +337,7 @@ void AngleCharmmIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->nangletypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].theta0 = theta0[i];
     fc.fc[i].k_ub = k_ub[i];
diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp
index 47e0add690..ffc81c496d 100644
--- a/src/USER-INTEL/angle_harmonic_intel.cpp
+++ b/src/USER-INTEL/angle_harmonic_intel.cpp
@@ -23,6 +23,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
+#include "modify.h"
 #include "math_const.h"
 #include "memory.h"
 #include "suffix.h"
@@ -318,7 +319,7 @@ void AngleHarmonicIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->nangletypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].theta0 = theta0[i];
   }
diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp
index bb96135b2d..004a2e5413 100644
--- a/src/USER-INTEL/bond_fene_intel.cpp
+++ b/src/USER-INTEL/bond_fene_intel.cpp
@@ -19,6 +19,7 @@
 #include 
 #include "bond_fene_intel.h"
 #include "atom.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "comm.h"
@@ -295,7 +296,7 @@ void BondFENEIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->nbondtypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].ir0sq = 1.0 / (r0[i] * r0[i]);
     fc.fc[i].sigma = sigma[i];
diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp
index beb0ebcdda..0c714edc09 100644
--- a/src/USER-INTEL/bond_harmonic_intel.cpp
+++ b/src/USER-INTEL/bond_harmonic_intel.cpp
@@ -19,6 +19,7 @@
 #include 
 #include "bond_harmonic_intel.h"
 #include "atom.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "comm.h"
@@ -266,7 +267,7 @@ void BondHarmonicIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->nbondtypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].r0 = r0[i];
   }
diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp
index 715cef4d37..c8429dc8ff 100644
--- a/src/USER-INTEL/dihedral_charmm_intel.cpp
+++ b/src/USER-INTEL/dihedral_charmm_intel.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "memory.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
@@ -942,8 +943,8 @@ void DihedralCharmmIntel::pack_force_const(ForceConst &fc,
   buffers->set_ntypes(tp1);
 
   if (weightflag) {
-    for (int i = 0; i < tp1; i++) {
-      for (int j = 0; j < tp1; j++) {
+    for (int i = 1; i < tp1; i++) {
+      for (int j = 1; j < tp1; j++) {
         fc.ljp[i][j].lj1 = lj14_1[i][j];
         fc.ljp[i][j].lj2 = lj14_2[i][j];
         fc.ljp[i][j].lj3 = lj14_3[i][j];
@@ -952,7 +953,7 @@ void DihedralCharmmIntel::pack_force_const(ForceConst &fc,
     }
   }
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.bp[i].multiplicity = multiplicity[i];
     fc.bp[i].cos_shift = cos_shift[i];
     fc.bp[i].sin_shift = sin_shift[i];
diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp
new file mode 100644
index 0000000000..772ea5b02f
--- /dev/null
+++ b/src/USER-INTEL/dihedral_fourier_intel.cpp
@@ -0,0 +1,442 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "dihedral_fourier_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "pair.h"
+#include "update.h"
+#include "error.h"
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+#define PTOLERANCE (flt_t)1.05
+#define MTOLERANCE (flt_t)-1.05
+typedef struct { int a,b,c,d,t;  } int5_t;
+
+/* ---------------------------------------------------------------------- */
+
+DihedralFourierIntel::DihedralFourierIntel(class LAMMPS *lmp)
+  : DihedralFourier(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralFourierIntel::compute(int eflag, int vflag)
+{
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_use_base) {
+    DihedralFourier::compute(eflag, vflag);
+    return;
+  }
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    compute(eflag, vflag, fix->get_mixed_buffers(),
+                          force_const_single);
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    compute(eflag, vflag, fix->get_double_buffers(),
+                           force_const_double);
+  else
+    compute(eflag, vflag, fix->get_single_buffers(),
+                         force_const_single);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void DihedralFourierIntel::compute(int eflag, int vflag,
+				   IntelBuffers *buffers,
+				   const ForceConst &fc)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = 0;
+
+  if (evflag) {
+    if (vflag && !eflag) {
+      if (force->newton_bond)
+        eval<0,1,1>(vflag, buffers, fc);
+      else
+        eval<0,1,0>(vflag, buffers, fc);
+    } else {
+      if (force->newton_bond)
+        eval<1,1,1>(vflag, buffers, fc);
+      else
+        eval<1,1,0>(vflag, buffers, fc);
+    }
+  } else {
+    if (force->newton_bond)
+      eval<0,0,1>(vflag, buffers, fc);
+    else
+      eval<0,0,0>(vflag, buffers, fc);
+  }
+}
+
+template 
+void DihedralFourierIntel::eval(const int vflag,
+				IntelBuffers *buffers,
+				const ForceConst &fc)
+
+{
+  const int inum = neighbor->ndihedrallist;
+  if (inum == 0) return;
+
+  ATOM_T * _noalias const x = buffers->get_x(0);
+  const int nlocal = atom->nlocal;
+  const int nall = nlocal + atom->nghost;
+
+  int f_stride;
+  if (NEWTON_BOND) f_stride = buffers->get_stride(nall);
+  else f_stride = buffers->get_stride(nlocal);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(0, buffers, fix, tc, f_start, ev_global);
+  const int nthreads = tc;
+
+  acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
+  if (EFLAG) oedihedral = (acc_t)0.0;
+  if (VFLAG && vflag) {
+    ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+  }
+
+  #if defined(_OPENMP)
+  #pragma omp parallel default(none) \
+    shared(f_start,f_stride,fc)           \
+    reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
+  #endif
+  {
+    int nfrom, npl, nto, tid;
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+    #else
+    IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+    #endif
+
+    FORCE_T * _noalias const f = f_start + (tid * f_stride);
+    if (fix->need_zero(tid))
+      memset(f, 0, f_stride * sizeof(FORCE_T));
+
+    const int5_t * _noalias const dihedrallist =
+      (int5_t *) neighbor->dihedrallist[0];
+
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
+    if (EFLAG) sedihedral = (acc_t)0.0;
+    if (VFLAG && vflag) {
+      sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+    }
+    #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
+    for (int n = nfrom; n < nto; n ++) {
+    #else
+    for (int n = nfrom; n < nto; n += npl) {
+    #endif
+      const int i1 = dihedrallist[n].a;
+      const int i2 = dihedrallist[n].b;
+      const int i3 = dihedrallist[n].c;
+      const int i4 = dihedrallist[n].d;
+      const int type = dihedrallist[n].t;
+
+      // 1st bond
+
+      const flt_t vb1x = x[i1].x - x[i2].x;
+      const flt_t vb1y = x[i1].y - x[i2].y;
+      const flt_t vb1z = x[i1].z - x[i2].z;
+
+      // 2nd bond
+
+      const flt_t vb2xm = x[i2].x - x[i3].x;
+      const flt_t vb2ym = x[i2].y - x[i3].y;
+      const flt_t vb2zm = x[i2].z - x[i3].z;
+
+      // 3rd bond
+
+      const flt_t vb3x = x[i4].x - x[i3].x;
+      const flt_t vb3y = x[i4].y - x[i3].y;
+      const flt_t vb3z = x[i4].z - x[i3].z;
+
+      // c,s calculation
+
+      const flt_t ax = vb1y*vb2zm - vb1z*vb2ym;
+      const flt_t ay = vb1z*vb2xm - vb1x*vb2zm;
+      const flt_t az = vb1x*vb2ym - vb1y*vb2xm;
+      const flt_t bx = vb3y*vb2zm - vb3z*vb2ym;
+      const flt_t by = vb3z*vb2xm - vb3x*vb2zm;
+      const flt_t bz = vb3x*vb2ym - vb3y*vb2xm;
+
+      const flt_t rasq = ax*ax + ay*ay + az*az;
+      const flt_t rbsq = bx*bx + by*by + bz*bz;
+      const flt_t rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
+      const flt_t rg = sqrt(rgsq);
+
+      flt_t rginv, ra2inv, rb2inv;
+      rginv = ra2inv = rb2inv = (flt_t)0.0;
+      if (rg > 0) rginv = (flt_t)1.0/rg;
+      if (rasq > 0) ra2inv = (flt_t)1.0/rasq;
+      if (rbsq > 0) rb2inv = (flt_t)1.0/rbsq;
+      const flt_t rabinv = sqrt(ra2inv*rb2inv);
+
+      flt_t c = (ax*bx + ay*by + az*bz)*rabinv;
+      const flt_t s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
+
+      // error check
+      #ifndef LMP_INTEL_USE_SIMDOFF
+      if (c > PTOLERANCE || c < MTOLERANCE) {
+        int me = comm->me;
+
+        if (screen) {
+          char str[128];
+          sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT " "
+                  TAGINT_FORMAT " " TAGINT_FORMAT,
+                  me,tid,update->ntimestep,
+                  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+          error->warning(FLERR,str,0);
+          fprintf(screen,"  1st atom: %d %g %g %g\n",
+                  me,x[i1].x,x[i1].y,x[i1].z);
+          fprintf(screen,"  2nd atom: %d %g %g %g\n",
+                  me,x[i2].x,x[i2].y,x[i2].z);
+          fprintf(screen,"  3rd atom: %d %g %g %g\n",
+                  me,x[i3].x,x[i3].y,x[i3].z);
+          fprintf(screen,"  4th atom: %d %g %g %g\n",
+                  me,x[i4].x,x[i4].y,x[i4].z);
+        }
+      }
+      #endif
+
+      if (c > (flt_t)1.0) c = (flt_t)1.0;
+      if (c < (flt_t)-1.0) c = (flt_t)-1.0;
+
+      flt_t deng;
+      flt_t df = (flt_t)0.0;
+      if (EFLAG) deng = (flt_t)0.0;
+      
+      for (int j = 0; j < nterms[type]; j++) {
+	const flt_t tcos_shift = fc.bp[j][type].cos_shift;
+	const flt_t tsin_shift = fc.bp[j][type].sin_shift;
+	const flt_t tk = fc.bp[j][type].k;
+	const int m = fc.bp[j][type].multiplicity;
+
+	flt_t p = (flt_t)1.0;
+	flt_t ddf1, df1;
+	ddf1 = df1 = (flt_t)0.0;
+
+	for (int i = 0; i < m; i++) {
+	  ddf1 = p*c - df1*s;
+	  df1 = p*s + df1*c;
+	  p = ddf1;
+	}
+
+	p = p*tcos_shift + df1*tsin_shift;
+	df1 = df1*tcos_shift - ddf1*tsin_shift;
+	df1 *= -m;
+	p += (flt_t)1.0;
+	
+	if (m == 0) {
+	  p = (flt_t)1.0 + tcos_shift;
+	  df1 = (flt_t)0.0;
+	}
+
+        if (EFLAG) deng += tk * p;
+        df -= tk * df1;
+      }
+
+      const flt_t fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
+      const flt_t hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm;
+      const flt_t fga = fg*ra2inv*rginv;
+      const flt_t hgb = hg*rb2inv*rginv;
+      const flt_t gaa = -ra2inv*rg;
+      const flt_t gbb = rb2inv*rg;
+
+      const flt_t dtfx = gaa*ax;
+      const flt_t dtfy = gaa*ay;
+      const flt_t dtfz = gaa*az;
+      const flt_t dtgx = fga*ax - hgb*bx;
+      const flt_t dtgy = fga*ay - hgb*by;
+      const flt_t dtgz = fga*az - hgb*bz;
+      const flt_t dthx = gbb*bx;
+      const flt_t dthy = gbb*by;
+      const flt_t dthz = gbb*bz;
+
+      const flt_t sx2 = df*dtgx;
+      const flt_t sy2 = df*dtgy;
+      const flt_t sz2 = df*dtgz;
+
+      flt_t f1x = df*dtfx;
+      flt_t f1y = df*dtfy;
+      flt_t f1z = df*dtfz;
+
+      const flt_t f2x = sx2 - f1x;
+      const flt_t f2y = sy2 - f1y;
+      const flt_t f2z = sz2 - f1z;
+
+      flt_t f4x = df*dthx;
+      flt_t f4y = df*dthy;
+      flt_t f4z = df*dthz;
+
+      const flt_t f3x = -sx2 - f4x;
+      const flt_t f3y = -sy2 - f4y;
+      const flt_t f3z = -sz2 - f4z;
+
+      if (EFLAG || VFLAG) {
+        #ifdef LMP_INTEL_USE_SIMDOFF
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3, i4,
+                              f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+                              vb3y, vb3z, sedihedral, f, NEWTON_BOND, nlocal,
+                              sv0, sv1, sv2, sv3, sv4, sv5);
+        #else
+        IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3, i4,
+                              f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+                              vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+                              vb3y, vb3z, oedihedral, f, NEWTON_BOND, nlocal,
+                              ov0, ov1, ov2, ov3, ov4, ov5);
+        #endif
+      }
+
+      #ifdef LMP_INTEL_USE_SIMDOFF
+      #pragma simdoff
+      #endif
+      {
+        if (NEWTON_BOND || i1 < nlocal) {
+          f[i1].x += f1x;
+          f[i1].y += f1y;
+          f[i1].z += f1z;
+        }
+
+        if (NEWTON_BOND || i2 < nlocal) {
+          f[i2].x += f2x;
+          f[i2].y += f2y;
+          f[i2].z += f2z;
+        }
+
+        if (NEWTON_BOND || i3 < nlocal) {
+          f[i3].x += f3x;
+          f[i3].y += f3y;
+          f[i3].z += f3z;
+        }
+
+        if (NEWTON_BOND || i4 < nlocal) {
+          f[i4].x += f4x;
+          f[i4].y += f4y;
+          f[i4].z += f4z;
+        }
+      }
+    } // for n
+    #ifdef LMP_INTEL_USE_SIMDOFF
+    if (EFLAG) oedihedral += sedihedral;
+    if (VFLAG && vflag) {
+        ov0 += sv0; ov1 += sv1; ov2 += sv2;
+        ov3 += sv3; ov4 += sv4; ov5 += sv5;
+    }
+    #endif
+  } // omp parallel
+
+  if (EFLAG) energy += oedihedral;
+  if (VFLAG && vflag) {
+    virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+    virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+  }
+
+  fix->set_reduce_flag();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralFourierIntel::init_style()
+{
+  DihedralFourier::init_style();
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast(modify->fix[ifix]);
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  _use_base = 0;
+  if (fix->offload_balance() != 0.0) {
+    _use_base = 1;
+    return;
+  }
+  #endif
+
+  fix->bond_init_check();
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    pack_force_const(force_const_single, fix->get_mixed_buffers());
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    pack_force_const(force_const_double, fix->get_double_buffers());
+  else
+    pack_force_const(force_const_single, fix->get_single_buffers());
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void DihedralFourierIntel::pack_force_const(ForceConst &fc,
+					    IntelBuffers *buffers)
+{
+  const int bp1 = atom->ndihedraltypes + 1;
+  fc.set_ntypes(bp1, setflag, nterms, memory);
+
+  for (int i = 1; i < bp1; i++) {
+    if (setflag[i]) {
+      for (int j = 0; j < nterms[i]; j++) {
+        fc.bp[j][i].cos_shift = cos_shift[i][j];
+	fc.bp[j][i].sin_shift = sin_shift[i][j];
+	fc.bp[j][i].k = k[i][j];
+	fc.bp[j][i].multiplicity = multiplicity[i][j];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void DihedralFourierIntel::ForceConst::set_ntypes(const int nbondtypes,
+                                                         int *setflag,
+							 int *nterms,
+							 Memory *memory) {
+  if (nbondtypes != _nbondtypes) {
+    if (_nbondtypes > 0)
+      _memory->destroy(bp);
+
+    if (nbondtypes > 0) {
+      _maxnterms = 1;
+      for (int i = 1; i <= nbondtypes; i++)
+        if (setflag[i]) _maxnterms = MAX(_maxnterms, nterms[i]);
+
+      _memory->create(bp, _maxnterms, nbondtypes, "dihedralfourierintel.bp");
+    }
+  }
+  _nbondtypes = nbondtypes;
+  _memory = memory;
+}
diff --git a/src/USER-INTEL/dihedral_fourier_intel.h b/src/USER-INTEL/dihedral_fourier_intel.h
new file mode 100644
index 0000000000..a775e129f4
--- /dev/null
+++ b/src/USER-INTEL/dihedral_fourier_intel.h
@@ -0,0 +1,82 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+
+DihedralStyle(fourier/intel,DihedralFourierIntel)
+
+#else
+
+#ifndef LMP_DIHEDRAL_FOURIER_INTEL_H
+#define LMP_DIHEDRAL_FOURIER_INTEL_H
+
+#include "dihedral_fourier.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+
+class DihedralFourierIntel : public DihedralFourier {
+
+ public:
+  DihedralFourierIntel(class LAMMPS *lmp);
+  virtual void compute(int, int);
+  void init_style();
+
+ private:
+  FixIntel *fix;
+
+  template  class ForceConst;
+  template 
+  void compute(int eflag, int vflag, IntelBuffers *buffers,
+               const ForceConst &fc);
+  template 
+  void eval(const int vflag, IntelBuffers * buffers,
+            const ForceConst &fc);
+  template 
+  void pack_force_const(ForceConst &fc,
+                        IntelBuffers *buffers);
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  int _use_base;
+  #endif
+
+  template 
+  class ForceConst {
+   public:
+    typedef struct { flt_t cos_shift, sin_shift, k; 
+      int multiplicity; } fc_packed1;
+
+    fc_packed1 **bp;
+
+    ForceConst() : _nbondtypes(0)  {}
+    ~ForceConst() { set_ntypes(0, NULL, NULL, NULL); }
+
+    void set_ntypes(const int nbondtypes, int *setflag, int *nterms, 
+		    Memory *memory);
+
+   private:
+    int _nbondtypes, _maxnterms;
+    Memory *_memory;
+  };
+  ForceConst force_const_single;
+  ForceConst force_const_double;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp
index 196b024fa6..b35ea4e03a 100644
--- a/src/USER-INTEL/dihedral_harmonic_intel.cpp
+++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "memory.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
@@ -400,7 +401,7 @@ void DihedralHarmonicIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->ndihedraltypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.bp[i].multiplicity = multiplicity[i];
     fc.bp[i].cos_shift = cos_shift[i];
     fc.bp[i].sin_shift = sin_shift[i];
diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp
index 1abeba1d5e..6b7b2c81eb 100644
--- a/src/USER-INTEL/dihedral_opls_intel.cpp
+++ b/src/USER-INTEL/dihedral_opls_intel.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "memory.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "domain.h"
 #include "force.h"
@@ -427,7 +428,7 @@ void DihedralOPLSIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->ndihedraltypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.bp[i].k1 = k1[i];
     fc.bp[i].k2 = k2[i];
     fc.bp[i].k3 = k3[i];
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 637fc0d06e..cac5e0b49c 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -32,6 +32,11 @@
 #include 
 #include 
 #include 
+#include 
+
+#ifdef LAMMPS_BIGBIG
+#error "The USER-INTEL package is not compatible with -DLAMMPS_BIGBIG"
+#endif
 
 #ifdef _LMP_INTEL_OFFLOAD
 #ifndef INTEL_OFFLOAD_NOAFFINITY
@@ -285,6 +290,7 @@ int FixIntel::setmask()
 {
   int mask = 0;
   mask |= PRE_REVERSE;
+  mask |= MIN_PRE_REVERSE;
   #ifdef _LMP_INTEL_OFFLOAD
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index 068e5ed890..d7093e79bb 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -43,6 +43,7 @@ class FixIntel : public Fix {
   virtual int setmask();
   virtual void init();
   virtual void setup(int);
+  inline void min_setup(int in) { setup(in); }
   void setup_pre_reverse(int eflag = 0, int vflag = 0);
 
   void pair_init_check(const bool cdmessage=false);
@@ -50,6 +51,8 @@ class FixIntel : public Fix {
   void kspace_init_check();
 
   void pre_reverse(int eflag = 0, int vflag = 0);
+  inline void min_pre_reverse(int eflag = 0, int vflag = 0)
+    { pre_reverse(eflag, vflag); }
 
   // Get all forces, calculation results from coprocesser
   void sync_coprocessor();
diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp
index dc9765d913..39090e5a74 100644
--- a/src/USER-INTEL/improper_cvff_intel.cpp
+++ b/src/USER-INTEL/improper_cvff_intel.cpp
@@ -433,7 +433,7 @@ void ImproperCvffIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->nimpropertypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].sign = sign[i];
     fc.fc[i].multiplicity = multiplicity[i];
diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp
index fe0efca5ec..3547061672 100644
--- a/src/USER-INTEL/improper_harmonic_intel.cpp
+++ b/src/USER-INTEL/improper_harmonic_intel.cpp
@@ -389,7 +389,7 @@ void ImproperHarmonicIntel::pack_force_const(ForceConst &fc,
   const int bp1 = atom->nimpropertypes + 1;
   fc.set_ntypes(bp1,memory);
 
-  for (int i = 0; i < bp1; i++) {
+  for (int i = 1; i < bp1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].chi = chi[i];
   }
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index 3664bc248b..ac208f5a0c 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -30,6 +30,9 @@ IntelBuffers::IntelBuffers(class LAMMPS *lmp_in) :
   _off_map_listlocal = 0;
   _ccachex = 0;
   _ncache_alloc = 0;
+  _ncachetag = 0;
+  _cutneighsq = 0;
+  _cutneighghostsq = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   _separate_buffers = 0;
   _off_f = 0;
@@ -406,6 +409,7 @@ void IntelBuffers::grow_ccache(const int off_flag,
   IP_PRE_get_stride(_ccache_stride3, nsize * 3, sizeof(acc_t), 0);
   lmp->memory->create(_ccachef, _ccache_stride3 * nt, "_ccachef");
   #endif
+  memset(_ccachei, 0, vsize * sizeof(int));
   memset(_ccachej, 0, vsize * sizeof(int));
 
   #ifdef _LMP_INTEL_OFFLOAD
@@ -422,7 +426,7 @@ void IntelBuffers::grow_ccache(const int off_flag,
       #pragma offload_transfer target(mic:_cop) \
         nocopy(ccachex,ccachey:length(vsize) alloc_if(1) free_if(0)) \
         nocopy(ccachez,ccachew:length(vsize) alloc_if(1) free_if(0)) \
-        nocopy(ccachei:length(vsize) alloc_if(1) free_if(0)) \
+        in(ccachei:length(vsize) alloc_if(1) free_if(0)) \
         in(ccachej:length(vsize) alloc_if(1) free_if(0))
     }
     #ifdef LMP_USE_AVXCD
@@ -447,12 +451,17 @@ void IntelBuffers::free_ncache()
     flt_t *ncachez = _ncachez;
     int *ncachej = _ncachej;
     int *ncachejtype = _ncachejtype;
+    int *ncachetag = _ncachetag;
 
     #ifdef _LMP_INTEL_OFFLOAD
     if (_off_ncache) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(ncachex,ncachey,ncachez,ncachej:alloc_if(0) free_if(1)) \
         nocopy(ncachejtype:alloc_if(0) free_if(1))
+      if (ncachetag) {
+        #pragma offload_transfer target(mic:_cop) \
+          nocopy(ncachetag:alloc_if(0) free_if(1))
+      }
     }
     _off_ncache = 0;
     #endif
@@ -462,8 +471,10 @@ void IntelBuffers::free_ncache()
     lmp->memory->destroy(ncachez);
     lmp->memory->destroy(ncachej);
     lmp->memory->destroy(ncachejtype);
-
+    if (ncachetag)
+      lmp->memory->destroy(ncachetag);
     _ncache_alloc = 0;
+    _ncachetag = 0;
   }
 }
 
@@ -480,7 +491,7 @@ void IntelBuffers::grow_ncache(const int off_flag,
   const int vsize = _ncache_stride * nt;
 
   if (_ncache_alloc) {
-    if (vsize > _ncache_alloc)
+    if (vsize > _ncache_alloc || (need_tag() && _ncachetag == 0))
       free_ncache();
     #ifdef _LMP_INTEL_OFFLOAD
     else if (off_flag && _off_ncache == 0)
@@ -495,6 +506,8 @@ void IntelBuffers::grow_ncache(const int off_flag,
   lmp->memory->create(_ncachez, vsize, "_ncachez");
   lmp->memory->create(_ncachej, vsize, "_ncachej");
   lmp->memory->create(_ncachejtype, vsize, "_ncachejtype");
+  if (need_tag())
+    lmp->memory->create(_ncachetag, vsize, "_ncachetag");
 
   _ncache_alloc = vsize;
 
@@ -513,6 +526,14 @@ void IntelBuffers::grow_ncache(const int off_flag,
         nocopy(ncachez,ncachej:length(vsize) alloc_if(1) free_if(0)) \
         nocopy(ncachejtype:length(vsize) alloc_if(1) free_if(0))
     }
+    int tsize = vsize;
+    if (!need_tag()) {
+      tsize = 16;
+      lmp->memory->create(_ncachetag, tsize, "_ncachetag");
+    }
+    int *ncachetag = _ncachetag;
+    #pragma offload_transfer target(mic:_cop)			\
+      nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))
     _off_ncache = 1;
   }
   #endif
@@ -548,7 +569,8 @@ void IntelBuffers::fdotr_reduce(const int nall,
 /* ---------------------------------------------------------------------- */
 
 template 
-void IntelBuffers::set_ntypes(const int ntypes)
+void IntelBuffers::set_ntypes(const int ntypes, 
+					    const int use_ghost_cut)
 {
   if (ntypes != _ntypes) {
     if (_ntypes > 0) {
@@ -558,16 +580,34 @@ void IntelBuffers::set_ntypes(const int ntypes)
         #pragma offload_transfer target(mic:_cop) \
           nocopy(cutneighsqo:alloc_if(0) free_if(1))
       }
+      flt_t * cutneighghostsqo;
+      if (_cutneighghostsq && _off_threads > 0 && cutneighghostsqo != 0) {
+	cutneighghostsqo = _cutneighghostsq[0];
+        #pragma offload_transfer target(mic:_cop) \
+          nocopy(cutneighghostsqo:alloc_if(0) free_if(1))
+      }
       #endif
       lmp->memory->destroy(_cutneighsq);
+      if (_cutneighghostsq != 0) lmp->memory->destroy(_cutneighghostsq);
     }
     if (ntypes > 0) {
       lmp->memory->create(_cutneighsq, ntypes, ntypes, "_cutneighsq");
+      if (use_ghost_cut)
+	lmp->memory->create(_cutneighghostsq, ntypes, ntypes, 
+			    "_cutneighghostsq");
       #ifdef _LMP_INTEL_OFFLOAD
       flt_t * cutneighsqo = _cutneighsq[0];
+      const int ntypes2 = ntypes * ntypes;
       if (_off_threads > 0 && cutneighsqo != NULL) {
         #pragma offload_transfer target(mic:_cop) \
-          nocopy(cutneighsqo:length(ntypes * ntypes) alloc_if(1) free_if(0))
+          nocopy(cutneighsqo:length(ntypes2) alloc_if(1) free_if(0))
+      }
+      if (use_ghost_cut) {
+        flt_t * cutneighghostsqo = _cutneighghostsq[0];
+        if (_off_threads > 0 && cutneighghostsqo != NULL) {
+          #pragma offload_transfer target(mic:_cop) \
+            nocopy(cutneighghostsqo:length(ntypes2) alloc_if(1) free_if(0))
+        }
       }
       #endif
     }
diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h
index 7a7640a203..8040715b2e 100644
--- a/src/USER-INTEL/intel_buffers.h
+++ b/src/USER-INTEL/intel_buffers.h
@@ -109,12 +109,14 @@ class IntelBuffers {
 
   void free_ncache();
   void grow_ncache(const int off_flag, const int nthreads);
+  void grow_ncachetag(const int off_flag, const int nthreads);
   inline int ncache_stride() { return _ncache_stride; }
   inline flt_t * get_ncachex() { return _ncachex; }
   inline flt_t * get_ncachey() { return _ncachey; }
   inline flt_t * get_ncachez() { return _ncachez; }
   inline int * get_ncachej() { return _ncachej; }
   inline int * get_ncachejtype() { return _ncachejtype; }
+  inline int * get_ncachetag() { return _ncachetag; }
 
   inline int get_max_nbors() {
     int mn = lmp->neighbor->oneatom * sizeof(int) /
@@ -131,7 +133,7 @@ class IntelBuffers {
       _grow_nbor_list(list, nlocal, nthreads, offload_end, pack_width);
   }
 
-  void set_ntypes(const int ntypes);
+  void set_ntypes(const int ntypes, const int use_ghost_cut = 0);
 
   inline int * firstneigh(const NeighList *list) { return _list_alloc; }
   inline int * cnumneigh(const NeighList *list) { return _cnumneigh; }
@@ -162,6 +164,7 @@ class IntelBuffers {
   inline void zero_ev()
     { for (int i = 0; i < 8; i++) _ev_global[i] = _ev_global_host[i] = 0.0; }
   inline flt_t ** get_cutneighsq() { return _cutneighsq; }
+  inline flt_t ** get_cutneighghostsq() { return _cutneighghostsq; }
   inline int get_off_threads() { return _off_threads; }
   #ifdef _LMP_INTEL_OFFLOAD
   inline void set_off_params(const int n, const int cop,
@@ -274,13 +277,10 @@ class IntelBuffers {
              used_ghost * sizeof(flt_t));
     }
   }
+  #endif
 
   inline int need_tag() { return _need_tag; }
   inline void need_tag(const int nt) { _need_tag = nt; }
-  #else
-  inline int need_tag() { return 0; }
-  inline void need_tag(const int nt) { }
-  #endif
 
   double memory_usage(const int nthreads);
 
@@ -298,7 +298,7 @@ class IntelBuffers {
   int _list_alloc_atoms;
   int *_list_alloc, *_cnumneigh, *_atombin, *_binpacked;
 
-  flt_t **_cutneighsq;
+  flt_t **_cutneighsq, **_cutneighghostsq;
   int _ntypes;
 
   int _ccache_stride;
@@ -307,7 +307,10 @@ class IntelBuffers {
 
   int _ncache_stride, _ncache_alloc;
   flt_t *_ncachex, *_ncachey, *_ncachez;
-  int *_ncachej, *_ncachejtype;
+  int *_ncachej, *_ncachejtype, *_ncachetag;
+
+  int _need_tag, _host_nmax;
+
   #ifdef LMP_USE_AVXCD
   int _ccache_stride3;
   acc_t * _ccachef;
@@ -324,7 +327,6 @@ class IntelBuffers {
   int *_off_map_special, *_off_map_nspecial, *_off_map_tag;
   int *_off_map_numneigh;
   bool _off_list_alloc;
-  int _need_tag, _host_nmax;
   #endif
 
   int _buf_size, _buf_local_size;
diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h
new file mode 100644
index 0000000000..7b091a4ba1
--- /dev/null
+++ b/src/USER-INTEL/intel_intrinsics_airebo.h
@@ -0,0 +1,2279 @@
+#ifndef LMP_INTEL_AIREBO_SCALAR
+# ifdef __INTEL_COMPILER
+#  if defined(__MIC__) || defined(__AVX512F__)
+#   define LMP_INTEL_AIREBO_512
+#  elif defined(__AVX__)
+#   define LMP_INTEL_AIREBO_256
+#  else
+#   define LMP_INTEL_AIREBO_SCALAR
+#  endif
+# else
+#  define LMP_INTEL_AIREBO_SCALAR
+# endif
+#endif
+
+#ifdef LMP_INTEL_AIREBO_512
+
+#include 
+#include 
+
+#define VEC_INLINE __attribute__((always_inline))
+
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_LEN 8
+#  define FVEC_SUFFIX(a) a##pd
+#  define FVEC_SUFFIX_MASK(a) a##pd_mask
+#  define FVEC_MASK_T __mmask8
+#  define FVEC_VEC_T __m512d
+#  define FVEC_SCAL_T double
+#  define IVEC_NAME ivec8
+#  define FVEC_NAME fvec8pd
+#  define BVEC_NAME bvec8
+#  define AVEC_NAME avec8pd
+#else
+#  undef FVEC_LEN
+#  undef FVEC_SUFFIX
+#  undef FVEC_SUFFIX_MASK
+#  undef FVEC_MASK_T
+#  undef FVEC_VEC_T
+#  undef FVEC_SCAL_T
+#  undef IVEC_NAME
+#  undef FVEC_NAME
+#  undef BVEC_NAME
+#  undef AVEC_NAME
+
+#  define FVEC_LEN 16
+#  define FVEC_SUFFIX(a) a##ps
+#  define FVEC_SUFFIX_MASK(a) a##ps_mask
+#  define FVEC_MASK_T __mmask16
+#  define FVEC_VEC_T __m512
+#  define FVEC_SCAL_T float
+#  define IVEC_NAME ivec16
+#  define FVEC_NAME fvec16ps
+#  define BVEC_NAME bvec16
+#  define AVEC_NAME avec16ps
+#endif
+
+namespace mm512 {
+
+#ifndef __AVX512F__
+
+#ifndef FVEC_FIRST_PASS
+VEC_INLINE static inline __m512i _mm512_mask_expand_epi32(__m512i src, 
+							  __mmask16 k, 
+							  __m512i a) {
+  int buf[16] __attribute__((aligned(64)));
+  _mm512_store_epi32(buf, a);
+  return _mm512_mask_loadunpacklo_epi32(src, k, buf);
+}
+VEC_INLINE static inline __m512i _mm512_maskz_expand_epi32(__mmask16 k, 
+							   __m512i a) {
+  int buf[16] __attribute__((aligned(64)));
+  _mm512_store_epi32(buf, a);
+  return _mm512_mask_loadunpacklo_epi32(_mm512_setzero_epi32(), k, buf);
+}
+VEC_INLINE static inline __m512i _mm512_mask_compress_epi32(__m512i src, 
+							    __mmask16 k, 
+							    __m512i a) {
+  int buf[16] __attribute__((aligned(64)));
+  _mm512_store_epi32(buf, src);
+  _mm512_mask_packstorelo_epi32(buf, k, a);
+  return _mm512_load_epi32(buf);
+}
+VEC_INLINE static inline __m512i _mm512_maskz_compress_epi32(__mmask16 k, 
+							     __m512i a) {
+  int buf[16] __attribute__((aligned(64))) = {0};
+  _mm512_mask_packstorelo_epi32(buf, k, a);
+  return _mm512_load_epi32(buf);
+}
+
+VEC_INLINE static inline void _mm512_mask_compressstoreu_epi32(int * dest, 
+							       __mmask16 mask, 
+							       __m512i src) {
+  _mm512_mask_packstorelo_epi32(dest, mask, src);
+  _mm512_mask_packstorehi_epi32(dest + 16, mask, src);
+}
+
+VEC_INLINE static inline __m512i _mm512_mask_loadu_epi32(__m512i src, 
+							 __mmask16 k, 
+							 const int * mem_addr) {
+  assert((k & (k + 1)) == 0);
+  __m512i ret = _mm512_mask_loadunpacklo_epi32(src, k, mem_addr);
+  ret = _mm512_mask_loadunpackhi_epi32(ret, k, mem_addr + 16);
+  return ret;
+}
+VEC_INLINE static inline __m512i _mm512_maskz_loadu_epi32(__mmask16 k, 
+							const int * mem_addr) {
+  assert((k & (k + 1)) == 0);
+  __m512i ret = _mm512_mask_loadunpacklo_epi32(_mm512_setzero_epi32(), k, 
+					       mem_addr);
+  ret = _mm512_mask_loadunpackhi_epi32(ret, k, mem_addr + 16);
+  return ret;
+}
+VEC_INLINE static inline void _mm512_mask_storeu_epi32(int * dest, 
+						       __mmask16 mask, 
+						       __m512i src) {
+  assert((mask & (mask + 1)) == 0);
+  _mm512_mask_packstorelo_epi32(dest, mask, src);
+  _mm512_mask_packstorehi_epi32(dest + 16, mask, src);
+}
+#endif
+
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_mask_expand_)
+  (FVEC_VEC_T src, __mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64)));
+  FVEC_SUFFIX(_mm512_store_)(buf, a);
+  return FVEC_SUFFIX(_mm512_mask_loadunpacklo_)(src, k, buf);
+}
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_maskz_expand_)
+  (__mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64)));
+  FVEC_SUFFIX(_mm512_store_)(buf, a);
+  return FVEC_SUFFIX(_mm512_mask_loadunpacklo_)(FVEC_SUFFIX(_mm512_setzero_)(),
+						k, buf);
+}
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_mask_compress_)
+  (FVEC_VEC_T src, __mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64)));
+  FVEC_SUFFIX(_mm512_store_)(buf, src);
+  FVEC_SUFFIX(_mm512_mask_packstorelo_)(buf, k, a);
+  return FVEC_SUFFIX(_mm512_load_)(buf);
+}
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_maskz_compress_)
+  (__mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64))) = {0};
+  FVEC_SUFFIX(_mm512_mask_packstorelo_)(buf, k, a);
+  return FVEC_SUFFIX(_mm512_load_)(buf);
+}
+VEC_INLINE static inline void FVEC_SUFFIX(_mm512_mask_storeu_)
+  (FVEC_SCAL_T * dest, FVEC_MASK_T mask, FVEC_VEC_T src) {
+  assert((mask & (mask + 1)) == 0);
+  FVEC_SUFFIX(_mm512_mask_packstorelo_)(dest, mask, src);
+  FVEC_SUFFIX(_mm512_mask_packstorehi_)(dest + FVEC_LEN, mask, src);
+}
+#endif
+
+
+class FVEC_NAME;
+class IVEC_NAME;
+class AVEC_NAME;
+class BVEC_NAME {
+  friend class FVEC_NAME;
+  friend class IVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==16
+  friend class avec16pd;
+# endif
+  FVEC_MASK_T val_;
+  VEC_INLINE BVEC_NAME(const FVEC_MASK_T &v) : val_(v) {}
+public:
+  VEC_INLINE BVEC_NAME() {}
+  VEC_INLINE static BVEC_NAME kand(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return _mm512_kand(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME kandn(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return _mm512_kandn(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME knot(const BVEC_NAME &a) {
+    return _mm512_knot(a.val_);
+  }
+  VEC_INLINE static int kortestz(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return _mm512_kortestz(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME masku_compress(const BVEC_NAME &mask, 
+					     const BVEC_NAME &a) {
+    const __m512i c_i1 = _mm512_set1_epi32(1);
+    __m512i a_int_vec = _mm512_mask_blend_epi32(a.val_, _mm512_setzero_epi32(),
+						c_i1);
+    __m512i compressed = _mm512_mask_compress_epi32(_mm512_undefined_epi32(),
+						    mask.val_, a_int_vec);
+    return _mm512_cmpeq_epi32_mask(compressed, c_i1);
+  }
+  VEC_INLINE static BVEC_NAME mask_expand(const BVEC_NAME &src, 
+					  const BVEC_NAME &mask,
+					  const BVEC_NAME &a) {
+    const __m512i c_i1 = _mm512_set1_epi32(1);
+    __m512i a_int_vec = _mm512_mask_blend_epi32(a.val_, _mm512_setzero_epi32(),
+						c_i1);
+    __m512i src_int_vec = _mm512_mask_blend_epi32(src.val_, 
+						  _mm512_setzero_epi32(), c_i1);
+    __m512i compressed = _mm512_mask_expand_epi32(src_int_vec, mask.val_,
+						  a_int_vec);
+    return _mm512_cmpeq_epi32_mask(compressed, c_i1);
+  }
+  VEC_INLINE static BVEC_NAME full() {
+    return static_cast(0xFFFF);
+  }
+  VEC_INLINE static BVEC_NAME empty() {
+    return 0;
+  }
+  VEC_INLINE static BVEC_NAME only(int n) {
+    return full().val_ >> (FVEC_LEN - n);
+  }
+  VEC_INLINE static BVEC_NAME after(int n) {
+    return full().val_ << n;
+  }
+  VEC_INLINE static BVEC_NAME onlyafter(int only, int after) {
+    return (full().val_ >> (FVEC_LEN - only)) << after;
+  }
+  VEC_INLINE static int popcnt(const BVEC_NAME &a) {
+    return _popcnt32(a.val_);
+  }
+  VEC_INLINE static bool test_all_unset(const BVEC_NAME &a) {
+    return _mm512_kortestz(a.val_, a.val_);
+  }
+  VEC_INLINE static bool test_any_set(const BVEC_NAME &a) {
+    return ! test_all_unset(a);
+  }
+  VEC_INLINE static bool test_at(const BVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    return a.val_ & (1 << i);
+  }
+  VEC_INLINE BVEC_NAME operator &(const BVEC_NAME &b) const {
+    return _mm512_kand(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator |(const BVEC_NAME &b) const {
+    return _mm512_kor(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator ~() const {
+    return _mm512_knot(val_);
+  }
+};
+
+class IVEC_NAME {
+  friend class FVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==16
+  friend class avec16pd;
+# endif
+  __m512i val_;
+  VEC_INLINE IVEC_NAME(const __m512i &v) : val_(v) {}
+public:
+  static const int VL = 16;
+  VEC_INLINE IVEC_NAME() {}
+
+  #define IVEC_MASK_BINFN_B(the_name)                                \
+    VEC_INLINE static BVEC_NAME the_name(const IVEC_NAME &a,	     \
+      const IVEC_NAME &b) {					     \
+      return _mm512_##the_name##_epi32_mask(a.val_, b.val_);         \
+    }								     \
+    VEC_INLINE static BVEC_NAME mask_##the_name(			\
+						const BVEC_NAME &mask,	\
+						  const IVEC_NAME &a,	\
+						  const IVEC_NAME &b    \
+						  ) {			\
+      return _mm512_mask_##the_name##_epi32_mask(			\
+      mask.val_, a.val_, b.val_);					\
+    }
+  IVEC_MASK_BINFN_B(cmpeq)
+  IVEC_MASK_BINFN_B(cmplt)
+  IVEC_MASK_BINFN_B(cmpneq)
+  IVEC_MASK_BINFN_B(cmpgt)
+
+  #define IVEC_MASK_BINFN_I(the_name)					\
+    VEC_INLINE static IVEC_NAME mask_##the_name(			\
+        const IVEC_NAME &src, const BVEC_NAME &mask,                    \
+        const IVEC_NAME &a, const IVEC_NAME &b                          \
+    ) {                                                                 \
+       return _mm512_mask_##the_name##_epi32(				\
+        src.val_, mask.val_, a.val_, b.val_);                           \
+    }
+  IVEC_MASK_BINFN_I(add)
+  VEC_INLINE static IVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const IVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return _mm512_mask_blend_epi32(mask.val_, a.val_, b.val_);
+  }
+
+  #define IVEC_BINFN_I(the_name)                                     \
+    VEC_INLINE static IVEC_NAME the_name(const IVEC_NAME &a,	     \
+					 const IVEC_NAME &b) {	     \
+      return _mm512_##the_name##_epi32(a.val_, b.val_);              \
+    }
+  IVEC_BINFN_I(mullo)
+  IVEC_BINFN_I(srlv)
+  VEC_INLINE static IVEC_NAME the_and(const IVEC_NAME &a, const IVEC_NAME &b) {
+    return _mm512_and_epi32(a.val_, b.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME mask_expand(
+      const IVEC_NAME &src, const BVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return _mm512_mask_expand_epi32(src.val_,
+      a.val_, b.val_);
+  }
+  VEC_INLINE static IVEC_NAME masku_compress(
+      const BVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return _mm512_mask_compress_epi32(_mm512_undefined_epi32(), a.val_, b.val_);
+  }
+
+  VEC_INLINE static int at(const IVEC_NAME &a, int b) {
+    int data[16] __attribute__((aligned(64)));
+    _mm512_store_epi32(data, a.val_);
+    return data[b];
+  }
+
+  VEC_INLINE static IVEC_NAME load(const int * src) {
+    return _mm512_load_epi32(src);
+  }
+  VEC_INLINE static IVEC_NAME mask_loadu(const BVEC_NAME &mask, 
+                                         const int * src) {
+    assert((mask.val_ & (mask.val_ + 1)) == 0);
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    return _mm512_mask_loadu_epi32(_mm512_undefined_epi32(), mask.val_, src);
+  }
+  VEC_INLINE static IVEC_NAME maskz_loadu(const BVEC_NAME &mask, 
+                                          const int * src) {
+    assert((mask.val_ & (mask.val_ + 1)) == 0);
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    return _mm512_maskz_loadu_epi32(mask.val_, src);
+  }
+  VEC_INLINE static void mask_storeu(const BVEC_NAME &mask, int * dest, 
+    const IVEC_NAME &src) {
+    assert((mask.val_ & (mask.val_ + 1)) == 0);
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    _mm512_mask_storeu_epi32(dest, mask.val_, src.val_);
+  }
+  VEC_INLINE static void store(int * dest, const IVEC_NAME &src) {
+    _mm512_store_epi32(dest, src.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME mask_gather(
+      const IVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx, 
+      const int * mem, const int scale
+  ) {
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    assert(scale == sizeof(int));
+    return _mm512_mask_i32gather_epi32(src.val_, mask.val_, idx.val_, mem, 
+      sizeof(int));
+  }
+  VEC_INLINE static void mask_i32scatter(
+      int * mem, const BVEC_NAME &mask, const IVEC_NAME &idx, 
+      const IVEC_NAME &a, const int scale
+  ) {
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    assert(scale == sizeof(int));
+    _mm512_mask_i32scatter_epi32(mem, mask.val_, idx.val_, a.val_, sizeof(int));
+  }
+
+  VEC_INLINE static void mask_compressstore(const BVEC_NAME &mask, int * dest,
+    const IVEC_NAME &src) {
+    _mm512_mask_compressstoreu_epi32(dest, mask.val_, src.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME set1(int i) {
+    return _mm512_set1_epi32(i);
+  }
+  VEC_INLINE static IVEC_NAME setzero() {
+    return _mm512_setzero_epi32();
+  }
+  VEC_INLINE static IVEC_NAME undefined() {
+    return _mm512_undefined_epi32();
+  }
+
+  VEC_INLINE IVEC_NAME operator +(const IVEC_NAME &b) const {
+    return _mm512_add_epi32(this->val_, b.val_);
+  }
+  VEC_INLINE static void print(const char * str, const IVEC_NAME &a) {
+    int data[8] __attribute__((aligned(32)));
+    store(data, a);
+    printf("%s:", str);
+    for (int i = 0; i < FVEC_LEN; i++) {
+      printf(" %d", data[i]);
+    }
+    printf("\n");
+  }
+};
+
+class FVEC_NAME {
+  friend class AVEC_NAME;
+#if FVEC_LEN==16
+  friend class avec16pd;
+#endif
+  FVEC_VEC_T val_;
+  VEC_INLINE FVEC_NAME(const FVEC_VEC_T &v) : val_(v) {}
+public:
+  static const int VL = FVEC_LEN;
+  VEC_INLINE FVEC_NAME() {}
+  VEC_INLINE static FVEC_SCAL_T at(const FVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    FVEC_SCAL_T data[FVEC_LEN] __attribute__((aligned(64)));
+    FVEC_SUFFIX(_mm512_store_)(data, a.val_);
+    return data[i];
+  }
+  VEC_INLINE static bool fast_compress() { return true; }
+
+  #define FVEC_MASK_BINFN_B(the_name)                                \
+    VEC_INLINE static BVEC_NAME the_name(const FVEC_NAME &a,         \
+                                         const FVEC_NAME &b) {	     \
+      return FVEC_SUFFIX_MASK(_mm512_##the_name##_)(a.val_, b.val_); \
+    }                                                                \
+    VEC_INLINE static BVEC_NAME mask_##the_name(                     \
+        const BVEC_NAME &mask,                                       \
+        const FVEC_NAME &a, const FVEC_NAME &b                       \
+    ) {                                                              \
+      return FVEC_SUFFIX_MASK(_mm512_mask_##the_name##_)(            \
+        mask.val_, a.val_, b.val_);                                  \
+    }
+  FVEC_MASK_BINFN_B(cmple)
+  FVEC_MASK_BINFN_B(cmplt)
+  FVEC_MASK_BINFN_B(cmpneq)
+  FVEC_MASK_BINFN_B(cmpnle)
+  FVEC_MASK_BINFN_B(cmpnlt)
+
+  #define FVEC_UNFN_F(the_name)                                      \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a) {       \
+      return FVEC_SUFFIX(_mm512_##the_name##_)(a.val_);              \
+    }
+  FVEC_UNFN_F(abs)
+  FVEC_UNFN_F(exp)
+  FVEC_UNFN_F(invsqrt)
+  FVEC_UNFN_F(recip)
+  FVEC_UNFN_F(sqrt)
+
+  #define FVEC_MASK_UNFN_F(the_name)                                 \
+    VEC_INLINE static FVEC_NAME mask_##the_name(                     \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a                                           \
+    ) {                                                              \
+      return FVEC_SUFFIX(_mm512_mask_##the_name##_)(                 \
+        src.val_, mask.val_, a.val_);                                \
+    }
+  FVEC_MASK_UNFN_F(cos)
+  FVEC_MASK_UNFN_F(recip)
+  FVEC_MASK_UNFN_F(sqrt)
+
+  #define FVEC_BINFN_F(the_name)                                     \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a,         \
+                                         const FVEC_NAME &b) {       \
+      return FVEC_SUFFIX(_mm512_##the_name##_)(a.val_, b.val_);      \
+    }
+  FVEC_BINFN_F(max)
+  FVEC_BINFN_F(min)
+
+  #define FVEC_MASK_BINFN_F(the_name)                                \
+    VEC_INLINE static FVEC_NAME mask_##the_name(                     \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a, const FVEC_NAME &b                       \
+    ) {                                                              \
+      return FVEC_SUFFIX(_mm512_mask_##the_name##_)(                 \
+        src.val_, mask.val_, a.val_, b.val_);                        \
+    }
+  FVEC_MASK_BINFN_F(add)
+  FVEC_MASK_BINFN_F(div)
+  FVEC_MASK_BINFN_F(mul)
+  FVEC_MASK_BINFN_F(sub)
+  VEC_INLINE static FVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const FVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_blend_)(mask.val_, a.val_, b.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME mask_expand(
+      const FVEC_NAME &src, const BVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_expand_)(src.val_,
+      a.val_, b.val_);
+  }
+  VEC_INLINE static FVEC_NAME masku_compress(
+      const BVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_compress_)(FVEC_SUFFIX(_mm512_undefined_)(),
+						a.val_, b.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME set1(const FVEC_SCAL_T &a) {
+    return FVEC_SUFFIX(_mm512_set1_)(a);
+  }
+  VEC_INLINE static FVEC_NAME setzero() {
+    return FVEC_SUFFIX(_mm512_setzero_)();
+  }
+  VEC_INLINE static FVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm512_undefined_)();
+  }
+
+  VEC_INLINE static FVEC_NAME load(const FVEC_SCAL_T *mem) {
+    return FVEC_SUFFIX(_mm512_load_)(mem);
+  }
+  VEC_INLINE static void mask_storeu(const BVEC_NAME &mask, FVEC_SCAL_T * dest,
+				       const FVEC_NAME &a) {
+    FVEC_SUFFIX(_mm512_mask_storeu_)(dest, mask.val_, a.val_);
+  }
+  VEC_INLINE static void store(FVEC_SCAL_T * dest, const FVEC_NAME &a) {
+    FVEC_SUFFIX(_mm512_store_)(dest, a.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME gather(const IVEC_NAME &idx, 
+				     const FVEC_SCAL_T * mem, 
+				     const int scale) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    return FVEC_SUFFIX(_mm512_i32logather_)(idx.val_, mem, sizeof(FVEC_SCAL_T));
+#   else
+    return FVEC_SUFFIX(_mm512_i32gather_)(idx.val_, mem, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+  VEC_INLINE static FVEC_NAME mask_gather(
+      const FVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    return FVEC_SUFFIX(_mm512_mask_i32logather_)(src.val_, mask.val_, idx.val_,
+                       mem, sizeof(FVEC_SCAL_T));
+#   else
+    return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_,
+                       mem, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+
+  VEC_INLINE static void gather_3_adjacent(const IVEC_NAME &idx, 
+					   const FVEC_SCAL_T * mem, 
+					   const int scale, 
+					   FVEC_NAME * out_0, 
+					   FVEC_NAME * out_1, 
+					   FVEC_NAME * out_2) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    *out_0 = FVEC_NAME::gather(idx, mem + 0, scale);
+    *out_1 = FVEC_NAME::gather(idx, mem + 1, scale);
+    *out_2 = FVEC_NAME::gather(idx, mem + 2, scale);
+  }
+  VEC_INLINE static void gather_4_adjacent(const IVEC_NAME &idx, 
+					   const FVEC_SCAL_T * mem, 
+					   const int scale, FVEC_NAME * out_0,
+					   FVEC_NAME * out_1, 
+					   FVEC_NAME * out_2, 
+					   FVEC_NAME * out_3) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    *out_0 = FVEC_NAME::gather(idx, mem + 0, scale);
+    *out_1 = FVEC_NAME::gather(idx, mem + 1, scale);
+    *out_2 = FVEC_NAME::gather(idx, mem + 2, scale);
+    *out_3 = FVEC_NAME::gather(idx, mem + 3, scale);
+  }
+
+  VEC_INLINE static FVEC_SCAL_T mask_reduce_add(const BVEC_NAME &mask, 
+						const FVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm512_mask_reduce_add_)(mask.val_, a.val_);
+  }
+  VEC_INLINE static FVEC_SCAL_T reduce_add(const FVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm512_reduce_add_)(a.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME unpackloepi32(const FVEC_NAME &a) {
+#   if FVEC_LEN==8
+    return _mm512_maskz_compress_epi32(0x5555, _mm512_castpd_si512(a.val_));
+#   else
+    return _mm512_castps_si512(a.val_);
+#   endif
+  }
+
+  VEC_INLINE static FVEC_NAME mask_sincos(
+      FVEC_NAME * cos, const FVEC_NAME &src_a, const FVEC_NAME &src_b,
+      const BVEC_NAME &mask, const FVEC_NAME &arg
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_sincos_)(&cos->val_, src_a.val_, src_b.val_,
+      mask.val_, arg.val_);
+  }
+
+  #define FVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline FVEC_NAME operator the_sym(const FVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm512_##the_name##_)(this->val_, b.val_);            \
+  }
+  FVEC_BINOP(+, add)
+  FVEC_BINOP(-, sub)
+  FVEC_BINOP(*, mul)
+  FVEC_BINOP(/, div)
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    #ifdef __AVX512PF__
+    _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, 
+      sizeof(FVEC_SCAL_T), _MM_HINT_T0);
+    #endif
+  }
+};
+
+class AVEC_NAME {
+  FVEC_VEC_T val_;
+  VEC_INLINE AVEC_NAME(const FVEC_VEC_T &a) : val_(a) {}
+public:
+  VEC_INLINE AVEC_NAME(const FVEC_NAME &a) : val_(a.val_) {}
+  VEC_INLINE static AVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm512_undefined_)();
+  }
+  VEC_INLINE static AVEC_NAME mask_gather(
+      const AVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    return FVEC_SUFFIX(_mm512_mask_i32logather_)(src.val_, mask.val_, idx.val_,
+						 mem, sizeof(FVEC_SCAL_T));
+#   else
+    return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_,
+                                               mem, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      FVEC_SCAL_T * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const AVEC_NAME &a, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    FVEC_SUFFIX(_mm512_mask_i32loscatter_)(mem, mask.val_, idx.val_, a.val_, 
+					   sizeof(FVEC_SCAL_T));
+#   else
+    FVEC_SUFFIX(_mm512_mask_i32scatter_)(mem, mask.val_, idx.val_, a.val_, 
+					 sizeof(FVEC_SCAL_T));
+#   endif
+  }
+
+  #define AVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline AVEC_NAME operator the_sym(const AVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm512_##the_name##_)(this->val_, b.val_);            \
+  }
+  AVEC_BINOP(-, sub)
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, 
+				      sizeof(FVEC_SCAL_T), _MM_HINT_T0);
+  }
+};
+
+#if FVEC_LEN==16
+class avec16pd {
+  __m512d lo_, hi_;
+  VEC_INLINE avec16pd(const __m512d &lo, const __m512d &hi) : lo_(lo), hi_(hi) 
+    {}
+  VEC_INLINE static __mmask8 get_bvec_hi(__mmask16 a) {
+    return a >> 8;
+  }
+  VEC_INLINE static __m512i get_ivec_hi(__m512i a) {
+    return _mm512_permute4f128_epi32(a, _MM_PERM_BADC);
+  }
+public:
+  VEC_INLINE avec16pd(const FVEC_NAME &a) {
+    lo_ = _mm512_cvtpslo_pd(a.val_);
+    hi_ = _mm512_cvtpslo_pd(_mm512_permute4f128_ps(a.val_, _MM_PERM_BADC));
+  }
+  VEC_INLINE static avec16pd undefined() {
+    return avec16pd(_mm512_undefined_pd(), _mm512_undefined_pd());
+  }
+  VEC_INLINE static avec16pd mask_gather(
+      const avec16pd &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const double * mem, const int scale
+  ) {
+    assert(scale == sizeof(double));
+    __m512d lo = _mm512_mask_i32logather_pd(src.lo_, mask.val_, idx.val_, mem, 
+					    sizeof(double));
+    __m512d hi = _mm512_mask_i32logather_pd(src.hi_, get_bvec_hi(mask.val_), 
+					    get_ivec_hi(idx.val_), mem, 
+					    sizeof(double));
+    return avec16pd(lo, hi);
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      double * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const avec16pd &a, const int scale
+  ) {
+    assert(scale == sizeof(double));
+    _mm512_mask_i32loscatter_pd(mem, mask.val_, idx.val_, a.lo_, 
+				sizeof(double));
+    _mm512_mask_i32loscatter_pd(mem, get_bvec_hi(mask.val_), 
+				get_ivec_hi(idx.val_), a.hi_, sizeof(double));
+  }
+
+  #define AVEC2_BINOP(the_sym, the_name)                                    \
+    VEC_INLINE inline avec16pd operator the_sym(const avec16pd &b) const {  \
+    __m512d lo = _mm512_##the_name##_pd(this->lo_, b.lo_);                  \
+    __m512d hi = _mm512_##the_name##_pd(this->hi_, b.hi_);                  \
+    return avec16pd(lo, hi);                                                \
+  }
+  AVEC2_BINOP(-, sub)
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, 
+				      sizeof(double), _MM_HINT_T0);
+  }
+};
+#endif
+
+}
+
+
+#ifdef FVEC_FIRST_PASS
+
+template
+struct intr_types;
+
+template<>
+struct intr_types {
+  typedef mm512::fvec8pd fvec;
+  typedef mm512::ivec8 ivec;
+  typedef mm512::bvec8 bvec;
+  typedef mm512::avec8pd avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm512::fvec16ps fvec;
+  typedef mm512::ivec16 ivec;
+  typedef mm512::bvec16 bvec;
+  typedef mm512::avec16ps avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm512::fvec16ps fvec;
+  typedef mm512::ivec16 ivec;
+  typedef mm512::bvec16 bvec;
+  typedef mm512::avec16pd avec;
+};
+
+#endif
+
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_FIRST_PASS
+#  include "intel_intrinsics_airebo.h"
+#endif
+
+#endif
+
+#ifdef LMP_INTEL_AIREBO_256
+
+#include 
+#include 
+#include 
+
+#define VEC_INLINE __attribute__((always_inline))
+
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_LEN 4
+#  define FVEC_SUFFIX(a) a##pd
+#  define FVEC_MASK_T __m256d
+#  define FVEC_VEC_T __m256d
+#  define FVEC_SCAL_T double
+#  define IVEC_NAME ivec4
+#  define FVEC_NAME fvec4pd
+#  define BVEC_NAME bvec4
+#  define AVEC_NAME avec4pd
+#else
+#  undef FVEC_LEN
+#  undef FVEC_SUFFIX
+#  undef FVEC_SUFFIX_MASK
+#  undef FVEC_MASK_T
+#  undef FVEC_VEC_T
+#  undef FVEC_SCAL_T
+#  undef IVEC_NAME
+#  undef FVEC_NAME
+#  undef BVEC_NAME
+#  undef AVEC_NAME
+
+#  define FVEC_LEN 8
+#  define FVEC_SUFFIX(a) a##ps
+#  define FVEC_MASK_T __m256
+#  define FVEC_VEC_T __m256
+#  define FVEC_SCAL_T float
+#  define IVEC_NAME ivec8
+#  define FVEC_NAME fvec8ps
+#  define BVEC_NAME bvec8
+#  define AVEC_NAME avec8ps
+#endif
+
+
+
+namespace mm256 {
+
+//#define __AVX2__ __AVX2__
+
+#if !defined(__AVX2__) && !defined(FVEC_FIRST_PASS)
+
+#define IVEC_EM_BIN(op) \
+  __m128i a_lo = _mm256_castsi256_si128(a);  \
+  __m128i b_lo = _mm256_castsi256_si128(b);  \
+  __m128i a_hi = _mm256_extractf128_si256(a, 1);  \
+  __m128i b_hi = _mm256_extractf128_si256(b, 1);  \
+  __m128i c_lo = op(a_lo, b_lo); \
+  __m128i c_hi = op(a_hi, b_hi); \
+  __m256i ret = _mm256_setr_m128i(c_lo, c_hi); \
+  return ret;
+
+VEC_INLINE inline __m256i _cm256_add_epi32(const __m256i &a, const __m256i &b) {
+  IVEC_EM_BIN(_mm_add_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_and_si256(const __m256i &a, const __m256i &b) {
+  IVEC_EM_BIN(_mm_and_si128)
+}
+
+VEC_INLINE inline __m256i _cm256_andnot_si256(const __m256i &a, 
+					      const __m256i &b) {
+  IVEC_EM_BIN(_mm_andnot_si128)
+}
+
+VEC_INLINE inline __m256i _cm256_cmpeq_epi32(const __m256i &a, 
+					     const __m256i &b) {
+  IVEC_EM_BIN(_mm_cmpeq_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_cmpgt_epi32(const __m256i &a, 
+					     const __m256i &b) {
+  IVEC_EM_BIN(_mm_cmpgt_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_cvtepu8_epi32(const __m128i &a) {
+  __m128i a_hi = _mm_castps_si128(_mm_permute_ps(_mm_castsi128_ps(a), 1));
+  __m128i c_lo = _mm_cvtepu8_epi32(a);
+  __m128i c_hi = _mm_cvtepu8_epi32(a_hi);
+  __m256i ret = _mm256_setr_m128i(c_lo, c_hi);
+  return ret;
+
+}
+
+#define IVEC_EM_SCAL(op)                       \
+  int buf_a[8] __attribute__((aligned(32)));   \
+  int buf_b[8] __attribute__((aligned(32)));   \
+  int dest[8] __attribute__((aligned(32)));    \
+  _mm256_store_si256((__m256i*)buf_a, a);      \
+  _mm256_store_si256((__m256i*)buf_b, b);      \
+  for (int i = 0; i < 8; i++) {		       \
+    dest[i] = op;			       \
+  }					       \
+  return _mm256_load_si256((__m256i*) dest);
+
+VEC_INLINE inline __m256i _cm256_permutevar8x32_epi32(const __m256i &a, 
+						      const __m256i &b) {
+  IVEC_EM_SCAL(buf_a[buf_b[i]])
+}
+
+VEC_INLINE inline __m256i _cm256_mullo_epi32(__m256i a, __m256i b) {
+  IVEC_EM_BIN(_mm_mullo_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_srlv_epi32(__m256i a, __m256i b) {
+  IVEC_EM_SCAL(buf_a[i] >> buf_b[i])
+}
+
+
+VEC_INLINE inline __m256 _cm256_permutevar8x32_ps(const __m256 &a, 
+						  const __m256i &b) {
+  return _mm256_castsi256_ps(_cm256_permutevar8x32_epi32(_mm256_castps_si256(a),
+							 b));
+}
+
+VEC_INLINE inline __m128i _cm_maskload_epi32(int const * mem, __m128i mask) {
+  return _mm_castps_si128(_mm_maskload_ps((float const *) mem, mask));
+}
+
+VEC_INLINE inline __m256i _cm256_maskload_epi32(int const * mem, __m256i mask) {
+  __m128i a_lo = _mm256_castsi256_si128(mask);
+  __m128i a_hi = _mm256_extractf128_si256(mask, 1);
+  __m128i c_lo = _cm_maskload_epi32(mem, a_lo);
+  __m128i c_hi = _cm_maskload_epi32(mem + 4, a_hi);
+  __m256i ret = _mm256_setr_m128i(c_lo, c_hi);
+  return ret;
+}
+
+
+VEC_INLINE inline __m256i _cm256_mask_i32gather_epi32(__m256i src, 
+						      int const * base_addr, 
+						      __m256i index, 
+						      __m256i mask, 
+						      const int scale) {
+  assert(scale == sizeof(int));
+  int buf_index[8] __attribute__((aligned(32)));
+  int buf_mask[8] __attribute__((aligned(32)));
+  int dest[8] __attribute__((aligned(32)));
+  _mm256_store_si256((__m256i*)dest, src);
+  _mm256_store_si256((__m256i*)buf_index, index);
+  _mm256_store_si256((__m256i*)buf_mask, mask);
+  for (int i = 0; i < 8; i++) {
+    if (buf_mask[i]) dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_si256((__m256i*) dest);
+}
+
+VEC_INLINE inline __m256 _cm256_mask_i32gather_ps(__m256 src, 
+						  float const * base_addr, 
+						  __m256i index, __m256 mask, 
+						  const int scale) {
+  return _mm256_castsi256_ps(_cm256_mask_i32gather_epi32(
+    _mm256_castps_si256(src), (const int *) base_addr, index,
+    _mm256_castps_si256(mask), scale));
+}
+
+VEC_INLINE inline __m256d _cm256_mask_i32gather_pd(__m256d src, 
+						   double const * base_addr,
+						   __m128i index, __m256d mask,
+						   const int scale) {
+  assert(scale == sizeof(double));
+  int buf_index[4] __attribute__((aligned(32)));
+  int buf_mask[8] __attribute__((aligned(32)));
+  double dest[4] __attribute__((aligned(32)));
+  _mm256_store_pd(dest, src);
+  _mm_store_si128((__m128i*)buf_index, index);
+  _mm256_store_si256((__m256i*)buf_mask, _mm256_castpd_si256(mask));
+  for (int i = 0; i < 4; i++) {
+    if (buf_mask[2*i]) dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_pd(dest);
+}
+
+VEC_INLINE inline __m256i _cm256_i32gather_epi32(int const * base_addr,
+						 __m256i index, 
+						 const int scale) {
+  assert(scale == sizeof(int));
+  int buf_index[8] __attribute__((aligned(32)));
+  int dest[8] __attribute__((aligned(32)));
+  _mm256_store_si256((__m256i*)buf_index, index);
+  for (int i = 0; i < 8; i++) {
+    dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_si256((__m256i*) dest);
+}
+
+VEC_INLINE inline __m256 _cm256_i32gather_ps(float const * base_addr,
+					     __m256i index, const int scale) {
+  return _mm256_castsi256_ps(_cm256_i32gather_epi32((const int *) base_addr,
+						    index, scale));
+}
+
+VEC_INLINE inline __m256d _cm256_i32gather_pd(double const * base_addr,
+					      __m128i index, const int scale) {
+  assert(scale == sizeof(double));
+  int buf_index[4] __attribute__((aligned(32)));
+  double dest[4] __attribute__((aligned(32)));
+  _mm_store_si128((__m128i*)buf_index, index);
+  for (int i = 0; i < 4; i++) {
+    dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_pd(dest);
+}
+
+VEC_INLINE inline uint64_t _cdep_u64(uint64_t tmp, uint64_t mask) {
+  uint64_t dst = 0;
+  uint64_t k = 0;
+  const uint64_t one = 1;
+  const uint64_t zero = 0;
+  for (uint64_t m = 0; m < 64; m++) {
+    if (mask & (one << m)) {
+      dst |= static_cast((tmp & (one << k)) != zero) << m;
+      k += 1;
+    }
+  }
+  return dst;
+}
+
+VEC_INLINE inline uint64_t _cext_u64(uint64_t tmp, uint64_t mask) {
+  uint64_t dst = 0;
+  uint64_t k = 0;
+  const uint64_t one = 1;
+  const uint64_t zero = 0;
+  for (uint64_t m = 0; m < 64; m++) {
+    if (mask & (one << m)) {
+      dst |= static_cast((tmp & (one << m)) != zero) << k;
+      k += 1;
+    }
+  }
+  return dst;
+}
+
+#define _mm256_add_epi32 _cm256_add_epi32
+#define _mm256_and_si256 _cm256_and_si256
+#define _mm256_andnot_si256 _cm256_andnot_si256
+#define _mm256_cmpeq_epi32 _cm256_cmpeq_epi32
+#define _mm256_cmpgt_epi32 _cm256_cmpgt_epi32
+#define _mm256_permutevar8x32_epi32 _cm256_permutevar8x32_epi32
+#define _mm256_permutevar8x32_ps _cm256_permutevar8x32_ps
+#define _mm_maskload_epi32 _cm_maskload_epi32
+#define _mm256_maskload_epi32 _cm256_maskload_epi32
+#define _mm256_mullo_epi32 _cm256_mullo_epi32
+#define _mm256_srlv_epi32 _cm256_srlv_epi32
+#define _mm256_mask_i32gather_epi32 _cm256_mask_i32gather_epi32
+#define _mm256_mask_i32gather_pd _cm256_mask_i32gather_pd
+#define _mm256_mask_i32gather_ps _cm256_mask_i32gather_ps
+#define _mm256_i32gather_epi32 _cm256_i32gather_epi32
+#define _mm256_i32gather_pd _cm256_i32gather_pd
+#define _mm256_i32gather_ps _cm256_i32gather_ps
+#define _pdep_u64 _cdep_u64
+#define _pext_u64 _cext_u64
+#define _mm256_cvtepu8_epi32 _cm256_cvtepu8_epi32
+
+#endif
+
+#ifndef FVEC_FIRST_PASS
+
+VEC_INLINE inline __m256 _mm256_compress_ps(__m256 mask, __m256 a) {
+# ifdef __AVX2__
+  uint64_t expanded_mask = _pdep_u64(_mm256_movemask_ps(mask), 
+				     0x0101010101010101);
+  // unpack each bit to a byte
+  expanded_mask *= 0xFF;   // mask |= mask<<1 | mask<<2 | ... | mask<<7;
+  // the identity shuffle for vpermps, packed to one index per byte
+  const uint64_t identity_indices = 0x0706050403020100;   
+  uint64_t wanted_indices = _pext_u64(identity_indices, expanded_mask);
+
+  __m128i bytevec = _mm_cvtsi64_si128(wanted_indices);
+  __m256i shufmask = _mm256_cvtepu8_epi32(bytevec);
+
+  return _mm256_permutevar8x32_ps(a, shufmask);
+# else
+  int mask_buf[8] __attribute__((aligned(32)));
+  float a_buf[8] __attribute__((aligned(32)));
+  float dst_buf[8] __attribute__((aligned(32)));
+  _mm256_store_si256((__m256i*) mask_buf, _mm256_castps_si256(mask));
+  _mm256_store_ps(a_buf, a);
+  int k = 0;
+  for (int i = 0; i < 8; i++) {
+    if (mask[i]) {
+      dst_buf[k++] = a_buf[i];
+    }
+  }
+  return _mm256_load_ps(dst_buf);
+# endif
+}
+VEC_INLINE inline __m256 _mm256_expand_ps(__m256 mask, __m256 a) {
+# ifdef __AVX2__
+  uint64_t expanded_mask = _pdep_u64(_mm256_movemask_ps(mask), 
+				     0x0101010101010101);
+  expanded_mask *= 0xFF;
+  const uint64_t identity_indices = 0x0706050403020100;
+  uint64_t wanted_indices = _pdep_u64(identity_indices, expanded_mask);
+  __m128i bytevec = _mm_cvtsi64_si128(wanted_indices);
+  __m256i shufmask = _mm256_cvtepu8_epi32(bytevec);
+  return _mm256_permutevar8x32_ps(a, shufmask);
+# else
+  int mask_buf[8] __attribute__((aligned(32)));
+  float a_buf[8] __attribute__((aligned(32)));
+  float dst_buf[8] __attribute__((aligned(32))) = {0};
+  _mm256_store_si256((__m256i*) mask_buf, _mm256_castps_si256(mask));
+  _mm256_store_ps(a_buf, a);
+  int k = 0;
+  for (int i = 0; i < 8; i++) {
+    if (mask[i]) {
+      dst_buf[i] = a_buf[k++];
+    }
+  }
+  return _mm256_load_ps(dst_buf);
+# endif
+}
+
+VEC_INLINE inline __m256d _mm256_compress_pd(__m256d mask, __m256d a) {
+  return _mm256_castps_pd(_mm256_compress_ps(_mm256_castpd_ps(mask), 
+					     _mm256_castpd_ps(a)));
+}
+VEC_INLINE inline __m256d _mm256_expand_pd(__m256d mask, __m256d a) {
+  return _mm256_castps_pd(_mm256_expand_ps(_mm256_castpd_ps(mask), 
+                                           _mm256_castpd_ps(a)));
+}
+#endif
+
+
+class FVEC_NAME;
+class IVEC_NAME;
+class AVEC_NAME;
+class BVEC_NAME {
+  friend class FVEC_NAME;
+  friend class IVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==8
+  friend class avec8pd;
+# endif
+  FVEC_MASK_T val_;
+  VEC_INLINE BVEC_NAME(const FVEC_MASK_T &v) : val_(v) {}
+  VEC_INLINE BVEC_NAME(const __m256i &v) : val_(FVEC_SUFFIX(_mm256_castsi256_)
+						(v)) {}
+public:
+  VEC_INLINE BVEC_NAME() {}
+  VEC_INLINE static BVEC_NAME kand(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return FVEC_SUFFIX(_mm256_and_)(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME kandn(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return FVEC_SUFFIX(_mm256_andnot_)(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME masku_compress(const BVEC_NAME &mask, 
+					     const BVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm256_compress_)(mask.val_, a.val_);
+  }
+  VEC_INLINE static BVEC_NAME mask_expand(const BVEC_NAME &src, 
+					  const BVEC_NAME &mask, 
+					  const BVEC_NAME &a) {
+    FVEC_MASK_T ret = FVEC_SUFFIX(_mm256_expand_)(mask.val_, a.val_);
+    ret = FVEC_SUFFIX(_mm256_and_)(mask.val_, ret);
+    ret = FVEC_SUFFIX(_mm256_or_)(ret, FVEC_SUFFIX(_mm256_andnot_)
+				  (mask.val_, src.val_));
+    return ret;
+  }
+  VEC_INLINE static BVEC_NAME full() {
+    __m256i a = _mm256_undefined_si256();
+    return FVEC_SUFFIX(_mm256_castsi256_)(_mm256_cmpeq_epi32(a, a));
+  }
+  VEC_INLINE static BVEC_NAME empty() {
+    return FVEC_SUFFIX(_mm256_setzero_)();
+  }
+  VEC_INLINE static BVEC_NAME only(int n) {
+    static const unsigned int FULL_ps = (unsigned int) -1;
+    static const unsigned int LUT_ps[9][8] = {
+      {0, 0, 0, 0, 0, 0, 0, 0},
+      {FULL_ps, 0, 0, 0, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, 0, 0, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, 0, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+    };
+    static const unsigned long long FULL_pd = (unsigned long long) -1;
+    static const unsigned long long LUT_pd[5][4] = {
+      {0, 0, 0, 0},
+      {FULL_pd, 0, 0, 0},
+      {FULL_pd, FULL_pd, 0, 0},
+      {FULL_pd, FULL_pd, FULL_pd, 0},
+      {FULL_pd, FULL_pd, FULL_pd, FULL_pd},
+    };
+    return FVEC_SUFFIX(_mm256_load_)((const FVEC_SCAL_T*) FVEC_SUFFIX(LUT_)[n]);
+  }
+  VEC_INLINE static BVEC_NAME after(int n) {
+    static const unsigned int FULL_ps = (unsigned int) -1;
+    static const unsigned int LUT_ps[9][8] = {
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, 0, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, 0, 0, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, 0, 0, 0, FULL_ps},
+      {0, 0, 0, 0, 0, 0, 0, 0},
+    };
+    static const unsigned long long FULL_pd = (unsigned long long) -1;
+    static const unsigned long long LUT_pd[5][4] = {
+      {FULL_pd, FULL_pd, FULL_pd, FULL_pd},
+      {0, FULL_pd, FULL_pd, FULL_pd},
+      {0, 0, FULL_pd, FULL_pd},
+      {0, 0, 0, FULL_pd},
+      {0, 0, 0, 0},
+    };
+    return FVEC_SUFFIX(_mm256_load_)((const FVEC_SCAL_T*) FVEC_SUFFIX(LUT_)[n]);
+  }
+  VEC_INLINE static BVEC_NAME onlyafter(int only_, int after_) {
+    return kand(after(after_), only(after_ + only_));
+  }
+  VEC_INLINE static int popcnt(const BVEC_NAME &a) {
+    return _popcnt32(FVEC_SUFFIX(_mm256_movemask_)(a.val_));
+  }
+  VEC_INLINE static bool test_all_unset(const BVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm256_testz_)(a.val_, a.val_);
+  }
+  VEC_INLINE static bool test_any_set(const BVEC_NAME &a) {
+    return ! test_all_unset(a);
+  }
+  VEC_INLINE static bool test_at(const BVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    return FVEC_SUFFIX(_mm256_movemask_)(a.val_) & (1 << i);
+  }
+  VEC_INLINE BVEC_NAME operator &(const BVEC_NAME &b) const {
+    return FVEC_SUFFIX(_mm256_and_)(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator |(const BVEC_NAME &b) const {
+    return FVEC_SUFFIX(_mm256_or_)(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator ~() const {
+    return FVEC_SUFFIX(_mm256_andnot_)(val_, full().val_);
+  }
+};
+
+class IVEC_NAME {
+  friend class FVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==8
+  friend class avec8pd;
+# endif
+  __m256i val_;
+  VEC_INLINE IVEC_NAME(const __m256i &v) : val_(v) {}
+  VEC_INLINE static __m256i to(const FVEC_VEC_T &a) {
+#   if FVEC_LEN==4
+    return _mm256_castpd_si256(a);
+#   else
+    return _mm256_castps_si256(a);
+#   endif
+  }
+  VEC_INLINE static FVEC_VEC_T from(const __m256i &a) {
+    return FVEC_SUFFIX(_mm256_castsi256_)(a);
+  }
+public:
+  static const int VL = 8;
+  VEC_INLINE IVEC_NAME() {}
+
+  #define IVEC_MASK_BINFN_B(the_name)                                \
+    VEC_INLINE static BVEC_NAME the_name(const IVEC_NAME &a,         \
+                                         const IVEC_NAME &b) {	     \
+      return _mm256_##the_name##_epi32(a.val_, b.val_);              \
+    }                                                                \
+    VEC_INLINE static BVEC_NAME mask_##the_name(                     \
+        const BVEC_NAME &mask,                                       \
+        const IVEC_NAME &a, const IVEC_NAME &b                       \
+    ) {                                                              \
+      BVEC_NAME ret = _mm256_##the_name##_epi32(                     \
+        a.val_, b.val_);                                             \
+      return mask & ret;                                             \
+    }
+  IVEC_MASK_BINFN_B(cmpeq)
+  IVEC_MASK_BINFN_B(cmpgt)
+
+  VEC_INLINE static __m256i _mm256_cmplt_epi32(__m256i a, __m256i b) {
+    __m256i le = _mm256_cmpgt_epi32(b, a);
+    __m256i eq = _mm256_cmpeq_epi32(a, b);
+    return _mm256_andnot_si256(eq, le);
+  }
+
+  VEC_INLINE static __m256i _mm256_cmpneq_epi32(__m256i a, __m256i b) {
+    __m256i eq = _mm256_cmpeq_epi32(a, b);
+    __m256i t = _mm256_undefined_si256();
+    __m256i f = _mm256_cmpeq_epi32(t, t);
+    return _mm256_andnot_si256(eq, f);
+  }
+
+  IVEC_MASK_BINFN_B(cmplt)
+  IVEC_MASK_BINFN_B(cmpneq)
+  #undef IVEC_MASK_BINFN_B
+
+  VEC_INLINE static IVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const IVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return to(FVEC_SUFFIX(_mm256_blendv_)(from(a.val_), from(b.val_), 
+              mask.val_));
+  }
+  #define IVEC_MASK_BINFN_I(the_name)                                \
+    VEC_INLINE static IVEC_NAME mask_##the_name(                     \
+        const IVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const IVEC_NAME &a, const IVEC_NAME &b                       \
+    ) {                                                              \
+      IVEC_NAME ret = _mm256_##the_name##_epi32(                     \
+						a.val_, b.val_);     \
+	return mask_blend(mask, src, ret);			     \
+    }
+  IVEC_MASK_BINFN_I(add)
+  #undef IVEC_MASK_BINFN_I
+
+  #define IVEC_BINFN_I(the_name)                                     \
+    VEC_INLINE static IVEC_NAME the_name(const IVEC_NAME &a,         \
+					 const IVEC_NAME &b) {	     \
+      return _mm256_##the_name##_epi32(a.val_, b.val_);              \
+    }
+  IVEC_BINFN_I(mullo)
+  IVEC_BINFN_I(srlv)
+  #undef IVEC_BINFN_I
+  VEC_INLINE static IVEC_NAME the_and(const IVEC_NAME &a, const IVEC_NAME &b) {
+    return _mm256_and_si256(a.val_, b.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME masku_compress(const BVEC_NAME &mask, 
+					     const IVEC_NAME &b) {
+    return to(FVEC_SUFFIX(_mm256_compress_)(mask.val_, from(b.val_)));
+  }
+  VEC_INLINE static IVEC_NAME mask_expand(
+      const IVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &b
+  ) {
+    FVEC_VEC_T ret = FVEC_SUFFIX(_mm256_expand_)(mask.val_, from(b.val_));
+    ret = FVEC_SUFFIX(_mm256_and_)(mask.val_, ret);
+    ret = FVEC_SUFFIX(_mm256_or_)(ret, FVEC_SUFFIX(_mm256_andnot_)
+				    (mask.val_, from(src.val_)));
+    return to(ret);
+  }
+
+  VEC_INLINE static void store(int * dest, const IVEC_NAME &src) {
+    _mm256_store_si256((__m256i*)dest, src.val_);
+#   if FVEC_LEN==4
+    dest[1] = dest[2];
+    dest[2] = dest[4];
+    dest[3] = dest[6];
+#   endif
+  }
+
+  VEC_INLINE static int at(const IVEC_NAME &a, int b) {
+    int data[8] __attribute__((aligned(32)));
+    store(data, a);
+    return data[b];
+  }
+
+  VEC_INLINE static void print(const char * str, const IVEC_NAME &a) {
+    int data[8] __attribute__((aligned(32)));
+    store(data, a);
+    printf("%s:", str);
+    for (int i = 0; i < FVEC_LEN; i++) {
+      printf(" %d", data[i]);
+    }
+    printf("\n");
+  }
+
+  VEC_INLINE static IVEC_NAME maskz_loadu(const BVEC_NAME &mask, 
+					  const int * src) {
+    FVEC_VEC_T mask_val = mask.val_;
+#   if FVEC_LEN==4
+#    ifdef __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 2, 4, 6, 0, 0, 0, 0};
+    __m256 m = _mm256_castpd_ps(mask_val);
+    m = _mm256_permutevar8x32_ps(m, _mm256_load_si256((__m256i*)mask_shuffle));
+    __m128i ret = _mm_maskload_epi32(src, 
+       _mm256_castsi256_si128(_mm256_castps_si256(m)));
+    static const unsigned int load_shuffle[8] __attribute__((aligned(32))) =
+      {0, 0, 1, 1, 2, 2, 3, 3};
+    return _mm256_permutevar8x32_epi32(_mm256_castsi128_si256(ret), 
+      _mm256_load_si256((__m256i*)load_shuffle));
+#    else
+    int dest[8] __attribute__((aligned(32))) = {0};
+    int mask_buf[8] __attribute__((aligned(32)));
+    _mm256_store_pd((double*) mask_buf, mask.val_);
+    for (int i = 0; i < 4; i++) {
+      if (mask_buf[2*i]) {
+        int val = src[i];
+        dest[2*i+0] = val;
+        dest[2*i+1] = val;
+      }
+    }
+    return _mm256_load_si256((__m256i*) dest);
+#    endif
+#   else
+    return _mm256_maskload_epi32(src, to(mask_val));
+#   endif
+  }
+
+  VEC_INLINE static IVEC_NAME mask_gather(
+      const IVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx, 
+      const int * mem, const int scale
+  ) {
+    assert(scale == sizeof(int));
+    return _mm256_mask_i32gather_epi32(src.val_, mem, idx.val_, to(mask.val_), 
+				       sizeof(int));
+  }
+
+  VEC_INLINE static void mask_compressstore(const BVEC_NAME &mask, int * dest,
+					    const IVEC_NAME &src) {
+    int buf[8] __attribute__((aligned(64)));
+    const int stride = FVEC_LEN==4 ? 2 : 1;
+    _mm256_store_si256((__m256i*)buf, src.val_);
+    int mask_val = FVEC_SUFFIX(_mm256_movemask_)(mask.val_);
+    int k = 0;
+    #pragma unroll
+    for (int i = 0; i < FVEC_LEN; i++) {
+      if (mask_val & (1 << i))
+        dest[k++] = buf[stride*i];
+    }
+  }
+
+  VEC_INLINE static IVEC_NAME set1(int i) {
+    return _mm256_set1_epi32(i);
+  }
+  VEC_INLINE static IVEC_NAME setzero() {
+    return _mm256_setzero_si256();
+  }
+  VEC_INLINE static IVEC_NAME undefined() {
+    return _mm256_undefined_si256();
+  }
+
+  VEC_INLINE IVEC_NAME operator +(const IVEC_NAME &b) const {
+    return _mm256_add_epi32(this->val_, b.val_);
+  }
+};
+
+class FVEC_NAME {
+  friend class AVEC_NAME;
+#if FVEC_LEN==8
+  friend class avec8pd;
+#endif
+  FVEC_VEC_T val_;
+  VEC_INLINE FVEC_NAME(const FVEC_VEC_T &v) : val_(v) {}
+public:
+  static const int VL = FVEC_LEN;
+# if defined(__AVX2__) || defined(__MIC__) || defined(__AVX512F__)
+  VEC_INLINE static bool fast_compress() { return true; }
+# else
+  VEC_INLINE static bool fast_compress() { return false; }
+# endif
+  VEC_INLINE FVEC_NAME() {}
+  VEC_INLINE static FVEC_SCAL_T at(const FVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    FVEC_SCAL_T data[FVEC_LEN] __attribute__((aligned(64)));
+    FVEC_SUFFIX(_mm256_store_)(data, a.val_);
+    return data[i];
+  }
+
+  #define FVEC_MASK_BINFN_B(the_name, the_imm)				\
+    VEC_INLINE static BVEC_NAME the_name(const FVEC_NAME &a,		\
+					 const FVEC_NAME &b) {		\
+      return FVEC_SUFFIX(_mm256_cmp_)(a.val_, b.val_, the_imm);         \
+    }									\
+    VEC_INLINE static BVEC_NAME mask_##the_name(                        \
+        const BVEC_NAME &mask,                                          \
+        const FVEC_NAME &a, const FVEC_NAME &b                          \
+    ) {                                                                 \
+      BVEC_NAME ret = FVEC_SUFFIX(_mm256_cmp_)(                         \
+        a.val_, b.val_, the_imm);                                       \
+      return mask & ret;						\
+    }
+  FVEC_MASK_BINFN_B(cmple, _CMP_LE_OS)
+  FVEC_MASK_BINFN_B(cmplt, _CMP_LT_OS)
+  FVEC_MASK_BINFN_B(cmpneq, _CMP_NEQ_UQ)
+  FVEC_MASK_BINFN_B(cmpnle, _CMP_NLE_US)
+  FVEC_MASK_BINFN_B(cmpnlt, _CMP_NLT_US)
+  #undef FVEC_MASK_BINFN_B
+
+  VEC_INLINE static __m256d _mm256_recip_pd(__m256d a) {
+    __m256d c_1 = _mm256_set1_pd(1);
+    return _mm256_div_pd(c_1, a);
+  }
+  VEC_INLINE static __m256 _mm256_recip_ps(__m256 a) {
+    return _mm256_rcp_ps(a);
+  }
+  VEC_INLINE static __m256d _mm256_abs_pd(__m256d a) {
+    const unsigned long long abs_mask = 0x7FFFFFFFFFFFFFFF;
+    const unsigned long long abs_full[8] =
+        {abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, 
+	   abs_mask};
+    return _mm256_and_pd(_mm256_load_pd((double*)abs_full), a);
+  }
+  VEC_INLINE static __m256 _mm256_abs_ps(__m256 a) {
+    const unsigned long long abs_mask = 0x7FFFFFFF;
+    const unsigned long long abs_full[16] =
+        {abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, 
+	   abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, 
+	   abs_mask, abs_mask, abs_mask};
+    return _mm256_and_ps(_mm256_load_ps((float*)abs_full), a);
+  }
+
+  #define FVEC_UNFN_F(the_name)                                      \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a) {       \
+      return FVEC_SUFFIX(_mm256_##the_name##_)(a.val_);              \
+    }
+  FVEC_UNFN_F(abs)
+  FVEC_UNFN_F(exp)
+  FVEC_UNFN_F(invsqrt)
+  FVEC_UNFN_F(recip)
+  FVEC_UNFN_F(sqrt)
+  #undef FVEC_UNFN_F
+
+  VEC_INLINE static FVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const FVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm256_blendv_)(a.val_, b.val_, mask.val_);
+  }
+  #define FVEC_MASK_UNFN_F(the_name)                                 \
+    VEC_INLINE static FVEC_NAME mask_##the_name(                     \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a                                           \
+    ) {                                                              \
+      FVEC_NAME ret = FVEC_SUFFIX(_mm256_##the_name##_)(             \
+							a.val_);     \
+      return mask_blend(mask, src, ret);			     \
+    }
+  FVEC_MASK_UNFN_F(cos)
+  FVEC_MASK_UNFN_F(recip)
+  FVEC_MASK_UNFN_F(sqrt)
+  #undef FVEC_MASK_UNFN_F
+
+  #define FVEC_BINFN_F(the_name)                                     \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a,         \
+                                         const FVEC_NAME &b) {	     \
+      return FVEC_SUFFIX(_mm256_##the_name##_)(a.val_, b.val_);	     \
+    }
+  FVEC_BINFN_F(max)
+  FVEC_BINFN_F(min)
+  #undef FVEC_BINFN_F
+
+  #define FVEC_MASK_BINFN_F(the_name)                                \
+    VEC_INLINE static FVEC_NAME mask_##the_name(	             \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a, const FVEC_NAME &b                       \
+    ) {                                                              \
+      FVEC_NAME ret = FVEC_SUFFIX(_mm256_##the_name##_)(             \
+        a.val_, b.val_);                                             \
+      return mask_blend(mask, src, ret);                             \
+    }
+  FVEC_MASK_BINFN_F(add)
+  FVEC_MASK_BINFN_F(div)
+  FVEC_MASK_BINFN_F(mul)
+  FVEC_MASK_BINFN_F(sub)
+  #undef FVEC_MASK_BINFN_F
+
+  VEC_INLINE static FVEC_NAME mask_expand(
+      const FVEC_NAME &src, const BVEC_NAME &mask, const FVEC_NAME &b
+  ) {
+    FVEC_VEC_T ret = FVEC_SUFFIX(_mm256_expand_)(mask.val_, b.val_);
+    ret = FVEC_SUFFIX(_mm256_and_)(mask.val_, ret);
+    ret = FVEC_SUFFIX(_mm256_or_)(ret, FVEC_SUFFIX(_mm256_andnot_)
+      (mask.val_, src.val_));
+    return ret;
+  }
+  VEC_INLINE static FVEC_NAME masku_compress(
+      const BVEC_NAME &mask, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm256_compress_)(mask.val_, b.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME set1(const FVEC_SCAL_T &a) {
+    return FVEC_SUFFIX(_mm256_set1_)(a);
+  }
+  VEC_INLINE static FVEC_NAME setzero() {
+    return FVEC_SUFFIX(_mm256_setzero_)();
+  }
+  VEC_INLINE static FVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm256_undefined_)();
+  }
+
+  VEC_INLINE static FVEC_NAME load(const FVEC_SCAL_T *mem) {
+    return FVEC_SUFFIX(_mm256_load_)(mem);
+  }
+  VEC_INLINE static void store(FVEC_SCAL_T * dest, const FVEC_NAME &a) {
+    FVEC_SUFFIX(_mm256_store_)(dest, a.val_);
+  }
+
+
+  VEC_INLINE static FVEC_NAME gather(const IVEC_NAME &idx, 
+    const FVEC_SCAL_T * mem, const int scale) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==4
+#    ifdef __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 2, 4, 6, 0, 0, 0, 0};
+    __m256i m = _mm256_permutevar8x32_epi32(idx.val_, 
+      _mm256_load_si256((__m256i*)mask_shuffle));
+    __m128i idx_short = _mm256_castsi256_si128(m);
+    return FVEC_SUFFIX(_mm256_i32gather_)(mem, idx_short, sizeof(FVEC_SCAL_T));
+#    else
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+    double dest[4] __attribute__((aligned(32)));
+    for (int i = 0; i < 4; i++) {
+      dest[i] = mem[idx_buf[2*i]];
+    }
+    return _mm256_load_pd(dest);
+#    endif
+#   else
+    return FVEC_SUFFIX(_mm256_i32gather_)(mem, idx.val_, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+  VEC_INLINE static FVEC_NAME mask_gather(
+      const FVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==4
+#    ifdef __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 2, 4, 6, 0, 0, 0, 0};
+    __m256i m = _mm256_permutevar8x32_epi32(idx.val_, 
+      _mm256_load_si256((__m256i*)mask_shuffle));
+    __m128i idx_short = _mm256_castsi256_si128(m);
+    return FVEC_SUFFIX(_mm256_mask_i32gather_)(src.val_, mem, idx_short, 
+      mask.val_, sizeof(FVEC_SCAL_T));
+#    else
+    int idx_buf[8] __attribute__((aligned(32)));
+    int mask_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+    _mm256_store_pd((double*) mask_buf, mask.val_);
+    double dest[4] __attribute__((aligned(32)));
+    _mm256_store_pd((double*) dest, src.val_);
+    for (int i = 0; i < 4; i++) {
+      if (mask_buf[2*i])
+        dest[i] = mem[idx_buf[2*i]];
+    }
+    return _mm256_load_pd(dest);
+#    endif
+#   else
+    return FVEC_SUFFIX(_mm256_mask_i32gather_)(src.val_, mem, idx.val_, 
+      mask.val_, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+
+  VEC_INLINE static void gather_4_adjacent(const IVEC_NAME &idx, 
+      const FVEC_SCAL_T * mem, const int scale, FVEC_NAME * out_0, 
+      FVEC_NAME * out_1, FVEC_NAME * out_2, FVEC_NAME * out_3) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+#   if FVEC_LEN==4
+    __m256d a0 = _mm256_load_pd(&mem[idx_buf[0]]);
+    __m256d a1 = _mm256_load_pd(&mem[idx_buf[2]]);
+    __m256d a2 = _mm256_load_pd(&mem[idx_buf[4]]);
+    __m256d a3 = _mm256_load_pd(&mem[idx_buf[6]]);
+    __m256d b0 = _mm256_unpacklo_pd(a0, a1);
+    __m256d b1 = _mm256_unpackhi_pd(a0, a1);
+    __m256d b2 = _mm256_unpacklo_pd(a2, a3);
+    __m256d b3 = _mm256_unpackhi_pd(a2, a3);
+    *out_0 = _mm256_permute2f128_pd(b0, b2, 0x20);
+    *out_1 = _mm256_permute2f128_pd(b1, b3, 0x20);
+    *out_2 = _mm256_permute2f128_pd(b0, b2, 0x31);
+    *out_3 = _mm256_permute2f128_pd(b1, b3, 0x31);
+#   else
+    const float *e0 = &mem[idx_buf[0]];
+    const float *e1 = &mem[idx_buf[1]];
+    const float *e2 = &mem[idx_buf[2]];
+    const float *e3 = &mem[idx_buf[3]];
+    const float *e4 = &mem[idx_buf[4]];
+    const float *e5 = &mem[idx_buf[5]];
+    const float *e6 = &mem[idx_buf[6]];
+    const float *e7 = &mem[idx_buf[7]];
+    __m256 a0 = _mm256_loadu2_m128(e4, e0);
+    __m256 a1 = _mm256_loadu2_m128(e5, e1);
+    __m256 b0 = _mm256_unpacklo_ps(a0, a1);
+    __m256 b1 = _mm256_unpackhi_ps(a0, a1);
+    __m256 a2 = _mm256_loadu2_m128(e6, e2);
+    __m256 a3 = _mm256_loadu2_m128(e7, e3);
+    __m256 b2 = _mm256_unpacklo_ps(a2, a3);
+    __m256 b3 = _mm256_unpackhi_ps(a2, a3);
+    *out_0 = _mm256_shuffle_ps(b0, b2, 0x44);
+    *out_1 = _mm256_shuffle_ps(b0, b2, 0xEE);
+    *out_2 = _mm256_shuffle_ps(b1, b3, 0x44);
+    *out_3 = _mm256_shuffle_ps(b1, b3, 0xEE);
+#   endif
+  }
+  VEC_INLINE static void gather_3_adjacent(const IVEC_NAME &idx, 
+					   const FVEC_SCAL_T * mem, 
+					   const int scale, 
+					   FVEC_NAME * out_0, 
+					   FVEC_NAME * out_1, 
+					   FVEC_NAME * out_2) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    FVEC_NAME tmp_3;
+    gather_4_adjacent(idx, mem, scale, out_0, out_1, out_2, &tmp_3);
+  }
+
+  VEC_INLINE static double _mm256_reduce_add_pd(__m256d a) {
+    __m256d t1 = _mm256_hadd_pd(a, a);
+    __m128d t2 = _mm256_extractf128_pd(t1, 1);
+    __m128d t3 = _mm256_castpd256_pd128(t1);
+    return _mm_cvtsd_f64(_mm_add_pd(t2, t3));
+  }
+
+  VEC_INLINE static float _mm256_reduce_add_ps(__m256 a) {
+    __m256 t1 = _mm256_hadd_ps(a, a);
+    __m128 t2 = _mm256_extractf128_ps(t1, 1);
+    __m128 t3 = _mm256_castps256_ps128(t1);
+    __m128 t4 = _mm_add_ps(t2, t3);
+    __m128 t5 = _mm_permute_ps(t4, 0x1B); // 0x1B = reverse
+    return _mm_cvtss_f32(_mm_add_ps(t4, t5));
+  }
+
+  VEC_INLINE static FVEC_SCAL_T reduce_add(const FVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm256_reduce_add_)(a.val_);
+  }
+  VEC_INLINE static FVEC_SCAL_T mask_reduce_add(const BVEC_NAME &mask, 
+						const FVEC_NAME &a) {
+    return reduce_add(FVEC_SUFFIX(_mm256_and_)(mask.val_, a.val_));
+  }
+
+  VEC_INLINE static IVEC_NAME unpackloepi32(const FVEC_NAME &a) {
+#   if FVEC_LEN==4
+#    if __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 0, 2, 2, 4, 4, 6, 6};
+    __m256 m = _mm256_permutevar8x32_ps(_mm256_castpd_ps(a.val_),
+      _mm256_load_si256((__m256i*)mask_shuffle));
+    return _mm256_castps_si256(m);
+#    else
+    __m128i a_lo = _mm256_castsi256_si128(_mm256_castpd_si256(a.val_));
+    __m128i a_hi = _mm256_extractf128_si256(_mm256_castpd_si256(a.val_), 1);
+    __m128i c_lo = _mm_shuffle_epi32(a_lo, 0xA0); /*1010 0000*/
+    __m128i c_hi = _mm_shuffle_epi32(a_hi, 0xA0);
+    __m256i ret = _mm256_setr_m128i(c_lo, c_hi);
+    return ret;
+#    endif
+#   else
+    return _mm256_castps_si256(a.val_);
+#   endif
+  }
+
+  VEC_INLINE static FVEC_NAME mask_sincos(
+      FVEC_NAME * cos, const FVEC_NAME &src_a, const FVEC_NAME &src_b,
+      const BVEC_NAME &mask, const FVEC_NAME &arg
+  ) {
+    FVEC_VEC_T c, s = FVEC_SUFFIX(_mm256_sincos_)(&c, arg.val_);
+    *cos = mask_blend(mask, src_b, c);
+    return mask_blend(mask, src_a, s);
+  }
+
+  #define FVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline FVEC_NAME operator the_sym(const FVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm256_##the_name##_)(this->val_, b.val_);            \
+  }
+  FVEC_BINOP(+, add)
+  FVEC_BINOP(-, sub)
+  FVEC_BINOP(*, mul)
+  FVEC_BINOP(/, div)
+  #undef FVEC_BINOP
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    /* NOP */
+  }
+};
+
+class AVEC_NAME {
+  friend class avec8pd;
+  FVEC_VEC_T val_;
+  VEC_INLINE AVEC_NAME(const FVEC_VEC_T &a) : val_(a) {}
+public:
+  VEC_INLINE AVEC_NAME(const FVEC_NAME &a) : val_(a.val_) {}
+  VEC_INLINE static AVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm256_undefined_)();
+  }
+  VEC_INLINE static AVEC_NAME mask_gather(
+      const AVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    return FVEC_NAME::mask_gather(src.val_, mask, idx, mem, scale);
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      FVEC_SCAL_T * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const AVEC_NAME &a, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    for (int l = 0; l < FVEC_NAME::VL; l++) {
+      if (BVEC_NAME::test_at(mask, l))
+        mem[IVEC_NAME::at(idx, l)] = FVEC_NAME::at(a.val_, l);
+    }
+  }
+
+  #define AVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline AVEC_NAME operator the_sym(const AVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm256_##the_name##_)(this->val_, b.val_);            \
+  }
+  AVEC_BINOP(-, sub)
+  #undef AVEC_BINOP
+};
+
+#if FVEC_LEN==8
+class avec8pd {
+  __m256d lo_, hi_;
+  VEC_INLINE avec8pd(const __m256d &lo, const __m256d &hi) : lo_(lo), hi_(hi) {}
+  VEC_INLINE static __m128 get_ps_hi(__m256 a) {
+    return _mm256_extractf128_ps(a, 1);
+  }
+  VEC_INLINE static __m128 get_ps_lo(__m256 a) {
+    return _mm256_castps256_ps128(a);
+  }
+  VEC_INLINE static __m128i get_si_hi(__m256i a) {
+    return _mm_castps_si128(get_ps_hi(_mm256_castsi256_ps(a)));
+  }
+  VEC_INLINE static __m128i get_si_lo(__m256i a) {
+    return _mm_castps_si128(get_ps_lo(_mm256_castsi256_ps(a)));
+  }
+public:
+  VEC_INLINE avec8pd(const FVEC_NAME &a) {
+    lo_ = _mm256_cvtps_pd(get_ps_lo(a.val_));
+    hi_ = _mm256_cvtps_pd(get_ps_hi(a.val_));
+  }
+  VEC_INLINE static avec8pd undefined() {
+    return avec8pd(_mm256_undefined_pd(), _mm256_undefined_pd());
+  }
+  VEC_INLINE static avec8pd mask_gather(
+      const avec8pd &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const double * mem, const int scale
+  ) {
+#   ifndef __AVX2__
+    assert(scale == sizeof(double));
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+    int mask_val = _mm256_movemask_ps(mask.val_);
+    double ret_buf[8] __attribute__((aligned(32)));
+    _mm256_store_pd(&ret_buf[0], src.lo_);
+    _mm256_store_pd(&ret_buf[4], src.hi_);
+    for (int i = 0; i < 8; i++) {
+      if (mask_val & (1 << i)) {
+        ret_buf[i] = mem[idx_buf[i]];
+      }
+    }
+    __m256d lo = _mm256_load_pd(&ret_buf[0]);
+    __m256d hi = _mm256_load_pd(&ret_buf[4]);
+#   else
+    static const unsigned int lo_shuffle[8] __attribute__((aligned(32))) =
+      {0, 0, 1, 1, 2, 2, 3, 3};
+    static const unsigned int hi_shuffle[8] __attribute__((aligned(32))) =
+      {4, 4, 5, 5, 6, 6, 7, 7};
+    __m256d lo_mask = _mm256_castps_pd(_mm256_permutevar8x32_ps(mask.val_,
+      _mm256_load_si256((__m256i*) lo_shuffle)));
+    __m256d hi_mask = _mm256_castps_pd(_mm256_permutevar8x32_ps(mask.val_, 
+      _mm256_load_si256((__m256i*) hi_shuffle)));
+    __m256d lo = _mm256_mask_i32gather_pd(src.lo_, mem, get_si_lo(idx.val_), 
+					  lo_mask, sizeof(double));
+    __m256d hi = _mm256_mask_i32gather_pd(src.hi_, mem, get_si_hi(idx.val_), 
+					  hi_mask, sizeof(double));
+#   endif
+    return avec8pd(lo, hi);
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      double * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const avec8pd &a, const int scale
+  ) {
+    assert(scale == sizeof(double));
+    double a_buf[8] __attribute__((aligned(32)));
+    _mm256_store_pd(a_buf, a.lo_);
+    _mm256_store_pd(&a_buf[4], a.hi_);
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*)idx_buf, idx.val_);
+    int mask_val = _mm256_movemask_ps(mask.val_);
+    for (int i = 0; i < 8; i++) {
+      if (mask_val & (1 << i))
+        mem[idx_buf[i]] = a_buf[i];
+    }
+  }
+
+  #define AVEC2_BINOP(the_sym, the_name)                                    \
+    VEC_INLINE inline avec8pd operator the_sym(const avec8pd &b) const {    \
+    __m256d lo = _mm256_##the_name##_pd(this->lo_, b.lo_);                  \
+    __m256d hi = _mm256_##the_name##_pd(this->hi_, b.hi_);                  \
+    return avec8pd(lo, hi);                                                 \
+  }
+  AVEC2_BINOP(-, sub)
+};
+#endif
+
+}
+
+
+#ifdef FVEC_FIRST_PASS
+
+template
+struct intr_types;
+
+template<>
+struct intr_types {
+  typedef mm256::fvec4pd fvec;
+  typedef mm256::ivec4 ivec;
+  typedef mm256::bvec4 bvec;
+  typedef mm256::avec4pd avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm256::fvec8ps fvec;
+  typedef mm256::ivec8 ivec;
+  typedef mm256::bvec8 bvec;
+  typedef mm256::avec8ps avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm256::fvec8ps fvec;
+  typedef mm256::ivec8 ivec;
+  typedef mm256::bvec8 bvec;
+  typedef mm256::avec8pd avec;
+};
+
+#endif
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_FIRST_PASS
+#  include "intel_intrinsics_airebo.h"
+#endif
+
+#endif
+
+#ifdef LMP_INTEL_AIREBO_SCALAR
+
+#include 
+#include 
+#include 
+
+#define VEC_INLINE __attribute__((always_inline))
+
+template
+struct intr_types {
+
+class fvec;
+class ivec;
+class avec;
+class bvec {
+  friend class fvec;
+  friend class ivec;
+  friend class avec;
+  bool val_;
+  VEC_INLINE bvec(const bool &v) : val_(v) {}
+public:
+  VEC_INLINE bvec() {}
+  VEC_INLINE static bvec kand(const bvec &a, const bvec &b) {
+    return a.val_ && b.val_;
+  }
+  VEC_INLINE static bvec kandn(const bvec &a, const bvec &b) {
+    return (! a.val_) && b.val_;
+  }
+  VEC_INLINE static bvec knot(const bvec &a) {
+    return ! a.val_;
+  }
+  VEC_INLINE static int kortestz(const bvec &a, const bvec &b) {
+    return (! a.val_) && (! b.val_) ? true : false;
+  }
+  VEC_INLINE static bvec masku_compress(const bvec &mask, const bvec &a) {
+    return mask.val_ ? a.val_ : false;
+  }
+  VEC_INLINE static bvec mask_expand(const bvec &src, const bvec &mask, 
+				     const bvec &a) {
+    return mask.val_ ? a.val_ : src.val_;
+  }
+  VEC_INLINE static bvec full() {
+    return true;
+  }
+  VEC_INLINE static bvec empty() {
+    return false;
+  }
+  VEC_INLINE static bvec only(int n) {
+    return n == 1 ? true : false;
+  }
+  VEC_INLINE static bvec after(int n) {
+    return n == 0 ? true : false;
+  }
+  VEC_INLINE static bvec onlyafter(int only, int after) {
+    return after == 0 && only == 1 ? true : false;
+  }
+  VEC_INLINE static int popcnt(const bvec &a) {
+    return static_cast(a.val_);
+  }
+  VEC_INLINE static bool test_all_unset(const bvec &a) {
+    return kortestz(a, a);
+  }
+  VEC_INLINE static bool test_any_set(const bvec &a) {
+    return ! test_all_unset(a);
+  }
+  VEC_INLINE static bool test_at(const bvec &a, int i) {
+    assert(i < 1);
+    return a.val_;
+  }
+  VEC_INLINE bvec operator &(const bvec &b) const {
+    return val_ && b.val_;
+  }
+  VEC_INLINE bvec operator |(const bvec &b) const {
+    return val_ || b.val_;
+  }
+  VEC_INLINE bvec operator ~() const {
+    return ! val_;
+  }
+};
+
+class ivec {
+  friend class fvec;
+  friend class avec;
+  int val_;
+  VEC_INLINE ivec(const int &v) : val_(v) {}
+public:
+  static const int VL = 1;
+  VEC_INLINE ivec() {}
+
+  #define IVEC_MASK_BINFN_B(the_name, the_op)                        \
+    VEC_INLINE static bvec the_name(const ivec &a, const ivec &b) {  \
+      return a.val_ the_op b.val_;                                   \
+    }                                                                \
+    VEC_INLINE static bvec mask_##the_name(                          \
+        const bvec &mask,                                            \
+        const ivec &a, const ivec &b                                 \
+    ) {                                                              \
+      return mask.val_ && (a.val_ the_op b.val_);                    \
+                                                                     \
+    }
+  IVEC_MASK_BINFN_B(cmpeq, ==)
+  IVEC_MASK_BINFN_B(cmplt, <)
+  IVEC_MASK_BINFN_B(cmpneq, !=)
+  IVEC_MASK_BINFN_B(cmpgt, >)
+
+  #define IVEC_MASK_BINFN_I(the_name, the_op)                        \
+    VEC_INLINE static ivec mask_##the_name(                          \
+        const ivec &src, const bvec &mask,                           \
+        const ivec &a, const ivec &b                                 \
+    ) {                                                              \
+      return mask.val_ ? a.val_ the_op b.val_ : src.val_;            \
+    }
+  IVEC_MASK_BINFN_I(add, +)
+  VEC_INLINE static ivec mask_blend(
+      const bvec &mask, const ivec &a, const ivec &b
+  ) {
+    return mask.val_ ? b.val_ : a.val_;
+  }
+
+  #define IVEC_BINFN_I(the_name, the_op)                             \
+    VEC_INLINE static ivec the_name(const ivec &a, const ivec &b) {  \
+      return a.val_ the_op b.val_;                                   \
+    }
+  IVEC_BINFN_I(mullo, *)
+  IVEC_BINFN_I(srlv, >>)
+  VEC_INLINE static ivec the_and(const ivec &a, const ivec &b) {
+    return a.val_ & b.val_;
+  }
+
+  VEC_INLINE static ivec mask_expand(
+      const ivec &src, const bvec &a, const ivec &b
+  ) {
+    return a.val_ ? b.val_ : src.val_;
+  }
+  VEC_INLINE static ivec masku_compress(
+      const bvec &a, const ivec &b
+  ) {
+    return a.val_ ? b.val_ : 0;
+  }
+
+  VEC_INLINE static int at(const ivec &a, int b) {
+    assert(b == 0);
+    return a.val_;
+  }
+
+  VEC_INLINE static ivec load(const int * src) {
+    return *src;
+  }
+  VEC_INLINE static ivec mask_loadu(const bvec &mask, const int * src) {
+    return mask.val_ ? *src : 0xDEAD;
+  }
+  VEC_INLINE static ivec maskz_loadu(const bvec &mask, const int * src) {
+    return mask.val_ ? *src : 0;
+  }
+  VEC_INLINE static void mask_storeu(const bvec &mask, int * dest, 
+    const ivec &src) {
+    if (mask.val_) *dest = src.val_;
+  }
+  VEC_INLINE static void store(int * dest, const ivec &src) {
+    *dest = src.val_;
+  }
+
+  VEC_INLINE static ivec mask_gather(
+      const ivec &src, const bvec &mask, const ivec &idx, const int * mem, 
+	const int scale
+  ) {
+    return mask.val_ ? *reinterpret_cast
+      (reinterpret_cast(mem) + scale * idx.val_) : src.val_;
+  }
+  VEC_INLINE static void mask_i32scatter(
+      int * mem, const bvec &mask, const ivec &idx, const ivec &a, 
+	const int scale
+  ) {
+    if (mask.val_) *reinterpret_cast(reinterpret_cast(mem) + 
+      scale * idx.val_) = a.val_;
+  }
+
+  VEC_INLINE static void mask_compressstore(const bvec &mask, int * dest, 
+      const ivec &src) {
+    if (mask.val_) *dest = src.val_;
+  }
+
+  VEC_INLINE static ivec set(
+      int i15, int i14, int i13, int i12, int i11, int i10, int i9, int i8,
+      int i7, int i6, int i5, int i4, int i3, int i2, int i1, int i0
+  ) {
+    return i0;
+  }
+  VEC_INLINE static ivec set1(int i) {
+    return i;
+  }
+  VEC_INLINE static ivec setzero() {
+    return 0;
+  }
+  VEC_INLINE static ivec undefined() {
+    return 0xDEAD;
+  }
+
+  VEC_INLINE ivec operator +(const ivec &b) const {
+    return val_ + b.val_;
+  }
+};
+
+class fvec {
+  friend class avec;
+  flt_t val_;
+  VEC_INLINE fvec(const flt_t &v) : val_(v) {}
+public:
+  static const int VL = 1;
+  VEC_INLINE fvec() {}
+  VEC_INLINE static flt_t at(const fvec &a, int i) {
+    assert(i < 1);
+    return a.val_;
+  }
+  VEC_INLINE static bool fast_compress() { return false; }
+
+  #define FVEC_MASK_BINFN_B(the_name, the_op)                        \
+    VEC_INLINE static bvec the_name(const fvec &a, const fvec &b) {  \
+      return a.val_ the_op b.val_;                                   \
+    }                                                                \
+    VEC_INLINE static bvec mask_##the_name(                          \
+        const bvec &mask,                                            \
+        const fvec &a, const fvec &b                                 \
+    ) {                                                              \
+      return mask.val_ && (a.val_ the_op b.val_);                    \
+    }
+  FVEC_MASK_BINFN_B(cmple, <=)
+  FVEC_MASK_BINFN_B(cmplt, <)
+  FVEC_MASK_BINFN_B(cmpneq, !=)
+  FVEC_MASK_BINFN_B(cmpnle, >)
+  FVEC_MASK_BINFN_B(cmpnlt, >=)
+
+  #define FVEC_UNFN_F(the_name, the_fn)                              \
+    VEC_INLINE static fvec the_name(const fvec &a) {                 \
+      return the_fn(a.val_);                                         \
+    }
+  FVEC_UNFN_F(abs, fabs)
+  FVEC_UNFN_F(exp, ::exp)
+  FVEC_UNFN_F(invsqrt, 1/std::sqrt)
+  FVEC_UNFN_F(recip, 1/)
+  FVEC_UNFN_F(sqrt, std::sqrt)
+
+  #define FVEC_MASK_UNFN_F(the_name, the_fn)                         \
+    VEC_INLINE static fvec mask_##the_name(                          \
+        const fvec &src, const bvec &mask,                           \
+        const fvec &a                                                \
+    ) {                                                              \
+      return mask.val_ ? the_fn(a.val_) : src.val_;                  \
+    }
+  FVEC_MASK_UNFN_F(cos, std::cos)
+  FVEC_MASK_UNFN_F(recip, 1/)
+  FVEC_MASK_UNFN_F(sqrt, std::sqrt)
+
+  #define FVEC_BINFN_F(the_name, the_fn)                             \
+    VEC_INLINE static fvec the_name(const fvec &a, const fvec &b) {  \
+      return the_fn(a.val_, b.val_);                                 \
+    }
+  FVEC_BINFN_F(max, ::fmax)
+  FVEC_BINFN_F(min, ::fmin)
+
+  #define FVEC_MASK_BINFN_F(the_name, the_op)                        \
+    VEC_INLINE static fvec mask_##the_name(                          \
+        const fvec &src, const bvec &mask,                           \
+        const fvec &a, const fvec &b                                 \
+    ) {                                                              \
+      return mask.val_ ? a.val_ the_op b.val_ : src.val_;            \
+    }
+  FVEC_MASK_BINFN_F(add, +)
+  FVEC_MASK_BINFN_F(div, /)
+  FVEC_MASK_BINFN_F(mul, *)
+  FVEC_MASK_BINFN_F(sub, -)
+  VEC_INLINE static fvec mask_blend(
+      const bvec &mask, const fvec &a, const fvec &b
+  ) {
+    return mask.val_ ? b.val_ : a.val_;
+  }
+
+  VEC_INLINE static fvec mask_expand(
+      const fvec &src, const bvec &a, const fvec &b
+  ) {
+    return a.val_ ? b.val_ : src.val_;
+  }
+  VEC_INLINE static fvec masku_compress(
+      const bvec &a, const fvec &b
+  ) {
+    return a.val_ ? b.val_ : 0;
+  }
+
+  VEC_INLINE static fvec set1(const flt_t &a) {
+    return a;
+  }
+  VEC_INLINE static fvec setzero() {
+    return 0;
+  }
+  VEC_INLINE static fvec undefined() {
+    return 1337.1337;
+  }
+
+  VEC_INLINE static fvec load(const flt_t *mem) {
+    return *mem;
+  }
+  VEC_INLINE static void mask_storeu(const bvec &mask, flt_t * dest, 
+				     const fvec &a) {
+    if (mask.val_) *dest = a.val_;
+  }
+  VEC_INLINE static void store(flt_t * dest, const fvec &a) {
+    *dest = a.val_;
+  }
+
+  VEC_INLINE static fvec gather(const ivec &idx, const flt_t * mem, 
+				const int scale) {
+    return *reinterpret_cast(reinterpret_cast(mem) +
+      scale * idx.val_);
+  }
+  VEC_INLINE static fvec mask_gather(
+      const fvec &src, const bvec &mask, const ivec &idx,
+      const flt_t * mem, const int scale
+  ) {
+    return mask.val_ ? *reinterpret_cast
+      (reinterpret_cast(mem) + scale * idx.val_) : src.val_;
+  }
+
+  VEC_INLINE static void gather_3_adjacent(const ivec &idx, const flt_t * mem,
+					   const int scale, fvec * out_0, 
+					   fvec * out_1, fvec * out_2) {
+    assert(scale == sizeof(flt_t));
+    *out_0 = gather(idx, mem + 0, scale);
+    *out_1 = gather(idx, mem + 1, scale);
+    *out_2 = gather(idx, mem + 2, scale);
+  }
+  VEC_INLINE static void gather_4_adjacent(const ivec &idx, const flt_t * mem,
+					   const int scale, fvec * out_0, 
+					   fvec * out_1, fvec * out_2, 
+					   fvec * out_3) {
+    assert(scale == sizeof(flt_t));
+    *out_0 = gather(idx, mem + 0, scale);
+    *out_1 = gather(idx, mem + 1, scale);
+    *out_2 = gather(idx, mem + 2, scale);
+    *out_3 = gather(idx, mem + 3, scale);
+  }
+
+  VEC_INLINE static flt_t mask_reduce_add(const bvec &mask, const fvec &a) {
+    return mask.val_ ? a.val_ : 0;
+  }
+  VEC_INLINE static flt_t reduce_add(const fvec &a) {
+    return a.val_;
+  }
+
+  VEC_INLINE static ivec unpackloepi32(const fvec &a) {
+    return reinterpret_cast(&a.val_)[0];
+  }
+
+  VEC_INLINE static fvec mask_sincos(
+      fvec * cos_out, const fvec &src_a, const fvec &src_b,
+      const bvec &mask, const fvec &arg
+  ) {
+    cos_out->val_ = mask.val_ ? ::cos(arg.val_) : src_b.val_;
+    return mask.val_ ? ::sin(arg.val_) : src_a.val_;
+  }
+
+  #define FVEC_BINOP(the_sym, the_name)                              \
+    VEC_INLINE inline fvec operator the_sym(const fvec &b) const {   \
+    return this->val_ the_sym b.val_;                                \
+  }
+  FVEC_BINOP(+, add)
+  FVEC_BINOP(-, sub)
+  FVEC_BINOP(*, mul)
+  FVEC_BINOP(/, div)
+
+  VEC_INLINE static void gather_prefetch0(const ivec &idx, const void * mem) {}
+};
+
+class avec {
+  acc_t val_;
+  VEC_INLINE avec(const acc_t &a) : val_(a) {}
+public:
+  VEC_INLINE avec(const fvec &a) : val_(a.val_) {}
+  VEC_INLINE static avec undefined() {
+    return 1337.1337;
+  }
+  VEC_INLINE static avec mask_gather(const avec &src, const bvec &mask, 
+				     const ivec &idx, const acc_t * mem, 
+				     const int scale) {
+    return mask.val_ ? *reinterpret_cast
+      (reinterpret_cast(mem) + scale * idx.val_) : src.val_;
+  }
+  VEC_INLINE static void mask_i32loscatter(acc_t * mem, const bvec &mask, 
+					   const ivec &idx, const avec &a, 
+					   const int scale) {
+    if (mask.val_) *reinterpret_cast(reinterpret_cast(mem) + 
+					     idx.val_ * scale) = a.val_;
+  }
+
+  #define AVEC_BINOP(the_sym, the_name)                              \
+    VEC_INLINE inline avec operator the_sym(const avec &b) const {   \
+    return this->val_ the_sym b.val_;                                \
+  }
+  AVEC_BINOP(-, sub)
+};
+
+};
+
+#endif
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index 24cb92a0f3..068f61023e 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -211,10 +211,9 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
                            datasize);                           \
   }
 
-#define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum,          \
-                                nthreads, vecsize)              \
+#define IP_PRE_omp_range_vec(ifrom, ito, tid, inum, nthreads,	\
+                             vecsize)				\
   {                                                             \
-    tid = omp_get_thread_num();                                 \
     int idelta = static_cast(ceil(static_cast(inum) \
                                        /vecsize/nthreads));     \
     idelta *= vecsize;                                          \
@@ -223,6 +222,14 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
     if (ito > inum) ito = inum;                                 \
   }
 
+#define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum,          \
+                                nthreads, vecsize)              \
+  {                                                             \
+    tid = omp_get_thread_num();                                 \
+    IP_PRE_omp_range_vec(ifrom, ito, tid, inum, nthreads,	\
+			 vecsize);				\
+  }
+
 #define IP_PRE_omp_stride_id_vec(ifrom, ip, ito, tid, inum,     \
                                  nthr, vecsize)                 \
   {                                                             \
@@ -235,13 +242,12 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
       int nd = nthr / INTEL_HTHREADS;                           \
       int td = tid / INTEL_HTHREADS;                            \
       int tm = tid % INTEL_HTHREADS;                            \
-      IP_PRE_omp_range_id_vec(ifrom, ito, td, inum, nd,         \
-        vecsize);                                               \
+      IP_PRE_omp_range_vec(ifrom, ito, td, inum, nd, vecsize);	\
       ifrom += tm * vecsize;                                    \
       ip = INTEL_HTHREADS * vecsize;                            \
     } else {                                                    \
-      IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum, nthr,      \
-                              vecsize);                         \
+      IP_PRE_omp_range_vec(ifrom, ito, tid, inum, nthr,		\
+			   vecsize);				\
       ip = vecsize;                                             \
     }                                                           \
   }
@@ -255,11 +261,10 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
     ito = inum;                                                 \
   }
 
-#define IP_PRE_omp_range(ifrom, ip, ito, tid, inum, nthreads)   \
+#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads)       \
   {                                                             \
     ifrom = 0;                                                  \
     ito = inum;                                                 \
-    ip = 1;                                                     \
   }
 
 #define IP_PRE_omp_stride_id(ifrom, ip, ito, tid, inum, nthr)   \
@@ -293,6 +298,15 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
     ito = inum;                                                 \
   }
 
+#define IP_PRE_omp_stride_id_vec(ifrom, ip, ito, tid, inum,     \
+                                 nthr, vecsize)                 \
+  {                                                             \
+    tid = 0;							\
+    ifrom = 0;							\
+    ip = 1;							\
+    ito = inum;							\
+  }
+
 #endif
 
 #define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start,  \
diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp
index c5574a78c7..9a1dae36ca 100644
--- a/src/USER-INTEL/nbin_intel.cpp
+++ b/src/USER-INTEL/nbin_intel.cpp
@@ -18,8 +18,9 @@
 #include "nbin_intel.h"
 #include "atom.h"
 #include "group.h"
-#include "domain.h"
 #include "comm.h"
+#include "domain.h"
+#include "modify.h"
 #include "update.h"
 #include "error.h"
 
@@ -211,6 +212,8 @@ void NBinIntel::bin_atoms(IntelBuffers * buffers) {
     for (i = nall-1; i >= nlocal; i--) {
       if (mask[i] & bitmask) {
         ibin = coord2bin(atom->x[i]);
+	// Only necessary to store when neighboring ghost
+	atombin[i] = ibin;
         bins[i] = binhead[ibin];
         binhead[ibin] = i;
       }
@@ -222,14 +225,10 @@ void NBinIntel::bin_atoms(IntelBuffers * buffers) {
       binhead[ibin] = i;
     }
   } else {
-    for (i = nall-1; i >= nlocal; i--) {
+    for (i = nall-1; i >= 0; i--) {
       ibin = coord2bin(atom->x[i]);
-      bins[i] = binhead[ibin];
-      binhead[ibin] = i;
-    }
-    for (i = nlocal-1; i >= 0; i--) {
-      ibin = coord2bin(atom->x[i]);
-      atombin[i]=ibin;
+      // Only necessary to store for ghost when neighboring ghost
+      atombin[i] = ibin;
       bins[i] = binhead[ibin];
       binhead[ibin] = i;
     }
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
new file mode 100644
index 0000000000..a814891f25
--- /dev/null
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -0,0 +1,593 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "npair_full_bin_ghost_intel.h"
+#include "neighbor.h"
+#include "nstencil.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "domain.h"
+#include "molecule.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairFullBinGhostIntel::NPairFullBinGhostIntel(LAMMPS *lmp) : NPairIntel(lmp) {}
+
+/* ----------------------------------------------------------------------
+   binned neighbor list construction for all neighbors
+   include neighbors of ghost atoms, but no "special neighbors" for ghosts
+   every neighbor pair appears in list of both atoms i and j
+------------------------------------------------------------------------- */
+
+void NPairFullBinGhostIntel::build(NeighList *list)
+{
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_fix->offload_noghost())
+    error->all(FLERR,
+      "The 'ghost no' option cannot be used with this USER-INTEL pair style.");
+  #endif
+
+  if (nstencil > INTEL_MAX_STENCIL_CHECK)
+    error->all(FLERR, "Too many neighbor bins for USER-INTEL package.");
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (exclude)
+    error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
+  #endif
+
+  if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
+    fbi(list, _fix->get_mixed_buffers());
+  else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    fbi(list, _fix->get_double_buffers());
+  else
+    fbi(list, _fix->get_single_buffers());
+
+  _fix->stop_watch(TIME_HOST_NEIGHBOR);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void NPairFullBinGhostIntel::fbi(NeighList * list, 
+				 IntelBuffers * buffers) 
+{
+  const int nlocal = atom->nlocal;
+  const int nall = atom->nlocal + atom->nghost;
+  list->inum = atom->nlocal;
+  list->gnum = atom->nghost;
+
+  int host_start = _fix->host_start_neighbor();
+  const int off_end = _fix->offload_end_neighbor();
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (off_end) grow_stencil();
+  if (_fix->full_host_list()) host_start = 0;
+  int offload_noghost = _fix->offload_noghost();
+  #endif
+
+  // only uses offload_end_neighbor to check whether we are doing offloading
+  // at all, no need to correct this later
+  buffers->grow_list(list, nall, comm->nthreads, off_end,
+		     _fix->nbor_pack_width());
+
+  int need_ic = 0;
+  if (atom->molecular)
+    dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
+			 neighbor->cutneighmax);
+
+  if (need_ic) {
+    fbi(1, list, buffers, 0, off_end);
+    fbi(0, list, buffers, host_start, nlocal);
+  } else {
+    fbi(1, list, buffers, 0, off_end);
+    fbi(0, list, buffers, host_start, nlocal);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, 
+				 IntelBuffers * buffers,
+				 const int pstart, const int pend) {
+  if (pend-pstart == 0) return;
+
+  const int nall = atom->nlocal + atom->nghost;
+  int pad = 1;
+  int nall_t = nall;
+  const int aend = nall;
+
+  const int pack_width = _fix->nbor_pack_width();
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const firstneigh = buffers->firstneigh(list);
+  const int e_nall = nall_t;
+
+  const int molecular = atom->molecular;
+  int *ns = NULL;
+  tagint *s = NULL;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = e_nall;
+  if (molecular) {
+    s = atom->special[0];
+    ns = atom->nspecial[0];
+    special_size = aend;
+  } else {
+    s = &buffers->_special_holder;
+    ns = &buffers->_nspecial_holder;
+    special_size = 0;
+  }
+  const tagint * _noalias const special = s;
+  const int * _noalias const nspecial = ns;
+  const int maxspecial = atom->maxspecial;
+  const tagint * _noalias const tag = atom->tag;
+
+  int * _noalias const ilist = list->ilist;
+  int * _noalias numneigh = list->numneigh;
+  int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int nstencil = this->nstencil;
+  const int * _noalias const stencil = this->stencil;
+  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
+  const flt_t * _noalias const cutneighghostsq = 
+    buffers->get_cutneighghostsq()[0];
+  const int ntypes = atom->ntypes + 1;
+  const int nlocal = atom->nlocal;
+
+  #ifndef _LMP_INTEL_OFFLOAD
+  int * const mask = atom->mask;
+  tagint * const molecule = atom->molecule;
+  #endif
+
+  int *molindex = atom->molindex;
+  int *molatom = atom->molatom;
+  Molecule **onemols = atom->avec->onemols;
+  int moltemplate;
+  if (molecular == 2) moltemplate = 1;
+  else moltemplate = 0;
+  if (moltemplate) 
+    error->all(FLERR, 
+	       "Can't use moltemplate with npair style full/bin/ghost/intel.");
+
+  int tnum;
+  int *overflow;
+  double *timer_compute;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload) {
+    timer_compute = _fix->off_watch_neighbor();
+    tnum = buffers->get_off_threads();
+    overflow = _fix->get_off_overflow_flag();
+    _fix->stop_watch(TIME_HOST_NEIGHBOR);
+    _fix->start_watch(TIME_OFFLOAD_LATENCY);
+  } else
+  #endif
+  {
+    tnum = comm->nthreads;
+    overflow = _fix->get_overflow_flag();
+  }
+  const int nthreads = tnum;
+  const int maxnbors = buffers->get_max_nbors();
+  int * _noalias const atombin = buffers->get_atombin();
+  const int * _noalias const binpacked = buffers->get_binpacked();
+
+  const int xperiodic = domain->xperiodic;
+  const int yperiodic = domain->yperiodic;
+  const int zperiodic = domain->zperiodic;
+  const flt_t xprd_half = domain->xprd_half;
+  const flt_t yprd_half = domain->yprd_half;
+  const flt_t zprd_half = domain->zprd_half;
+
+  flt_t * _noalias const ncachex = buffers->get_ncachex();
+  flt_t * _noalias const ncachey = buffers->get_ncachey();
+  flt_t * _noalias const ncachez = buffers->get_ncachez();
+  int * _noalias const ncachej = buffers->get_ncachej();
+  int * _noalias const ncachejtype = buffers->get_ncachejtype();
+  int * _noalias const ncachetag = buffers->get_ncachetag();
+  const int ncache_stride = buffers->ncache_stride();
+
+  const int mbinx = this->mbinx;
+  const int mbiny = this->mbiny;
+  const int mbinz = this->mbinz;
+  const int * const stencilxyz = &this->stencilxyz[0][0];
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  const int * _noalias const binhead = this->binhead;
+  const int * _noalias const bins = this->bins;
+  const int cop = _fix->coprocessor_number();
+  const int separate_buffers = _fix->separate_buffers();
+  #pragma offload target(mic:cop) if(offload) \
+    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
+    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
+    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
+    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
+    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
+    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
+    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
+    in(cutneighghostsq:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(ilist:length(0) alloc_if(0) free_if(0)) \
+    in(atombin:length(aend) alloc_if(0) free_if(0)) \
+    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
+    in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
+    in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
+    in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
+    in(separate_buffers,aend,nlocal,molecular,ntypes,mbinx,mbiny) \
+    in(mbinz,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
+    in(stencilxyz:length(3*nstencil)) \
+    out(overflow:length(5) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(tag)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    overflow[LMP_LOCAL_MIN] = 0;
+    overflow[LMP_LOCAL_MAX] = aend - 1;
+    overflow[LMP_GHOST_MIN] = e_nall;
+    overflow[LMP_GHOST_MAX] = -1;
+    #endif
+
+    int nstencilp = 0;
+    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
+    for (int k = 0; k < nstencil; k++) {
+      binstart[nstencilp] = stencil[k];
+      int end = stencil[k] + 1;
+      for (int kk = k + 1; kk < nstencil; kk++) {
+        if (stencil[kk-1]+1 == stencil[kk]) {
+          end++;
+          k++;
+        } else break;
+      }
+      binend[nstencilp] = end;
+      nstencilp++;
+    }
+
+    const int mbinyx = mbiny * mbinx;
+
+    #if defined(_OPENMP)
+    #pragma omp parallel
+    #endif
+    {
+      const int num = aend;
+      int tid, ifrom, ito;
+
+      const double balance_factor = 2.0;
+      const double ibalance_factor = 1.0 / balance_factor;
+      const int gnum = num - nlocal;
+      const int wlocal = static_cast(ceil(balance_factor * nlocal));
+      const int snum = wlocal + gnum;
+      IP_PRE_omp_range_id(ifrom, ito, tid, snum, nthreads);
+      if (ifrom < wlocal) ifrom = static_cast(ibalance_factor * ifrom);
+      else ifrom -= wlocal - nlocal;
+      if (ito < wlocal) ito = static_cast(ibalance_factor * ito);
+      else ito -= wlocal - nlocal;
+
+      int e_ito = ito;
+      const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
+
+      int which;
+
+      int pack_offset = maxnbors;
+      int ct = (ifrom + tid * 2) * maxnbors;
+      int *neighptr = firstneigh + ct;
+      const int obound = pack_offset + maxnbors * 2;
+
+      const int toffs = tid * ncache_stride;
+      flt_t * _noalias const tx = ncachex + toffs;
+      flt_t * _noalias const ty = ncachey + toffs;
+      flt_t * _noalias const tz = ncachez + toffs;
+      int * _noalias const tj = ncachej + toffs;
+      int * _noalias const tjtype = ncachejtype + toffs;
+      int * _noalias const ttag = ncachetag + toffs;
+
+      // loop over all atoms in other bins in stencil, store every pair
+      int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
+      for (int i = ifrom; i < ito; i++) {
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        const int itype = x[i].w;
+        const tagint itag = tag[i];
+        const int ioffset = ntypes * itype;
+
+        const int ibin = atombin[i];
+        if (ibin != oldbin) {
+          oldbin = ibin;
+          ncount = 0;
+	  if (i < nlocal) {
+	    for (int k = 0; k < nstencilp; k++) {
+	      const int bstart = binhead[ibin + binstart[k]];
+	      const int bend = binhead[ibin + binend[k]];
+              #if defined(LMP_SIMD_COMPILER)
+              #pragma simd
+              #endif
+              for (int jj = bstart; jj < bend; jj++)
+                tj[ncount++] = binpacked[jj];
+	    }
+	  } else {
+	    const int zbin = ibin / mbinyx;
+	    const int zrem = ibin % mbinyx;
+	    const int ybin = zrem / mbinx;
+	    const int xbin = zrem % mbinx;
+	    for (int k = 0; k < nstencil; k++) {
+	      const int xbin2 = xbin + stencilxyz[3 * k + 0];
+	      const int ybin2 = ybin + stencilxyz[3 * k + 1];
+	      const int zbin2 = zbin + stencilxyz[3 * k + 2];
+	      if (xbin2 < 0 || xbin2 >= mbinx ||
+                  ybin2 < 0 || ybin2 >= mbiny ||
+                  zbin2 < 0 || zbin2 >= mbinz) continue;
+
+	      const int bstart = binhead[ibin + stencil[k]];
+	      const int bend = binhead[ibin + stencil[k] + 1];
+              #if defined(LMP_SIMD_COMPILER)
+              #pragma simd
+              #endif
+              for (int jj = bstart; jj < bend; jj++)
+                tj[ncount++] = binpacked[jj];
+	    }
+	  } // if i < nlocal
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int u = 0; u < ncount; u++) {
+            const int j = tj[u];
+            tx[u] = x[j].x;
+            ty[u] = x[j].y;
+            tz[u] = x[j].z;
+            tjtype[u] = x[j].w;
+	    ttag[u] = tag[j];
+          }
+	} // if ibin != oldbin
+
+        // ---------------------- Loop over other bins
+
+        int n = maxnbors;
+        int n2 = n * 2;
+	int *neighptr2 = neighptr;
+	const flt_t * _noalias cutsq;
+	if (i < nlocal) cutsq = cutneighsq;
+	else cutsq = cutneighghostsq;
+
+	const int icp = i;
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int u = 0; u < ncount; u++) {
+          int addme = 1;
+          int j = tj[u];
+
+	  if (i == j) addme = 0;
+
+          // Cutoff Check
+          const flt_t delx = xtmp - tx[u];
+          const flt_t dely = ytmp - ty[u];
+          const flt_t delz = ztmp - tz[u];
+          const int jtype = tjtype[u];
+	  const int jtag = ttag[u];
+          const flt_t rsq = delx * delx + dely * dely + delz * delz;
+          if (rsq > cutsq[ioffset + jtype]) addme = 0;
+
+          if (need_ic && icp < nlocal) {
+            int no_special;
+	    ominimum_image_check(no_special, delx, dely, delz);
+            if (no_special)
+              j = -j - 1;
+          }
+
+	  int flist = 0;
+	  if (itag > jtag) {
+	    if (((itag+jtag) & 1) == 0) flist = 1;
+	  } else if (itag < jtag) {
+	    if (((itag+jtag) & 1) == 1) flist = 1;
+	  } else {
+	    if (tz[u] < ztmp) flist = 1;
+	    else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
+	    else if (tz[u] == ztmp && ty[u] == ytmp && tx[u] < xtmp)
+	      flist = 1;
+	  }
+	  if (addme) {
+	    if (flist)
+	      neighptr2[n2++] = j;
+	    else
+	      neighptr[n++] = j;
+	  }
+        } // for u
+
+        #ifndef _LMP_INTEL_OFFLOAD
+        if (exclude) {
+          int alln = n;
+          n = maxnbors;
+          for (int u = pack_offset; u < alln; u++) {
+            const int j = neighptr[u];
+            int pj = j;
+            if (need_ic)
+              if (pj < 0) pj = -j - 1;
+            const int jtype = x[pj].w;
+            if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+            neighptr[n++] = j;
+          }
+	  alln = n2;
+	  n2 = maxnbors * 2;
+	  for (int u = n2; u < alln; u++) {
+	    const int j = neighptr[u];
+	    int pj = j;
+	    if (need_ic)
+	      if (pj < 0) pj = -j - 1;
+	    const int jtype = x[pj].w;
+	    if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+	    neighptr[n2++] = j;
+	  }
+        }
+        #endif
+        int ns = n - maxnbors;
+	int alln = n;
+	atombin[i] = ns;
+	n = 0;
+	for (int u = maxnbors; u < alln; u++)
+          neighptr[n++] = neighptr[u];
+	ns += n2 - maxnbors * 2;
+	for (int u = maxnbors * 2; u < n2; u++)
+          neighptr[n++] = neighptr[u];
+	if (ns > maxnbors) *overflow = 1;
+
+        ilist[i] = i;
+        cnumneigh[i] = ct;
+        numneigh[i] = ns;
+
+	ct += ns;
+	const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
+	const int edge = ct & (alignb - 1);
+	if (edge) ct += alignb - edge;
+	neighptr = firstneigh + ct;
+	if (ct + obound > list_size) {
+	  if (i < ito - 1) {
+	    *overflow = 1;
+	    ct = (ifrom + tid * 2) * maxnbors;
+	  }
+	}
+      }
+
+      if (*overflow == 1)
+        for (int i = ifrom; i < ito; i++)
+          numneigh[i] = 0;
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      int ghost_offset = 0, nall_offset = e_nall;
+      if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          #if __INTEL_COMPILER+0 > 1499
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int jj = 0; jj < jnum; jj++) {
+            int j = jlist[jj];
+            if (need_ic && j < 0) j = -j - 1;
+          }
+        }
+
+	overflow[LMP_LOCAL_MIN] = 0;
+	overflow[LMP_LOCAL_MAX] = nlocal - 1;
+	overflow[LMP_GHOST_MIN] = nlocal;
+	overflow[LMP_GHOST_MAX] = e_nall - 1;
+
+        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
+        if (nghost < 0) nghost = 0;
+        if (offload) {
+          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
+          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
+        } else {
+          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
+          nall_offset = nlocal + nghost;
+        }
+      } // if separate_buffers
+      #endif
+
+      if (molecular) {
+	int ito_m = ito;
+	if (ito >= nlocal) ito_m = nlocal; 
+        for (int i = ifrom; i < ito_m; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int jj = 0; jj < jnum; jj++) {
+            const int j = jlist[jj];
+            if (need_ic && j < 0) {
+              which = 0;
+              jlist[jj] = -j - 1;
+            } else
+              ofind_special(which, special, nspecial, i, tag[j]);
+            #ifdef _LMP_INTEL_OFFLOAD
+            if (j >= nlocal) {
+              if (j == e_nall)
+                jlist[jj] = nall_offset;
+              else if (which)
+                jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+              else jlist[jj]-=ghost_offset;
+            } else
+            #endif
+            if (which) jlist[jj] = j ^ (which << SBBITS);
+          }
+        } // for i
+      } // if molecular
+      #ifdef _LMP_INTEL_OFFLOAD
+      else if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          int jj = 0;
+          #pragma vector aligned
+          #pragma simd
+          for (jj = 0; jj < jnum; jj++) {
+            if (jlist[jj] >= nlocal) {
+              if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
+              else jlist[jj] -= ghost_offset;
+            }
+          }
+        }
+      }
+      #endif
+    } // end omp
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end offload
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload) {
+    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
+    _fix->start_watch(TIME_HOST_NEIGHBOR);
+    for (int n = 0; n < aend; n++) {
+      ilist[n] = n;
+      numneigh[n] = 0;
+    }
+  } else {
+    for (int i = 0; i < aend; i++)
+      list->firstneigh[i] = firstneigh + cnumneigh[i];
+    if (separate_buffers) {
+      _fix->start_watch(TIME_PACK);
+      _fix->set_neighbor_host_sizes();
+      buffers->pack_sep_from_single(_fix->host_min_local(),
+                                    _fix->host_used_local(),
+                                    _fix->host_min_ghost(),
+                                    _fix->host_used_ghost());
+      _fix->stop_watch(TIME_PACK);
+    }
+  }
+  #else
+  #pragma vector aligned
+  #pragma simd
+  for (int i = 0; i < aend; i++)
+    list->firstneigh[i] = firstneigh + cnumneigh[i];
+  #endif
+}
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.h b/src/USER-INTEL/npair_full_bin_ghost_intel.h
new file mode 100644
index 0000000000..4449dfa1e1
--- /dev/null
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.h
@@ -0,0 +1,55 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+NPairStyle(full/bin/ghost/intel,
+           NPairFullBinGhostIntel,
+           NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF | 
+           NP_ORTHO | NP_TRI | NP_INTEL)
+
+#else
+
+#ifndef LMP_NPAIR_FULL_BIN_GHOST_INTEL_H
+#define LMP_NPAIR_FULL_BIN_GHOST_INTEL_H
+
+#include "npair_intel.h"
+
+namespace LAMMPS_NS {
+
+class NPairFullBinGhostIntel : public NPairIntel {
+ public:
+  NPairFullBinGhostIntel(class LAMMPS *);
+  ~NPairFullBinGhostIntel() {}
+  void build(class NeighList *);
+ private:
+  template
+  void fbi(NeighList * list, IntelBuffers * buffers);
+  template
+  void fbi(const int offload, NeighList * list, 
+	   IntelBuffers * buffers, 
+           const int astart, const int aend);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp
index 06c10c080f..60b912d796 100644
--- a/src/USER-INTEL/npair_full_bin_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_intel.cpp
@@ -20,6 +20,7 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "group.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
index c761557097..8c024a4604 100644
--- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
@@ -20,6 +20,7 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "group.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
index d70f1ec589..653a951394 100644
--- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
@@ -20,6 +20,7 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "group.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index b20b1dcd08..234557c941 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -15,6 +15,10 @@
    Contributing author: W. Michael Brown (Intel)
 ------------------------------------------------------------------------- */
 
+#include "comm.h"
+#include "domain.h"
+#include "timer.h"
+#include "modify.h"
 #include "npair_intel.h"
 #include "nstencil.h"
 
@@ -143,6 +147,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
   flt_t * _noalias const ncachez = buffers->get_ncachez();
   int * _noalias const ncachej = buffers->get_ncachej();
   int * _noalias const ncachejtype = buffers->get_ncachejtype();
+  int * _noalias const ncachetag = buffers->get_ncachetag();
   const int ncache_stride = buffers->ncache_stride();
 
   #ifdef _LMP_INTEL_OFFLOAD
@@ -165,7 +170,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
     in(atombin:length(aend) alloc_if(0) free_if(0)) \
     in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
     in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
-    in(ncachejtype:length(0) alloc_if(0) free_if(0)) \
+    in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
     in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
     in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
     in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
@@ -222,7 +227,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       ito += astart;
       int e_ito = ito;
       if (THREE && ito == num) {
-        int imod = ito % pack_width;
+        int imod = ito & (pack_width - 1);
         if (imod) e_ito += pack_width - imod;
       }
       const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
@@ -241,6 +246,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       flt_t * _noalias const tz = ncachez + toffs;
       int * _noalias const tj = ncachej + toffs;
       int * _noalias const tjtype = ncachejtype + toffs;
+      int * _noalias const ttag = ncachetag + toffs;
 
       flt_t * _noalias itx;
       flt_t * _noalias ity;
@@ -271,7 +277,6 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
             const int bstart = binhead[ibin + binstart[k]];
             const int bend = binhead[ibin + binend[k]];
             #if defined(LMP_SIMD_COMPILER)
-            #pragma vector aligned
             #pragma simd
             #endif
             for (int jj = bstart; jj < bend; jj++)
@@ -287,13 +292,14 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
             ty[u] = x[j].y;
             tz[u] = x[j].z;
             tjtype[u] = x[j].w;
+	    if (THREE) ttag[u] = tag[j];
           }
 
           if (FULL == 0 || TRI == 1) {
             icount = 0;
             istart = ncount;
             const int alignb = INTEL_DATA_ALIGN / sizeof(int);
-            int nedge = istart % alignb;
+            int nedge = istart & (alignb - 1);
             if (nedge) istart + (alignb - nedge);
             itx = tx + istart;
             ity = ty + istart;
@@ -304,7 +310,6 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
             const int bstart = binhead[ibin];
             const int bend = binhead[ibin + 1];
             #if defined(LMP_SIMD_COMPILER)
-            #pragma vector aligned
             #pragma simd
             #endif
             for (int jj = bstart; jj < bend; jj++) {
@@ -343,7 +348,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
 
             // i bin (half) check and offload ghost check
             if (j < nlocal) {
-              const int ijmod = (i + j) % 2;
+              const int ijmod = (i + j) & 1;
               if (i > j) {
                 if (ijmod == 0) addme = 0;
               } else if (i < j) {
@@ -424,8 +429,6 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           }
           #endif
 
-          int pj;
-          if (THREE) pj = j;
           if (need_ic) {
             int no_special;
             ominimum_image_check(no_special, delx, dely, delz);
@@ -434,12 +437,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           }
 
           if (THREE) {
-            const int jtag = tag[pj];
+            const int jtag = ttag[u];
             int flist = 0;
             if (itag > jtag) {
-              if ((itag+jtag) % 2 == 0) flist = 1;
+	      if (((itag+jtag) & 1) == 0) flist = 1;
             } else if (itag < jtag) {
-              if ((itag+jtag) % 2 == 1) flist = 1;
+	      if (((itag+jtag) & 1) == 1) flist = 1;
             } else {
               if (tz[u] < ztmp) flist = 1;
               else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
@@ -512,7 +515,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           cnumneigh[i] += lane;
           numneigh[i] = ns;
         } else {
-          int edge = (n % pad_width);
+          int edge = n & (pad_width - 1);
           if (edge) {
             const int pad_end = n + (pad_width - edge);
             #if defined(LMP_SIMD_COMPILER)
@@ -532,7 +535,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           if (lane == pack_width) {
             ct += max_chunk * pack_width;
             const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-            const int edge = (ct % alignb);
+            const int edge = ct & (alignb - 1);
             if (edge) ct += alignb - edge;
             neighptr = firstneigh + ct;
             max_chunk = 0;
@@ -548,7 +551,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
         } else {
           ct += n;
           const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-          const int edge = (ct % alignb);
+          const int edge = ct & (alignb - 1);
           if (edge) ct += alignb - edge;
           neighptr = firstneigh + ct;
           if (ct + obound > list_size) {
diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp
new file mode 100644
index 0000000000..54c5055812
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_intel.cpp
@@ -0,0 +1,4886 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(push, target(mic))
+#endif
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include "lmptype.h"
+#include "intel_preprocess.h"
+#include "intel_intrinsics_airebo.h"
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(pop)
+#endif
+
+#include 
+#include 
+#include "pair_airebo_intel.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+#include "group.h"
+#include "kspace.h"
+#include "modify.h"
+#include "suffix.h"
+
+using namespace LAMMPS_NS;
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(push, target(mic))
+#endif
+
+template
+struct LAMMPS_NS::PairAIREBOIntelParam {
+  flt_t cutlj, cutljrebosq, cut3rebo;
+  flt_t sigmin, sigcut;
+  flt_t cutljsq[2][2];
+  flt_t lj1[2][2], lj2[2][2], lj3[2][2], lj4[2][2];
+
+  flt_t smin, Nmin, Nmax, NCmin, NCmax, thmin, thmax;
+  flt_t rcmin[2][2], rcmax[2][2], rcmaxsq[2][2], rcmaxp[2][2];
+  flt_t Q[2][2], alpha[2][2], A[2][2], rho[2][2], BIJc[2][2][3],
+      Beta[2][2][3];
+  flt_t rcLJmin[2][2], rcLJmax[2][2], rcLJmaxsq[2][2], bLJmin[2][2],
+      bLJmax[2][2];
+  flt_t epsilon[2][2], sigma[2][2], epsilonT[2][2];
+
+  // spline coefficients
+
+  flt_t gCdom[5], gC1[4][6], gC2[4][6], gHdom[4], gH[3][6];
+  flt_t gDom[5+4];
+  flt_t gVal[(4+4+3)*6];
+  flt_t pCCdom[2][2], pCHdom[2][2], pCC[4][4][16], pCH[4][4][16];
+  flt_t piCCdom[3][2], piCHdom[3][2], piHHdom[3][2];
+  acc_t piCC[4][4][9][64], piCH[4][4][9][64], piHH[4][4][9][64];
+  flt_t Tijdom[3][2];
+  acc_t Tijc[4][4][9][64];
+
+  // spline knot values
+
+  flt_t PCCf[5][5], PCCdfdx[5][5], PCCdfdy[5][5], PCHf[5][5];
+  flt_t PCHdfdx[5][5], PCHdfdy[5][5];
+  flt_t piCCf[5][5][11], piCCdfdx[5][5][11];
+  flt_t piCCdfdy[5][5][11], piCCdfdz[5][5][11];
+  flt_t piCHf[5][5][11], piCHdfdx[5][5][11];
+  flt_t piCHdfdy[5][5][11], piCHdfdz[5][5][11];
+  flt_t piHHf[5][5][11], piHHdfdx[5][5][11];
+  flt_t piHHdfdy[5][5][11], piHHdfdz[5][5][11];
+  flt_t Tf[5][5][10], Tdfdx[5][5][10], Tdfdy[5][5][10], Tdfdz[5][5][10];
+};
+
+namespace {
+
+struct NeighListAIREBO {
+  int * num; /* num_all */
+  int * num_half; /* num_all */
+  int * offset; /* num_all */
+  int * entries; /* num_all * num_neighs_per_atom */
+};
+
+template
+struct AtomAIREBOT {
+  flt_t x, y, z;
+  int w;
+};
+
+template
+struct ResultForceT {
+  acc_t x, y, z, w;
+};
+
+template
+struct KernelArgsAIREBOT {
+  int num_local;
+  int num_all;
+  int num_neighs_per_atom;
+  int num_types;
+  int frebo_from_atom, frebo_to_atom;
+  int neigh_from_atom, neigh_to_atom;
+  int rebuild_flag;
+  flt_t skin;
+  struct NeighListAIREBO neigh_lmp;
+  struct NeighListAIREBO neigh_rebo;
+  PairAIREBOIntelParam params;
+  struct AtomAIREBOT * x; /* num_all */
+  tagint * tag; /* num_all */
+  flt_t * nC, * nH; /* num_all */
+  int * map; /* num_types+1 */
+  struct ResultForceT * result_f; /* num_all */
+  acc_t result_eng;
+};
+
+template
+void aut_lennard_jones(KernelArgsAIREBOT * ka, int morseflag);
+template
+void aut_rebo_neigh(KernelArgsAIREBOT * ka);
+template
+void aut_frebo(KernelArgsAIREBOT * ka, int torsion_flag);
+
+}
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(pop)
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PairAIREBOIntel::PairAIREBOIntel(LAMMPS *lmp) : PairAIREBO(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+  REBO_cnumneigh = NULL;
+  REBO_num_skin = NULL;
+  REBO_list_data = NULL;
+  fix = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairAIREBOIntel::~PairAIREBOIntel()
+{
+  memory->destroy(REBO_cnumneigh);
+  memory->destroy(REBO_num_skin);
+  memory->destroy(REBO_list_data);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAIREBOIntel::init_style()
+{
+  PairAIREBO::init_style();
+  neighbor->requests[neighbor->nrequest-1]->intel = 1;
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast(modify->fix[ifix]);
+
+  fix->pair_init_check();
+  #ifdef _LMP_INTEL_OFFLOAD
+  _cop = fix->coprocessor_number();
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+    pack_force_const(fix->get_mixed_buffers());
+    fix->get_mixed_buffers()->need_tag(1);
+  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+    pack_force_const(fix->get_double_buffers());
+    fix->get_double_buffers()->need_tag(1);
+  } else {
+    pack_force_const(fix->get_single_buffers());
+    fix->get_single_buffers()->need_tag(1);
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (fix->offload_noghost())
+    error->all(FLERR,"The 'ghost no' option cannot be used with airebo/intel.");
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+T * calloc_it(size_t size) {
+  return static_cast(calloc(size, sizeof(T)));
+}
+
+void PairAIREBOIntel::compute(int eflag, int vflag)
+{
+  if (fix->precision()==FixIntel::PREC_MODE_MIXED)
+    compute(eflag, vflag, fix->get_mixed_buffers());
+  else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
+    compute(eflag, vflag, fix->get_double_buffers());
+  else
+    compute(eflag, vflag, fix->get_single_buffers());
+
+  fix->balance_stamp();
+  vflag_fdotr = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairAIREBOIntelParam PairAIREBOIntel::get_param()
+{
+  PairAIREBOIntelParam fc;
+
+#define A(a)                                                           \
+  for (int i = 0; i < sizeof(this->a)/sizeof(double); i++) {           \
+    reinterpret_cast(&fc.a)[i] =			       \
+      reinterpret_cast(&this->a)[i];			       \
+  }
+#define A0(a)								\
+  for (int i = 0; i < sizeof(fc.a)/sizeof(flt_t); i++) {		\
+    reinterpret_cast(&fc.a)[i] =				\
+      reinterpret_cast(this->a[0])[i];				\
+  }
+#define B(a)								\
+  for (int i = 0; i < sizeof(this->a)/sizeof(double); i++) {		\
+    reinterpret_cast(&fc.a)[i] =				\
+      reinterpret_cast(&this->a)[i];				\
+  }
+
+  A(cutlj) A(cutljrebosq) A(cut3rebo) A(sigmin);
+  A(sigcut) A0(cutljsq) A0(lj1) A0(lj2) A0(lj3);
+  A0(lj4) A(smin) A(Nmin) A(Nmax) A(NCmin) A(NCmax) A(thmin) A(thmax);
+  A(rcmin) A(rcmax) A(rcmaxsq) A(rcmaxp) A(Q) A(alpha) A(A) A(rho) A(BIJc);
+  A(Beta) A(rcLJmin) A(rcLJmax) A(rcLJmaxsq) A(bLJmin) A(bLJmax) A(epsilon);
+  A(sigma) A(epsilonT) A(gCdom) A(gC1) A(gC2) A(gHdom) A(gH) A(pCCdom);
+  A(pCHdom) A(pCC) A(pCH) A(piCCdom) A(piCHdom) A(piHHdom) B(piCC);
+  B(piCH) B(piHH) A(Tijdom) B(Tijc) A(PCCf) A(PCCdfdx) A(PCCdfdy) A(PCHf);
+  A(PCHdfdx) A(PCHdfdy) A(piCCf) A(piCCdfdx) A(piCCdfdy) A(piCCdfdz);
+  A(piCHf) A(piCHdfdx) A(piCHdfdy) A(piCHdfdz) A(piHHf) A(piHHdfdx);
+  A(piHHdfdy) A(piHHdfdz) A(Tf) A(Tdfdx) A(Tdfdy) A(Tdfdz);
+
+#undef A
+#undef A0
+#undef B
+  for (int i = 0; i < 5; i++) fc.gDom[i] = fc.gCdom[i];
+  for (int i = 0; i < 4; i++) fc.gDom[5+i] = fc.gHdom[i];
+  for (int i = 0; i < 4; i++) for (int j = 0; j < 6; j++) 
+				fc.gVal[6*i+j] = fc.gC1[i][j];
+  for (int i = 0; i < 4; i++) for (int j = 0; j < 6; j++) 
+				fc.gVal[4*6+6*i+j] = fc.gC2[i][j];
+  for (int i = 0; i < 3; i++) for (int j = 0; j < 6; j++) 
+				fc.gVal[8*6+6*i+j] = fc.gH[i][j];
+
+  return fc;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairAIREBOIntel::compute(
+    int eflag, int vflag, IntelBuffers * buffers
+) {
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = vflag_atom = 0;
+  pvector[0] = pvector[1] = pvector[2] = 0.0;
+
+  const int inum = list->inum;
+  const int nthreads = comm->nthreads;
+  const int host_start = fix->host_start_pair();
+  const int offload_end = fix->offload_end_pair();
+  const int ago = neighbor->ago;
+
+  if (ago != 0 && fix->separate_buffers() == 0) {
+    fix->start_watch(TIME_PACK);
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
+    #if defined(_OPENMP)
+    #pragma omp parallel if(packthreads > 1)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
+        buffers->thr_pack(ifrom,ito,ago);
+    }
+    fix->stop_watch(TIME_PACK);
+  }
+
+  if (atom->nmax > maxlocal) {
+    #ifdef LMP_INTEL_OFFLOAD
+    if (maxlocal > 0 && _cop >= 0) {
+      int * const REBO_numneigh = this->REBO_numneigh;
+      int * const REBO_num_skin = this->REBO_num_skin;
+      int * const REBO_cnumneigh = this->REBO_cnumneigh;
+      int * const REBO_list_data = this->REBO_list_data;
+      double * const nC = this->nC;
+      double * const nH = this->nH;
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(REBO_numneigh: alloc_if(0) free_if(1)) \
+        nocopy(REBO_cnumneigh: alloc_if(0) free_if(1)) \
+        nocopy(REBO_num_skin: alloc_if(0) free_if(1)) \
+        nocopy(REBO_list_data: alloc_if(0) free_if(1)) \
+        nocopy(nH: alloc_if(0) free_if(1)) \
+        nocopy(nC: alloc_if(0) free_if(1))
+    }
+    #endif
+    maxlocal = atom->nmax;
+    memory->destroy(REBO_numneigh);
+    memory->destroy(REBO_cnumneigh);
+    memory->destroy(REBO_list_data);
+    memory->sfree(REBO_firstneigh);
+    memory->destroy(nC);
+    memory->destroy(nH);
+    memory->create(REBO_numneigh,maxlocal,"AIREBO:numneigh");
+    memory->create(REBO_cnumneigh,maxlocal,"AIREBO:cnumneigh");
+    memory->create(REBO_num_skin,maxlocal,"AIREBO:cnumneigh");
+    int max_nbors = buffers->get_max_nbors();
+    memory->create(REBO_list_data,maxlocal * max_nbors,"AIREBO:list_data");
+    REBO_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+                                               "AIREBO:firstneigh");
+    memory->create(nC,maxlocal,"AIREBO:nC");
+    memory->create(nH,maxlocal,"AIREBO:nH");
+    #ifdef _LMP_INTEL_OFFLOAD
+    if (_cop >= 0) {
+      int * const REBO_numneigh = this->REBO_numneigh;
+      int * const REBO_num_skin = this->REBO_num_skin;
+      int * const REBO_cnumneigh = this->REBO_cnumneigh;
+      int * const REBO_list_data = this->REBO_list_data;
+      double * const nC = this->nC;
+      double * const nH = this->nH;
+      const int mnml = max_nbors * maxlocal;
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(REBO_numneigh: length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(REBO_cnumneigh:length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(REBO_num_skin: length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(REBO_list_data:length(mnml) alloc_if(1) free_if(0)) \
+        nocopy(nH: length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(nC: length(maxlocal) alloc_if(1) free_if(0))
+    }
+    #endif
+  }
+
+  if (evflag || vflag_fdotr) {
+    int ovflag = 0;
+    if (vflag_fdotr) ovflag = 2;
+    else if (vflag) ovflag = 1;
+    if (eflag) {
+      eval<1,1>(1, ovflag, buffers, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, host_start, inum);
+    } else {
+      eval<1,0>(1, ovflag, buffers, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, host_start, inum);
+    }
+  } else {
+    eval<0,0>(1, 0, buffers, 0, offload_end);
+    eval<0,0>(0, 0, buffers, host_start, inum);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairAIREBOIntel::eval(
+    const int offload, const int vflag,
+    IntelBuffers * buffers,
+    const int astart, const int aend
+) {
+  const int inum = aend - astart;
+  if (inum == 0) {
+    return;
+  }
+  int nlocal, nall, minlocal;
+  fix->get_buffern(offload, nlocal, nall, minlocal);
+
+  const int ago = neighbor->ago;
+  IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
+
+  ATOM_T * _noalias const x = buffers->get_x(offload);
+  const int * _noalias const numneighhalf = buffers->get_atombin();
+  const int * _noalias const numneigh = list->numneigh;
+  const int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int * _noalias const firstneigh = buffers->firstneigh(list);
+  tagint * const tag = atom->tag;
+
+  const int ntypes = atom->ntypes + 1;
+  const int eatom = this->eflag_atom;
+
+  int x_size, q_size, f_stride, ev_size, separate_flag;
+  IP_PRE_get_transfern(ago, 1 /*NEWTON_PAIR*/, EFLAG, vflag,
+		       buffers, offload, fix, separate_flag,
+		       x_size, q_size, ev_size, f_stride);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
+
+  const int nthreads = tc;
+  const double skin = neighbor->skin;
+  const int max_nbor = buffers->get_max_nbors();
+  const PairAIREBOIntelParam param = get_param();
+
+  // offload here
+  #ifdef _LMP_INTEL_OFFLOAD
+  int *overflow = fix->get_off_overflow_flag();
+  double *timer_compute = fix->off_watch_pair();
+
+  int * const REBO_numneigh = this->REBO_numneigh;
+  int * const REBO_num_skin = this->REBO_num_skin;
+  int * const REBO_cnumneigh = this->REBO_cnumneigh;
+  int * const REBO_list_data = this->REBO_list_data;
+  double * const nC = this->nC;
+  double * const nH = this->nH;
+  const int torflag = this->torflag;
+  const int ljflag = this->ljflag;
+  const int morseflag = this->morseflag;
+  int * const map = this->map;
+
+  if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
+
+  #pragma offload target(mic:_cop) if(offload) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
+    in(x:length(x_size) alloc_if(0) free_if(0)) \
+    in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \
+    in(f_stride,nlocal,minlocal,separate_flag,offload) \
+    out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
+    out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    in(param,skin,max_nbor) \
+    in(tag: length(0) alloc_if(0) free_if(0)) \
+    in(torflag, ljflag, morseflag, ago) \
+    in(nC: length(0) alloc_if(0) free_if(0)) \
+    in(nH: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_numneigh: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_cnumneigh: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_num_skin: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_list_data: length(0) alloc_if(0) free_if(0)) \
+    in(map: length(0) alloc_if(0) free_if(0)) \
+    signal(f_start)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    IP_PRE_repack_for_offload(1 /*NEWTON_PAIR*/, separate_flag, nlocal, nall,
+			      f_stride, x, 0/*q*/);
+
+    acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
+    if (EVFLAG) {
+      oevdwl = oecoul = (acc_t)0;
+      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
+    }
+
+    // loop over neighbors of my atoms
+    #if defined(_OPENMP)
+    #pragma omp parallel \
+      shared(f_start,f_stride,nlocal,nall,minlocal)	\
+      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #endif
+    {
+      int iifrom, iito, tid;
+      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      iifrom += astart;
+      iito += astart;
+
+      int neigh_iifrom, neigh_iito;
+      IP_PRE_omp_range(neigh_iifrom, neigh_iito, tid, nall, nthreads);
+
+      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
+      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+      KernelArgsAIREBOT args;
+      args.num_local = nlocal;
+      args.num_all = nall;
+      args.num_neighs_per_atom = max_nbor;
+      args.num_types = ntypes;
+      args.frebo_from_atom = 0;
+      args.frebo_to_atom = args.num_local;
+      args.neigh_from_atom = 0;
+      args.neigh_to_atom = args.num_all;
+      args.rebuild_flag = ago == 0;
+      args.skin = skin;
+      args.neigh_lmp.num = const_cast(numneigh);
+      args.neigh_lmp.num_half = const_cast(numneighhalf);
+      args.neigh_lmp.offset = const_cast(cnumneigh);
+      args.neigh_lmp.entries = const_cast(firstneigh);
+      args.neigh_rebo.num = REBO_numneigh;
+      args.neigh_rebo.num_half = REBO_num_skin;
+      args.neigh_rebo.offset = REBO_cnumneigh;
+      args.neigh_rebo.entries = REBO_list_data;
+      args.params = param;
+      args.tag = tag;
+      args.nC = reinterpret_cast(nC);
+      args.nH = reinterpret_cast(nH);
+      args.map = map;
+      args.result_eng = 0;
+      args.x = (AtomAIREBOT*) x;
+
+      args.result_f = (ResultForceT *) f;
+      args.neigh_from_atom = neigh_iifrom;
+      args.neigh_to_atom = neigh_iito;
+      args.frebo_from_atom = iifrom;
+      args.frebo_to_atom = iito;
+
+      aut_rebo_neigh(&args);
+      #if defined(_OPENMP)
+      #pragma omp barrier
+      #endif
+      aut_frebo(&args, torflag);
+      if (ljflag) aut_lennard_jones(&args, morseflag);
+
+      oevdwl += args.result_eng;
+
+      IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride, x,
+                              offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
+    } // end of omp parallel region
+    IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+    if (EVFLAG) {
+      if (EFLAG) {
+        ev_global[0] = oevdwl;
+        ev_global[1] = oecoul;
+      }
+      if (vflag) {
+        ev_global[2] = ov0;
+        ev_global[3] = ov1;
+        ev_global[4] = ov2;
+        ev_global[5] = ov3;
+        ev_global[6] = ov4;
+        ev_global[7] = ov5;
+      }
+    }
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end of offload region
+
+  if (offload)
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+  else
+    fix->stop_watch(TIME_HOST_PAIR);
+
+  if (EVFLAG)
+    fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
+  else
+    fix->add_result_array(f_start, 0, offload);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairAIREBOIntel::pack_force_const(IntelBuffers * buffers) {
+  int tp1 = atom->ntypes + 1;
+
+  buffers->set_ntypes(tp1,1);
+  flt_t **cutneighsq = buffers->get_cutneighsq();
+  flt_t **cutneighghostsq = buffers->get_cutneighghostsq();
+
+  // Repeat cutsq calculation because done after call to init_style
+  double cut, cutneigh;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i, j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+        cut = cutghost[i][j] + neighbor->skin;
+        cutneighghostsq[i][j] = cutneighghostsq[j][i] = cut*cut;
+      }
+    }
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop < 0) return;
+  flt_t * ocutneighsq = cutneighsq[0];
+  size_t VL = 512 / 8 / sizeof(flt_t);
+  int ntypes = tp1;
+  int tp1sq = tp1 * tp1;
+  // TODO the lifecycle of "map" is currently not 100% correct
+  // it might not be freed if this method is called more than once
+  int * map = this->map;
+  #pragma offload_transfer target(mic:_cop) \
+    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0)) \
+    in(map: length(tp1) alloc_if(1) free_if(0))
+  #endif
+
+}
+
+/* ----------------------------------------------------------------------
+    Implementation
+   ---------------------------------------------------------------------- */
+
+namespace {
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(push, target(mic))
+#endif
+
+namespace overloaded {
+  double sqrt(double a) { return ::sqrt(a); }
+  float sqrt(float a) { return ::sqrtf(a); }
+  double sin(double a) { return ::sin(a); }
+  float sin(float a) { return ::sinf(a); }
+  double cos(double a) { return ::cos(a); }
+  float cos(float a) { return ::cosf(a); }
+  double exp(double a) { return ::exp(a); }
+  float exp(float a) { return ::expf(a); }
+  double pow(double a, double b) { return ::pow(a, b); }
+  float pow(float a, float b) { return ::powf(a, b); }
+}
+
+/* ----------------------------------------------------------------------
+    Scalar AIREBO implementation, standalone, with massive code reuse
+    compared to original code.
+   ---------------------------------------------------------------------- */
+
+#define M_PI           3.14159265358979323846  /* pi */
+
+#define CARBON 0
+#define HYDROGEN 1
+#define TOL 1.0e-9
+
+template
+inline T fmin_nonan(T a, T b) {
+  return a < b ? a : b;
+}
+template
+inline T fmax_nonan(T a, T b) {
+  return a > b ? a : b;
+}
+
+template
+inline flt_t Sp(flt_t r, flt_t lo, flt_t hi, flt_t * del) {
+  flt_t t = (r - lo) / (hi - lo);
+  if (t <= 0) {
+    if (del) *del = 0;
+    return 1;
+  } else if (t >= 1) {
+    if (del) *del = 0;
+    return 0;
+  } else {
+    t *= static_cast(M_PI);
+    if (del) *del = static_cast(-0.5 * M_PI)
+                  * overloaded::sin(t) / (hi - lo);
+    return static_cast(0.5) * (1 + overloaded::cos(t));
+  }
+}
+
+template
+inline flt_t Sp2(flt_t r, flt_t lo, flt_t hi, flt_t * del) {
+  flt_t t = (r - lo) / (hi - lo);
+  if (t <= 0) {
+    if (del) *del = 0;
+    return 1;
+  } else if (t >= 1) {
+    if (del) *del = 0;
+    return 0;
+  } else {
+    if (del) *del = 6 * (t * t - t) / (hi - lo);
+    return 1 - t * t * (3 - 2 * t);
+  }
+}
+
+template
+inline flt_t eval_poly_lin(int n, flt_t * coeffs, flt_t x, flt_t * deriv) {
+  flt_t result = coeffs[n - 1];
+  *deriv = coeffs[n - 1] * (n - 1);
+  for (int i = n - 2; i > 0; i--) {
+    result = coeffs[i] + x * result;
+    *deriv = coeffs[i] * i + x * (*deriv);
+  }
+  result = coeffs[0] + x * result;
+  return result;
+}
+
+template
+inline flt_t gSpline(KernelArgsAIREBOT * ka, int itype, flt_t cos, flt_t N, flt_t * dgdc, flt_t * dgdN) {
+  flt_t NCmin = ka->params.NCmin;
+  flt_t NCmax = ka->params.NCmax;
+  int index = 0;
+  flt_t * gDom = NULL;
+  int nDom = 0;
+  int offs = 0;
+  if (itype == 0) {
+    nDom = 4;
+    gDom = &ka->params.gCdom[0];
+    if (N > NCmin) offs = 4 * 6;
+  } else {
+    nDom = 3;
+    gDom = &ka->params.gHdom[0];
+    offs = 8 * 6;
+  }
+  cos = fmax_nonan(gDom[0], fmin_nonan(gDom[nDom], cos));
+  int i;
+  for (i = 0; i < nDom; i++) {
+    if (cos >= gDom[i] && cos <= gDom[i + 1]) {
+      index = i;
+    }
+  }
+  flt_t g = eval_poly_lin(6, &ka->params.gVal[offs+index*6], cos, dgdc);
+  *dgdN = 0;
+  if (itype == 0 && N > NCmin && N < NCmax) {
+    flt_t dg1;
+    flt_t g1 = eval_poly_lin(6, &ka->params.gVal[index*6], cos, &dg1);
+    flt_t dS;
+    flt_t cut = Sp(N, NCmin, NCmax, &dS);
+    *dgdN = dS * (g1 - g);
+    g = g + cut * (g1 - g);
+    *dgdc = *dgdc + cut * (dg1 - *dgdc);
+  }
+  return g;
+}
+
+template
+inline flt_t eval_poly_bi(int n, flt_t * coeffs, flt_t x, flt_t y, 
+			  flt_t * deriv) {
+  flt_t dy;
+  flt_t vy = eval_poly_lin(n, &coeffs[n * (n - 1)], y, &dy);
+  flt_t result = vy;
+  deriv[0] = vy * (n - 1);
+  deriv[1] = dy;
+  for (int i = n - 2; i > 0; i--) {
+    vy = eval_poly_lin(n, &coeffs[n * i], y, &dy);
+    result = vy + x * result;
+    deriv[0] = vy * i + x * deriv[0];
+    deriv[1] = dy + x * deriv[1];
+  }
+  result = eval_poly_lin(n, &coeffs[0], y, &dy) + x * result;
+  deriv[1] = dy + x * deriv[1];
+  return result;
+}
+
+template
+inline flt_t eval_poly_tri(int n, flt_t * coeffs, flt_t x, flt_t y, flt_t z, 
+			   flt_t * deriv) {
+  flt_t dyz[2];
+  flt_t vyz = eval_poly_bi(n, &coeffs[n * n * (n - 1)], y, z, &dyz[0]);
+  flt_t result = vyz;
+  deriv[0] = vyz * (n - 1);
+  deriv[1] = dyz[0];
+  deriv[2] = dyz[1];
+  for (int i = n - 2; i > 0; i--) {
+    vyz = eval_poly_bi(n, &coeffs[n * n * i], y, z, &dyz[0]);
+    result = vyz + x * result;
+    deriv[0] = vyz * i + x * deriv[0];
+    deriv[1] = dyz[0] + x * deriv[1];
+    deriv[2] = dyz[1] + x * deriv[2];
+  }
+  result = eval_poly_bi(n, &coeffs[0], y, z, &dyz[0]) + x * result;
+  deriv[1] = dyz[0] + x * deriv[1];
+  deriv[2] = dyz[1] + x * deriv[2];
+  return result;
+}
+
+template
+inline flt_t PijSpline(KernelArgsAIREBOT * ka, int itype, 
+		       int jtype, flt_t NC, flt_t NH, flt_t * dN) {
+  dN[0] = 0.0;
+  dN[1] = 0.0;
+  if (itype == HYDROGEN) return 0;
+  flt_t *pCJdom = jtype == CARBON ? &ka->params.pCCdom[0][0] : 
+    &ka->params.pCHdom[0][0];
+  NC = fmax_nonan(pCJdom[0], fmin_nonan(pCJdom[1], NC));
+  NH = fmax_nonan(pCJdom[2], fmin_nonan(pCJdom[3], NH));
+  int nC = floor(NC);
+  int nH = floor(NH);
+  #define PijSelect(a, b) (jtype == CARBON ? ka->params.a : ka->params.b)
+  if (fabs(NC - nC) < TOL && fabs(NH - nH) < TOL) {
+    dN[0] = PijSelect(PCCdfdx, PCHdfdx)[nC][nH];
+    dN[1] = PijSelect(PCCdfdy, PCHdfdy)[nC][nH];
+    return PijSelect(PCCf, PCHf)[nC][nH];
+  }
+  if (NC == pCJdom[1]) nC -= 1;
+  if (NH == pCJdom[3]) nH -= 1;
+  return eval_poly_bi(4, &PijSelect(pCC, pCH)[nC][nH][0], NC, NH, dN);
+  #undef PijSelect
+}
+
+template
+inline flt_t TijSpline(KernelArgsAIREBOT * ka, flt_t Nij, 
+    flt_t Nji, flt_t Nijconj, acc_t * dN3) {
+  flt_t * Tijdom = &ka->params.Tijdom[0][0];
+  Nij = fmax_nonan(Tijdom[0], fmin_nonan(Tijdom[1], Nij));
+  Nji = fmax_nonan(Tijdom[2], fmin_nonan(Tijdom[3], Nji));
+  Nijconj = fmax_nonan(Tijdom[4], fmin_nonan(Tijdom[5], Nijconj));
+  int nij = floor(Nij);
+  int nji = floor(Nji);
+  int nijconj = floor(Nijconj);
+  if (fabs(Nij - nij) < TOL && fabs(Nji - nji) < 
+			  TOL && fabs(Nijconj - nijconj) < TOL) {
+    dN3[0] = ka->params.Tdfdx[nij][nji][nijconj];
+    dN3[1] = ka->params.Tdfdy[nij][nji][nijconj];
+    dN3[2] = ka->params.Tdfdz[nij][nji][nijconj];
+    return ka->params.Tf[nij][nji][nijconj];
+  }
+  if (Nij == Tijdom[1]) nij -= 1;
+  if (Nji == Tijdom[3]) nji -= 1;
+  if (Nijconj == Tijdom[5]) nijconj -= 1;
+  return eval_poly_tri(4, &ka->params.Tijc[nij][nji][nijconj][0], Nij, 
+    Nji, Nijconj, dN3);
+}
+
+template
+inline flt_t piRCSpline(KernelArgsAIREBOT * ka, int itype, 
+    int jtype, flt_t Nij, flt_t Nji, flt_t Nijconj, acc_t * dN3) {
+  const int HH = 2;
+  const int CH = 1;
+  /* const int CC = 0; */
+  int select = itype + jtype;
+  #define piRCSelect(a, b, c) (select == HH ? ka->params.a : select == CH ? \
+			       ka->params.b : ka->params.c)
+  flt_t * piIJdom = &piRCSelect(piHHdom, piCHdom, piCCdom)[0][0];
+  if (select == HH) {
+    if (Nij < piIJdom[0] || Nij > piIJdom[1] || Nji < piIJdom[2] || 
+	Nji > piIJdom[3] || Nijconj < piIJdom[4] || Nijconj > piIJdom[5]) {
+      Nij = 0;
+      Nji = 0;
+      Nijconj = 0;
+    }
+  }
+  Nij = fmax_nonan(piIJdom[0], fmin_nonan(piIJdom[1], Nij));
+  Nji = fmax_nonan(piIJdom[2], fmin_nonan(piIJdom[3], Nji));
+  Nijconj = fmax_nonan(piIJdom[4], fmin_nonan(piIJdom[5], Nijconj));
+  int nij = floor(Nij);
+  int nji = floor(Nji);
+  int nijconj = floor(Nijconj);
+  if (fabs(Nij - nij) < TOL && fabs(Nji - nji) < 
+			  TOL && fabs(Nijconj - nijconj) < TOL) {
+    dN3[0] = piRCSelect(piHHdfdx, piCHdfdx, piCCdfdx)[nij][nji][nijconj];
+    dN3[1] = piRCSelect(piHHdfdy, piCHdfdy, piCCdfdy)[nij][nji][nijconj];
+    dN3[2] = piRCSelect(piHHdfdz, piCHdfdz, piCCdfdz)[nij][nji][nijconj];
+    return piRCSelect(piHHf, piCHf, piCCf)[nij][nji][nijconj];
+  }
+  if (Nij == piIJdom[1]) nij -= 1;
+  if (Nji == piIJdom[3]) nji -= 1;
+  if (Nijconj == piIJdom[5]) nijconj -= 1;
+  return eval_poly_tri(4, 
+    &piRCSelect(piHH, piCH, piCC)[nij][nji][nijconj][0], Nij, Nji, Nijconj, 
+    dN3);
+  #undef piRCSelect
+}
+
+/*
+ * Implements the p_ij term in airebo, which occurs on 4 different occasions
+ * in the original lammps code.
+ */
+template
+inline flt_t frebo_pij(KernelArgsAIREBOT * ka, int i, int j, 
+    flt_t rijx, flt_t rijy, flt_t rijz, flt_t rijmag, flt_t wij, flt_t VA, 
+    flt_t * sum_N, acc_t fij[3]) {
+  ResultForceT * result_f = ka->result_f;
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  flt_t * nC = ka->nC;
+  flt_t * nH = ka->nH;
+  flt_t x_i = x[i].x;
+  flt_t y_i = x[i].y;
+  flt_t z_i = x[i].z;
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+  flt_t invrijm = 1 / rijmag;
+  flt_t invrijm2 = invrijm * invrijm;
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t Nmin = ka->params.Nmin;
+  flt_t Nmax = ka->params.Nmax;
+  flt_t Nij = nC[i] + nH[i] - wij;
+  flt_t NijC = nC[i] - wij * (1 - jtype);
+  flt_t NijH = nH[i] - wij * jtype;
+  flt_t sum_pij = 0;
+  flt_t sum_dpij_dN = 0;
+  flt_t dN2[2] = {0};
+  flt_t pij = 0;
+  *sum_N = 0;
+  int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int pass;
+  for (pass = 0; pass < 2; pass++) {
+    int kk;
+    int knum = ka->neigh_rebo.num[i];
+    for (kk = 0; kk < knum; kk++) {
+      int k = neighs[kk];
+      if (k == j) continue;
+      flt_t rikx = x_i - x[k].x;
+      flt_t riky = y_i - x[k].y;
+      flt_t rikz = z_i - x[k].z;
+      int ktype = map[x[k].w];
+      flt_t rikmag = overloaded::sqrt(rikx * rikx + riky * riky + rikz * rikz);
+      flt_t rho_k = ka->params.rho[ktype][1];
+      flt_t rho_j = ka->params.rho[jtype][1];
+      flt_t lamdajik = 4 * itype * ((rho_k - rikmag) - (rho_j - rijmag));
+      flt_t ex_lam = exp(lamdajik);
+      flt_t rcminik = ka->params.rcmin[itype][ktype];
+      flt_t rcmaxik = ka->params.rcmax[itype][ktype];
+      flt_t dwik;
+      flt_t wik = Sp(rikmag, rcminik, rcmaxik, &dwik);
+      flt_t Nki = nC[k] + nH[k] - wik;
+      flt_t cosjik = (rijx * rikx + rijy * riky + rijz * rikz) / 
+	(rijmag * rikmag);
+      cosjik = fmin_nonan(1, fmax_nonan(-1, cosjik));
+      flt_t dgdc, dgdN;
+      flt_t g = gSpline(ka, itype, cosjik, Nij, &dgdc, &dgdN);
+      if (pass == 0) {
+        sum_pij += wik * g * ex_lam;
+        sum_dpij_dN += wik * dgdN * ex_lam;
+        flt_t cutN = Sp(Nki, Nmin, Nmax, NULL);
+        *sum_N += (1 - ktype) * wik * cutN;
+      } else {
+        flt_t tmp = -0.5 * pij * pij * pij;
+        flt_t invrikm = 1 / rikmag;
+        flt_t rjkx = rikx - rijx;
+        flt_t rjky = riky - rijy;
+        flt_t rjkz = rikz - rijz;
+        flt_t rjkmag = sqrt(rjkx * rjkx + rjky * rjky + rjkz * rjkz);
+        flt_t rijrik = 2 * rijmag * rikmag;
+        flt_t rr = rijmag * rijmag - rikmag * rikmag;
+        flt_t dctdjk = -2 / rijrik;
+        flt_t dctdik = (-rr + rjkmag * rjkmag) / (rijrik * rikmag * rikmag);
+        flt_t dctdij = (rr + rjkmag * rjkmag) / (rijrik * rijmag * rijmag);
+
+        acc_t fi[3], fj[3], fk[3];
+        flt_t pref = 0.5 * VA * tmp;
+        flt_t tmp20 = pref * wik * dgdc * ex_lam;
+        fj[0] = fj[1] = fj[2] = 0;
+        fi[0] = -tmp20 * dctdik * rikx;
+        fi[1] = -tmp20 * dctdik * riky;
+        fi[2] = -tmp20 * dctdik * rikz;
+        fk[0] =  tmp20 * dctdik * rikx;
+        fk[1] =  tmp20 * dctdik * riky;
+        fk[2] =  tmp20 * dctdik * rikz;
+
+        fij[0] += -tmp20 * dctdij * rijx;
+        fij[1] += -tmp20 * dctdij * rijy;
+        fij[2] += -tmp20 * dctdij * rijz;
+
+        fi[0] += -tmp20 * dctdjk * rjkx;
+        fi[1] += -tmp20 * dctdjk * rjky;
+        fi[2] += -tmp20 * dctdjk * rjkz;
+        fk[0] +=  tmp20 * dctdjk * rjkx;
+        fk[1] +=  tmp20 * dctdjk * rjky;
+        fk[2] +=  tmp20 * dctdjk * rjkz;
+        fij[0] -= -tmp20 * dctdjk * rjkx;
+        fij[1] -= -tmp20 * dctdjk * rjky;
+        fij[2] -= -tmp20 * dctdjk * rjkz;
+
+        flt_t tmp21 = pref * (wik * g * ex_lam * 4 * itype);
+        fij[0] -= 1 * tmp21 * rijx * invrijm;
+        fij[1] -= 1 * tmp21 * rijy * invrijm;
+        fij[2] -= 1 * tmp21 * rijz * invrijm;
+        fi[0] -= tmp21 * (-rikx * invrikm);
+        fi[1] -= tmp21 * (-riky * invrikm);
+        fi[2] -= tmp21 * (-rikz * invrikm);
+        fk[0] -= tmp21 * (rikx * invrikm);
+        fk[1] -= tmp21 * (riky * invrikm);
+        fk[2] -= tmp21 * (rikz * invrikm);
+
+        // coordination forces
+
+        // dwik forces
+        flt_t tmp22 = pref * dwik * g * ex_lam * invrikm;
+        fi[0] -= tmp22 * rikx;
+        fi[1] -= tmp22 * riky;
+        fi[2] -= tmp22 * rikz;
+        fk[0] += tmp22 * rikx;
+        fk[1] += tmp22 * riky;
+        fk[2] += tmp22 * rikz;
+
+        // PIJ forces
+        flt_t tmp23 = pref * dN2[ktype] * dwik * invrikm;
+        fi[0] -= tmp23 * rikx;
+        fi[1] -= tmp23 * riky;
+        fi[2] -= tmp23 * rikz;
+        fk[0] += tmp23 * rikx;
+        fk[1] += tmp23 * riky;
+        fk[2] += tmp23 * rikz;
+
+        // dgdN forces
+        flt_t tmp24 = pref * sum_dpij_dN * dwik * invrikm;
+        fi[0] -= tmp24 * rikx;
+        fi[1] -= tmp24 * riky;
+        fi[2] -= tmp24 * rikz;
+        fk[0] += tmp24 * rikx;
+        fk[1] += tmp24 * riky;
+        fk[2] += tmp24 * rikz;
+
+        result_f[i].x += fi[0];
+        result_f[i].y += fi[1];
+        result_f[i].z += fi[2];
+        result_f[j].x += fj[0];
+        result_f[j].y += fj[1];
+        result_f[j].z += fj[2];
+        result_f[k].x += fk[0];
+        result_f[k].y += fk[1];
+        result_f[k].z += fk[2];
+      }
+    }
+    if (pass == 0) {
+      flt_t PijS = PijSpline(ka, itype, jtype, NijC, NijH, dN2);
+      pij = 1 / overloaded::sqrt(1 + sum_pij + PijS);
+    }
+  }
+  return pij;
+}
+
+template
+inline flt_t frebo_pi_rc(KernelArgsAIREBOT * ka, int itype, 
+    int jtype, flt_t Nij, flt_t Nji, flt_t Nijconj, flt_t * dN3) {
+  acc_t dN3tmp[3] = {0};
+  flt_t ret = piRCSpline(ka, itype, jtype, Nij, Nji, Nijconj, dN3tmp);
+  dN3[0] = dN3tmp[0];
+  dN3[1] = dN3tmp[1];
+  dN3[2] = dN3tmp[2];
+  return ret;
+}
+
+template
+inline flt_t frebo_Tij(KernelArgsAIREBOT * ka, int itype, 
+    int jtype, flt_t Nij, flt_t Nji, flt_t Nijconj, flt_t * dN3) {
+  dN3[0] = 0;
+  dN3[1] = 0;
+  dN3[2] = 0;
+  if (itype == HYDROGEN || jtype == HYDROGEN) return 0;
+  acc_t dN3tmp[3] = {0};
+  flt_t ret = TijSpline(ka, Nij, Nji, Nijconj, dN3tmp);
+  dN3[0] = dN3tmp[0];
+  dN3[1] = dN3tmp[1];
+  dN3[2] = dN3tmp[2];
+  return ret;
+}
+
+/*
+ * Implements a scalar version of the sum cos^1(omega) term used in pi^dh_ij.
+ * Occurs in both bondorder and bondorderLJ.
+ */
+template
+inline flt_t frebo_sum_omega(KernelArgsAIREBOT * ka, int i, int j,
+ flt_t r23x, flt_t r23y, flt_t r23z, flt_t r23mag, flt_t VA, acc_t fij[3]) {
+  ResultForceT * result_f = ka->result_f;
+  acc_t sum_omega = 0;
+  int a2 = i;
+  int a3 = j;
+  flt_t r32x = - r23x;
+  flt_t r32y = - r23y;
+  flt_t r32z = - r23z;
+  int * map = ka->map;
+  AtomAIREBOT * x = ka->x;
+  flt_t thmin = ka->params.thmin;
+  flt_t thmax = ka->params.thmax;
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+  int * neighs_i = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int * neighs_j = ka->neigh_rebo.entries + ka->neigh_rebo.offset[j];
+  int num_i = ka->neigh_rebo.num[i];
+  int num_j = ka->neigh_rebo.num[j];
+  int kk;
+  for (kk = 0; kk < num_i; kk++) {
+    int k = neighs_i[kk];
+    if (k == j) continue;
+    int a1 = k;
+    int ktype = map[x[k].w];
+    flt_t r21x = x[a2].x - x[a1].x;
+    flt_t r21y = x[a2].y - x[a1].y;
+    flt_t r21z = x[a2].z - x[a1].z;
+    flt_t r21mag = overloaded::sqrt(r21x * r21x + r21y * r21y + r21z * r21z);
+    flt_t cos321 = (r23x * r21x + r23y * r21y + r23z * r21z) / 
+      (r23mag * r21mag);
+    cos321 = fmin_nonan(1, fmax_nonan(-1, cos321));
+    flt_t sin321 = overloaded::sqrt(1 - cos321 * cos321);
+    if (sin321 == 0) continue;
+    flt_t sink2i = 1 / (sin321 * sin321);
+    flt_t rik2i = 1 / (r21mag * r21mag);
+    flt_t rr = r23mag * r23mag - r21mag * r21mag;
+    flt_t r31x = r21x - r23x;
+    flt_t r31y = r21y - r23y;
+    flt_t r31z = r21z - r23z;
+    flt_t r31mag2 = r31x * r31x + r31y * r31y + r31z * r31z;
+    flt_t rijrik = 2 * r23mag * r21mag;
+    flt_t r21mag2 = r21mag * r21mag;
+    flt_t dctik = (-rr + r31mag2) / (rijrik * r21mag2);
+    flt_t dctij = (rr + r31mag2) / (rijrik * r23mag * r23mag);
+    flt_t dctjk = -2 / rijrik;
+    flt_t rcmin21  = ka->params.rcmin [itype][ktype];
+    flt_t rcmaxp21 = ka->params.rcmaxp[itype][ktype];
+    flt_t dw21;
+    flt_t w21 = Sp(r21mag, rcmin21, rcmaxp21, &dw21);
+    // why does this additional cutoff in the cosine exist?
+    // the original code by stuart answers this:
+    // it avoid issues when bonds in the dihedral are linear
+    // by switching the dihedral off beforehand.
+    // This is the reason for both the sin == 0 checks and the
+    // tspjik = Sp2(..) calls.
+    // Unfortunately, this is not exactly stated in the original paper.
+    // It might be similar in purpose to the H(sin - s^min) term that
+    // appears in that paper, but can not be found in original REBO papers.
+    flt_t dtsjik;
+    flt_t tspjik = Sp2(cos321, thmin, thmax, &dtsjik);
+    dtsjik = - dtsjik;
+    int ll;
+    for (ll = 0; ll < num_j; ll++) {
+      int l = neighs_j[ll];
+      if (l == i || l == k) continue;
+      int ltype = map[x[l].w];
+      int a4 = l;
+      flt_t r34x = x[a3].x - x[a4].x;
+      flt_t r34y = x[a3].y - x[a4].y;
+      flt_t r34z = x[a3].z - x[a4].z;
+      flt_t r34mag = overloaded::sqrt(r34x * r34x + r34y * r34y + r34z * r34z);
+      flt_t cos234 = (r32x * r34x + r32y * r34y + r32z * r34z) / 
+	(r23mag * r34mag);
+      cos234 = fmin_nonan(1, fmax_nonan(-1, cos234));
+      flt_t sin234 = overloaded::sqrt(1 - cos234 * cos234);
+      if (sin234 == 0) continue;
+      flt_t sinl2i = 1 / (sin234 * sin234);
+      flt_t rjl2i = 1 / (r34mag * r34mag);
+
+      flt_t rcminjl = ka->params.rcmin[jtype][ltype];
+      flt_t rcmaxpjl = ka->params.rcmaxp[jtype][ltype];
+      flt_t dw34;
+      flt_t w34 = Sp(r34mag, rcminjl, rcmaxpjl, &dw34);
+      flt_t rr = (r23mag * r23mag) - (r34mag * r34mag);
+      flt_t r24x = r23x + r34x;
+      flt_t r24y = r23y + r34y;
+      flt_t r24z = r23z + r34z;
+      flt_t r242 =
+          (r24x * r24x) + (r24y * r24y) + (r24z * r24z);
+      flt_t rijrjl = 2 * r23mag * r34mag;
+      flt_t rjl2 = r34mag * r34mag;
+      flt_t dctjl = (-rr + r242) / (rijrjl * rjl2);
+      flt_t dctji = (rr + r242) / (rijrjl * r23mag * r23mag);
+      flt_t dctil = -2 / rijrjl;
+      flt_t dtsijl;
+      flt_t tspijl = Sp2(cos234, thmin, thmax, &dtsijl);
+      dtsijl = -dtsijl; // need minus sign
+      flt_t prefactor = VA;
+
+      flt_t cross321x = (r32y * r21z) - (r32z * r21y);
+      flt_t cross321y = (r32z * r21x) - (r32x * r21z);
+      flt_t cross321z = (r32x * r21y) - (r32y * r21x);
+      flt_t cross234x = (r23y * r34z) - (r23z * r34y);
+      flt_t cross234y = (r23z * r34x) - (r23x * r34z);
+      flt_t cross234z = (r23x * r34y) - (r23y * r34x);
+
+      flt_t cwnum = (cross321x * cross234x) +
+              (cross321y * cross234y) +
+              (cross321z * cross234z);
+      flt_t cwnom = r21mag * r34mag * r23mag * r23mag * sin321 * sin234;
+      flt_t om1234 = cwnum / cwnom;
+      flt_t cw = om1234;
+      sum_omega += ((1 - (om1234 * om1234)) * w21 * w34) *
+              (1 - tspjik) * (1 - tspijl);
+      if (VA == static_cast(0.0)) continue;
+
+      flt_t dt1dik = (rik2i) - (dctik * sink2i * cos321);
+      flt_t dt1djk = (-dctjk * sink2i * cos321);
+      flt_t dt1djl = (rjl2i) - (dctjl * sinl2i * cos234);
+      flt_t dt1dil = (-dctil * sinl2i * cos234);
+      flt_t dt1dij = (2 / (r23mag * r23mag)) -
+               (dctij * sink2i * cos321) -
+               (dctji * sinl2i * cos234);
+
+      flt_t dt2dikx = (-r23z * cross234y) + (r23y * cross234z);
+      flt_t dt2diky = (-r23x * cross234z) + (r23z * cross234x);
+      flt_t dt2dikz = (-r23y * cross234x) + (r23x * cross234y);
+
+      flt_t dt2djlx = (-r23y * cross321z) + (r23z * cross321y);
+      flt_t dt2djly = (-r23z * cross321x) + (r23x * cross321z);
+      flt_t dt2djlz = (-r23x * cross321y) + (r23y * cross321x);
+
+      flt_t dt2dijx = (r21z * cross234y) - (r34z * cross321y) -
+      flt_t      (r21y * cross234z) + (r34y * cross321z);
+      flt_t dt2dijy = (r21x * cross234z) - (r34x * cross321z) -
+      flt_t      (r21z * cross234x) + (r34z * cross321x);
+      flt_t dt2dijz = (r21y * cross234x) - (r34y * cross321x) -
+      flt_t      (r21x * cross234y) + (r34x * cross321y);
+
+      flt_t aa = (prefactor * 2 * cw / cwnom) * w21 * w34 *
+           (1 - tspjik) * (1 - tspijl);
+      flt_t aaa1 = -prefactor * (1 - (om1234 * om1234)) *
+             (1 - tspjik) * (1 - tspijl);
+      flt_t aaa2 = -prefactor * (1 - (om1234 * om1234)) * w21 * w34;
+      flt_t at2 = aa * cwnum;
+
+      flt_t fcijpc = (-dt1dij * at2) +
+              (aaa2 * dtsjik * dctij * (1 - tspijl)) +
+              (aaa2 * dtsijl * dctji * (1 - tspjik));
+      flt_t fcikpc = (-dt1dik * at2) +
+              (aaa2 * dtsjik * dctik * (1 - tspijl));
+      flt_t fcjlpc = (-dt1djl * at2) +
+              (aaa2 * dtsijl * dctjl * (1 - tspjik));
+      flt_t fcjkpc = (-dt1djk * at2) +
+              (aaa2 * dtsjik * dctjk * (1 - tspijl));
+      flt_t fcilpc = (-dt1dil * at2) +
+              (aaa2 * dtsijl * dctil * (1 - tspjik));
+
+      flt_t F23x = (fcijpc * r23x) + (aa * dt2dijx);
+      flt_t F23y = (fcijpc * r23y) + (aa * dt2dijy);
+      flt_t F23z = (fcijpc * r23z) + (aa * dt2dijz);
+
+      flt_t F12x = (fcikpc * r21x) + (aa * dt2dikx);
+      flt_t F12y = (fcikpc * r21y) + (aa * dt2diky);
+      flt_t F12z = (fcikpc * r21z) + (aa * dt2dikz);
+
+      flt_t F34x = (fcjlpc * r34x) + (aa * dt2djlx);
+      flt_t F34y = (fcjlpc * r34y) + (aa * dt2djly);
+      flt_t F34z = (fcjlpc * r34z) + (aa * dt2djlz);
+
+      flt_t F31x = (fcjkpc * r31x);
+      flt_t F31y = (fcjkpc * r31y);
+      flt_t F31z = (fcjkpc * r31z);
+
+      flt_t F24x = (fcilpc * r24x);
+      flt_t F24y = (fcilpc * r24y);
+      flt_t F24z = (fcilpc * r24z);
+
+      flt_t f1x = -F12x - F31x;
+      flt_t f1y = -F12y - F31y;
+      flt_t f1z = -F12z - F31z;
+      flt_t f2x = F12x + F31x;
+      flt_t f2y = F12y + F31y;
+      flt_t f2z = F12z + F31z;
+      flt_t f3x = F34x + F24x;
+      flt_t f3y = F34y + F24y;
+      flt_t f3z = F34z + F24z;
+      flt_t f4x = -F34x - F24x;
+      flt_t f4y = -F34y - F24y;
+      flt_t f4z = -F34z - F24z;
+
+      fij[0] += F23x + F24x - F31x;
+      fij[1] += F23y + F24y - F31y;
+      fij[2] += F23z + F24z - F31z;
+
+      // coordination forces
+
+      flt_t tmp20 = VA * ((1 - (om1234 * om1234))) *
+             (1 - tspjik) * (1 - tspijl) * dw21 * w34 / r21mag;
+      f2x -= tmp20 * r21x;
+      f2y -= tmp20 * r21y;
+      f2z -= tmp20 * r21z;
+      f1x += tmp20 * r21x;
+      f1y += tmp20 * r21y;
+      f1z += tmp20 * r21z;
+
+      flt_t tmp21 = VA * ((1 - (om1234 * om1234))) *
+             (1 - tspjik) * (1 - tspijl) * w21 * dw34 / r34mag;
+      f3x -= tmp21 * r34x;
+      f3y -= tmp21 * r34y;
+      f3z -= tmp21 * r34z;
+      f4x += tmp21 * r34x;
+      f4y += tmp21 * r34y;
+      f4z += tmp21 * r34z;
+
+      result_f[a1].x += f1x;
+      result_f[a1].y += f1y;
+      result_f[a1].z += f1z;
+      result_f[a2].x += f2x;
+      result_f[a2].y += f2y;
+      result_f[a2].z += f2z;
+      result_f[a3].x += f3x;
+      result_f[a3].y += f3y;
+      result_f[a3].z += f3z;
+      result_f[a4].x += f4x;
+      result_f[a4].y += f4y;
+      result_f[a4].z += f4z;
+    }
+  }
+  return sum_omega;
+}
+
+/*
+ * Implements a scalar implementation the force update due to splines.
+ * It is used for both pi^rc_ij and T_ij.
+ * Occurs four times in each bondorder and bondorderLJ.
+ */
+template
+inline void frebo_N_spline_force(KernelArgsAIREBOT * ka, int i, 
+    int j, flt_t VA, flt_t dN, flt_t dNconj, flt_t Nconj) {
+  int * map = ka->map;
+  AtomAIREBOT * x = ka->x;
+  ResultForceT * result_f = ka->result_f;
+  flt_t * nC = ka->nC;
+  flt_t * nH = ka->nH;
+  flt_t Nmin = ka->params.Nmin;
+  flt_t Nmax = ka->params.Nmax;
+  int itype = map[x[i].w];
+  int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int knum = ka->neigh_rebo.num[i];
+  int kk;
+  for (kk = 0; kk < knum; kk++) {
+    int k = neighs[kk];
+    if (k == j) continue;
+    flt_t rikx = x[i].x - x[k].x;
+    flt_t riky = x[i].y - x[k].y;
+    flt_t rikz = x[i].z - x[k].z;
+    flt_t rikmag = overloaded::sqrt(rikx * rikx + riky * riky + rikz * rikz);
+    int ktype = map[x[k].w];
+    flt_t rcminik = ka->params.rcmin[itype][ktype];
+    flt_t rcmaxik = ka->params.rcmax[itype][ktype];
+    flt_t dwik;
+    flt_t wik = Sp(rikmag, rcminik, rcmaxik, &dwik);
+    flt_t Nki = nC[k] + nH[k] - wik;
+    flt_t dNki;
+    flt_t SpN = Sp(Nki, Nmin, Nmax, &dNki);
+    flt_t fdN = VA * dN * dwik / rikmag;
+    flt_t fdNconj = VA * dNconj * 2 * Nconj * dwik * SpN / rikmag;
+    flt_t ffactor = fdN;
+    if (ktype == 0) ffactor += fdNconj;
+    flt_t fkx = ffactor * rikx;
+    flt_t fky = ffactor * riky;
+    flt_t fkz = ffactor * rikz;
+    result_f[i].x -= fkx;
+    result_f[i].y -= fky;
+    result_f[i].z -= fkz;
+    result_f[k].x += fkx;
+    result_f[k].y += fky;
+    result_f[k].z += fkz;
+    if (ktype != 0 || fabs(dNki) <= TOL) continue;
+    int * neighs_k = ka->neigh_rebo.entries + ka->neigh_rebo.offset[k];
+    int nnum = ka->neigh_rebo.num[k];
+    int nn;
+    for (nn = 0; nn < nnum; nn++) {
+      int n = neighs_k[nn];
+      if (n == i) continue;
+      flt_t rknx = x[k].x - x[n].x;
+      flt_t rkny = x[k].y - x[n].y;
+      flt_t rknz = x[k].z - x[n].z;
+      flt_t rknmag = overloaded::sqrt(rknx * rknx + rkny * rkny + rknz * rknz);
+      int ntype = map[x[n].w];
+      flt_t rcminkn = ka->params.rcmin[ktype][ntype];
+      flt_t rcmaxkn = ka->params.rcmax[ktype][ntype];
+      flt_t dwkn;
+      Sp(rknmag, rcminkn, rcmaxkn, &dwkn);
+      flt_t ffactor = VA * dNconj * 2 * Nconj * wik * dNki * dwkn / rknmag;
+      result_f[k].x -= ffactor * rknx;
+      result_f[k].y -= ffactor * rkny;
+      result_f[k].z -= ffactor * rknz;
+      result_f[n].x += ffactor * rknx;
+      result_f[n].y += ffactor * rkny;
+      result_f[n].z += ffactor * rknz;
+    }
+  }
+}
+
+/*
+ * This data-structure contains the result of a search through neighbor-lists.
+ * It is used to calculate C_ij and the corresponding force updates.
+ */
+template
+struct LennardJonesPathAIREBOT {
+  AtomAIREBOT del[3];
+  int num;
+  flt_t w[3];
+  flt_t dw[3];
+  flt_t r[3];
+  int idx[4];
+};
+
+/*
+ * Checks a candidate path stored in idxs whether it is better than *path
+ * and updates *path accordingly.
+ */
+template
+inline flt_t ref_lennard_jones_test_path_single(
+ KernelArgsAIREBOT * ka, flt_t best, int num, int * idxs, 
+ LennardJonesPathAIREBOT * path) {
+  LennardJonesPathAIREBOT result;
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  result.num = num;
+  flt_t combined = 1;
+  for (int i = num - 2; i >= 0; i--) {
+    int a0 = idxs[i+0];
+    int a1 = idxs[i+1];
+    flt_t delx = x[a1].x - x[a0].x;
+    flt_t dely = x[a1].y - x[a0].y;
+    flt_t delz = x[a1].z - x[a0].z;
+    flt_t rsq = delx * delx + dely * dely + delz * delz;
+    int type0 = map[x[a0].w];
+    int type1 = map[x[a1].w];
+    if (rsq >= ka->params.rcmaxsq[type0][type1]) return best;
+    flt_t r = overloaded::sqrt(rsq);
+    flt_t dw, w = Sp(r, ka->params.rcmin[type0][type1], 
+                            ka->params.rcmax[type0][type1], &dw);
+    if (w == 0) return best;
+    combined *= w;
+    if (combined <= best) return best;
+    result.idx[i] = a0;
+    result.del[i].x = delx;
+    result.del[i].y = dely;
+    result.del[i].z = delz;
+    result.r[i] = r;
+    result.w[i] = w;
+    result.dw[i] = dw;
+  }
+  result.idx[num - 1] = idxs[num - 1];
+  *path = result;
+  return combined;
+}
+
+/*
+ * Test through all paths surrounding i and j to find the corresponding
+ * best path. Uses the same iteration ordering as FLJ() does.
+ * Note that an optimization would use the j neighlist instead in the inner
+ * loop.
+ */
+template
+inline flt_t ref_lennard_jones_test_path(KernelArgsAIREBOT * ka, 
+    int i, int j, flt_t rij, flt_t rcmax, 
+    LennardJonesPathAIREBOT * path) {
+  int idxs[4];
+  idxs[0] = i;
+  idxs[1] = j;
+  flt_t best = 0;
+  if (rij <= rcmax) {
+    best = ref_lennard_jones_test_path_single(ka, best, 2, idxs, path);
+    if (best == static_cast(1.0)) return 0;
+  }
+  for (int kk = 0; kk < ka->neigh_rebo.num[i]; kk++) {
+    int k = ka->neigh_rebo.entries[ka->neigh_rebo.offset[i] + kk];
+    if (k == j) continue;
+    idxs[1] = k;
+    idxs[2] = j;
+    best = ref_lennard_jones_test_path_single(ka, best, 3, idxs, path);
+    if (best == static_cast(1.0)) return 0;
+    for (int mm = 0; mm < ka->neigh_rebo.num[k]; mm++) {
+      int m = ka->neigh_rebo.entries[ka->neigh_rebo.offset[k] + mm];
+      if (m == i || m == j) continue;
+      idxs[2] = m;
+      idxs[3] = j;
+      best = ref_lennard_jones_test_path_single(ka, best, 4, idxs, path);
+      if (best == static_cast(1.0)) return 0;
+    }
+  }
+  return 1 - best;
+}
+
+/*
+ * Conducts the force update due to C_ij, given the active path.
+ */
+template
+inline void ref_lennard_jones_force_path(KernelArgsAIREBOT * ka, 
+    flt_t dC, LennardJonesPathAIREBOT * path) {
+  AtomAIREBOT * x = ka->x;
+  ResultForceT * result_f = ka->result_f;
+  for (int i = 0; i < path->num - 1; i++) {
+    flt_t fpair = dC * path->dw[i] / path->r[i];
+    for (int j = 0; j < path->num - 1; j++) {
+      if (i != j) fpair *= path->w[j];
+    }
+    result_f[path->idx[i+0]].x -= fpair * path->del[i].x;
+    result_f[path->idx[i+0]].y -= fpair * path->del[i].y;
+    result_f[path->idx[i+0]].z -= fpair * path->del[i].z;
+    result_f[path->idx[i+1]].x += fpair * path->del[i].x;
+    result_f[path->idx[i+1]].y += fpair * path->del[i].y;
+    result_f[path->idx[i+1]].z += fpair * path->del[i].z;
+  }
+}
+
+/*
+ * Calculate the bondorderLJ term.
+ */
+template
+inline flt_t ref_lennard_jones_bondorder(KernelArgsAIREBOT * ka, 
+    int i, int j, flt_t VA, acc_t fij[3]) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+
+  flt_t delx = x[i].x - x[j].x;
+  flt_t dely = x[i].y - x[j].y;
+  flt_t delz = x[i].z - x[j].z;
+  flt_t rsq = delx * delx + dely * dely + delz * delz;
+  flt_t rij = overloaded::sqrt(rsq);
+
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t dwij;
+  flt_t wij = Sp(rij, rcminij, rcmaxij, &dwij);
+
+  flt_t the_r = ka->params.rcmin[itype][jtype];
+  flt_t scale = the_r / rij;
+  flt_t Nij = ka->nH[i] + ka->nC[i] - wij;
+  flt_t Nji = ka->nH[j] + ka->nC[j] - wij;
+  flt_t NconjtmpI;
+  acc_t fijc[3] = {0}, fjic[3] = {0};
+  flt_t pij = frebo_pij(ka, i, j, delx * scale, dely * scale, 
+    delz * scale, the_r, wij, 0.0, &NconjtmpI, fijc);
+  flt_t NconjtmpJ;
+  flt_t pji = frebo_pij(ka, j, i, -delx * scale, -dely * scale, 
+    -delz * scale, the_r, wij, 0.0, &NconjtmpJ, fjic);
+  flt_t Nijconj = 1.0 + (NconjtmpI * NconjtmpI) + (NconjtmpJ * NconjtmpJ);
+  flt_t dN3_pi_rc[3];
+  flt_t pi_rc = frebo_pi_rc(ka, itype, jtype, Nij, Nji, Nijconj, 
+    dN3_pi_rc);
+  flt_t dN3_Tij[3];
+  flt_t Tij = frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, 
+    dN3_Tij);
+  flt_t sum_omega = 0;
+  if (fabs(Tij) > TOL) {
+    sum_omega = frebo_sum_omega(ka, i, j, delx * scale, dely * 
+                                             scale, delz * scale, the_r, 0.0, 
+                                             fijc);
+  }
+  flt_t pi_dh = Tij * sum_omega;
+  flt_t bij = 0.5 * (pij + pji) + pi_rc + pi_dh;
+  flt_t dStb;
+  flt_t Stb = Sp2(bij, ka->params.bLJmin[itype][jtype], 
+    ka->params.bLJmax[itype][jtype], &dStb);
+  if (dStb != 0) {
+    flt_t pij_reverse = frebo_pij(ka, i, j, delx * scale, 
+      dely * scale, delz * scale, the_r, wij, VA * dStb, &NconjtmpI, fijc);
+    flt_t pji_reverse = frebo_pij(ka, j, i, -delx * scale, 
+      -dely * scale, -delz * scale, the_r, wij, VA * dStb, &NconjtmpJ, fjic);
+    fijc[0] -= fjic[0];
+    fijc[1] -= fjic[1];
+    fijc[2] -= fjic[2];
+    frebo_N_spline_force(ka, i, j, VA * dStb, dN3_pi_rc[0], 
+      dN3_pi_rc[2], NconjtmpI);
+    frebo_N_spline_force(ka, j, i, VA * dStb, dN3_pi_rc[1], 
+      dN3_pi_rc[2], NconjtmpJ);
+    if (fabs(Tij) > TOL) {
+      flt_t sum_omega_reverse = frebo_sum_omega(ka, i, j, 
+        delx * scale, dely * scale, delz * scale, the_r, VA * dStb * Tij, fijc);
+      frebo_N_spline_force(ka, i, j, VA * dStb * sum_omega, dN3_Tij[0], 
+        dN3_Tij[2], NconjtmpI);
+      frebo_N_spline_force(ka, j, i, VA * dStb * sum_omega, dN3_Tij[1], 
+        dN3_Tij[2], NconjtmpJ);
+    }
+    assert(fij[0] == 0);
+    assert(fij[1] == 0);
+    assert(fij[2] == 0);
+    fij[0] = scale * (fijc[0] - (delx * delx * fijc[0] + dely * delx * 
+                                 fijc[1] + delz * delx * fijc[2]) / rsq);
+    fij[1] = scale * (fijc[1] - (delx * dely * fijc[0] + dely * dely * 
+                                 fijc[1] + delz * dely * fijc[2]) / rsq);
+    fij[2] = scale * (fijc[2] - (delx * delz * fijc[0] + dely * delz * 
+                                 fijc[1] + delz * delz * fijc[2]) / rsq);
+  }
+  return Stb;
+}
+
+/*
+ * Scalar reference implementation of neighbor routine.
+ */
+template
+void ref_rebo_neigh(KernelArgsAIREBOT * ka) {
+  int offset = ka->neigh_from_atom * ka->num_neighs_per_atom;
+  for (int i = ka->neigh_from_atom; i < ka->neigh_to_atom; i++) {
+    ka->neigh_rebo.offset[i] = offset;
+    int itype = ka->map[ka->x[i].w];
+    int n = 0;
+    ka->nC[i] = 0;
+    ka->nH[i] = 0;
+    for (int j = 0; j < ka->neigh_lmp.num[i]; j++) {
+      int ji = ka->neigh_lmp.entries[ka->neigh_lmp.offset[i] + j];
+      flt_t delx = ka->x[i].x - ka->x[ji].x;
+      flt_t dely = ka->x[i].y - ka->x[ji].y;
+      flt_t delz = ka->x[i].z - ka->x[ji].z;
+      flt_t rsq = delx * delx + dely * dely + delz * delz;
+      int jtype = ka->map[ka->x[ji].w];
+      if (rsq < ka->params.rcmaxsq[itype][jtype]) {
+        ka->neigh_rebo.entries[offset + n++] = ji;
+        flt_t rcmin = ka->params.rcmin[itype][jtype];
+        flt_t rcmax = ka->params.rcmax[itype][jtype];
+        if (jtype == CARBON)
+          ka->nC[i] += Sp(overloaded::sqrt(rsq), rcmin, rcmax, NULL);
+        else
+          ka->nH[i] += Sp(overloaded::sqrt(rsq), rcmin, rcmax, NULL);
+      }
+    }
+    ka->neigh_rebo.num[i] = n;
+    offset += n;
+  }
+}
+
+template
+void ref_torsion_single_interaction(KernelArgsAIREBOT * ka, int i,
+                                    int j) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * f = ka->result_f;
+  flt_t (*rcmin)[2] = ka->params.rcmin;
+  flt_t (*rcmax)[2] = ka->params.rcmax;
+  flt_t (*epsilonT)[2] = ka->params.epsilonT;
+  flt_t thmin = ka->params.thmin;
+  flt_t thmax = ka->params.thmax;
+  int itype = map[x[i].w];
+  flt_t xtmp = x[i].x;
+  flt_t ytmp = x[i].y;
+  flt_t ztmp = x[i].z;
+  int * REBO_neighs_i = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]];
+  int jnum = ka->neigh_rebo.num[i];
+  int jtype = map[x[j].w];
+
+  flt_t del32x = x[j].x-x[i].x;
+  flt_t del32y = x[j].y-x[i].y;
+  flt_t del32z = x[j].z-x[i].z;
+  flt_t rsq = del32x*del32x + del32y*del32y + del32z*del32z;
+  flt_t r32 = overloaded::sqrt(rsq);
+  flt_t del23x = -del32x;
+  flt_t del23y = -del32y;
+  flt_t del23z = -del32z;
+  flt_t r23 = r32;
+  flt_t dw23, w23 = Sp(r23,rcmin[itype][jtype],rcmax[itype][jtype],
+    &dw23);
+
+  assert(itype == 0);
+  assert(jtype == 0);
+
+  for (int kk = 0; kk < jnum; kk++) {
+    int k = REBO_neighs_i[kk];
+    int ktype = map[x[k].w];
+    if (k == j) continue;
+    flt_t del21x = x[i].x-x[k].x;
+    flt_t del21y = x[i].y-x[k].y;
+    flt_t del21z = x[i].z-x[k].z;
+    flt_t rsq = del21x*del21x + del21y*del21y + del21z*del21z;
+    flt_t r21 = overloaded::sqrt(rsq);
+    flt_t cos321 = - ((del21x*del32x) + (del21y*del32y) +
+                (del21z*del32z)) / (r21*r32);
+    cos321 = fmin(cos321,1);
+    cos321 = fmax(cos321,-1);
+    flt_t sin321 = overloaded::sqrt(1 - cos321*cos321);
+    if (sin321 < TOL) continue;
+
+    flt_t deljkx = del21x-del23x;
+    flt_t deljky = del21y-del23y;
+    flt_t deljkz = del21z-del23z;
+    flt_t rjk2 = deljkx*deljkx + deljky*deljky + deljkz*deljkz;
+    flt_t rjk = overloaded::sqrt(rjk2);
+    flt_t rik2 = r21*r21;
+    flt_t dw21, w21 = Sp(r21,rcmin[itype][ktype],rcmax[itype][ktype],
+      &dw21);
+
+    flt_t rij = r32;
+    flt_t rik = r21;
+    flt_t rij2 = r32*r32;
+    flt_t costmp = static_cast(0.5)*(rij2+rik2-rjk2)/rij/rik;
+    flt_t dtsjik, tspjik = Sp2(costmp,thmin,thmax,&dtsjik);
+    dtsjik = -dtsjik;
+
+    int * REBO_neighs_j = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[j]];
+    int lnum = ka->neigh_rebo.num[j];
+    for (int ll = 0; ll < lnum; ll++) {
+      int l = REBO_neighs_j[ll];
+      int ltype = map[x[l].w];
+      if (l == i || l == k) continue;
+      flt_t del34x = x[j].x-x[l].x;
+      flt_t del34y = x[j].y-x[l].y;
+      flt_t del34z = x[j].z-x[l].z;
+      flt_t rsq = del34x*del34x + del34y*del34y + del34z*del34z;
+      flt_t r34 = overloaded::sqrt(rsq);
+      flt_t cos234 = (del32x*del34x + del32y*del34y +
+                del32z*del34z) / (r32*r34);
+      cos234 = fmin(cos234,1);
+      cos234 = fmax(cos234,-1);
+      flt_t sin234 = overloaded::sqrt(1 - cos234*cos234);
+      if (sin234 < TOL) continue;
+      flt_t dw34, w34 = Sp(r34,rcmin[jtype][ltype],rcmax[jtype][ltype],
+        &dw34);
+      flt_t delilx = del23x + del34x;
+      flt_t delily = del23y + del34y;
+      flt_t delilz = del23z + del34z;
+      flt_t ril2 = delilx*delilx + delily*delily + delilz*delilz;
+      flt_t ril = overloaded::sqrt(ril2);
+      flt_t rjl2 = r34*r34;
+
+      flt_t rjl = r34;
+      flt_t costmp = static_cast(0.5)*(rij2+rjl2-ril2)/rij/rjl;
+      flt_t dtsijl, tspijl = Sp2(costmp,thmin,thmax,&dtsijl);
+      dtsijl = -dtsijl; //need minus sign
+      flt_t cross321x = (del32y*del21z)-(del32z*del21y);
+      flt_t cross321y = (del32z*del21x)-(del32x*del21z);
+      flt_t cross321z = (del32x*del21y)-(del32y*del21x);
+      flt_t cross321mag = overloaded::sqrt(cross321x*cross321x+
+                         cross321y*cross321y + cross321z*cross321z);
+      flt_t cross234x = (del23y*del34z)-(del23z*del34y);
+      flt_t cross234y = (del23z*del34x)-(del23x*del34z);
+      flt_t cross234z = (del23x*del34y)-(del23y*del34x);
+      flt_t cross234mag = overloaded::sqrt(cross234x*cross234x+
+                         cross234y*cross234y + cross234z*cross234z);
+      flt_t cwnum = (cross321x*cross234x) +
+        (cross321y*cross234y)+(cross321z*cross234z);
+      flt_t cwnom = r21*r34*r32*r32*sin321*sin234;
+      flt_t cw = cwnum/cwnom;
+
+      flt_t cw2 = (static_cast(.5)*(1-cw));
+      flt_t ekijl = epsilonT[ktype][ltype];
+      flt_t Ec = 256*ekijl/405;
+      flt_t Vtors = (Ec*(overloaded::pow(cw2,5)))-(ekijl/10);
+
+      ka->result_eng += Vtors*w21*w23*w34*(1-tspjik)*(1-tspijl);
+
+      flt_t dndijx = (cross234y*del21z)-(cross234z*del21y);
+      flt_t dndijy = (cross234z*del21x)-(cross234x*del21z);
+      flt_t dndijz = (cross234x*del21y)-(cross234y*del21x);
+
+      flt_t tmpvecx = (del34y*cross321z)-(del34z*cross321y);
+      flt_t tmpvecy = (del34z*cross321x)-(del34x*cross321z);
+      flt_t tmpvecz = (del34x*cross321y)-(del34y*cross321x);
+
+      dndijx = dndijx+tmpvecx;
+      dndijy = dndijy+tmpvecy;
+      dndijz = dndijz+tmpvecz;
+
+      flt_t dndikx = (del23y*cross234z)-(del23z*cross234y);
+      flt_t dndiky = (del23z*cross234x)-(del23x*cross234z);
+      flt_t dndikz = (del23x*cross234y)-(del23y*cross234x);
+
+      flt_t dndjlx = (cross321y*del23z)-(cross321z*del23y);
+      flt_t dndjly = (cross321z*del23x)-(cross321x*del23z);
+      flt_t dndjlz = (cross321x*del23y)-(cross321y*del23x);
+
+      flt_t dcidij = ((r23*r23)-(r21*r21)+(rjk*rjk))/(2*r23*r23*r21);
+      flt_t dcidik = ((r21*r21)-(r23*r23)+(rjk*rjk))/(2*r23*r21*r21);
+      flt_t dcidjk = (-rjk)/(r23*r21);
+      flt_t dcjdji = ((r23*r23)-(r34*r34)+(ril*ril))/(2*r23*r23*r34);
+      flt_t dcjdjl = ((r34*r34)-(r23*r23)+(ril*ril))/(2*r23*r34*r34);
+      flt_t dcjdil = (-ril)/(r23*r34);
+
+      flt_t dsidij = (-cos321/sin321)*dcidij;
+      flt_t dsidik = (-cos321/sin321)*dcidik;
+      flt_t dsidjk = (-cos321/sin321)*dcidjk;
+
+      flt_t dsjdji = (-cos234/sin234)*dcjdji;
+      flt_t dsjdjl = (-cos234/sin234)*dcjdjl;
+      flt_t dsjdil = (-cos234/sin234)*dcjdil;
+
+      flt_t dxidij = (r21*sin321)+(r23*r21*dsidij);
+      flt_t dxidik = (r23*sin321)+(r23*r21*dsidik);
+      flt_t dxidjk = (r23*r21*dsidjk);
+
+      flt_t dxjdji = (r34*sin234)+(r23*r34*dsjdji);
+      flt_t dxjdjl = (r23*sin234)+(r23*r34*dsjdjl);
+      flt_t dxjdil = (r23*r34*dsjdil);
+
+      flt_t ddndij = (dxidij*cross234mag)+(cross321mag*dxjdji);
+      flt_t ddndik = dxidik*cross234mag;
+      flt_t ddndjk = dxidjk*cross234mag;
+      flt_t ddndjl = cross321mag*dxjdjl;
+      flt_t ddndil = cross321mag*dxjdil;
+      flt_t dcwddn = -cwnum/(cwnom*cwnom);
+      flt_t dcwdn = 1/cwnom;
+      flt_t dvpdcw = (-1)*Ec*static_cast(-0.5)*5*overloaded::pow(cw2,4)*
+                      w23*w21*w34*(1-tspjik)*(1-tspijl);
+
+      flt_t Ftmpx = dvpdcw*((dcwdn*dndijx)+(dcwddn*ddndij*del23x/r23));
+      flt_t Ftmpy = dvpdcw*((dcwdn*dndijy)+(dcwddn*ddndij*del23y/r23));
+      flt_t Ftmpz = dvpdcw*((dcwdn*dndijz)+(dcwddn*ddndij*del23z/r23));
+      flt_t fix = Ftmpx;
+      flt_t fiy = Ftmpy;
+      flt_t fiz = Ftmpz;
+      flt_t fjx = -Ftmpx;
+      flt_t fjy = -Ftmpy;
+      flt_t fjz = -Ftmpz;
+
+      Ftmpx = dvpdcw*((dcwdn*dndikx)+(dcwddn*ddndik*del21x/r21));
+      Ftmpy = dvpdcw*((dcwdn*dndiky)+(dcwddn*ddndik*del21y/r21));
+      Ftmpz = dvpdcw*((dcwdn*dndikz)+(dcwddn*ddndik*del21z/r21));
+      fix += Ftmpx;
+      fiy += Ftmpy;
+      fiz += Ftmpz;
+      flt_t fkx = -Ftmpx;
+      flt_t fky = -Ftmpy;
+      flt_t fkz = -Ftmpz;
+
+      Ftmpx = (dvpdcw*dcwddn*ddndjk*deljkx)/rjk;
+      Ftmpy = (dvpdcw*dcwddn*ddndjk*deljky)/rjk;
+      Ftmpz = (dvpdcw*dcwddn*ddndjk*deljkz)/rjk;
+      fjx += Ftmpx;
+      fjy += Ftmpy;
+      fjz += Ftmpz;
+      fkx -= Ftmpx;
+      fky -= Ftmpy;
+      fkz -= Ftmpz;
+
+      Ftmpx = dvpdcw*((dcwdn*dndjlx)+(dcwddn*ddndjl*del34x/r34));
+      Ftmpy = dvpdcw*((dcwdn*dndjly)+(dcwddn*ddndjl*del34y/r34));
+      Ftmpz = dvpdcw*((dcwdn*dndjlz)+(dcwddn*ddndjl*del34z/r34));
+      fjx += Ftmpx;
+      fjy += Ftmpy;
+      fjz += Ftmpz;
+      flt_t flx = -Ftmpx;
+      flt_t fly = -Ftmpy;
+      flt_t flz = -Ftmpz;
+
+      Ftmpx = (dvpdcw*dcwddn*ddndil*delilx)/ril;
+      Ftmpy = (dvpdcw*dcwddn*ddndil*delily)/ril;
+      Ftmpz = (dvpdcw*dcwddn*ddndil*delilz)/ril;
+      fix += Ftmpx;
+      fiy += Ftmpy;
+      fiz += Ftmpz;
+      flx -= Ftmpx;
+      fly -= Ftmpy;
+      flz -= Ftmpz;
+
+      // coordination forces
+
+      flt_t fpair = Vtors*dw21*w23*w34*(1-tspjik)*(1-tspijl) / r21;
+      fix -= del21x*fpair;
+      fiy -= del21y*fpair;
+      fiz -= del21z*fpair;
+      fkx += del21x*fpair;
+      fky += del21y*fpair;
+      fkz += del21z*fpair;
+
+      fpair = Vtors*w21*dw23*w34*(1-tspjik)*(1-tspijl) / r23;
+      fix -= del23x*fpair;
+      fiy -= del23y*fpair;
+      fiz -= del23z*fpair;
+      fjx += del23x*fpair;
+      fjy += del23y*fpair;
+      fjz += del23z*fpair;
+
+      fpair = Vtors*w21*w23*dw34*(1-tspjik)*(1-tspijl) / r34;
+      fjx -= del34x*fpair;
+      fjy -= del34y*fpair;
+      fjz -= del34z*fpair;
+      flx += del34x*fpair;
+      fly += del34y*fpair;
+      flz += del34z*fpair;
+
+      // additional cut off function forces
+
+      flt_t fcpc = -Vtors*w21*w23*w34*dtsjik*(1-tspijl);
+      fpair = fcpc*dcidij/rij;
+      fix += fpair*del23x;
+      fiy += fpair*del23y;
+      fiz += fpair*del23z;
+      fjx -= fpair*del23x;
+      fjy -= fpair*del23y;
+      fjz -= fpair*del23z;
+
+      fpair = fcpc*dcidik/rik;
+      fix += fpair*del21x;
+      fiy += fpair*del21y;
+      fiz += fpair*del21z;
+      fkx -= fpair*del21x;
+      fky -= fpair*del21y;
+      fkz -= fpair*del21z;
+
+      fpair = fcpc*dcidjk/rjk;
+      fjx += fpair*deljkx;
+      fjy += fpair*deljky;
+      fjz += fpair*deljkz;
+      fkx -= fpair*deljkx;
+      fky -= fpair*deljky;
+      fkz -= fpair*deljkz;
+
+      fcpc = -Vtors*w21*w23*w34*(1-tspjik)*dtsijl;
+      fpair = fcpc*dcjdji/rij;
+      fix += fpair*del23x;
+      fiy += fpair*del23y;
+      fiz += fpair*del23z;
+      fjx -= fpair*del23x;
+      fjy -= fpair*del23y;
+      fjz -= fpair*del23z;
+
+      fpair = fcpc*dcjdjl/rjl;
+      fjx += fpair*del34x;
+      fjy += fpair*del34y;
+      fjz += fpair*del34z;
+      flx -= fpair*del34x;
+      fly -= fpair*del34y;
+      flz -= fpair*del34z;
+
+      fpair = fcpc*dcjdil/ril;
+      fix += fpair*delilx;
+      fiy += fpair*delily;
+      fiz += fpair*delilz;
+      flx -= fpair*delilx;
+      fly -= fpair*delily;
+      flz -= fpair*delilz;
+
+      // sum per-atom forces into atom force array
+
+      f[i].x += fix; f[i].y += fiy; f[i].z += fiz;
+      f[j].x += fjx; f[j].y += fjy; f[j].z += fjz;
+      f[k].x += fkx; f[k].y += fky; f[k].z += fkz;
+      f[l].x += flx; f[l].y += fly; f[l].z += flz;
+    }
+  }
+}
+
+template
+void ref_torsion(KernelArgsAIREBOT * ka) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  tagint * tag = ka->tag;
+  for (int ii = ka->frebo_from_atom; ii < ka->frebo_to_atom; ii++) {
+    int i = ii;
+    tagint itag = tag[i];
+    int itype = map[x[i].w];
+    if (itype != 0) continue;
+    flt_t xtmp = x[i].x;
+    flt_t ytmp = x[i].y;
+    flt_t ztmp = x[i].z;
+    int * REBO_neighs_i = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]];
+    int jnum = ka->neigh_rebo.num[i];
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = REBO_neighs_i[jj];
+      tagint jtag = tag[j];
+
+      if (itag > jtag) {
+        if (((itag+jtag) & 1) == 0) continue;
+      } else if (itag < jtag) {
+        if (((itag+jtag) & 1) == 1) continue;
+      } else {
+        if (x[j].z < ztmp) continue;
+        if (x[j].z == ztmp && x[j].y < ytmp) continue;
+        if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+      }
+
+      int jtype = map[x[j].w];
+      if (jtype != 0) continue;
+      ref_torsion_single_interaction(ka, i, j);
+    }
+  }
+}
+
+/*
+ * Calculate single REBO interaction.
+ * Corresponds to FREBO method. Note that the bondorder() function is
+ * inlined.
+ */
+template
+void ref_frebo_single_interaction(KernelArgsAIREBOT * ka, int i, 
+    int j) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+  int jj;
+  int itype = map[x[i].w];
+  flt_t x_i = x[i].x;
+  flt_t y_i = x[i].y;
+  flt_t z_i = x[i].z;
+  int jtype = map[x[j].w];
+  flt_t delx = x[i].x - x[j].x;
+  flt_t dely = x[i].y - x[j].y;
+  flt_t delz = x[i].z - x[j].z;
+  flt_t rsq = delx * delx + dely * dely + delz * delz;
+  flt_t rij = overloaded::sqrt(rsq);
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t dwij;
+  flt_t wij = Sp(rij, rcminij, rcmaxij, &dwij);
+  if (wij <= TOL) return;
+
+  flt_t Qij = ka->params.Q[itype][jtype];
+  flt_t Aij = ka->params.A[itype][jtype];
+  flt_t alphaij = ka->params.alpha[itype][jtype];
+
+  flt_t exp_alphar = exp(-alphaij * rij);
+  flt_t VR_by_wij = (1.0 + (Qij / rij)) * Aij * exp_alphar;
+  flt_t VR = wij * VR_by_wij;
+  flt_t pre = wij * Aij * exp_alphar;
+  flt_t dVRdi = pre * ((-alphaij) - (Qij / rsq) - (Qij * alphaij / rij));
+  dVRdi += VR_by_wij * dwij;
+
+  flt_t VA_by_wij = 0, dVA = 0;
+  for (int k = 0; k < 3; k++) {
+    flt_t BIJc = ka->params.BIJc[itype][jtype][k];
+    flt_t Betaij = ka->params.Beta[itype][jtype][k];
+    flt_t term = -BIJc * overloaded::exp(-Betaij * rij);
+    VA_by_wij += term;
+    dVA += -Betaij * wij * term;
+  }
+  dVA += VA_by_wij * dwij;
+  flt_t VA = VA_by_wij * wij;
+
+  acc_t fij[3] = {0};
+  flt_t Nij = ka->nH[i] + ka->nC[i] - wij;
+  flt_t Nji = ka->nH[j] + ka->nC[j] - wij;
+  flt_t NconjtmpI;
+  flt_t pij = frebo_pij(ka, i, j, delx, dely, delz, rij, wij, VA, &NconjtmpI, 
+    fij);
+  flt_t NconjtmpJ;
+  acc_t fji[3] = {0};
+  flt_t pji = frebo_pij(ka, j, i, -delx, -dely, -delz, rij, wij, VA, 
+    &NconjtmpJ, fji);
+  fij[0] -= fji[0]; fij[1] -= fji[1]; fij[2] -= fji[2];
+  flt_t Nijconj = 1.0 + (NconjtmpI * NconjtmpI) + (NconjtmpJ * NconjtmpJ);
+  flt_t dN3[3];
+  flt_t pi_rc = frebo_pi_rc(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+  frebo_N_spline_force(ka, i, j, VA, dN3[0], dN3[2], NconjtmpI);
+  frebo_N_spline_force(ka, j, i, VA, dN3[1], dN3[2], NconjtmpJ);
+  flt_t Tij = frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+  flt_t sum_omega = 0.0;
+  if (fabs(Tij) > TOL) {
+    sum_omega = frebo_sum_omega(ka, i, j, delx, dely, delz, rij, VA * Tij, fij);
+    frebo_N_spline_force(ka, i, j, VA * sum_omega, dN3[0], dN3[2], NconjtmpI);
+    frebo_N_spline_force(ka, j, i, VA * sum_omega, dN3[1], dN3[2], NconjtmpJ);
+  }
+  flt_t pi_dh = Tij * sum_omega;
+  flt_t bij = static_cast(0.5) * (pij + pji) + pi_rc + pi_dh;
+  flt_t dVAdi = bij * dVA;
+  flt_t fpair = -(dVRdi + dVAdi) / rij;
+
+  result_f[i].x += fpair * delx + fij[0];
+  result_f[i].y += fpair * dely + fij[1];
+  result_f[i].z += fpair * delz + fij[2];
+  result_f[j].x -= fpair * delx + fij[0];
+  result_f[j].y -= fpair * dely + fij[1];
+  result_f[j].z -= fpair * delz + fij[2];
+
+  flt_t evdwl = VR + bij * VA;
+  ka->result_eng += evdwl;
+  result_f[i].w += 0.5 * evdwl;
+  result_f[j].w += 0.5 * evdwl;
+}
+
+
+template
+inline void ref_frebo_single_atom(KernelArgsAIREBOT * ka, int i) {
+  AtomAIREBOT * x = ka->x;
+  tagint * tag = ka->tag;
+  int jj;
+  tagint itag = tag[i];
+  flt_t x_i = x[i].x;
+  flt_t y_i = x[i].y;
+  flt_t z_i = x[i].z;
+  int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int jnum = ka->neigh_rebo.num[i];
+  for (jj = 0; jj < jnum; jj++) {
+    int j = neighs[jj];
+    tagint jtag = tag[j];
+    if (itag > jtag) {
+      if (((itag + jtag) & 1) == 0)
+        continue;
+    } else if (itag < jtag) {
+      if (((itag + jtag) & 1) == 1)
+        continue;
+    } else {
+      if (x[j].z < z_i)
+        continue;
+      if (x[j].z == z_i && x[j].y < y_i)
+        continue;
+      if (x[j].z == z_i && x[j].y == y_i && x[j].x < x_i)
+        continue;
+    }
+    ref_frebo_single_interaction(ka, i, j);
+  }
+}
+
+
+template
+void ref_frebo(KernelArgsAIREBOT * ka, int torflag) {
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    ref_frebo_single_atom(ka, i);
+  }
+  if (torflag) ref_torsion(ka);
+}
+
+template
+void ref_lennard_jones_single_interaction(KernelArgsAIREBOT * ka, 
+    int i, int j, int morseflag) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+
+  flt_t delx = x[i].x - x[j].x;
+  flt_t dely = x[i].y - x[j].y;
+  flt_t delz = x[i].z - x[j].z;
+  flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+  if (rsq >= ka->params.cutljsq[itype][jtype]) { return; }
+  flt_t rij = overloaded::sqrt(rsq);
+
+  LennardJonesPathAIREBOT testpath;
+  flt_t cij = 1.0;
+  if (rij < ka->params.cut3rebo) {
+    #pragma noinline
+    cij = ref_lennard_jones_test_path(ka, i, j, rij, 
+      ka->params.rcmax[itype][jtype], &testpath);
+  }
+  if (cij == 0) {
+    return;
+  }
+
+  flt_t sigcut = ka->params.sigcut;
+  flt_t sigmin = ka->params.sigmin;
+  flt_t sigma = ka->params.sigma[itype][jtype];
+  flt_t rljmax = sigcut * sigma;
+  flt_t rljmin = sigmin * sigma;
+
+  flt_t dslw, slw = Sp2(rij, rljmin, rljmax, &dslw);
+
+  flt_t vdw, dvdw;
+  if (morseflag) {
+    const flt_t exr = exp(-rij * ka->params.lj4[itype][jtype]);
+    vdw = ka->params.lj1[itype][jtype] * exr * 
+      (ka->params.lj2[itype][jtype]*exr - 2);
+    dvdw = ka->params.lj3[itype][jtype] * exr * 
+      (1 - ka->params.lj2[itype][jtype]*exr);
+  } else {
+    flt_t r2inv = 1 / rsq;
+    flt_t r6inv = r2inv * r2inv * r2inv;
+
+    vdw = r6inv * (ka->params.lj3[itype][jtype]*r6inv - 
+		   ka->params.lj4[itype][jtype]);
+    dvdw = -r6inv * (ka->params.lj1[itype][jtype]*r6inv - 
+		     ka->params.lj2[itype][jtype]) / rij;
+  }
+
+  flt_t VLJ = vdw * slw;
+  flt_t dVLJ = dvdw * slw + vdw * dslw;
+
+  flt_t dStr, Str = Sp2(rij, ka->params.rcLJmin[itype][jtype], 
+    ka->params.rcLJmax[itype][jtype], &dStr);
+  flt_t VA = Str * cij * VLJ;
+  flt_t Stb = 0;
+  acc_t fij[3] = {0};
+  if (Str > 0) {
+    #pragma noinline
+    Stb = ref_lennard_jones_bondorder(ka, i, j, VA, fij);
+  }
+  flt_t fpair = -(dStr * (Stb * cij * VLJ - cij * VLJ) +
+                   dVLJ * (Str * Stb * cij + cij - Str * cij)) / rij;
+  flt_t evdwl = VA * Stb + (1 - Str) * cij * VLJ;
+  result_f[i].x += fpair * delx + fij[0];
+  result_f[i].y += fpair * dely + fij[1];
+  result_f[i].z += fpair * delz + fij[2];
+  result_f[j].x -= fpair * delx + fij[0];
+  result_f[j].y -= fpair * dely + fij[1];
+  result_f[j].z -= fpair * delz + fij[2];
+  ka->result_eng += evdwl;
+
+  if (cij < 1) {
+    #pragma noinline
+    ref_lennard_jones_force_path(ka, Str * Stb * VLJ + (1 - Str) * VLJ, 
+      &testpath);
+  }
+}
+
+template
+void ref_lennard_jones_single_atom(KernelArgsAIREBOT * ka, int i,
+				   int morseflag) {
+  AtomAIREBOT * x = ka->x;
+  int jj;
+  int * neighs = ka->neigh_lmp.entries + ka->neigh_lmp.offset[i];
+  int jnum = ka->neigh_lmp.num_half[i];
+  for (jj = 0; jj < jnum; jj++) {
+    int j = neighs[jj];
+    ref_lennard_jones_single_interaction(ka, i, j, morseflag);
+  }
+}
+
+template
+void ref_lennard_jones(KernelArgsAIREBOT * ka, int morseflag) {
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    #pragma noinline
+    ref_lennard_jones_single_atom(ka, i, morseflag);
+  }
+}
+
+/* ----------------------------------------------------------------------
+    Vectorized AIREBO implementation, standalone, using caching to reduce
+    memory access.
+   ---------------------------------------------------------------------- */
+
+template
+struct aut_wrap {
+
+typedef typename intr_types::fvec fvec;
+typedef typename intr_types::avec avec;
+typedef typename intr_types::ivec ivec;
+typedef typename intr_types::bvec bvec;
+
+VEC_INLINE inline
+static void aut_loadatoms_vec(
+    AtomAIREBOT * atoms, ivec j_vec,
+    fvec *x, fvec * y, fvec * z, bvec * type_mask, int * map, ivec map_i, 
+    ivec c_1
+) {
+  const ivec c_4 = ivec::set1(4);
+  ivec j_vec_4 = ivec::mullo(c_4, j_vec);
+  fvec w;
+  fvec::gather_4_adjacent(j_vec_4, &atoms[0].x, sizeof(flt_t), x, y, z, &w);
+  ivec jtype = fvec::unpackloepi32(w);
+  jtype = ivec::srlv(map_i, jtype); //_mm512_castpd_si512(w));
+  jtype = ivec::the_and(c_1, jtype);
+  bvec jtype_mask = ivec::cmpneq(jtype, ivec::setzero());
+  *type_mask = jtype_mask;
+}
+
+VEC_INLINE inline
+static void aut_loadatoms_vec_notype(
+    AtomAIREBOT * atoms, ivec j_vec,
+    fvec *x, fvec * y, fvec * z
+) {
+  const ivec c_4 = ivec::set1(4);
+  ivec j_vec_4 = ivec::mullo(c_4, j_vec);
+  fvec::gather_3_adjacent(j_vec_4, &atoms[0].x, sizeof(flt_t), x, y, z);
+}
+
+static fvec aut_Sp2_deriv(fvec r, fvec lo, fvec hi, fvec * d) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_2 = fvec::set1(2);
+  fvec c_3 = fvec::set1(3);
+  fvec c_6 = fvec::set1(6);
+  bvec m_lo = fvec::cmple(r, lo);
+  bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge
+  bvec m_tr = bvec::kandn(m_lo, ~ m_hi);
+  fvec ret = c_1;
+  ret = fvec::mask_blend(m_hi, ret, fvec::setzero());
+  fvec der = fvec::setzero();
+  if (bvec::test_any_set(m_tr)) {
+    fvec diff = hi -  lo;
+    fvec rcp = fvec::recip(diff);
+    fvec t = (r -  lo) *  rcp;
+    fvec v = c_1 -  t *  t * ( c_3 -  c_2 *  t);
+    ret = fvec::mask_blend(m_tr, ret, v);
+    fvec dv = c_6 *  rcp * ( t *  t -  t);
+    der = fvec::mask_blend(m_tr, der, dv);
+  }
+  *d = der;
+  return ret;
+}
+
+static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_m0_5 = fvec::set1(-0.5);
+  fvec c_PI = fvec::set1(M_PI);
+  bvec m_lo = fvec::cmple(r, lo);
+  bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge
+  bvec m_tr = bvec::kandn(m_lo, ~ m_hi);
+  fvec ret = c_1;
+  ret = fvec::mask_blend(m_hi, ret, fvec::setzero());
+  fvec der = fvec::setzero();
+  if (bvec::test_any_set(m_tr)) {
+    fvec diff = hi -  lo;
+    fvec rcp = fvec::mask_recip(c_1, m_tr, diff);
+    fvec t = (r -  lo) /  diff;
+    fvec sinval, cosval;
+    sinval = fvec::mask_sincos(&cosval, fvec::setzero(), c_1, m_tr, c_PI *  t);
+    fvec v = c_0_5 * ( c_1 +  cosval);
+    ret = fvec::mask_blend(m_tr, ret, v);
+    fvec dv = c_PI *  c_m0_5 *  rcp *  sinval;
+    der = fvec::mask_blend(m_tr, der, dv);
+  }
+  *d = der;
+  return ret;
+}
+
+static fvec aut_mask_Sp(bvec mask, fvec r, fvec lo, fvec hi) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_PI = fvec::set1(M_PI);
+  bvec m_lo = fvec::mask_cmple(mask, r, lo);
+  bvec m_hi = fvec::mask_cmpnlt(mask, r, hi); // nlt == ge
+  bvec m_tr = bvec::kandn(m_lo, bvec::kandn(m_hi, mask));
+  fvec ret = c_1;
+  ret = fvec::mask_blend(m_hi, ret, fvec::setzero());
+  if (bvec::test_any_set(m_tr)) {
+    fvec rcp = fvec::mask_recip(c_1, m_tr, hi -  lo);
+    fvec t = (r -  lo) *  rcp;
+    fvec v = c_0_5 * ( c_1 +  fvec::mask_cos(c_1, m_tr, c_PI *  t));
+    ret = fvec::mask_blend(m_tr, ret, v);
+  }
+  return ret;
+}
+
+static void aut_rebo_neigh(KernelArgsAIREBOT * ka) {
+  int offset = ka->neigh_from_atom * ka->num_neighs_per_atom;
+  ivec c_CARBON = ivec::setzero();
+  int map_i = 0;
+  int i;
+  for (i = 1; i < ka->num_types; i++) {
+    if (ka->map[i])
+      map_i |= (1 << i);
+  }
+  ivec c_i1 = ivec::set1(1);
+  ivec c_im = ivec::set1(map_i);
+  AtomAIREBOT * _noalias x = ka->x;
+
+  for (i = ka->neigh_from_atom; i < ka->neigh_to_atom; i++) {
+
+    fvec x_i = fvec::set1(x[i].x);
+    fvec y_i = fvec::set1(x[i].y);
+    fvec z_i = fvec::set1(x[i].z);
+    int itype = ka->map[ka->x[i].w];
+
+    fvec rcmaxsq0 = fvec::set1(ka->params.rcmaxsq[itype][0]);
+    fvec rcmaxsq1 = fvec::set1(ka->params.rcmaxsq[itype][1]);
+    fvec rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+    fvec rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+    fvec rcmin0 = fvec::set1(ka->params.rcmin[itype][0]);
+    fvec rcmin1 = fvec::set1(ka->params.rcmin[itype][1]);
+    fvec rcmaxskinsq0 = fvec::set1(
+        (ka->params.rcmax[itype][0] + ka->skin) * (ka->params.rcmax[itype][0] +
+						   ka->skin));
+    fvec rcmaxskinsq1 = fvec::set1(
+        (ka->params.rcmax[itype][1] + ka->skin) * (ka->params.rcmax[itype][1] +
+						   ka->skin));
+    fvec nC = fvec::setzero();
+    fvec nH = fvec::setzero();
+
+    ka->neigh_rebo.offset[i] = offset;
+
+    int jnum = ka->rebuild_flag ? ka->neigh_lmp.num[i] : 
+      ka->neigh_rebo.num_half[i];
+    int * neighs = ka->rebuild_flag ? 
+      &ka->neigh_lmp.entries[ka->neigh_lmp.offset[i]] : 
+      &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]+jnum];
+    int * skin_target = &ka->neigh_rebo.entries[offset+ka->num_neighs_per_atom];
+    int n = 0;
+    int n_skin = 0;
+
+    int lowest_idx;
+    #pragma unroll(4)
+    for (lowest_idx = 0; lowest_idx < jnum; lowest_idx += fvec::VL) {
+      bvec j_mask = bvec::full();
+      if (lowest_idx + fvec::VL > jnum) j_mask = bvec::only(jnum - lowest_idx);
+
+      int * _noalias neighs_l = neighs + lowest_idx;
+      fvec x_j, y_j, z_j;
+      bvec jtype_mask;
+      ivec ji = ivec::maskz_loadu(j_mask, neighs_l);
+      aut_loadatoms_vec(x, ji,
+          &x_j, &y_j, &z_j, &jtype_mask, ka->map, c_im, c_i1);
+      fvec delx = x_i -  x_j;
+      fvec dely = y_i -  y_j;
+      fvec delz = z_i -  z_j;
+      fvec rsq = delx *  delx +  dely *  dely +  delz *  delz;
+      if (ka->rebuild_flag) {
+        fvec rcmaxskinsq = fvec::mask_blend(jtype_mask, rcmaxskinsq0, 
+					    rcmaxskinsq1);
+        bvec c_mask = fvec::mask_cmplt(j_mask, rsq, rcmaxskinsq);
+        ivec::mask_compressstore(c_mask, &skin_target[n_skin], ji);
+        n_skin += bvec::popcnt(c_mask);
+      }
+      fvec rcmaxsq = fvec::mask_blend(jtype_mask, rcmaxsq0, rcmaxsq1);
+      bvec c_mask = fvec::mask_cmplt(j_mask, rsq, rcmaxsq);
+      if (bvec::test_all_unset(c_mask)) continue;
+      ivec::mask_compressstore(c_mask, &ka->neigh_rebo.entries[offset + n], ji);
+      n += bvec::popcnt(c_mask);
+      fvec rcmax = fvec::mask_blend(jtype_mask, rcmax0, rcmax1);
+      fvec rcmin = fvec::mask_blend(jtype_mask, rcmin0, rcmin1);
+      fvec sp = aut_mask_Sp(c_mask, fvec::sqrt(rsq), rcmin, rcmax);
+      nC = fvec::mask_add(nC, bvec::kandn(jtype_mask, c_mask), nC, sp);
+      nH = fvec::mask_add(nH, bvec::kand (jtype_mask, c_mask), nH, sp);
+    }
+    ka->neigh_rebo.num[i] = n;
+    if (ka->rebuild_flag) {
+      for (int i = 0; i < n_skin; i++) {
+        ka->neigh_rebo.entries[offset+n_skin+i] = skin_target[i];
+      }
+    }
+    if (ka->rebuild_flag) {
+      assert(n <= n_skin);
+      offset += 2 * n_skin;
+      ka->neigh_rebo.num_half[i] = n_skin;
+    } else {
+      assert(n <= jnum);
+      offset += 2 * jnum;
+    }
+    ka->nC[i] = fvec::reduce_add(nC);
+    ka->nH[i] = fvec::reduce_add(nH);
+  }
+}
+
+
+static fvec aut_eval_poly_lin_pd_2(int n, flt_t * vals, ivec idx, fvec x, 
+				   fvec * deriv) {
+  fvec c_1 = fvec::set1(1);
+  fvec x_i = c_1;
+  fvec x_im1 = fvec::setzero();
+  fvec result = fvec::setzero();
+  fvec i_v = fvec::setzero();
+  *deriv = fvec::setzero();
+  int i;
+  for (i = 0; i < n; i++) {
+    fvec coeff = fvec::gather(idx, vals + i, sizeof(flt_t));
+    result = result +  coeff *  x_i;
+    *deriv = *deriv +  coeff *  x_im1 *  i_v;
+    x_im1 = x_i;
+    x_i = x_i *  x;
+    i_v = i_v +  c_1;
+  }
+  return result;
+}
+
+static fvec aut_mask_gSpline_pd_2(KernelArgsAIREBOT * ka, 
+				  bvec active_mask, int itype, fvec cosjik, 
+				  fvec Nij, fvec *dgdc, fvec *dgdN) {
+  int i;
+  flt_t * gDom = NULL;
+  int nDom = 0;
+  ivec offs = ivec::setzero();
+  fvec NCmin = fvec::set1(ka->params.NCmin);
+  bvec Ngt = fvec::cmpnle(Nij, NCmin); //gt
+  if (itype == 0) {
+    nDom = 4;
+    gDom = &ka->params.gCdom[0];
+    offs = ivec::mask_blend(Ngt, offs, ivec::set1(4*6));
+  } else {
+    nDom = 3;
+    gDom = &ka->params.gHdom[0];
+    offs = ivec::set1(8 * 6);
+  }
+  cosjik = fvec::max(fvec::set1(gDom[0]), fvec::min(fvec::set1(gDom[nDom]), 
+						    cosjik));
+  ivec index6 = ivec::setzero();
+  for (i = 0; i < nDom; i++) {
+    bvec cosge = fvec::cmpnlt(cosjik, fvec::set1(gDom[i])); //ge
+    bvec cosle = fvec::cmple(cosjik, fvec::set1(gDom[i+1]));
+    index6 = ivec::mask_blend(cosge & cosle, index6, ivec::set1(6*i));
+  }
+  fvec g = aut_eval_poly_lin_pd_2(6, &ka->params.gVal[0], offs +  index6, 
+				  cosjik, dgdc);
+  *dgdN = fvec::setzero();
+  if (itype == 0) {
+    fvec NCmax = fvec::set1(ka->params.NCmax);
+    bvec Nlt = fvec::cmplt(Nij, NCmax); //gt
+    bvec Nmask = Ngt & Nlt;
+    if (bvec::test_any_set(Nmask)) {
+      fvec dg1;
+      fvec g1 = aut_eval_poly_lin_pd_2(6, &ka->params.gVal[0], index6, cosjik, 
+				       &dg1);
+      fvec dS;
+      fvec cut = aut_Sp_deriv(Nij, NCmin, NCmax, &dS);
+      *dgdN = fvec::mask_mul(*dgdN, Nmask, dS, g1 -  g);
+      g = fvec::mask_add(g, Nmask, g, cut * ( g1 -  g));
+      *dgdc = fvec::mask_add(*dgdc, Nmask, *dgdc, cut * ( dg1 -  *dgdc));
+    }
+  }
+  return g;
+}
+
+static fvec aut_PijSpline(KernelArgsAIREBOT * ka, int itype, 
+			  int jtype, fvec NijC, fvec NijH, fvec *dN2) {
+  flt_t ret[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN20[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN21[fvec::VL] __attribute__((aligned(64)));
+  flt_t NijC_[fvec::VL] __attribute__((aligned(64)));
+  flt_t NijH_[fvec::VL] __attribute__((aligned(64)));
+  flt_t tmp_dN2[2];
+  fvec::store(NijC_, NijC);
+  fvec::store(NijH_, NijH);
+  int i;
+  for (i = 0; i < fvec::VL; i++) {
+    ret[i] = PijSpline(ka, itype, jtype, NijC_[i], NijH_[i], tmp_dN2);
+    dN20[i] = tmp_dN2[0];
+    dN21[i] = tmp_dN2[1];
+  }
+  dN2[0] = fvec::load(dN20);
+  dN2[1] = fvec::load(dN21);
+  return fvec::load(ret);
+}
+
+/*
+ * aut_frebo_data stores all the short-ranged coordinations
+ * and intermediate values that get reused frequently during
+ * bondorder calculations.
+ * BUF_CAP should rarely exceed 4, so 8 is a very conservative
+ * value.
+ */
+static const int BUF_CAP = 8;
+struct aut_frebo_data {
+  fvec rikx_buf[BUF_CAP];
+  fvec riky_buf[BUF_CAP];
+  fvec rikz_buf[BUF_CAP];
+  fvec rikmag_buf[BUF_CAP];
+  fvec cosjik_buf[BUF_CAP];
+  ivec k_buf[BUF_CAP];
+  fvec g_buf[BUF_CAP];
+  fvec dgdc_buf[BUF_CAP];
+  fvec ex_lam_buf[BUF_CAP];
+  fvec wik_buf[BUF_CAP];
+  fvec dwik_buf[BUF_CAP];
+  fvec cutN_buf[BUF_CAP];
+  fvec dcutN_buf[BUF_CAP];
+  bvec ktype_buf[BUF_CAP];
+  bvec mask_buf[BUF_CAP];
+  fvec force_k_x_buf[BUF_CAP];
+  fvec force_k_y_buf[BUF_CAP];
+  fvec force_k_z_buf[BUF_CAP];
+  int buf_len;
+  fvec x_i;
+  fvec y_i;
+  fvec z_i;
+  fvec x_j;
+  fvec y_j;
+  fvec z_j;
+  fvec nCi;
+  fvec nHi;
+  fvec force_i_x;
+  fvec force_i_y;
+  fvec force_i_z;
+  fvec force_j_x;
+  fvec force_j_y;
+  fvec force_j_z;
+};
+
+/*
+ * Initialize values in aut_frebo_data and perform the calculations
+ * for p_ij.
+ */
+static fvec aut_frebo_pij_pd_2(
+    KernelArgsAIREBOT * _noalias ka,
+    struct aut_frebo_data * _noalias data,
+    int itype, int jtype,
+    ivec vi, ivec vj,
+    fvec rijx, fvec rijy, fvec rijz, fvec rijmag,
+    fvec wij, fvec VA, fvec * sum_N, fvec fij[3]
+) {
+  AtomAIREBOT * _noalias x = ka->x;
+  int * _noalias map = ka->map;
+  flt_t * _noalias nC = ka->nC;
+  flt_t * _noalias nH = ka->nH;
+  fvec x_i, y_i, z_i;
+  fvec x_j, y_j, z_j;
+  x_i = data->x_i;
+  y_i = data->y_i;
+  z_i = data->z_i;
+  x_j = data->x_j;
+  y_j = data->y_j;
+  z_j = data->z_j;
+  fvec invrijm = fvec::recip(rijmag);
+  fvec invrijm2 = invrijm *  invrijm;
+  fvec rcminij = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec rcmaxij = fvec::set1(ka->params.rcmax[itype][jtype]);
+  fvec Nmin = fvec::set1(ka->params.Nmin);
+  fvec Nmax = fvec::set1(ka->params.Nmax);
+  int map_i_scalar = 0;
+  {
+    int i;
+    for (i = 1; i < ka->num_types; i++) {
+      if (ka->map[i])
+        map_i_scalar |= (1 << i);
+    }
+  }
+  ivec map_i = ivec::set1(map_i_scalar);
+  fvec nCi = data->nCi;
+  fvec nHi = data->nHi;
+  fvec Nij = nHi +  nCi -  wij;
+  fvec factor_jtype, factor_not_jtype;
+  if (jtype) {
+    factor_jtype = fvec::set1(1);
+    factor_not_jtype = fvec::set1(0);
+  } else {
+    factor_jtype = fvec::set1(0);
+    factor_not_jtype = fvec::set1(1);
+  }
+  fvec NijC = nCi -  wij *  factor_not_jtype;
+  fvec NijH = nHi -  wij *  factor_jtype;
+  fvec sum_pij = fvec::setzero();
+  fvec sum_dpij_dN = fvec::setzero();
+  fvec dN2[2];
+  ivec offseti = ivec::mask_gather(ivec::setzero(), bvec::full(), vi, 
+				   ka->neigh_rebo.offset, sizeof(int));
+  int buf_len = 0;
+  ivec knum = ivec::mask_gather(ivec::setzero(), bvec::full(), vi, 
+				ka->neigh_rebo.num, sizeof(int));
+  ivec kk = ivec::setzero();
+  bvec active_mask = ivec::cmplt(kk, knum);
+  ivec c_i1 = ivec::set1(1);
+  fvec rho_j = fvec::set1(ka->params.rho[jtype][1]);
+  fvec rho_k0 = fvec::set1(ka->params.rho[0][1]);
+  fvec rho_k1 = fvec::set1(ka->params.rho[1][1]);
+  fvec c_4 = fvec::set1(4);
+  fvec c_2_0 = fvec::set1(2.0);
+  fvec c_m2_0 = fvec::set1(-2.0);
+  fvec c_4_0 = fvec::set1(4.0);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_m0_5 = fvec::set1(-0.5);
+  fvec c_1 = fvec::set1(1);
+  fvec c_m1 = fvec::set1(-1);
+  fvec factor_itype = itype ? c_1 : fvec::setzero();
+  fvec rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+  fvec rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+  fvec rcmin0 = fvec::set1(ka->params.rcmin[itype][0]);
+  fvec rcmin1 = fvec::set1(ka->params.rcmin[itype][1]);
+  fvec result_f_i_x = fvec::setzero();
+  fvec result_f_i_y = fvec::setzero();
+  fvec result_f_i_z = fvec::setzero();
+  fvec result_f_j_x = fvec::setzero();
+  fvec result_f_j_y = fvec::setzero();
+  fvec result_f_j_z = fvec::setzero();
+  *sum_N = fvec::setzero();
+  {
+    while (bvec::test_any_set(active_mask)) {
+      ivec k = ivec::mask_gather(ivec::setzero(), active_mask, kk +  offseti, 
+				 ka->neigh_rebo.entries, sizeof(int));
+      bvec excluded_mask = ivec::cmpeq(k, vj) & active_mask;
+      if (bvec::test_any_set(excluded_mask)) {
+        kk = ivec::mask_add(kk, excluded_mask, kk, c_i1);
+        active_mask = ivec::cmplt(kk, knum);
+        continue;
+      }
+      fvec x_k, y_k, z_k;
+      bvec ktype_mask;
+      aut_loadatoms_vec(x, k, &x_k, &y_k, &z_k, &ktype_mask, ka->map, map_i, 
+			c_i1);
+      fvec rikx = x_i -  x_k;
+      fvec riky = y_i -  y_k;
+      fvec rikz = z_i -  z_k;
+      fvec rikmag = fvec::sqrt(rikx *  rikx +  riky *  riky +  rikz *  rikz);
+      fvec rho_k = fvec::mask_blend(ktype_mask, rho_k0, rho_k1);
+      fvec lamdajik = c_4 *  factor_itype * ( rho_k -  rikmag - ( rho_j -  
+								  rijmag));
+      fvec ex_lam = fvec::exp(lamdajik);
+      fvec rcmax = fvec::mask_blend(ktype_mask, rcmax0, rcmax1);
+      fvec rcmin = fvec::mask_blend(ktype_mask, rcmin0, rcmin1);
+      fvec dwik;
+      fvec wik = aut_Sp_deriv(rikmag, rcmin, rcmax, &dwik);
+      fvec Nki = fvec::gather(k, nC, sizeof(flt_t)) +  
+	fvec::gather(k, nH, sizeof(flt_t)) -  wik;
+      fvec cosjik = (rijx *  rikx +  rijy *  riky +  rijz *  rikz) / 
+	( rijmag *  rikmag);
+      cosjik = fvec::min(c_1, fvec::max(c_m1, cosjik));
+      fvec dgdc, dgdN;
+      fvec g = aut_mask_gSpline_pd_2(ka, active_mask, itype, cosjik, Nij, 
+				     &dgdc, &dgdN);
+      sum_pij = fvec::mask_add(sum_pij, active_mask, sum_pij, wik * g * ex_lam);
+      sum_dpij_dN = fvec::mask_add(sum_dpij_dN, active_mask, sum_dpij_dN, 
+				   wik * ex_lam * dgdN);
+      fvec dcutN;
+      fvec cutN = aut_Sp_deriv(Nki, Nmin, Nmax, &dcutN);
+      *sum_N = fvec::mask_add(*sum_N, active_mask, *sum_N, 
+			      fvec::mask_blend(ktype_mask, c_1, 
+					       fvec::setzero()) * wik * cutN);
+      if (buf_len == BUF_CAP) goto exceed_buffer;
+      data->rikx_buf[buf_len] = rikx;
+      data->riky_buf[buf_len] = riky;
+      data->rikz_buf[buf_len] = rikz;
+      data->rikmag_buf[buf_len] = rikmag;
+      data->cosjik_buf[buf_len] = cosjik;
+      data->ktype_buf[buf_len] = ktype_mask;
+      data->k_buf[buf_len] = k;
+      data->g_buf[buf_len] = g;
+      data->dgdc_buf[buf_len] = dgdc;
+      data->ex_lam_buf[buf_len] = ex_lam;
+      data->wik_buf[buf_len] = wik;
+      data->dwik_buf[buf_len] = dwik;
+      data->mask_buf[buf_len] = active_mask;
+      data->cutN_buf[buf_len] = cutN;
+      data->dcutN_buf[buf_len] = dcutN;
+      buf_len += 1;
+      kk = ivec::mask_add(kk, active_mask, kk, c_i1);
+      active_mask = ivec::cmplt(kk, knum);
+    }
+    data->buf_len = buf_len;
+    fvec PijS = aut_PijSpline(ka, itype, jtype, NijC, NijH, &dN2[0]);
+    fvec pij = fvec::invsqrt(c_1 + sum_pij + PijS);
+    fvec tmp = c_m0_5 * pij * pij * pij;
+    int buf_idx;
+    for (buf_idx = 0; buf_idx < buf_len; buf_idx++) {
+      fvec rikx = data->rikx_buf[buf_idx];
+      fvec riky = data->riky_buf[buf_idx];
+      fvec rikz = data->rikz_buf[buf_idx];
+      fvec rikmag = data->rikmag_buf[buf_idx];
+      fvec cosjik = data->cosjik_buf[buf_idx];
+      bvec ktype_mask = data->ktype_buf[buf_idx];
+      ivec k = data->k_buf[buf_idx];
+      fvec g = data->g_buf[buf_idx];
+      fvec dgdc = data->dgdc_buf[buf_idx];
+      fvec ex_lam = data->ex_lam_buf[buf_idx];
+      fvec wik = data->wik_buf[buf_idx];
+      fvec dwik = data->dwik_buf[buf_idx];
+      bvec mask = data->mask_buf[buf_idx];
+      fvec invrikm = fvec::recip(rikmag);
+      fvec rjkx = rikx -  rijx;
+      fvec rjky = riky -  rijy;
+      fvec rjkz = rikz -  rijz;
+      fvec rjkmag = fvec::sqrt(
+           rjkx *  rjkx +  rjky *  rjky +  rjkz *  rjkz);
+      fvec rijrik = c_2_0 *  rijmag *  rikmag;
+      fvec rr = rijmag *  rijmag -  rikmag *  rikmag;
+      fvec dctdjk = c_m2_0 /  rijrik;
+      fvec dctdik = (rjkmag *  rjkmag -  rr) / ( rijrik *  rikmag *  rikmag);
+      fvec dctdij = (rjkmag *  rjkmag +  rr) / ( rijrik *  rijmag *  rijmag);
+      fvec fi[3], fj[3], fk[3];
+      fvec pref = c_0_5 *  VA *  tmp;
+      fvec tmp20 = pref *  wik *  dgdc *  ex_lam;
+      fj[0] = fj[1] = fj[2] = fvec::setzero();
+      fvec tmpdik = tmp20 *  dctdik;
+      fi[0] = fvec::setzero() -  tmpdik *  rikx;
+      fi[1] = fvec::setzero() -  tmpdik *  riky;
+      fi[2] = fvec::setzero() -  tmpdik *  rikz;
+      fk[0] = tmpdik *  rikx;
+      fk[1] = tmpdik *  riky;
+      fk[2] = tmpdik *  rikz;
+
+      fvec tmpdij = tmp20 *  dctdij;
+      fij[0] = fvec::mask_sub(fij[0], mask, fij[0], tmpdij *  rijx);
+      fij[1] = fvec::mask_sub(fij[1], mask, fij[1], tmpdij *  rijy);
+      fij[2] = fvec::mask_sub(fij[2], mask, fij[2], tmpdij *  rijz);
+
+      fvec tmpdjk = tmp20 *  dctdjk;
+      fi[0] = fi[0] -  tmpdjk *  rjkx;
+      fi[1] = fi[1] -  tmpdjk *  rjky;
+      fi[2] = fi[2] -  tmpdjk *  rjkz;
+      fk[0] = fk[0] +  tmpdjk *  rjkx;
+      fk[1] = fk[1] +  tmpdjk *  rjky;
+      fk[2] = fk[2] +  tmpdjk *  rjkz;
+      fij[0] = fvec::mask_add(fij[0], mask, fij[0], tmpdjk *  rjkx);
+      fij[1] = fvec::mask_add(fij[1], mask, fij[1], tmpdjk *  rjky);
+      fij[2] = fvec::mask_add(fij[2], mask, fij[2], tmpdjk *  rjkz);
+
+      if (itype) {
+        fvec tmp21 = pref *  wik *  g *  ex_lam *  c_4_0;
+        fvec tmp21ij = tmp21 *  invrijm;
+        fij[0] = fvec::mask_sub(fij[0], mask, fij[0], tmp21ij * rijx);
+        fij[1] = fvec::mask_sub(fij[1], mask, fij[1], tmp21ij * rijy);
+        fij[2] = fvec::mask_sub(fij[2], mask, fij[2], tmp21ij * rijz);
+        fvec tmp21ik = tmp21 * invrikm;
+        fi[0] = fi[0] +  tmp21ik *  rikx;
+        fi[1] = fi[1] +  tmp21ik *  riky;
+        fi[2] = fi[2] +  tmp21ik *  rikz;
+        fk[0] = fk[0] -  tmp21ik *  rikx;
+        fk[1] = fk[1] -  tmp21ik *  riky;
+        fk[2] = fk[2] -  tmp21ik *  rikz;
+      }
+
+      // coordination forces
+
+      // dwik forces
+      fvec tmp22 = pref *  dwik *  g *  ex_lam *  invrikm;
+      fi[0] = fi[0] -  tmp22 *  rikx;
+      fi[1] = fi[1] -  tmp22 *  riky;
+      fi[2] = fi[2] -  tmp22 *  rikz;
+      fk[0] = fk[0] +  tmp22 *  rikx;
+      fk[1] = fk[1] +  tmp22 *  riky;
+      fk[2] = fk[2] +  tmp22 *  rikz;
+
+      // PIJ forces
+      fvec dN2ktype = fvec::mask_blend(ktype_mask, dN2[0], dN2[1]);
+      fvec tmp23 = pref *  dN2ktype *  dwik *  invrikm;
+      fi[0] = fi[0] -  tmp23 *  rikx;
+      fi[1] = fi[1] -  tmp23 *  riky;
+      fi[2] = fi[2] -  tmp23 *  rikz;
+      fk[0] = fk[0] +  tmp23 *  rikx;
+      fk[1] = fk[1] +  tmp23 *  riky;
+      fk[2] = fk[2] +  tmp23 *  rikz;
+
+      // dgdN forces
+      fvec tmp24 = pref *  sum_dpij_dN *  dwik *  invrikm;
+      fi[0] = fi[0] -  tmp24 *  rikx;
+      fi[1] = fi[1] -  tmp24 *  riky;
+      fi[2] = fi[2] -  tmp24 *  rikz;
+      fk[0] = fk[0] +  tmp24 *  rikx;
+      fk[1] = fk[1] +  tmp24 *  riky;
+      fk[2] = fk[2] +  tmp24 *  rikz;
+
+      result_f_i_x = fvec::mask_add(result_f_i_x, mask, result_f_i_x, fi[0]);
+      result_f_i_y = fvec::mask_add(result_f_i_y, mask, result_f_i_y, fi[1]);
+      result_f_i_z = fvec::mask_add(result_f_i_z, mask, result_f_i_z, fi[2]);
+      result_f_j_x = fvec::mask_add(result_f_j_x, mask, result_f_j_x, fj[0]);
+      result_f_j_y = fvec::mask_add(result_f_j_y, mask, result_f_j_y, fj[1]);
+      result_f_j_z = fvec::mask_add(result_f_j_z, mask, result_f_j_z, fj[2]);
+
+      data->force_k_x_buf[buf_idx] = fk[0];
+      data->force_k_y_buf[buf_idx] = fk[1];
+      data->force_k_z_buf[buf_idx] = fk[2];
+    }
+    data->force_i_x = result_f_i_x;
+    data->force_i_y = result_f_i_y;
+    data->force_i_z = result_f_i_z;
+    data->force_j_x = result_f_j_x;
+    data->force_j_y = result_f_j_y;
+    data->force_j_z = result_f_j_z;
+    return pij;
+  }
+  exceed_buffer:
+  data->buf_len = -1;
+  return fvec::setzero();
+}
+
+/*
+ * Apply the force values stored iin aut_frebo_data to
+ * the respective neighbors.
+ */
+static void aut_frebo_data_writeback(
+    KernelArgsAIREBOT * _noalias ka, 
+    struct aut_frebo_data * _noalias data) {
+  ResultForceT * _noalias result_f = ka->result_f;
+  flt_t fk_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fk_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fk_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fk_k_buf[ivec::VL] __attribute__((aligned(64)));
+  int buf_idx;
+  for (buf_idx = 0; buf_idx < data->buf_len; buf_idx++) {
+    ivec k = data->k_buf[buf_idx];
+    bvec active_mask = data->mask_buf[buf_idx];
+
+    fvec::store(fk_x_buf, data->force_k_x_buf[buf_idx]);
+    fvec::store(fk_y_buf, data->force_k_y_buf[buf_idx]);
+    fvec::store(fk_z_buf, data->force_k_z_buf[buf_idx]);
+    ivec::store(fk_k_buf, k);
+
+    int lane;
+    for (lane = 0; lane < fvec::VL; lane++) {
+      if (bvec::test_at(active_mask, lane)) {} else continue;
+      int kk = fk_k_buf[lane];
+      result_f[kk].x += fk_x_buf[lane];
+      result_f[kk].y += fk_y_buf[lane];
+      result_f[kk].z += fk_z_buf[lane];
+    }
+  }
+}
+
+static void aut_frebo_N_spline_force(
+     KernelArgsAIREBOT * _noalias ka, 
+     struct aut_frebo_data * _noalias data, int itype, int jtype, ivec vi, 
+     ivec vj, fvec VA, fvec dN, fvec dNconj, fvec Nconj) {
+  ivec c_i1 = ivec::set1(1);
+  fvec c_2 = fvec::set1(2);
+  fvec c_TOL = fvec::set1(TOL);
+  ResultForceT * _noalias result_f = ka->result_f;
+  AtomAIREBOT * _noalias x = ka->x;
+  int * _noalias map = ka->map;
+  flt_t * _noalias nC = ka->nC;
+  flt_t * _noalias nH = ka->nH;
+  fvec x_i, y_i, z_i;
+  x_i = data->x_i;
+  y_i = data->y_i;
+  z_i = data->z_i;
+  fvec Nmin = fvec::set1(ka->params.Nmin);
+  fvec Nmax = fvec::set1(ka->params.Nmax);
+  int map_i_scalar = 0;
+  {
+    int i;
+    for (i = 1; i < ka->num_types; i++) {
+      if (ka->map[i])
+        map_i_scalar |= (1 << i);
+    }
+  }
+  ivec map_i = ivec::set1(map_i_scalar);
+  fvec dN2[2];
+  ivec kk = ivec::setzero();
+  fvec rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+  fvec rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+  fvec rcmin0 = fvec::set1(ka->params.rcmin[itype][0]);
+  fvec rcmin1 = fvec::set1(ka->params.rcmin[itype][1]);
+  fvec result_f_i_x = fvec::setzero();
+  fvec result_f_i_y = fvec::setzero();
+  fvec result_f_i_z = fvec::setzero();
+  int buf_idx;
+  for (buf_idx = 0; buf_idx < data->buf_len; buf_idx++) {
+    ivec k = data->k_buf[buf_idx];
+    bvec active_mask = data->mask_buf[buf_idx];
+    fvec rikx = data->rikx_buf[buf_idx];
+    fvec riky = data->riky_buf[buf_idx];
+    fvec rikz = data->rikz_buf[buf_idx];
+    fvec rikmag = data->rikmag_buf[buf_idx];
+    bvec ktype_mask = data->ktype_buf[buf_idx];
+
+    fvec dwik = data->dwik_buf[buf_idx];
+    fvec wik = data->wik_buf[buf_idx];
+
+    fvec dNki = data->dcutN_buf[buf_idx];
+    fvec SpN = data->cutN_buf[buf_idx];
+
+    fvec invrikmag = fvec::recip(rikmag);
+    fvec pref = VA *  dwik *  invrikmag;
+    fvec fdN = dN *  pref;
+    fvec fdNconj = pref *  SpN *  c_2 *  dNconj *  Nconj;
+    fvec ffactor = fdN;
+    bvec ktype_is_C = ~ ktype_mask;
+    ffactor = fvec::mask_add(ffactor, ktype_is_C, ffactor,  fdNconj);
+
+    fvec fkx = ffactor *  rikx;
+    fvec fky = ffactor *  riky;
+    fvec fkz = ffactor *  rikz;
+
+    data->force_k_x_buf[buf_idx] = data->force_k_x_buf[buf_idx] +  fkx;
+    data->force_k_y_buf[buf_idx] = data->force_k_y_buf[buf_idx] +  fky;
+    data->force_k_z_buf[buf_idx] = data->force_k_z_buf[buf_idx] +  fkz;
+
+    result_f_i_x = fvec::mask_sub(result_f_i_x, active_mask, result_f_i_x, fkx);
+    result_f_i_y = fvec::mask_sub(result_f_i_y, active_mask, result_f_i_y, fky);
+    result_f_i_z = fvec::mask_sub(result_f_i_z, active_mask, result_f_i_z, fkz);
+
+    bvec need_k_neighs = fvec::mask_cmpnle(active_mask, fvec::abs(dNki), c_TOL)
+      & ktype_is_C;
+    if (bvec::test_any_set(need_k_neighs)) {
+      int lane;
+      for (lane = 0; lane < fvec::VL; lane++) {
+        if (! bvec::test_at(need_k_neighs, lane)) continue;
+        int kk = ivec::at(k, lane);
+        int k = kk;
+        int ktype = map[x[k].w];
+        int i = ivec::at(vi, lane);
+        fvec oldVA = VA;
+        double VA = fvec::at(oldVA, lane);
+        fvec oldwik = wik;
+        double wik = fvec::at(oldwik, lane);
+        fvec olddNconj = dNconj;
+        double dNconj = fvec::at(olddNconj, lane);
+        fvec oldNconj = Nconj;
+        double Nconj = fvec::at(oldNconj, lane);
+        fvec olddNki = dNki;
+        double dNki = fvec::at(olddNki, lane);
+        int * neighs_k = ka->neigh_rebo.entries + ka->neigh_rebo.offset[k];
+        int nnum = ka->neigh_rebo.num[k];
+        int nn;
+        for (nn = 0; nn < nnum; nn++) {
+          int n = neighs_k[nn];
+          if (n == i) continue;
+          double rknx = x[k].x - x[n].x;
+          double rkny = x[k].y - x[n].y;
+          double rknz = x[k].z - x[n].z;
+          double rknmag = sqrt(rknx * rknx + rkny * rkny + rknz * rknz);
+          int ntype = map[x[n].w];
+          double rcminkn = ka->params.rcmin[ktype][ntype];
+          double rcmaxkn = ka->params.rcmax[ktype][ntype];
+          double dwkn;
+          Sp(rknmag, rcminkn, rcmaxkn, &dwkn);
+          double ffactor = VA * dNconj * 2 * Nconj * wik * dNki * dwkn / rknmag;
+          result_f[k].x -= ffactor * rknx;
+          result_f[k].y -= ffactor * rkny;
+          result_f[k].z -= ffactor * rknz;
+          result_f[n].x += ffactor * rknx;
+          result_f[n].y += ffactor * rkny;
+          result_f[n].z += ffactor * rknz;
+        }
+      }
+    }
+  }
+  data->force_i_x = data->force_i_x +  result_f_i_x;
+  data->force_i_y = data->force_i_y +  result_f_i_y;
+  data->force_i_z = data->force_i_z +  result_f_i_z;
+}
+
+static fvec aut_frebo_pi_rc_pd(KernelArgsAIREBOT * ka, int itype,
+			       int jtype, fvec Nij, fvec Nji, fvec Nijconj, 
+			       fvec * dN3) {
+  flt_t ret[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN3ret[3][fvec::VL] __attribute__((aligned(64)));
+  int i;
+  for (i = 0; i < fvec::VL; i++) {
+    flt_t dN3tmp[3];
+    ret[i] = frebo_pi_rc(ka, itype, jtype, fvec::at(Nij, i), fvec::at(Nji, i), 
+			 fvec::at(Nijconj, i), &dN3tmp[0]);
+    dN3ret[0][i] = dN3tmp[0];
+    dN3ret[1][i] = dN3tmp[1];
+    dN3ret[2][i] = dN3tmp[2];
+  }
+  dN3[0] = fvec::load(&dN3ret[0][0]);
+  dN3[1] = fvec::load(&dN3ret[1][0]);
+  dN3[2] = fvec::load(&dN3ret[2][0]);
+  return fvec::load(&ret[0]);
+}
+
+static fvec aut_frebo_Tij(KernelArgsAIREBOT * ka, int itype, 
+			  int jtype, fvec Nij, fvec Nji, fvec Nijconj, 
+			  fvec * dN3) {
+  flt_t ret[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN3ret[3][fvec::VL] __attribute__((aligned(64)));
+  int i;
+  for (i = 0; i < fvec::VL; i++) {
+    flt_t dN3tmp[3];
+    ret[i] = frebo_Tij(ka, itype, jtype, fvec::at(Nij, i), fvec::at(Nji, i), 
+		       fvec::at(Nijconj, i), &dN3tmp[0]);
+    dN3ret[0][i] = dN3tmp[0];
+    dN3ret[1][i] = dN3tmp[1];
+    dN3ret[2][i] = dN3tmp[2];
+  }
+  dN3[0] = fvec::load(&dN3ret[0][0]);
+  dN3[1] = fvec::load(&dN3ret[1][0]);
+  dN3[2] = fvec::load(&dN3ret[2][0]);
+  return fvec::load(&ret[0]);
+}
+
+static fvec aut_frebo_sum_omega(
+    KernelArgsAIREBOT * _noalias ka,
+    struct aut_frebo_data * _noalias i_data,
+    struct aut_frebo_data * _noalias j_data,
+    int itype, int jtype,
+    ivec vi, ivec vj,
+    fvec r23x, fvec r23y, fvec r23z, fvec r23mag,
+    fvec VA, fvec fij[3]
+) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_m1 = fvec::set1(-1);
+  fvec c_2 = fvec::set1(2);
+  fvec c_m2 = fvec::set1(-2);
+  fvec sum_omega = fvec::setzero();
+  fvec thmin = fvec::set1(ka->params.thmin);
+  fvec thmax = fvec::set1(ka->params.thmax);
+  // 2 == i, 3 == j
+  fvec r32x = fvec::setzero() -  r23x;
+  fvec r32y = fvec::setzero() -  r23y;
+  fvec r32z = fvec::setzero() -  r23z;
+  int buf_idx_i, buf_idx_j;
+  for (buf_idx_i = 0; buf_idx_i < i_data->buf_len; buf_idx_i++) {
+    // a1 == k == buf_idx_i
+    bvec mask_start = i_data->mask_buf[buf_idx_i];
+    fvec r21x = i_data->rikx_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21y = i_data->riky_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21z = i_data->rikz_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21mag = i_data->rikmag_buf[buf_idx_i];
+    // TODO use buffered cosjik
+    fvec cos321 = (
+        r23x *  r21x +  r23y *  r21y +  r23z *  r21z) / ( r23mag *  r21mag);
+    cos321 = fvec::min(c_1, fvec::max(c_m1, cos321));
+    fvec sin321 = fvec::sqrt(c_1 -  cos321 *  cos321);
+    bvec mask_outer = fvec::cmpneq(fvec::setzero(), sin321) & mask_start;
+    // add "continue"
+    fvec sink2i = fvec::mask_recip(fvec::undefined(), mask_outer, 
+				   sin321 * sin321);
+    fvec rik2i = fvec::mask_recip(fvec::undefined(), mask_outer, 
+				  r21mag * r21mag);
+    fvec rr = r23mag *  r23mag -  r21mag *  r21mag;
+    fvec r31x = r21x -  r23x;
+    fvec r31y = r21y -  r23y;
+    fvec r31z = r21z -  r23z;
+    fvec r31mag2 = r31x *  r31x +  r31y *  r31y +  r31z *  r31z;
+    fvec rijrik = c_2 *  r23mag *  r21mag;
+    fvec r21mag2 = r21mag *  r21mag;
+    fvec dctik = fvec::mask_div(fvec::undefined(), mask_outer, r31mag2 -  rr, 
+				rijrik *  r21mag2);
+    fvec dctij = fvec::mask_div(fvec::undefined(), mask_outer, r31mag2 +  rr, 
+				rijrik *  r23mag *  r23mag);
+    fvec dctjk = fvec::mask_div(fvec::undefined(), mask_outer, c_m2, rijrik);
+    fvec dw21 = i_data->dwik_buf[buf_idx_i];
+    fvec w21 = i_data->wik_buf[buf_idx_i];
+    fvec dtsjik;
+    fvec tspjik = aut_Sp2_deriv(cos321, thmin, thmax, &dtsjik);
+    dtsjik = fvec::setzero() -  dtsjik; // todo replace by appropriate xor.
+    ivec k = i_data->k_buf[buf_idx_i];
+    for (buf_idx_j = 0; buf_idx_j < j_data->buf_len; buf_idx_j++) {
+      // check l == k in second loop.
+      // l == a4 == buf_idx_j
+      ivec l = j_data->k_buf[buf_idx_j];
+      bvec mask_inner_0 = ivec::mask_cmpneq(mask_outer, k, l) & 
+	j_data->mask_buf[buf_idx_j];
+      // add "continue"
+      fvec r34x = j_data->rikx_buf[buf_idx_j];
+      fvec r34y = j_data->riky_buf[buf_idx_j];
+      fvec r34z = j_data->rikz_buf[buf_idx_j];
+      fvec r34mag = j_data->rikmag_buf[buf_idx_j];
+      fvec cos234 = fvec::mask_div(fvec::undefined(), mask_inner_0, 
+				   r32x * r34x + r32y * r34y + r32z * r34z, 
+				   r23mag * r34mag);
+      cos234 = fvec::min(c_1, fvec::max(c_m1, cos234));
+      fvec sin234 = fvec::mask_sqrt(fvec::undefined(), mask_inner_0, 
+				    c_1 - cos234 * cos234);
+      bvec mask_inner_1 = fvec::mask_cmpneq(mask_inner_0, sin234, 
+					    fvec::setzero());
+      // add "continue"
+      fvec sinl2i = fvec::mask_recip(fvec::undefined(), mask_inner_1, 
+				     sin234 * sin234);
+      fvec rjl2i = fvec::mask_recip(fvec::undefined(), mask_inner_1, 
+				    r34mag * r34mag);
+      fvec dw34 = j_data->dwik_buf[buf_idx_j];
+      fvec w34 = j_data->wik_buf[buf_idx_j];
+      fvec rr = r23mag *  r23mag - r34mag * r34mag;
+      fvec r24x = r23x +  r34x;
+      fvec r24y = r23y +  r34y;
+      fvec r24z = r23z +  r34z;
+      fvec r242 = r24x *  r24x +  r24y *  r24y +  r24z *  r24z;
+      fvec rijrjl = c_2 *  r23mag *  r34mag;
+      fvec rjl2 = r34mag *  r34mag;
+      fvec dctjl = fvec::mask_div(fvec::undefined(), mask_inner_1, r242 -  rr, 
+				  rijrjl *  rjl2);
+      fvec dctji = fvec::mask_div(fvec::undefined(), mask_inner_1, r242 +  rr, 
+				  rijrjl *  r23mag *  r23mag);
+      fvec dctil = fvec::mask_div(fvec::undefined(), mask_inner_1, c_m2, 
+				  rijrjl);
+      fvec dtsijl;
+      fvec tspijl = aut_Sp2_deriv(cos234, thmin, thmax, &dtsijl);
+      dtsijl = fvec::setzero() -  dtsijl;
+      fvec prefactor = VA;
+
+      fvec cross321x = r32y *  r21z -  r32z *  r21y;
+      fvec cross321y = r32z *  r21x -  r32x *  r21z;
+      fvec cross321z = r32x *  r21y -  r32y *  r21x;
+      fvec cross234x = r23y *  r34z -  r23z *  r34y;
+      fvec cross234y = r23z *  r34x -  r23x *  r34z;
+      fvec cross234z = r23x *  r34y -  r23y *  r34x;
+
+      fvec cwnum = cross321x * cross234x + cross321y * cross234y + cross321z *
+	cross234z;
+      fvec cwnom = r21mag * r34mag * r23mag * r23mag * sin321 * sin234;
+      fvec om1234 = fvec::mask_div(fvec::undefined(), mask_inner_1, cwnum, 
+				   cwnom);
+      fvec cw = om1234;
+      fvec sum_omega_contrib = (c_1 -  om1234 *  om1234) *  w21 *  w34 *
+	(c_1 -  tspjik) * ( c_1 -  tspijl);
+      sum_omega = fvec::mask_add(sum_omega, mask_inner_1, sum_omega, 
+				 sum_omega_contrib);
+      fvec dt1dik = rik2i -  dctik *  sink2i *  cos321;
+      fvec dt1djk = fvec::setzero() -  dctjk *  sink2i *  cos321;
+      fvec dt1djl = rjl2i -  dctjl *  sinl2i *  cos234;
+      fvec dt1dil = fvec::setzero() -  dctil *  sinl2i *  cos234;
+      fvec dt1dij =   fvec::mask_div(fvec::undefined(), mask_inner_1, c_2, 
+				     r23mag * r23mag) - 
+	dctij * sink2i * cos321 -  dctji *  sinl2i *  cos234;
+
+      fvec dt2dikx = r23y *  cross234z -  r23z *  cross234y;
+      fvec dt2diky = r23z *  cross234x -  r23x *  cross234z;
+      fvec dt2dikz = r23x *  cross234y -  r23y *  cross234x;
+
+      fvec dt2djlx = r23z *  cross321y -  r23y *  cross321z;
+      fvec dt2djly = r23x *  cross321z -  r23z *  cross321x;
+      fvec dt2djlz = r23y *  cross321x -  r23x *  cross321y;
+
+      fvec dt2dijx = r21z *  cross234y +  r34y *  cross321z -
+	( r34z *  cross321y +  r21y *  cross234z);
+      fvec dt2dijy = r21x *  cross234z +  r34z *  cross321x -
+	( r34x *  cross321z +  r21z *  cross234x);
+      fvec dt2dijz = r21y *  cross234x +  r34x *  cross321y -
+	( r34y *  cross321x +  r21x *  cross234y);
+
+      fvec aa = prefactor *  c_2 *  fvec::mask_div(fvec::undefined(), 
+						   mask_inner_1, cw, cwnom) *
+	w21 *  w34 *  (c_1 -  tspjik) * ( c_1 -  tspijl);
+      fvec aaa1 = (fvec::setzero() - prefactor) * (c_1 - om1234 * om1234) *
+	(c_1 - tspjik) * (c_1 - tspijl);
+      fvec aaa2 = (fvec::setzero() -  prefactor) * (c_1 -  om1234 *  om1234) *
+	w21 * w34;
+      fvec at2 = aa * cwnum;
+
+      fvec fcijpc = aaa2 * dtsjik * dctij * (c_1 - tspijl) +  aaa2 * dtsijl * 
+	dctji * (c_1 - tspjik) - dt1dij * at2;
+      fvec fcikpc =  aaa2 * dtsjik * dctik * (c_1 - tspijl) - dt1dik * at2;
+      fvec fcjlpc =  aaa2 * dtsijl * dctjl * (c_1 - tspjik) - dt1djl * at2;
+      fvec fcjkpc =  aaa2 * dtsjik * dctjk * (c_1 - tspijl) - dt1djk * at2;
+      fvec fcilpc =  aaa2 * dtsijl * dctil * (c_1 - tspjik) - dt1dil * at2;
+
+      fvec F23x = fcijpc *  r23x +  aa *  dt2dijx;
+      fvec F23y = fcijpc *  r23y +  aa *  dt2dijy;
+      fvec F23z = fcijpc *  r23z +  aa *  dt2dijz;
+
+      fvec F12x = fcikpc *  r21x +  aa *  dt2dikx;
+      fvec F12y = fcikpc *  r21y +  aa *  dt2diky;
+      fvec F12z = fcikpc *  r21z +  aa *  dt2dikz;
+
+      fvec F34x = fcjlpc *  r34x +  aa *  dt2djlx;
+      fvec F34y = fcjlpc *  r34y +  aa *  dt2djly;
+      fvec F34z = fcjlpc *  r34z +  aa *  dt2djlz;
+
+      fvec F31x = fcjkpc *  r31x;
+      fvec F31y = fcjkpc *  r31y;
+      fvec F31z = fcjkpc *  r31z;
+
+      fvec F24x = fcilpc *  r24x;
+      fvec F24y = fcilpc *  r24y;
+      fvec F24z = fcilpc *  r24z;
+
+      fvec f1x = fvec::setzero() - ( F12x +  F31x);
+      fvec f1y = fvec::setzero() - ( F12y +  F31y);
+      fvec f1z = fvec::setzero() - ( F12z +  F31z);
+      fvec f2x = F12x +  F31x;
+      fvec f2y = F12y +  F31y;
+      fvec f2z = F12z +  F31z;
+      fvec f3x = F34x +  F24x;
+      fvec f3y = F34y +  F24y;
+      fvec f3z = F34z +  F24z;
+      fvec f4x = fvec::setzero() - ( F34x +  F24x);
+      fvec f4y = fvec::setzero() - ( F34y +  F24y);
+      fvec f4z = fvec::setzero() - ( F34z +  F24z);
+
+      fij[0] = fvec::mask_add(fij[0], mask_inner_1, fij[0],
+          F23x +  F24x -  F31x);
+      fij[1] = fvec::mask_add(fij[1], mask_inner_1, fij[1],
+          F23y +  F24y -  F31y);
+      fij[2] = fvec::mask_add(fij[2], mask_inner_1, fij[2],
+          F23z +  F24z -  F31z);
+
+      fvec tmp20 = VA * (c_1 - om1234 * om1234) * (c_1 - tspjik) * 
+	(c_1 - tspijl) * dw21 * w34 * fvec::mask_recip(fvec::undefined(), 
+						       mask_inner_1, r21mag);
+      f2x = f2x -  tmp20 *  r21x;
+      f2y = f2y -  tmp20 *  r21y;
+      f2z = f2z -  tmp20 *  r21z;
+      f1x = f1x +  tmp20 *  r21x;
+      f1y = f1y +  tmp20 *  r21y;
+      f1z = f1z +  tmp20 *  r21z;
+
+      fvec tmp21 = VA * (c_1 - om1234 * om1234) * (c_1 - tspjik) * 
+	(c_1 - tspijl) * w21 * dw34 * fvec::mask_recip(fvec::undefined(), 
+						       mask_inner_1, r34mag);
+      f3x = f3x -  tmp21 *  r34x;
+      f3y = f3y -  tmp21 *  r34y;
+      f3z = f3z -  tmp21 *  r34z;
+      f4x = f4x +  tmp21 *  r34x;
+      f4y = f4y +  tmp21 *  r34y;
+      f4z = f4z +  tmp21 *  r34z;
+
+      // 1 == buf_idx_i, 2 == i, 3 == j, 4 == buf_idx_j
+      i_data->force_k_x_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_x_buf[buf_idx_i], 
+		       mask_inner_1, i_data->force_k_x_buf[buf_idx_i], f1x);
+      i_data->force_k_y_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_y_buf[buf_idx_i], mask_inner_1, 
+		       i_data->force_k_y_buf[buf_idx_i], f1y);
+      i_data->force_k_z_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_z_buf[buf_idx_i], mask_inner_1, 
+		       i_data->force_k_z_buf[buf_idx_i], f1z);
+      i_data->force_i_x = 
+	fvec::mask_add(i_data->force_i_x, mask_inner_1, i_data->force_i_x, f2x);
+      i_data->force_i_y = 
+	fvec::mask_add(i_data->force_i_y, mask_inner_1, i_data->force_i_y, f2y);
+      i_data->force_i_z = 
+	fvec::mask_add(i_data->force_i_z, mask_inner_1, i_data->force_i_z, f2z);
+      j_data->force_i_x = 
+	fvec::mask_add(j_data->force_i_x, mask_inner_1, j_data->force_i_x, f3x);
+      j_data->force_i_y = 
+	fvec::mask_add(j_data->force_i_y, mask_inner_1, j_data->force_i_y, f3y);
+      j_data->force_i_z = 
+	fvec::mask_add(j_data->force_i_z, mask_inner_1, j_data->force_i_z, f3z);
+      j_data->force_k_x_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_x_buf[buf_idx_j], mask_inner_1, 
+		       j_data->force_k_x_buf[buf_idx_j], f4x);
+      j_data->force_k_y_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_y_buf[buf_idx_j], mask_inner_1, 
+		       j_data->force_k_y_buf[buf_idx_j], f4y);
+      j_data->force_k_z_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_z_buf[buf_idx_j], mask_inner_1, 
+		       j_data->force_k_z_buf[buf_idx_j], f4z);
+    }
+  }
+  return sum_omega;
+}
+
+static fvec aut_frebo_pi_dh(
+    KernelArgsAIREBOT * _noalias ka,
+    struct aut_frebo_data * _noalias i_data,
+    struct aut_frebo_data * _noalias j_data,
+    int itype, int jtype, ivec vi, ivec vj,
+    fvec r23x, fvec r23y, fvec r23z, fvec r23mag,
+    fvec VA,
+    fvec Nij, fvec Nji, fvec Nijconj, fvec NconjtmpI, fvec NconjtmpJ,
+    fvec fij[3]
+) {
+  fvec c_TOL = fvec::set1(TOL);
+  fvec dN3[3];
+  fvec Tij = aut_frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, &dN3[0]);
+  bvec TijgtTOLmask = fvec::cmpnle(fvec::abs(Tij), c_TOL);
+  fvec sum_omega = fvec::setzero();
+  if (bvec::test_any_set(TijgtTOLmask)) {
+    sum_omega = aut_frebo_sum_omega(
+        ka, i_data, j_data, itype, jtype, vi, vj,
+        r23x, r23y, r23z, r23mag, VA *  Tij, fij);
+    sum_omega = fvec::mask_blend(TijgtTOLmask, fvec::setzero(), sum_omega);
+    aut_frebo_N_spline_force(ka, i_data, itype, jtype, vi, vj, VA * sum_omega,
+			     dN3[0], dN3[2], NconjtmpI);
+    aut_frebo_N_spline_force(ka, j_data, jtype, itype, vj, vi, VA * sum_omega,
+			     dN3[1], dN3[2], NconjtmpJ);
+  }
+  return Tij *  sum_omega;
+}
+
+/*
+ We can reuse the aut_frebo_data buffers here to do this calculation very 
+ cheaply.
+*/
+static void aut_torsion_vec(
+    KernelArgsAIREBOT * ka,
+    struct aut_frebo_data * i_data,
+    struct aut_frebo_data * j_data,
+    ivec i, ivec j, fvec wij, fvec dwij
+) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  flt_t (*epsilonT)[2] = ka->params.epsilonT;
+  fvec epsilonT00 = fvec::set1(epsilonT[0][0]);
+  fvec epsilonT01 = fvec::set1(epsilonT[0][1]);
+  fvec epsilonT10 = fvec::set1(epsilonT[1][0]);
+  fvec epsilonT11 = fvec::set1(epsilonT[1][1]);
+  fvec thmin = fvec::set1(ka->params.thmin);
+  fvec thmax = fvec::set1(ka->params.thmax);
+
+  const fvec c_1_0 = fvec::set1(1.0);
+  const fvec c_0_5 = fvec::set1(0.5);
+  const fvec c_0_1 = fvec::set1(0.1);
+  const fvec c_2_0 = fvec::set1(2.0);
+  const fvec c_2_5 = fvec::set1(2.5);
+  const fvec c_256_405 = fvec::set1(256.0/405.0);
+
+  fvec del32x = j_data->x_i -  i_data->x_i;
+  fvec del32y = j_data->y_i -  i_data->y_i;
+  fvec del32z = j_data->z_i -  i_data->z_i;
+  fvec rsq = del32x * del32x +  del32y * del32y +  del32z * del32z;
+  fvec r32 = fvec::sqrt(rsq);
+  fvec del23x = fvec::setzero() -  del32x;
+  fvec del23y = fvec::setzero() -  del32y;
+  fvec del23z = fvec::setzero() -  del32z;
+  fvec r23 = r32;
+  fvec w23 = wij;
+  fvec dw23 = dwij;
+
+  for (int buf_idx_i = 0; buf_idx_i < i_data->buf_len; buf_idx_i++) {
+    bvec mask_start = i_data->mask_buf[buf_idx_i];
+    fvec del21x = i_data->rikx_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec del21y = i_data->riky_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec del21z = i_data->rikz_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21 = i_data->rikmag_buf[buf_idx_i];
+    fvec cos321 = i_data->cosjik_buf[buf_idx_i];
+    fvec sin321 = fvec::sqrt(c_1_0 -  cos321 *  cos321);
+    // strictly equivalent to sin321 < TOL
+    mask_start = fvec::mask_cmpneq(mask_start, fvec::setzero(), sin321);
+    if (! bvec::test_any_set(mask_start)) continue;
+
+    fvec deljkx = del21x -  del23x;
+    fvec deljky = del21y -  del23y;
+    fvec deljkz = del21z -  del23z;
+    fvec rjk2 = deljkx * deljkx +  deljky * deljky + deljkz * deljkz;
+    fvec rjk = fvec::sqrt(rjk2);
+    fvec rik2 = r21 *  r21;
+    fvec w21 = i_data->wik_buf[buf_idx_i];
+    fvec dw21 = i_data->dwik_buf[buf_idx_i];
+
+    fvec rij = r32;
+    fvec rik = r21;
+    fvec rij2 = r32 *  r32;
+    fvec dtsjik;
+    fvec tspjik = aut_Sp2_deriv(cos321, thmin, thmax, &dtsjik);
+    dtsjik = fvec::setzero() -  dtsjik;
+
+    bvec ktype_mask = i_data->ktype_buf[buf_idx_i];
+    fvec epsilonT0 = fvec::mask_blend(ktype_mask, epsilonT00, epsilonT10);
+    fvec epsilonT1 = fvec::mask_blend(ktype_mask, epsilonT01, epsilonT11);
+
+    ivec k = i_data->k_buf[buf_idx_i];
+    for (int buf_idx_j = 0; buf_idx_j < j_data->buf_len; buf_idx_j++) {
+      ivec l = j_data->k_buf[buf_idx_j];
+      bvec mask_inner_0 = ivec::mask_cmpneq(mask_start, k, l) & 
+	j_data->mask_buf[buf_idx_j];
+      if (! bvec::test_any_set(mask_inner_0)) continue;
+      fvec del34x = j_data->rikx_buf[buf_idx_j];
+      fvec del34y = j_data->riky_buf[buf_idx_j];
+      fvec del34z = j_data->rikz_buf[buf_idx_j];
+      fvec r34 = j_data->rikmag_buf[buf_idx_j];
+      bvec ltype_mask = j_data->ktype_buf[buf_idx_j];
+      fvec cos234 = j_data->cosjik_buf[buf_idx_j];
+      fvec sin234 = fvec::sqrt(c_1_0 -  cos234 *  cos234);
+      // strictly equivalent to sin234 < TOL
+      mask_inner_0 = fvec::mask_cmpneq(mask_inner_0, sin234, fvec::setzero());
+      if (! bvec::test_any_set(mask_inner_0)) continue;
+      fvec dw34 = j_data->dwik_buf[buf_idx_j];
+      fvec w34 = j_data->wik_buf[buf_idx_j];
+      fvec delilx = del23x +  del34x;
+      fvec delily = del23y +  del34y;
+      fvec delilz = del23z +  del34z;
+      fvec ril2 = delilx * delilx +  delily * delily + delilz * delilz;
+      fvec ril = fvec::sqrt(ril2);
+      fvec rjl2 = r34 *  r34;
+
+      fvec rjl = r34;
+      fvec dtsijl;
+      fvec tspijl = aut_Sp2_deriv(cos234, thmin, thmax, &dtsijl);
+      dtsijl = fvec::setzero() -  dtsijl;
+      fvec cross321x = del32y * del21z - del32z * del21y;
+      fvec cross321y = del32z * del21x - del32x * del21z;
+      fvec cross321z = del32x * del21y - del32y * del21x;
+      fvec cross321mag = fvec::sqrt(cross321x * cross321x + 
+				    cross321y * cross321y + 
+				    cross321z * cross321z);
+      fvec cross234x = del23y * del34z - del23z * del34y;
+      fvec cross234y = del23z * del34x - del23x * del34z;
+      fvec cross234z = del23x * del34y - del23y * del34x;
+      fvec cross234mag = fvec::sqrt(cross234x * cross234x + 
+				    cross234y * cross234y + 
+				    cross234z * cross234z);
+      fvec cwnum = cross321x * cross234x + cross321y * cross234y + 
+	cross321z * cross234z;
+      fvec cwnom = r21 * r34 * r32 * r32 * sin321 * sin234;
+      fvec cw = cwnum /  cwnom;
+
+      fvec cw2 = c_0_5 * ( c_1_0 - cw);
+      fvec ekijl = fvec::mask_blend(ltype_mask, epsilonT0, epsilonT1);
+      fvec Ec = c_256_405 * ekijl;
+      fvec cw2_5 = cw2 *  cw2 *  cw2 *  cw2 *  cw2;
+      fvec Vtors = Ec *  cw2_5 -  ekijl *  c_0_1;
+
+      fvec evdwl = Vtors * w21 * w23 * w34 * (c_1_0-tspjik) * (c_1_0-tspijl);
+      ka->result_eng += fvec::mask_reduce_add(mask_inner_0, evdwl);
+
+      fvec dndijx  = cross234y * del21z - cross234z * del21y;
+      fvec dndijy  = cross234z * del21x - cross234x * del21z;
+      fvec dndijz  = cross234x * del21y - cross234y * del21x;
+
+      fvec tmpvecx = del34y * cross321z - del34z * cross321y;
+      fvec tmpvecy = del34z * cross321x - del34x * cross321z;
+      fvec tmpvecz = del34x * cross321y - del34y * cross321x;
+
+      dndijx = dndijx + tmpvecx;
+      dndijy = dndijy + tmpvecy;
+      dndijz = dndijz + tmpvecz;
+
+      fvec dndikx = del23y * cross234z - del23z * cross234y;
+      fvec dndiky = del23z * cross234x - del23x * cross234z;
+      fvec dndikz = del23x * cross234y - del23y * cross234x;
+
+      fvec dndjlx = cross321y * del23z - cross321z * del23y;
+      fvec dndjly = cross321z * del23x - cross321x * del23z;
+      fvec dndjlz = cross321x * del23y - cross321y * del23x;
+
+      fvec r23sq = r23 *  r23;
+      fvec r21sq = r21 *  r21;
+      fvec r34sq = r34 *  r34;
+      fvec rjksq = rjk *  rjk;
+      fvec rilsq = ril *  ril;
+      fvec dcidij = (r23sq -  r21sq +  rjksq) / ( c_2_0 *  r23sq *  r21);
+      fvec dcidik = (r21sq -  r23sq +  rjksq) / ( c_2_0 *  r21sq *  r23);
+      fvec dcidjk = fvec::setzero() -  rjk / ( r23 *  r21);
+      fvec dcjdji = (r23sq -  r34sq +  rilsq) / ( c_2_0 *  r23sq *  r34);
+      fvec dcjdjl = (r34sq -  r23sq +  rilsq) / ( c_2_0 *  r34sq *  r23);
+      fvec dcjdil = fvec::setzero() -  ril / ( r23 *  r34);
+
+      fvec dsidij = fvec::setzero() -  cos321 / sin321 * dcidij;
+      fvec dsidik = fvec::setzero() -  cos321 / sin321 * dcidik;
+      fvec dsidjk = fvec::setzero() -  cos321 / sin321 * dcidjk;
+
+      fvec dsjdji = fvec::setzero() -  cos234 / sin234 * dcjdji;
+      fvec dsjdjl = fvec::setzero() -  cos234 / sin234 * dcjdjl;
+      fvec dsjdil = fvec::setzero() -  cos234 / sin234 * dcjdil;
+
+      fvec dxidij = r21 * sin321 + r23 * r21 * dsidij;
+      fvec dxidik = r23 * sin321 + r23 * r21 * dsidik;
+      fvec dxidjk = r23 * r21 * dsidjk;
+
+      fvec dxjdji = r34 * sin234 + r23 * r34 * dsjdji;
+      fvec dxjdjl = r23 * sin234 + r23 * r34 * dsjdjl;
+      fvec dxjdil = r23 * r34 * dsjdil;
+
+      fvec ddndij = dxidij * cross234mag + cross321mag * dxjdji;
+      fvec ddndik = dxidik * cross234mag;
+      fvec ddndjk = dxidjk * cross234mag;
+      fvec ddndjl = cross321mag * dxjdjl;
+      fvec ddndil = cross321mag * dxjdil;
+      fvec dcwddn = fvec::setzero() -  cwnum / ( cwnom * cwnom);
+      fvec dcwdn = fvec::recip(cwnom);
+      fvec cw2_4 = cw2 *  cw2 *  cw2 *  cw2;
+      fvec dvpdcw = c_2_5 * Ec * cw2_4 * w23 * w21 * w34 * (c_1_0 - tspjik) *
+	(c_1_0 - tspijl);
+
+      fvec Ftmpx = dvpdcw * (dcwdn * dndijx + dcwddn * ddndij * del23x / r23);
+      fvec Ftmpy = dvpdcw * (dcwdn * dndijy + dcwddn * ddndij * del23y / r23);
+      fvec Ftmpz = dvpdcw * (dcwdn * dndijz + dcwddn * ddndij * del23z / r23);
+      fvec fix = Ftmpx;
+      fvec fiy = Ftmpy;
+      fvec fiz = Ftmpz;
+      fvec fjx = fvec::setzero() - Ftmpx;
+      fvec fjy = fvec::setzero() - Ftmpy;
+      fvec fjz = fvec::setzero() - Ftmpz;
+
+      Ftmpx = dvpdcw * (dcwdn * dndikx + dcwddn * ddndik * del21x / r21);
+      Ftmpy = dvpdcw * (dcwdn * dndiky + dcwddn * ddndik * del21y / r21);
+      Ftmpz = dvpdcw * (dcwdn * dndikz + dcwddn * ddndik * del21z / r21);
+      fix = fix +  Ftmpx;
+      fiy = fiy +  Ftmpy;
+      fiz = fiz +  Ftmpz;
+      fvec fkx = fvec::setzero() -  Ftmpx;
+      fvec fky = fvec::setzero() -  Ftmpy;
+      fvec fkz = fvec::setzero() -  Ftmpz;
+
+      Ftmpx = dvpdcw * dcwddn * ddndjk * deljkx / rjk;
+      Ftmpy = dvpdcw * dcwddn * ddndjk * deljky / rjk;
+      Ftmpz = dvpdcw * dcwddn * ddndjk * deljkz / rjk;
+      fjx = fjx +  Ftmpx;
+      fjy = fjy +  Ftmpy;
+      fjz = fjz +  Ftmpz;
+      fkx = fkx -  Ftmpx;
+      fky = fky -  Ftmpy;
+      fkz = fkz -  Ftmpz;
+
+      Ftmpx = dvpdcw * (dcwdn * dndjlx + dcwddn * ddndjl * del34x / r34);
+      Ftmpy = dvpdcw * (dcwdn * dndjly + dcwddn * ddndjl * del34y / r34);
+      Ftmpz = dvpdcw * (dcwdn * dndjlz + dcwddn * ddndjl * del34z / r34);
+      fjx = fjx +  Ftmpx;
+      fjy = fjy +  Ftmpy;
+      fjz = fjz +  Ftmpz;
+      fvec flx = fvec::setzero() -  Ftmpx;
+      fvec fly = fvec::setzero() -  Ftmpy;
+      fvec flz = fvec::setzero() -  Ftmpz;
+
+      Ftmpx = dvpdcw * dcwddn * ddndil * delilx / ril;
+      Ftmpy = dvpdcw * dcwddn * ddndil * delily / ril;
+      Ftmpz = dvpdcw * dcwddn * ddndil * delilz / ril;
+      fix = fix +  Ftmpx;
+      fiy = fiy +  Ftmpy;
+      fiz = fiz +  Ftmpz;
+      flx = flx -  Ftmpx;
+      fly = fly -  Ftmpy;
+      flz = flz -  Ftmpz;
+
+      // coordination forces
+
+      fvec fpair = Vtors * dw21 * w23 * w34 * (c_1_0 - tspjik) * 
+	(c_1_0 - tspijl) /  r21;
+      fix = fix -  del21x * fpair;
+      fiy = fiy -  del21y * fpair;
+      fiz = fiz -  del21z * fpair;
+      fkx = fkx +  del21x * fpair;
+      fky = fky +  del21y * fpair;
+      fkz = fkz +  del21z * fpair;
+
+      fpair = Vtors * w21 * dw23 * w34 * (c_1_0 - tspjik) * (c_1_0 - tspijl) /
+	r23;
+      fix = fix -  del23x * fpair;
+      fiy = fiy -  del23y * fpair;
+      fiz = fiz -  del23z * fpair;
+      fjx = fjx +  del23x * fpair;
+      fjy = fjy +  del23y * fpair;
+      fjz = fjz +  del23z * fpair;
+
+      fpair = Vtors * w21 * w23 * dw34 * (c_1_0 - tspjik) * (c_1_0 - tspijl) /
+	r34;
+      fjx = fjx -  del34x * fpair;
+      fjy = fjy -  del34y * fpair;
+      fjz = fjz -  del34z * fpair;
+      flx = flx +  del34x * fpair;
+      fly = fly +  del34y * fpair;
+      flz = flz +  del34z * fpair;
+
+      // additional cut off function forces
+
+      fvec fcpc = fvec::setzero() - Vtors * w21 * w23 * w34 * dtsjik * (c_1_0 -
+									tspijl);
+      fpair = fcpc * dcidij / rij;
+      fix = fix +  fpair * del23x;
+      fiy = fiy +  fpair * del23y;
+      fiz = fiz +  fpair * del23z;
+      fjx = fjx -  fpair * del23x;
+      fjy = fjy -  fpair * del23y;
+      fjz = fjz -  fpair * del23z;
+
+      fpair = fcpc * dcidik / rik;
+      fix = fix +  fpair * del21x;
+      fiy = fiy +  fpair * del21y;
+      fiz = fiz +  fpair * del21z;
+      fkx = fkx -  fpair * del21x;
+      fky = fky -  fpair * del21y;
+      fkz = fkz -  fpair * del21z;
+
+      fpair = fcpc * dcidjk / rjk;
+      fjx = fjx +  fpair * deljkx;
+      fjy = fjy +  fpair * deljky;
+      fjz = fjz +  fpair * deljkz;
+      fkx = fkx -  fpair * deljkx;
+      fky = fky -  fpair * deljky;
+      fkz = fkz -  fpair * deljkz;
+
+      fcpc = fvec::setzero() - Vtors * w21 * w23 * w34 * (c_1_0 - tspjik) * 
+	dtsijl;
+      fpair = fcpc * dcjdji / rij;
+      fix = fix +  fpair * del23x;
+      fiy = fiy +  fpair * del23y;
+      fiz = fiz +  fpair * del23z;
+      fjx = fjx -  fpair * del23x;
+      fjy = fjy -  fpair * del23y;
+      fjz = fjz -  fpair * del23z;
+
+      fpair = fcpc * dcjdjl / rjl;
+      fjx = fjx +  fpair * del34x;
+      fjy = fjy +  fpair * del34y;
+      fjz = fjz +  fpair * del34z;
+      flx = flx -  fpair * del34x;
+      fly = fly -  fpair * del34y;
+      flz = flz -  fpair * del34z;
+
+      fpair = fcpc * dcjdil / ril;
+      fix = fix +  fpair * delilx;
+      fiy = fiy +  fpair * delily;
+      fiz = fiz +  fpair * delilz;
+      flx = flx -  fpair * delilx;
+      fly = fly -  fpair * delily;
+      flz = flz -  fpair * delilz;
+
+      // sum per-atom forces into atom force array
+
+      i_data->force_i_x = fvec::mask_add(i_data->force_i_x, mask_inner_0, 
+					 i_data->force_i_x, fix);
+      i_data->force_i_y = fvec::mask_add(i_data->force_i_y, mask_inner_0, 
+					 i_data->force_i_y, fiy);
+      i_data->force_i_z = fvec::mask_add(i_data->force_i_z, mask_inner_0, 
+					 i_data->force_i_z, fiz);
+      i_data->force_j_x = fvec::mask_add(i_data->force_j_x, mask_inner_0, 
+					 i_data->force_j_x, fjx);
+      i_data->force_j_y = fvec::mask_add(i_data->force_j_y, mask_inner_0, 
+					 i_data->force_j_y, fjy);
+      i_data->force_j_z = fvec::mask_add(i_data->force_j_z, mask_inner_0, 
+					 i_data->force_j_z, fjz);
+      i_data->force_k_x_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_x_buf[buf_idx_i], mask_inner_0, 
+		       i_data->force_k_x_buf[buf_idx_i], fkx);
+      i_data->force_k_y_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_y_buf[buf_idx_i], mask_inner_0, 
+		       i_data->force_k_y_buf[buf_idx_i], fky);
+      i_data->force_k_z_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_z_buf[buf_idx_i], mask_inner_0, 
+		       i_data->force_k_z_buf[buf_idx_i], fkz);
+      j_data->force_k_x_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_x_buf[buf_idx_j], mask_inner_0, 
+		       j_data->force_k_x_buf[buf_idx_j], flx);
+      j_data->force_k_y_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_y_buf[buf_idx_j], mask_inner_0, 
+		       j_data->force_k_y_buf[buf_idx_j], fly);
+      j_data->force_k_z_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_z_buf[buf_idx_j], mask_inner_0, 
+		       j_data->force_k_z_buf[buf_idx_j], flz);
+    }
+  }
+}
+
+/*
+ * Processes VL elements of the same type itype/jtype for REBO and TORSION
+ * interactions. This allows us to reuse the aut_frebo_data buffes in the 
+ * torsion calculaltion.
+ */
+static void aut_frebo_batch_of_kind(KernelArgsAIREBOT * ka, 
+				    int torflag, int itype, int jtype, 
+				    int * i_buf, int * j_buf) {
+ { // jump-scope for exceed_limits
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t Qij = ka->params.Q[itype][jtype];
+  flt_t Aij = ka->params.A[itype][jtype];
+  flt_t alphaij = ka->params.alpha[itype][jtype];
+  fvec vrcminij = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec vrcmaxij = fvec::set1(ka->params.rcmax[itype][jtype]);
+  fvec vQij = fvec::set1(ka->params.Q[itype][jtype]);
+  fvec vAij = fvec::set1(ka->params.A[itype][jtype]);
+  fvec malphaij = fvec::set1(-ka->params.alpha[itype][jtype]);
+  fvec c_1_0 = fvec::set1(1);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_TOL = fvec::set1(1e-9);
+  struct aut_frebo_data i_data, j_data;
+
+  fvec evdwl_vacc = fvec::setzero();
+  ivec vi = ivec::maskz_loadu(bvec::full(), i_buf);
+  int tmp;
+  ivec vj = ivec::maskz_loadu(bvec::full(), j_buf);
+  fvec x_i, y_i, z_i;
+  fvec x_j, y_j, z_j;
+  aut_loadatoms_vec_notype(x, vi, &x_i, &y_i, &z_i);
+  aut_loadatoms_vec_notype(x, vj, &x_j, &y_j, &z_j);
+  i_data.x_i = x_i;
+  i_data.y_i = y_i;
+  i_data.z_i = z_i;
+  i_data.x_j = x_j;
+  i_data.y_j = y_j;
+  i_data.z_j = z_j;
+  j_data.x_i = x_j;
+  j_data.y_i = y_j;
+  j_data.z_i = z_j;
+  j_data.x_j = x_i;
+  j_data.y_j = y_i;
+  j_data.z_j = z_i;
+  fvec delx = x_i -  x_j;
+  fvec dely = y_i -  y_j;
+  fvec delz = z_i -  z_j;
+  fvec rsq = delx *  delx +  dely *  dely +  delz *  delz;
+  fvec rij = fvec::sqrt(rsq);
+  fvec dwij;
+  fvec wij = aut_Sp_deriv(rij, vrcminij, vrcmaxij, &dwij);
+
+  fvec exp_alphar = fvec::exp(malphaij *  rij);
+  fvec Qij_over_rij = vQij /  rij;
+  fvec Qij_over_rsq = vQij /  rsq;
+  fvec VR_by_wij = ( c_1_0 +  Qij_over_rij) *  vAij *  exp_alphar;
+  fvec VR = wij * VR_by_wij;
+  fvec pre = wij *  vAij *  exp_alphar;
+  fvec dVRdi = pre * ( malphaij +  malphaij *  Qij_over_rij -  Qij_over_rsq);
+  dVRdi = dVRdi + VR_by_wij *  dwij;
+
+  fvec VA_by_wij = fvec::setzero();
+  fvec dVA = fvec::setzero();
+
+  int k;
+  for (k = 0; k < 3; k++) {
+    fvec mBIJc = fvec::set1(-ka->params.BIJc[itype][jtype][k]);
+    fvec mBetaij = fvec::set1(-ka->params.Beta[itype][jtype][k]);
+    fvec term = mBIJc *  fvec::exp(mBetaij *  rij);
+    VA_by_wij = VA_by_wij +  term;
+    dVA = dVA +  mBetaij * wij * term;
+  }
+
+  dVA = dVA +  dwij *  VA_by_wij;
+  fvec VA = wij * VA_by_wij;
+
+  bvec tol_check = fvec::cmplt(wij, c_TOL);
+  VA = fvec::mask_blend(tol_check, VA, fvec::setzero());
+  dVA = fvec::mask_blend(tol_check, dVA, fvec::setzero());
+  VR = fvec::mask_blend(tol_check, VR, fvec::setzero());
+  dVRdi = fvec::mask_blend(tol_check, dVRdi, fvec::setzero());
+
+  fvec nHi = fvec::gather(vi, ka->nH, sizeof(flt_t));
+  fvec nCi = fvec::gather(vi, ka->nC, sizeof(flt_t));
+  fvec nHj = fvec::gather(vj, ka->nH, sizeof(flt_t));
+  fvec nCj = fvec::gather(vj, ka->nC, sizeof(flt_t));
+  fvec Nij = (nHi +  nCi) -  wij;
+  fvec Nji = (nHj +  nCj) -  wij;
+  i_data.nHi = nHi;
+  i_data.nCi = nCi;
+  j_data.nHi = nHj;
+  j_data.nCi = nCj;
+  fvec fij[3], fji[3];
+  fij[0] = fvec::setzero(); fij[1] = fvec::setzero();
+  fij[2] = fvec::setzero();
+  fji[0] = fvec::setzero(); fji[1] = fvec::setzero();
+  fji[2] = fvec::setzero();
+
+  fvec NconjtmpI;
+  fvec pij = aut_frebo_pij_pd_2(
+      ka, &i_data, itype, jtype, vi, vj,
+      delx, dely, delz, rij, wij, VA, &NconjtmpI, fij);
+
+  if (i_data.buf_len < 0) goto exceed_limits;
+
+  fvec NconjtmpJ;
+  fvec rjix = fvec::setzero() -  delx;
+  fvec rjiy = fvec::setzero() -  dely;
+  fvec rjiz = fvec::setzero() -  delz;
+  fvec pji = aut_frebo_pij_pd_2(
+      ka, &j_data, jtype, itype, vj, vi,
+      rjix, rjiy, rjiz, rij, wij, VA, &NconjtmpJ, fji);
+  fij[0] = fij[0] -  fji[0];
+  fij[1] = fij[1] -  fji[1];
+  fij[2] = fij[2] -  fji[2];
+
+  if (j_data.buf_len < 0) goto exceed_limits;
+
+  if (torflag && itype == 0 && jtype == 0)
+    aut_torsion_vec(ka, &i_data, &j_data, vi, vj, wij, dwij);
+
+  fvec Nijconj = c_1_0 +  NconjtmpI *  NconjtmpI +  NconjtmpJ *  NconjtmpJ;
+  fvec dN3[3];
+  fvec pi_rc = aut_frebo_pi_rc_pd(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+  aut_frebo_N_spline_force(ka, &i_data, itype, jtype, vi, vj, VA, dN3[0], 
+			   dN3[2], NconjtmpI);
+  aut_frebo_N_spline_force(ka, &j_data, jtype, itype, vj, vi, VA, dN3[1], 
+			   dN3[2], NconjtmpJ);
+  fvec pi_dh = aut_frebo_pi_dh(ka, &i_data, &j_data, itype, jtype, vi, vj, 
+			       delx, dely, delz, rij, VA, Nij, Nji, Nijconj,
+			       NconjtmpI, NconjtmpJ, fij);
+
+  fvec bij = c_0_5 * ( pij +  pji) +  pi_rc +  pi_dh;
+  fvec dVAdi = bij *  dVA;
+  fvec fpair = (dVAdi +  dVRdi) *  fvec::recip(rij);
+  fvec result_f_j_x = fpair *  delx -  fij[0];
+  fvec result_f_j_y = fpair *  dely -  fij[1];
+  fvec result_f_j_z = fpair *  delz -  fij[2];
+  fvec result_f_i_x = fvec::setzero() -  result_f_j_x;
+  fvec result_f_i_y = fvec::setzero() -  result_f_j_y;
+  fvec result_f_i_z = fvec::setzero() -  result_f_j_z;
+  fvec evdwl = VR +  bij *  VA;
+  evdwl_vacc = evdwl_vacc +  evdwl;
+
+  aut_frebo_data_writeback(ka, &i_data);
+  aut_frebo_data_writeback(ka, &j_data);
+
+  flt_t fi_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fi_i_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t fj_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fj_j_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t evdwl_buf[fvec::VL] __attribute__((aligned(64)));
+
+  result_f_i_x = i_data.force_i_x +  result_f_i_x;
+  result_f_i_y = i_data.force_i_y +  result_f_i_y;
+  result_f_i_z = i_data.force_i_z +  result_f_i_z;
+  result_f_j_x = i_data.force_j_x +  result_f_j_x;
+  result_f_j_y = i_data.force_j_y +  result_f_j_y;
+  result_f_j_z = i_data.force_j_z +  result_f_j_z;
+
+  result_f_i_x = j_data.force_j_x +  result_f_i_x;
+  result_f_i_y = j_data.force_j_y +  result_f_i_y;
+  result_f_i_z = j_data.force_j_z +  result_f_i_z;
+  result_f_j_x = j_data.force_i_x +  result_f_j_x;
+  result_f_j_y = j_data.force_i_y +  result_f_j_y;
+  result_f_j_z = j_data.force_i_z +  result_f_j_z;
+
+  fvec::store(fi_x_buf, result_f_i_x);
+  fvec::store(fi_y_buf, result_f_i_y);
+  fvec::store(fi_z_buf, result_f_i_z);
+  ivec::store(fi_i_buf, vi);
+  fvec::store(fj_x_buf, result_f_j_x);
+  fvec::store(fj_y_buf, result_f_j_y);
+  fvec::store(fj_z_buf, result_f_j_z);
+  ivec::store(fj_j_buf, vj);
+  fvec::store(evdwl_buf, evdwl);
+
+  int lane;
+  for (lane = 0; lane < fvec::VL; lane++) {
+    int ii = fi_i_buf[lane];
+    result_f[ii].x += fi_x_buf[lane];
+    result_f[ii].y += fi_y_buf[lane];
+    result_f[ii].z += fi_z_buf[lane];
+    result_f[ii].w += 0.5 * evdwl_buf[lane];
+    int jj = fj_j_buf[lane];
+    result_f[jj].x += fj_x_buf[lane];
+    result_f[jj].y += fj_y_buf[lane];
+    result_f[jj].z += fj_z_buf[lane];
+    result_f[jj].w += 0.5 * evdwl_buf[lane];
+  }
+  ka->result_eng += fvec::reduce_add(evdwl_vacc);
+  return;
+ }
+exceed_limits:
+  for (int l = 0; l < fvec::VL; l++) {
+    int i = i_buf[l];
+    int j = j_buf[l];
+    ref_frebo_single_interaction(ka, i, j);
+    if (torflag && itype == 0 && jtype == 0) 
+      ref_torsion_single_interaction(ka, i, j);
+  }
+}
+
+/*
+ Orders the interactions by itype and jtype and passes chunks to the above 
+ method.
+*/
+static void aut_frebo(KernelArgsAIREBOT * ka, int torflag) {
+  AtomAIREBOT * _noalias x = ka->x;
+  tagint * _noalias tag = ka->tag;
+  int * _noalias map = ka->map;
+  int i_buf[2][2][fvec::VL];
+  int j_buf[2][2][fvec::VL];
+  int n_buf[2][2] = {0};
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    tagint itag = tag[i];
+    int itype = map[x[i].w];
+    flt_t x_i = x[i].x;
+    flt_t y_i = x[i].y;
+    flt_t z_i = x[i].z;
+    int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+    int jnum = ka->neigh_rebo.num[i];
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = neighs[jj];
+      tagint jtag = tag[j];
+      if (itag > jtag) {
+        if (((itag + jtag) & 1) == 0)
+          continue;
+      } else if (itag < jtag) {
+        if (((itag + jtag) & 1) == 1)
+          continue;
+      } else {
+        if (x[j].z < z_i)
+          continue;
+        if (x[j].z == z_i && x[j].y < y_i)
+          continue;
+        if (x[j].z == z_i && x[j].y == y_i && x[j].x < x_i)
+          continue;
+      }
+      int jtype = map[x[j].w];
+      int ins = n_buf[itype][jtype];
+      i_buf[itype][jtype][ins] = i;
+      j_buf[itype][jtype][ins] = j;
+      n_buf[itype][jtype] += 1;
+      if (n_buf[itype][jtype] == fvec::VL) {
+        aut_frebo_batch_of_kind(ka, torflag, itype, jtype,
+            i_buf[itype][jtype], j_buf[itype][jtype]);
+        n_buf[itype][jtype] = 0;
+      }
+    }
+  }
+  for (int itype = 0; itype < 2; itype++) {
+    for (int jtype = 0; jtype < 2; jtype++) {
+      for (int l = 0; l < n_buf[itype][jtype]; l++) {
+        int i = i_buf[itype][jtype][l];
+        int j = j_buf[itype][jtype][l];
+        ref_frebo_single_interaction(ka, i, j);
+        if (torflag && itype == 0 && jtype == 0) 
+	  ref_torsion_single_interaction(ka, i, j);
+      }
+    }
+  }
+}
+
+/*
+ * Apply paths in scalar fashion, not crucial for performance.
+ */
+static void aut_airebo_lj_force_path(KernelArgsAIREBOT * ka, 
+   bvec mask, fvec dC, LennardJonesPathAIREBOT path[fvec::VL]) {
+  for (int i = 0; i < fvec::VL; i++) {
+    if (bvec::test_at(mask, i)) {
+      ref_lennard_jones_force_path(ka, fvec::at(dC, i), &path[i]);
+    }
+  }
+}
+
+/*
+ * Hash-Map for efficient calculation of C_ij.
+ * Can have up to ITEMS entries with associated paths, as well as
+ * 1024 entries. Open addressing, invalidation by using a different i.
+ * Only needs to be reset once per timestep.
+ */
+static const int OPT_TEST_PATH_SIZE = 1024;
+static const int OPT_TEST_PATH_ITEMS = 128;
+struct aut_airebo_lj_test_path_result_data {
+  LennardJonesPathAIREBOT testpath[OPT_TEST_PATH_ITEMS];
+  int i[OPT_TEST_PATH_SIZE];
+  int j[OPT_TEST_PATH_SIZE];
+  flt_t cij[OPT_TEST_PATH_SIZE];
+  int testpath_idx[OPT_TEST_PATH_SIZE];
+};
+static const unsigned int OPT_TEST_PATH_HASH = 2654435761;
+
+static int aut_lj_tap_hash_fn(int j, int attempt) {
+  uint32_t result = j;
+  result *= (uint32_t) OPT_TEST_PATH_HASH;
+  result += (uint32_t) attempt;
+  result %= (uint32_t) OPT_TEST_PATH_SIZE;
+  return result;
+}
+
+static ivec aut_airebo_lj_tap_hash_fn_vec(ivec val, ivec attempt) {
+  const ivec golden = ivec::set1(OPT_TEST_PATH_HASH);
+  const ivec mask = ivec::set1(OPT_TEST_PATH_SIZE - 1);
+  ivec a = ivec::mullo(golden, val);
+  ivec b = a +  attempt;
+  ivec c = ivec::the_and(b, mask);
+  return c;
+}
+
+/*
+ * Enter all those (potential) neighbors of i (including 2nd and 3rd degree) 
+ * into the hash-map. There is no good way to vectorize this, and it does not 
+ * seem time-critical.
+ */
+static bool aut_airebo_lj_test_all_paths(KernelArgsAIREBOT * ka, 
+    int i, struct aut_airebo_lj_test_path_result_data * result) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  flt_t (*rcmin)[2] = &ka->params.rcmin[0];
+  flt_t (*rcmax)[2] = &ka->params.rcmax[0];
+  flt_t rcminsq[2][2];
+  rcminsq[0][0] = rcmin[0][0] * rcmin[0][0];
+  rcminsq[0][1] = rcmin[0][1] * rcmin[0][1];
+  rcminsq[1][0] = rcmin[1][0] * rcmin[1][0];
+  rcminsq[1][1] = rcmin[1][1] * rcmin[1][1];
+  int * neighs_i = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]];
+  int itype = map[x[i].w];
+  int path_insert_pos = 0;
+  for (int jj = 0; jj < ka->neigh_rebo.num[i]; jj++) {
+    int j = neighs_i[jj];
+    int jtype = map[x[j].w];
+    flt_t dijx = x[j].x - x[i].x;
+    flt_t dijy = x[j].y - x[i].y;
+    flt_t dijz = x[j].z - x[i].z;
+    flt_t rijsq = dijx * dijx + dijy * dijy + dijz * dijz;
+    flt_t wj = 1, dwj = 0;
+    flt_t rij = 0;
+    if (rijsq >= rcminsq[itype][jtype]) {
+      rij = overloaded::sqrt(rijsq);
+      wj = Sp(rij, rcmin[itype][jtype], rcmax[itype][jtype], &dwj);
+    }
+    int attempt = 0;
+    int start_hash_slot = aut_lj_tap_hash_fn(j, attempt);
+    int hash_slot = start_hash_slot;
+    while (result->i[hash_slot] == i && result->j[hash_slot] != j && 
+	   attempt < OPT_TEST_PATH_SIZE) {
+      hash_slot = aut_lj_tap_hash_fn(j, ++attempt);
+    }
+    if (attempt >= OPT_TEST_PATH_SIZE) goto exceed_limits;
+    bool init_slot = result->i[hash_slot] != i;
+    if (init_slot || (1 - wj < result->cij[hash_slot])) {
+      result->i[hash_slot] = i;
+      result->j[hash_slot] = j;
+      result->cij[hash_slot] = 1 - wj;
+      if (wj != 1.0) {
+        if (path_insert_pos >= OPT_TEST_PATH_ITEMS) goto exceed_limits;
+        result->testpath_idx[hash_slot] = path_insert_pos;
+        LennardJonesPathAIREBOT *path = 
+	  &result->testpath[path_insert_pos++];
+        path->num = 2;
+        path->del[0].x = dijx;
+        path->del[0].y = dijy;
+        path->del[0].z = dijz;
+        if (rij == 0) rij = sqrt(rijsq);
+        path->r[0] = rij;
+        path->w[0] = wj;
+        path->dw[0] = dwj;
+        path->idx[0] = i;
+        path->idx[1] = j;
+      }
+    }
+    int * neighs_j = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[j]];
+    for (int kk = 0; kk < ka->neigh_rebo.num[j]; kk++) {
+      int k = neighs_j[kk];
+      if (k == i) continue;
+      int ktype = map[x[k].w];
+      flt_t djkx = x[k].x - x[j].x;
+      flt_t djky = x[k].y - x[j].y;
+      flt_t djkz = x[k].z - x[j].z;
+      flt_t rjksq = djkx * djkx + djky * djky + djkz * djkz;
+      flt_t wk = 1, dwk = 0;
+      flt_t rjk = 0;
+      if (rjksq >= rcminsq[jtype][ktype]) {
+        rjk = overloaded::sqrt(rjksq);
+        wk = Sp(rjk, rcmin[jtype][ktype], rcmax[jtype][ktype], &dwk);
+      }
+      int attempt = 0;
+      int start_hash_slot = aut_lj_tap_hash_fn(k, attempt);
+      int hash_slot = start_hash_slot;
+      while (result->i[hash_slot] == i && result->j[hash_slot] != k && 
+	     attempt < OPT_TEST_PATH_SIZE) {
+        hash_slot = aut_lj_tap_hash_fn(k, ++attempt);
+      }
+      if (attempt >= OPT_TEST_PATH_SIZE) goto exceed_limits;
+      bool init_slot = result->i[hash_slot] != i;
+      if (init_slot || (1 - wj * wk < result->cij[hash_slot])) {
+        result->i[hash_slot] = i;
+        result->j[hash_slot] = k;
+        result->cij[hash_slot] = 1 - wj * wk;
+        if (wj * wk != 1.0) {
+          if (path_insert_pos >= OPT_TEST_PATH_ITEMS) goto exceed_limits;
+          result->testpath_idx[hash_slot] = path_insert_pos;
+          LennardJonesPathAIREBOT *path = 
+	    &result->testpath[path_insert_pos++];
+          path->num = 3;
+          path->del[0].x = dijx;
+          path->del[0].y = dijy;
+          path->del[0].z = dijz;
+          if (rij == 0) rij = sqrt(rijsq);
+          path->r[0] = rij;
+          path->del[1].x = djkx;
+          path->del[1].y = djky;
+          path->del[1].z = djkz;
+          if (rjk == 0) rjk = sqrt(rjksq);
+          path->r[1] = rjk;
+          path->w[0] = wj;
+          path->dw[0] = dwj;
+          path->w[1] = wk;
+          path->dw[1] = dwk;
+          path->idx[0] = i;
+          path->idx[1] = j;
+          path->idx[2] = k;
+        }
+      }
+      int * neighs_k = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[k]];
+      for (int ll = 0; ll < ka->neigh_rebo.num[k]; ll++) {
+        int l = neighs_k[ll];
+        if ((l == i) || (l == j)) continue;
+        int ltype = map[x[l].w];
+        flt_t dklx = x[l].x - x[k].x;
+        flt_t dkly = x[l].y - x[k].y;
+        flt_t dklz = x[l].z - x[k].z;
+        flt_t rklsq = dklx * dklx + dkly * dkly + dklz * dklz;
+        flt_t wl = 1, dwl = 0;
+        flt_t rkl = 0;
+        if (rklsq >= rcminsq[ktype][ltype]) {
+          rkl = overloaded::sqrt(rklsq);
+          wl = Sp(rkl, rcmin[ktype][ltype], rcmax[ktype][ltype], &dwl);
+        }
+        int attempt = 0;
+        int start_hash_slot = aut_lj_tap_hash_fn(l, attempt);
+        int hash_slot = start_hash_slot;
+        while (result->i[hash_slot] == i && result->j[hash_slot] != l && 
+	       attempt < OPT_TEST_PATH_SIZE) {
+          hash_slot = aut_lj_tap_hash_fn(l, ++attempt);
+        }
+        if (attempt >= OPT_TEST_PATH_SIZE) goto exceed_limits;
+        bool init_slot = result->i[hash_slot] != i;
+        if (init_slot || (1 - wj * wk * wl < result->cij[hash_slot])) {
+          result->i[hash_slot] = i;
+          result->j[hash_slot] = l;
+          result->cij[hash_slot] = 1 - wj * wk * wl;
+          if (wj * wk * wl != 1.0) {
+            if (path_insert_pos >= OPT_TEST_PATH_ITEMS) goto exceed_limits;
+            result->testpath_idx[hash_slot] = path_insert_pos;
+            LennardJonesPathAIREBOT *path = 
+	      &result->testpath[path_insert_pos++];
+            path->num = 4;
+            path->del[0].x = dijx;
+            path->del[0].y = dijy;
+            path->del[0].z = dijz;
+            if (rij == 0) rij = sqrt(rijsq);
+            path->r[0] = rij;
+            path->del[1].x = djkx;
+            path->del[1].y = djky;
+            path->del[1].z = djkz;
+            if (rjk == 0) rjk = sqrt(rjksq);
+            path->r[1] = rjk;
+            path->del[2].x = dklx;
+            path->del[2].y = dkly;
+            path->del[2].z = dklz;
+            if (rkl == 0) rkl = sqrt(rklsq);
+            path->r[2] = rkl;
+            path->w[0] = wj;
+            path->dw[0] = dwj;
+            path->w[1] = wk;
+            path->dw[1] = dwk;
+            path->w[2] = wl;
+            path->dw[2] = dwl;
+            path->idx[0] = i;
+            path->idx[1] = j;
+            path->idx[2] = k;
+            path->idx[3] = l;
+          }
+        }
+      }
+    }
+  }
+  return true;
+exceed_limits:
+  return false;
+}
+
+/*
+ * Attempt to look up an element in the hash-map.
+ */
+static fvec aut_airebo_lj_tap_test_path(KernelArgsAIREBOT * ka, 
+  struct aut_airebo_lj_test_path_result_data * test_path_result,
+  bvec need_search, ivec i_bc, ivec j, 
+  LennardJonesPathAIREBOT path[fvec::VL]
+) {
+  const ivec c_i1 = ivec::set1(1);
+  fvec cij = fvec::set1(1.0);
+  // first round: hash all j
+  // lookup i/j in hash list.
+  // if i matches and j matches: congrats
+  // if i matches and j does not: look up attempts
+  // if attempts > current_attempts:
+  //   do another round of hashing
+  // for all those found:
+
+  //   fill in the path
+  // -----------------------------------------------
+  // find all the correct hash slots, and a mask of where found.
+  ivec attempt = ivec::setzero();
+  ivec hash_slot = aut_airebo_lj_tap_hash_fn_vec(j, attempt);
+  ivec lookup_i = ivec::mask_gather(ivec::undefined(), need_search, hash_slot,
+      &test_path_result->i[0], sizeof(int));
+  bvec correct_i = ivec::mask_cmpeq(need_search, lookup_i, i_bc);
+  ivec lookup_j = ivec::mask_gather(ivec::undefined(), correct_i, hash_slot,
+      &test_path_result->j[0], sizeof(int));
+  bvec found_items = ivec::mask_cmpeq(correct_i, lookup_j, j);
+  bvec another_attempt = correct_i & ~ found_items;
+  while (bvec::test_any_set(another_attempt)) {
+    attempt = ivec::mask_add(attempt, another_attempt, attempt, c_i1);
+    hash_slot = aut_airebo_lj_tap_hash_fn_vec(j, attempt);
+    ivec lookup_i_2 = ivec::mask_gather(lookup_i, another_attempt, hash_slot,
+        &test_path_result->i[0], sizeof(int));
+    lookup_i = lookup_i_2;
+    correct_i = ivec::mask_cmpeq(need_search, lookup_i, i_bc);
+    lookup_j = ivec::mask_gather(lookup_j, another_attempt, hash_slot,
+        &test_path_result->j[0], sizeof(int));
+    found_items = ivec::mask_cmpeq(correct_i, lookup_j, j);
+    another_attempt = correct_i & ~ found_items;
+  }
+  cij = fvec::mask_gather(cij, found_items, hash_slot, 
+			  &test_path_result->cij[0], sizeof(flt_t));
+  bvec need_testpath = fvec::mask_cmplt(found_items, fvec::setzero(), cij);
+  if (bvec::test_any_set(need_testpath)) {
+    for (int i = 0; i < fvec::VL; i++) {
+      if (bvec::test_at(need_testpath, i)) {
+        int testpath_idx = 
+          test_path_result->testpath_idx[ivec::at(hash_slot, i)];
+        path[i] = test_path_result->testpath[testpath_idx];
+      }
+    }
+  }
+  return cij;
+}
+
+/*
+ * This function calculates the Lennard-Jones interaciton for those
+ * elements that require a bond-order calculation.
+ * It is similarly structured as the aut_frebo_batch_of_kind function.
+ * The forces due to bondorders are calculated speculatively and later
+ * updated with the correct outer derivative.
+ */
+template
+static void aut_lj_with_bo(
+    KernelArgsAIREBOT * ka,
+    int itype, int jtype,
+    ivec i, ivec j,
+    fvec cij, LennardJonesPathAIREBOT testpath[fvec::VL]
+) {
+ { // jump-scope for exceed_limits
+  AtomAIREBOT * _noalias x = ka->x;
+  ResultForceT * result_f = ka->result_f;
+
+  ivec c_i4 = ivec::set1(4);
+  fvec c_1_0 = fvec::set1(1.0);
+  fvec c_2_0 = fvec::set1(2.0);
+  fvec c_0_5 = fvec::set1(0.5);
+
+  fvec x_i, y_i, z_i;
+  aut_loadatoms_vec_notype(x, i, &x_i, &y_i, &z_i);
+  fvec x_j, y_j, z_j;
+  aut_loadatoms_vec_notype(x, j, &x_j, &y_j, &z_j);
+  fvec delx = x_i -  x_j;
+  fvec dely = y_i -  y_j;
+  fvec delz = z_i -  z_j;
+  fvec rsq = delx *  delx +  dely *  dely +  delz *  delz;
+
+  fvec rij = fvec::sqrt(rsq);
+  bvec need_path_force = fvec::cmplt(cij, c_1_0);
+  flt_t sigcut = ka->params.sigcut;
+  flt_t sigmin = ka->params.sigmin;
+  flt_t sigma = ka->params.sigma[itype][jtype];
+  flt_t rljmax = sigcut * sigma;
+  flt_t rljmin = sigmin * sigma;
+  fvec p_rljmin = fvec::set1(rljmin);
+  fvec p_rljmax = fvec::set1(rljmax);
+
+  fvec dslw, slw = aut_Sp2_deriv(rij, p_rljmin, p_rljmax, &dslw);
+
+  fvec p_lj1 = fvec::set1(ka->params.lj1[itype][jtype]);
+  fvec p_lj2 = fvec::set1(ka->params.lj2[itype][jtype]);
+  fvec p_lj3 = fvec::set1(ka->params.lj3[itype][jtype]);
+  fvec p_lj4 = fvec::set1(ka->params.lj4[itype][jtype]);
+
+  fvec r2inv = fvec::recip(rsq);
+
+  fvec vdw, dvdw;
+  if (MORSEFLAG) {
+    fvec exr = fvec::exp(fvec::setzero() - rij * p_lj4);
+    vdw = p_lj1 * exr * (p_lj2 * exr - c_2_0);
+    dvdw = p_lj3 * exr * (c_1_0 - p_lj2 * exr);
+  } else {
+    fvec r6inv = r2inv *  r2inv *  r2inv;
+
+    vdw = r6inv * ( p_lj3 *  r6inv -  p_lj4);
+    fvec r7inv = r6inv *  rij *  r2inv;
+    dvdw = r7inv * ( p_lj2 -  p_lj1 *  r6inv);
+  }
+
+  fvec VLJ = vdw *  slw;
+  fvec dVLJ = dvdw *  slw +  vdw *  dslw;
+
+  fvec p_rcLJmin = fvec::set1(ka->params.rcLJmin[itype][jtype]);
+  fvec p_rcLJmax = fvec::set1(ka->params.rcLJmax[itype][jtype]);
+  fvec dStr, Str = aut_Sp2_deriv(rij, p_rcLJmin, p_rcLJmax, &dStr);
+  fvec VA = cij *  VLJ *  Str;
+
+  fvec fij[3], fji[3];
+  fij[0] = fvec::setzero(); fij[1] = fvec::setzero();
+  fij[2] = fvec::setzero();
+  fji[0] = fvec::setzero(); fji[1] = fvec::setzero();
+  fji[2] = fvec::setzero();
+
+  ivec vi = i;
+  ivec vj = j;
+
+  struct aut_frebo_data i_data, j_data;
+  i_data.x_i = x_i;
+  i_data.y_i = y_i;
+  i_data.z_i = z_i;
+  i_data.x_j = x_j;
+  i_data.y_j = y_j;
+  i_data.z_j = z_j;
+  j_data.x_i = x_j;
+  j_data.y_i = y_j;
+  j_data.z_i = z_j;
+  j_data.x_j = x_i;
+  j_data.y_j = y_i;
+  j_data.z_j = z_i;
+
+  fvec p_rcmin = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec p_rcmax = fvec::set1(ka->params.rcmax[itype][jtype]);
+  fvec dwij;
+  fvec wij = aut_Sp_deriv(rij, p_rcmin, p_rcmax, &dwij);
+
+  fvec nHi = fvec::gather(vi, ka->nH, sizeof(flt_t));
+  fvec nCi = fvec::gather(vi, ka->nC, sizeof(flt_t));
+  fvec nHj = fvec::gather(vj, ka->nH, sizeof(flt_t));
+  fvec nCj = fvec::gather(vj, ka->nC, sizeof(flt_t));
+  fvec Nij = nHi +  nCi -  wij;
+  fvec Nji = nHj +  nCj -  wij;
+  i_data.nHi = nHi;
+  i_data.nCi = nCi;
+  j_data.nHi = nHj;
+  j_data.nCi = nCj;
+
+  fvec the_r = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec scale = the_r / rij;
+
+  fvec NconjtmpI;
+  fvec pij = aut_frebo_pij_pd_2(ka, &i_data, itype, jtype, vi, vj, 
+				delx * scale, dely * scale, delz * scale, 
+				the_r, wij, VA, &NconjtmpI, fij);
+
+  if (i_data.buf_len < 0) goto exceed_limits;
+
+  fvec NconjtmpJ;
+  fvec rjix = fvec::setzero() -  delx;
+  fvec rjiy = fvec::setzero() -  dely;
+  fvec rjiz = fvec::setzero() -  delz;
+  fvec pji = aut_frebo_pij_pd_2(ka, &j_data, jtype, itype, vj, vi, 
+				rjix * scale, rjiy * scale, rjiz * scale, 
+				the_r, wij, VA, &NconjtmpJ, fji);
+  fij[0] = fij[0] -  fji[0];
+  fij[1] = fij[1] -  fji[1];
+  fij[2] = fij[2] -  fji[2];
+
+  if (j_data.buf_len < 0) goto exceed_limits;
+
+  fvec Nijconj = c_1_0 +  NconjtmpI *  NconjtmpI +  NconjtmpJ *  NconjtmpJ;
+  fvec dN3[3];
+  fvec pi_rc = aut_frebo_pi_rc_pd(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+
+  fvec c_TOL = fvec::set1(TOL);
+  fvec dN3_dh[3];
+  fvec Tij = aut_frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, &dN3_dh[0]);
+  bvec TijgtTOLmask = fvec::cmpnle(fvec::abs(Tij), c_TOL);
+  fvec sum_omega = fvec::setzero();
+  if (bvec::test_any_set(TijgtTOLmask)) {
+    sum_omega = aut_frebo_sum_omega(
+        ka, &i_data, &j_data, itype, jtype, vi, vj,
+        delx * scale, dely * scale, delz * scale, the_r, VA *  Tij, fij);
+    sum_omega = fvec::mask_blend(TijgtTOLmask, fvec::setzero(), sum_omega);
+  }
+  fvec pi_dh = Tij *  sum_omega;
+
+  fvec bij = c_0_5 * ( pij +  pji) + pi_rc +  pi_dh;
+
+  fvec p_bLJmin = fvec::set1(ka->params.bLJmin[itype][jtype]);
+  fvec p_bLJmax = fvec::set1(ka->params.bLJmax[itype][jtype]);
+  fvec dStb, Stb = aut_Sp2_deriv(bij, p_bLJmin, p_bLJmax, &dStb);
+
+  bvec need_bo_deriv = fvec::cmpneq(dStb, fvec::setzero());
+  // fix up j_data, i_data, fij:
+  // multiply each by dStb
+  if (bvec::test_any_set(need_bo_deriv)) {
+    i_data.force_i_x = dStb * i_data.force_i_x;
+    i_data.force_i_y = dStb * i_data.force_i_y;
+    i_data.force_i_z = dStb * i_data.force_i_z;
+    i_data.force_j_x = dStb * i_data.force_j_x;
+    i_data.force_j_y = dStb * i_data.force_j_y;
+    i_data.force_j_z = dStb * i_data.force_j_z;
+    j_data.force_i_x = dStb * j_data.force_i_x;
+    j_data.force_i_y = dStb * j_data.force_i_y;
+    j_data.force_i_z = dStb * j_data.force_i_z;
+    j_data.force_j_x = dStb * j_data.force_j_x;
+    j_data.force_j_y = dStb * j_data.force_j_y;
+    j_data.force_j_z = dStb * j_data.force_j_z;
+    for (int k = 0; k < i_data.buf_len; k++) {
+      i_data.force_k_x_buf[k] = dStb * i_data.force_k_x_buf[k];
+      i_data.force_k_y_buf[k] = dStb * i_data.force_k_y_buf[k];
+      i_data.force_k_z_buf[k] = dStb * i_data.force_k_z_buf[k];
+    }
+    for (int k = 0; k < j_data.buf_len; k++) {
+      j_data.force_k_x_buf[k] = dStb * j_data.force_k_x_buf[k];
+      j_data.force_k_y_buf[k] = dStb * j_data.force_k_y_buf[k];
+      j_data.force_k_z_buf[k] = dStb * j_data.force_k_z_buf[k];
+    }
+    fvec fijc[3];
+    fijc[0] = dStb * fij[0];
+    fijc[1] = dStb * fij[1];
+    fijc[2] = dStb * fij[2];
+    fij[0] = scale * (fijc[0] - (delx * delx * fijc[0] + dely * delx * 
+				 fijc[1] + delz * delx * fijc[2]) / rsq);
+    fij[1] = scale * (fijc[1] - (delx * dely * fijc[0] + dely * dely * 
+				 fijc[1] + delz * dely * fijc[2]) / rsq);
+    fij[2] = scale * (fijc[2] - (delx * delz * fijc[0] + dely * delz * 
+				 fijc[1] + delz * delz * fijc[2]) / rsq);
+
+    aut_frebo_N_spline_force(ka, &i_data, itype, jtype, vi, vj, dStb * VA, 
+			     dN3[0], dN3[2], NconjtmpI);
+    aut_frebo_N_spline_force(ka, &j_data, jtype, itype, vj, vi, dStb * VA, 
+			     dN3[1], dN3[2], NconjtmpJ);
+    if (bvec::test_any_set(TijgtTOLmask)) {
+      aut_frebo_N_spline_force(ka, &i_data, itype, jtype, vi, vj, 
+			       dStb * VA * sum_omega, dN3_dh[0], dN3_dh[2], 
+			       NconjtmpI);
+      aut_frebo_N_spline_force(ka, &j_data, jtype, itype, vj, vi, 
+			       dStb * VA * sum_omega, dN3_dh[1], dN3_dh[2], 
+			       NconjtmpJ);
+    }
+
+    aut_frebo_data_writeback(ka, &i_data);
+    aut_frebo_data_writeback(ka, &j_data);
+  } else {
+    fij[0] = fvec::setzero();
+    fij[1] = fvec::setzero();
+    fij[2] = fvec::setzero();
+  }
+
+  fvec fpdVLJ = cij *  dVLJ * ( c_1_0 +  Str * ( Stb -  c_1_0));
+  fvec fpdStr = dStr *  cij * ( Stb *  VLJ -  VLJ);
+  fvec fpair = r2inv *  rij * ( fvec::setzero() - ( fpdVLJ +  fpdStr));
+  fvec evdwl = VA *  Stb +  cij *  VLJ * ( c_1_0 -  Str);
+
+  fvec result_f_i_x = fpair *  delx +  fij[0];
+  fvec result_f_i_y = fpair *  dely +  fij[1];
+  fvec result_f_i_z = fpair *  delz +  fij[2];
+  fvec result_f_j_x = fvec::setzero() -  result_f_i_x;
+  fvec result_f_j_y = fvec::setzero() -  result_f_i_y;
+  fvec result_f_j_z = fvec::setzero() -  result_f_i_z;
+
+  flt_t fi_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fi_i_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t fj_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fj_j_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t evdwl_buf[fvec::VL] __attribute__((aligned(64)));
+
+  if (bvec::test_any_set(need_bo_deriv)) {
+    result_f_i_x = i_data.force_i_x +  result_f_i_x;
+    result_f_i_y = i_data.force_i_y +  result_f_i_y;
+    result_f_i_z = i_data.force_i_z +  result_f_i_z;
+    result_f_j_x = i_data.force_j_x +  result_f_j_x;
+    result_f_j_y = i_data.force_j_y +  result_f_j_y;
+    result_f_j_z = i_data.force_j_z +  result_f_j_z;
+
+    result_f_i_x = j_data.force_j_x +  result_f_i_x;
+    result_f_i_y = j_data.force_j_y +  result_f_i_y;
+    result_f_i_z = j_data.force_j_z +  result_f_i_z;
+    result_f_j_x = j_data.force_i_x +  result_f_j_x;
+    result_f_j_y = j_data.force_i_y +  result_f_j_y;
+    result_f_j_z = j_data.force_i_z +  result_f_j_z;
+  }
+
+  fvec::store(fi_x_buf, result_f_i_x);
+  fvec::store(fi_y_buf, result_f_i_y);
+  fvec::store(fi_z_buf, result_f_i_z);
+  ivec::store(fi_i_buf, vi);
+  fvec::store(fj_x_buf, result_f_j_x);
+  fvec::store(fj_y_buf, result_f_j_y);
+  fvec::store(fj_z_buf, result_f_j_z);
+  ivec::store(fj_j_buf, vj);
+  fvec::store(evdwl_buf, evdwl);
+
+  int lane;
+  for (lane = 0; lane < fvec::VL; lane++) {
+    int ii = fi_i_buf[lane];
+    result_f[ii].x += fi_x_buf[lane];
+    result_f[ii].y += fi_y_buf[lane];
+    result_f[ii].z += fi_z_buf[lane];
+    result_f[ii].w += 0.5 * evdwl_buf[lane];
+    int jj = fj_j_buf[lane];
+    result_f[jj].x += fj_x_buf[lane];
+    result_f[jj].y += fj_y_buf[lane];
+    result_f[jj].z += fj_z_buf[lane];
+    result_f[jj].w += 0.5 * evdwl_buf[lane];
+  }
+  ka->result_eng += fvec::reduce_add(evdwl);
+
+  if (bvec::test_any_set(need_path_force)) {
+    fvec dC = VLJ * ( Str *  Stb +  c_1_0 -  Str);
+    aut_airebo_lj_force_path(ka, need_path_force, dC, testpath);
+  }
+  return;
+ }
+exceed_limits:
+  for (int l = 0; l < fvec::VL; l++) {
+    ref_lennard_jones_single_interaction(ka, ivec::at(i, l), ivec::at(j, l), 
+					 MORSEFLAG);
+  }
+  return;
+}
+
+/*
+ * Calculate the lennard-jones interaction.
+ * Uses the above hash-map, and outlines the calculation if the bondorder is
+ *  needed.
+ * Agressively compresses to get the most values calculated.
+ */
+template
+static void aut_lennard_jones(KernelArgsAIREBOT * ka) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+  ivec c_i1 = ivec::set1(1);
+  ivec c_i4 = ivec::set1(4);
+  fvec c_1_0 = fvec::set1(1.0);
+  fvec c_2_0 = fvec::set1(2.0);
+  fvec c_0_0 = fvec::set1(0.0);
+  int map_i_scalar = 0;
+  {
+    int i;
+    for (i = 1; i < ka->num_types; i++) {
+      if (ka->map[i])
+        map_i_scalar |= (1 << i);
+    }
+  }
+  ivec map_i = ivec::set1(map_i_scalar);
+  fvec result_eng = fvec::setzero();
+
+  struct aut_airebo_lj_test_path_result_data test_path_result;
+  for (int i = 0; i < OPT_TEST_PATH_SIZE; i++) {
+    test_path_result.i[i] = -1;
+  }
+
+  ivec i_bo[2][2];
+  ivec j_bo[2][2];
+  fvec cij_bo[2][2];
+  LennardJonesPathAIREBOT testpath_bo[2][2][fvec::VL];
+  int num_bo[2][2] = {0};
+
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    int itype = map[x[i].w];
+    fvec x_i = fvec::set1(x[i].x);
+    fvec y_i = fvec::set1(x[i].y);
+    fvec z_i = fvec::set1(x[i].z);
+    ivec i_bc = ivec::set1(i);
+
+    fvec cutljsq0 = fvec::set1(ka->params.cutljsq[itype][0]);
+    fvec cutljsq1 = fvec::set1(ka->params.cutljsq[itype][1]);
+    fvec p_rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+    fvec p_rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+    flt_t sigcut = ka->params.sigcut;
+    flt_t sigmin = ka->params.sigmin;
+    flt_t sigma0 = ka->params.sigma[itype][0];
+    flt_t rljmax0 = sigcut * sigma0;
+    flt_t rljmin0 = sigmin * sigma0;
+    flt_t sigma1 = ka->params.sigma[itype][1];
+    flt_t rljmax1 = sigcut * sigma1;
+    flt_t rljmin1 = sigmin * sigma1;
+    fvec p_rljmax0 = fvec::set1(rljmax0);
+    fvec p_rljmax1 = fvec::set1(rljmax1);
+    fvec p_rljmin0 = fvec::set1(rljmin0);
+    fvec p_rljmin1 = fvec::set1(rljmin1);
+    fvec p_rcLJmax0 = fvec::set1(ka->params.rcLJmax[itype][0]);
+    fvec p_rcLJmax1 = fvec::set1(ka->params.rcLJmax[itype][1]);
+    fvec p_rcLJmin0 = fvec::set1(ka->params.rcLJmin[itype][0]);
+    fvec p_rcLJmin1 = fvec::set1(ka->params.rcLJmin[itype][1]);
+    fvec p_lj10 = fvec::set1(ka->params.lj1[itype][0]);
+    fvec p_lj11 = fvec::set1(ka->params.lj1[itype][1]);
+    fvec p_lj20 = fvec::set1(ka->params.lj2[itype][0]);
+    fvec p_lj21 = fvec::set1(ka->params.lj2[itype][1]);
+    fvec p_lj30 = fvec::set1(ka->params.lj3[itype][0]);
+    fvec p_lj31 = fvec::set1(ka->params.lj3[itype][1]);
+    fvec p_lj40 = fvec::set1(ka->params.lj4[itype][0]);
+    fvec p_lj41 = fvec::set1(ka->params.lj4[itype][1]);
+
+    int * neighs = ka->neigh_lmp.entries + ka->neigh_lmp.offset[i];
+    int jnum = ka->neigh_lmp.num_half[i];
+
+    bool tap_success = aut_airebo_lj_test_all_paths(ka, i, &test_path_result);
+    if (! tap_success) {
+      for (int jj = 0; jj < jnum; jj++) {
+        ref_lennard_jones_single_interaction(ka, i, neighs[jj], MORSEFLAG);
+      }
+      continue;
+    }
+
+    ivec j_2;
+    fvec delx_2, dely_2, delz_2, rsq_2;
+    bvec jtype_mask_2;
+    int num_2 = 0;
+
+    fvec result_f_i_x = fvec::setzero();
+    fvec result_f_i_y = fvec::setzero();
+    fvec result_f_i_z = fvec::setzero();
+
+    int jj = 0;
+    bool rest_j = jj < jnum;
+    bool rest_2 = fvec::fast_compress();
+    #pragma forceinline recursive
+    while (rest_j || rest_2) {
+      fvec delx, dely, delz, rsq;
+      bvec jtype_mask, within_cutoff;
+      ivec j;
+      if (rest_j) {
+        bvec mask_0 = bvec::full();
+	//0xFF >> (8 - (jnum - jj));
+        if (jj + (fvec::VL - 1) >= jnum) mask_0 = bvec::only(jnum - jj);
+        j = ivec::maskz_loadu(mask_0, &neighs[jj]);
+        fvec x_j, y_j, z_j;
+        aut_loadatoms_vec(x, j, &x_j, &y_j, &z_j, &jtype_mask, map, map_i, 
+			  c_i1);
+        fvec::gather_prefetch0(ivec::mullo(c_i4, 
+	  ivec::maskz_loadu(bvec::full(), &neighs[jj + fvec::VL])), x);
+        _mm_prefetch((const char*)&neighs[jj + 2 * fvec::VL], _MM_HINT_T0);
+        delx = x_i -  x_j;
+        dely = y_i -  y_j;
+        delz = z_i -  z_j;
+        rsq = delx *  delx +  dely *  dely +  delz *  delz;
+        fvec cutoff_sq = fvec::mask_blend(jtype_mask, cutljsq0, cutljsq1);
+        within_cutoff = fvec::mask_cmplt(mask_0, rsq, cutoff_sq);
+
+        if (fvec::fast_compress()) {
+          j = ivec::masku_compress(within_cutoff, j);
+          delx = fvec::masku_compress(within_cutoff, delx);
+          dely = fvec::masku_compress(within_cutoff, dely);
+          delz = fvec::masku_compress(within_cutoff, delz);
+          rsq = fvec::masku_compress(within_cutoff, rsq);
+          jtype_mask = bvec::masku_compress(within_cutoff, jtype_mask);
+          //within_cutoff = 0xFF >> (8 - _cc_popcnt(within_cutoff));
+
+          bvec mask_2 = bvec::after(num_2);//0xFF << num_2;
+          j_2 = ivec::mask_expand(j_2, mask_2, j);
+          delx_2 = fvec::mask_expand(delx_2, mask_2, delx);
+          dely_2 = fvec::mask_expand(dely_2, mask_2, dely);
+          delz_2 = fvec::mask_expand(delz_2, mask_2, delz);
+          rsq_2 = fvec::mask_expand(rsq_2, mask_2, rsq);
+          jtype_mask_2 = bvec::mask_expand(jtype_mask_2, mask_2, jtype_mask);
+          num_2 = num_2 + bvec::popcnt(within_cutoff);
+          if (num_2 < fvec::VL) {
+            jj += fvec::VL;
+            rest_j = jj < jnum;
+            continue;
+          }
+
+          num_2 -= fvec::VL;
+	  //(0xFF >> (8 - num_2)) << (_cc_popcnt(within_cutoff) - num_2);
+          mask_2 = bvec::onlyafter(num_2, bvec::popcnt(within_cutoff) - num_2);
+          {
+            ivec tmp_j = j_2;
+            j_2 = ivec::masku_compress(mask_2, j);
+            j = tmp_j;
+            fvec tmp_delx = delx_2;
+            delx_2 = fvec::masku_compress(mask_2, delx);
+            delx = tmp_delx;
+            fvec tmp_dely = dely_2;
+            dely_2 = fvec::masku_compress(mask_2, dely);
+            dely = tmp_dely;
+            fvec tmp_delz = delz_2;
+            delz_2 = fvec::masku_compress(mask_2, delz);
+            delz = tmp_delz;
+            fvec tmp_rsq = rsq_2;
+            rsq_2 = fvec::masku_compress(mask_2, rsq);
+            rsq = tmp_rsq;
+            bvec tmp_jtype_mask = jtype_mask_2;
+            jtype_mask_2 = bvec::masku_compress(mask_2, jtype_mask);
+            jtype_mask = tmp_jtype_mask;
+            within_cutoff = bvec::full();
+          }
+        }
+      } else if (rest_2) {
+        rest_2 = false;
+        j = j_2;
+        delx = delx_2;
+        dely = dely_2;
+        delz = delz_2;
+        rsq = rsq_2;
+        jtype_mask = jtype_mask_2;
+        within_cutoff = bvec::only(num_2);
+        num_2 = 0;
+      }
+
+      bvec current_mask = within_cutoff;
+      if (bvec::test_all_unset(current_mask)) {
+        jj += fvec::VL;
+        rest_j = jj < jnum;
+        continue;
+      }
+
+      fvec rij = fvec::sqrt(rsq);
+      LennardJonesPathAIREBOT testpath[fvec::VL];
+      fvec cij = c_1_0;
+      fvec p_cut3rebo = fvec::set1(ka->params.cut3rebo);
+      bvec need_search = fvec::mask_cmplt(current_mask, rij, p_cut3rebo);
+      if (bvec::test_any_set(need_search)) {
+        fvec p_rcmax = fvec::mask_blend(jtype_mask, p_rcmax0, p_rcmax1);
+        #pragma noinline
+        cij = aut_airebo_lj_tap_test_path(ka, &test_path_result, need_search, 
+					  i_bc, j, testpath);
+      }
+      current_mask = fvec::mask_cmplt(current_mask, c_0_0, cij);
+      if (bvec::test_all_unset(current_mask)) {
+        jj += fvec::VL;
+        rest_j = jj < jnum;
+        continue;
+      }
+      bvec need_path_force = fvec::mask_cmplt(current_mask, cij, c_1_0);
+
+      fvec p_rljmax = fvec::mask_blend(jtype_mask, p_rljmax0, p_rljmax1);
+      fvec p_rljmin = fvec::mask_blend(jtype_mask, p_rljmin0, p_rljmin1);
+
+      fvec dslw, slw = aut_Sp2_deriv(rij, p_rljmin, p_rljmax, &dslw);
+
+      fvec p_lj1 = fvec::mask_blend(jtype_mask, p_lj10, p_lj11);
+      fvec p_lj2 = fvec::mask_blend(jtype_mask, p_lj20, p_lj21);
+      fvec p_lj3 = fvec::mask_blend(jtype_mask, p_lj30, p_lj31);
+      fvec p_lj4 = fvec::mask_blend(jtype_mask, p_lj40, p_lj41);
+
+      fvec vdw, dvdw;
+
+      fvec r2inv = fvec::recip(rsq);
+
+      if (MORSEFLAG) {
+        fvec exr = fvec::exp(fvec::setzero() - rij * p_lj4);
+        vdw = p_lj1 * exr * (p_lj2 * exr - c_2_0);
+        dvdw = p_lj3 * exr * (c_1_0 - p_lj2 * exr);
+      } else {
+        fvec r6inv = r2inv *  r2inv *  r2inv;
+
+        vdw = r6inv * ( p_lj3 *  r6inv -  p_lj4);
+        fvec r7inv = r6inv *  rij *  r2inv;
+        dvdw = r7inv * ( p_lj2 -  p_lj1 *  r6inv);
+      }
+
+      fvec VLJ = vdw *  slw;
+      fvec dVLJ = dvdw *  slw +  vdw *  dslw;
+
+      fvec p_rcLJmin = fvec::mask_blend(jtype_mask, p_rcLJmin0, p_rcLJmin1);
+      fvec p_rcLJmax = fvec::mask_blend(jtype_mask, p_rcLJmax0, p_rcLJmax1);
+      fvec dStr, Str = aut_Sp2_deriv(rij, p_rcLJmin, p_rcLJmax, &dStr);
+      fvec VA = cij *  VLJ *  Str;
+      bvec need_bondorder = fvec::mask_cmplt(current_mask, c_0_0, Str);
+      fvec Stb = fvec::setzero();
+      fvec fij[3];
+      fij[0] = fvec::setzero();
+      fij[1] = fvec::setzero();
+      fij[2] = fvec::setzero();
+      if (bvec::test_any_set(need_bondorder)) {
+        for (int jtype = 0; jtype < 2; jtype++) {
+          bvec need_bo_with_jtype = need_bondorder;
+          if (jtype) need_bo_with_jtype = need_bo_with_jtype & jtype_mask;
+          else need_bo_with_jtype = need_bo_with_jtype & ~ jtype_mask;
+          ivec jtmp = ivec::masku_compress(need_bo_with_jtype, j);
+          ivec itmp = ivec::masku_compress(need_bo_with_jtype, ivec::set1(i));
+          fvec cijtmp = fvec::masku_compress(need_bo_with_jtype, cij);
+          bvec insert_mask = bvec::after(num_bo[itype][jtype]);
+          i_bo[itype][jtype] = ivec::mask_expand(i_bo[itype][jtype], 
+						 insert_mask, itmp);
+          j_bo[itype][jtype] = ivec::mask_expand(j_bo[itype][jtype], 
+						 insert_mask, jtmp);
+          cij_bo[itype][jtype] = fvec::mask_expand(cij_bo[itype][jtype], 
+						   insert_mask, cijtmp);
+          bvec need_path_force_with_jtype = need_bo_with_jtype & 
+	    need_path_force;
+          int testpath_end = fvec::VL;
+          if (bvec::test_any_set(need_path_force_with_jtype)) {
+            int pos = num_bo[itype][jtype];
+            for (int l = 0; l < fvec::VL; l++) {
+              if (pos >= fvec::VL) {
+                testpath_end = l;
+                break;
+              }
+              if (bvec::test_at(need_path_force_with_jtype, l)) {
+                testpath_bo[itype][jtype][pos] = testpath[l];
+              }
+              if (bvec::test_at(need_bo_with_jtype, l)) {
+                pos += 1;
+              }
+            }
+          }
+          num_bo[itype][jtype] = num_bo[itype][jtype] + 
+	    bvec::popcnt(need_bo_with_jtype);
+          if (num_bo[itype][jtype] >= fvec::VL) {
+            #pragma noinline
+            aut_lj_with_bo(ka, itype, jtype, i_bo[itype][jtype], 
+				      j_bo[itype][jtype], cij_bo[itype][jtype],
+				      testpath_bo[itype][jtype]);
+            num_bo[itype][jtype] -= fvec::VL;
+            insert_mask = bvec::onlyafter(num_bo[itype][jtype], 
+					  bvec::popcnt(need_bo_with_jtype) - 
+					  num_bo[itype][jtype]);
+            i_bo[itype][jtype] = ivec::masku_compress(insert_mask, itmp);
+            j_bo[itype][jtype] = ivec::masku_compress(insert_mask, jtmp);
+            cij_bo[itype][jtype] = fvec::masku_compress(insert_mask, cijtmp);
+            if (bvec::test_any_set(need_path_force_with_jtype)) {
+              int pos = 0;
+              for (int l = testpath_end; l < fvec::VL; l++) {
+                if (bvec::test_at(need_path_force_with_jtype, l)) {
+                  testpath_bo[itype][jtype][pos] = testpath[l];
+                }
+                if (bvec::test_at(need_bo_with_jtype, l)) {
+                  pos += 1;
+                }
+              }
+            }
+          }
+        }
+        current_mask = current_mask & ~ need_bondorder;
+        need_path_force = need_path_force & ~ need_bondorder;
+      }
+
+      fvec fpdVLJ = cij *  dVLJ * ( c_1_0 +  Str * ( Stb -  c_1_0));
+      fvec fpdStr = dStr *  cij * ( Stb *  VLJ -  VLJ);
+      fvec fpair = r2inv *  rij * ( fvec::setzero() - ( fpdVLJ +  fpdStr));
+      fvec evdwl = VA *  Stb +  cij *  VLJ * ( c_1_0 -  Str);
+
+      fvec fix = fpair *  delx +  fij[0];
+      fvec fiy = fpair *  dely +  fij[1];
+      fvec fiz = fpair *  delz +  fij[2];
+      result_f_i_x = fvec::mask_add(result_f_i_x, current_mask, result_f_i_x, 
+				    fix);
+      result_f_i_y = fvec::mask_add(result_f_i_y, current_mask, result_f_i_y, 
+				    fiy);
+      result_f_i_z = fvec::mask_add(result_f_i_z, current_mask, result_f_i_z, 
+				    fiz);
+      result_eng = fvec::mask_add(result_eng, current_mask, result_eng, evdwl);
+
+      ivec j_dbl_idx = ivec::mullo(j, c_i4);
+      avec fjx = avec::mask_gather(avec::undefined(), current_mask, j_dbl_idx, 
+				   &ka->result_f[0].x, sizeof(acc_t));
+      avec fjy = avec::mask_gather(avec::undefined(), current_mask, j_dbl_idx, 
+				   &ka->result_f[0].y, sizeof(acc_t));
+      avec fjz = avec::mask_gather(avec::undefined(), current_mask, j_dbl_idx, 
+				   &ka->result_f[0].z, sizeof(acc_t));
+
+      fjx = fjx -  fix;
+      fjy = fjy -  fiy;
+      fjz = fjz -  fiz;
+      avec::mask_i32loscatter(&ka->result_f[0].x, current_mask, j_dbl_idx, fjx, 
+			      sizeof(acc_t));
+      avec::mask_i32loscatter(&ka->result_f[0].y, current_mask, j_dbl_idx, fjy, 
+			      sizeof(acc_t));
+      avec::mask_i32loscatter(&ka->result_f[0].z, current_mask, j_dbl_idx, fjz, 
+			      sizeof(acc_t));
+
+      if (bvec::test_any_set(need_path_force)) {
+        fvec dC = VLJ * ( Str *  Stb +  c_1_0 -  Str);
+        #pragma noinline
+        aut_airebo_lj_force_path(ka, need_path_force, dC, testpath);
+      }
+      jj += fvec::VL;
+      rest_j = jj < jnum;
+    }
+    ka->result_f[i].x += fvec::reduce_add(result_f_i_x);
+    ka->result_f[i].y += fvec::reduce_add(result_f_i_y);
+    ka->result_f[i].z += fvec::reduce_add(result_f_i_z);
+  }
+  for (int itype = 0; itype < 2; itype++) {
+    for (int jtype = 0; jtype < 2; jtype++) {
+      for (int l = 0; l < num_bo[itype][jtype]; l++) {
+        ref_lennard_jones_single_interaction(ka,ivec::at(i_bo[itype][jtype],l),
+					     ivec::at(j_bo[itype][jtype], l),
+					     MORSEFLAG);
+      }
+    }
+  }
+  ka->result_eng += fvec::reduce_add(result_eng);
+}
+
+};
+
+template
+void aut_lennard_jones(KernelArgsAIREBOT * ka, int morseflag) {
+#ifdef LMP_INTEL_AIREBO_REF
+  ref_lennard_jones(ka, morseflag);
+#else
+  if (morseflag) {
+    aut_wrap::template aut_lennard_jones<1>(ka);
+  } else {
+    aut_wrap::template aut_lennard_jones<0>(ka);
+  }
+#endif
+}
+
+template
+void aut_rebo_neigh(KernelArgsAIREBOT * ka) {
+#ifdef LMP_INTEL_AIREBO_REF
+  ref_rebo_neigh(ka);
+#else
+  aut_wrap::aut_rebo_neigh(ka);
+#endif
+}
+
+template
+void aut_frebo(KernelArgsAIREBOT * ka, int torsion_flag) {
+#ifdef LMP_INTEL_AIREBO_REF
+  ref_frebo(ka, torsion_flag);
+#else
+  aut_wrap::aut_frebo(ka, torsion_flag);
+#endif
+}
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(pop)
+#endif
+
+}
+
diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h
new file mode 100644
index 0000000000..d3179c09f1
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_intel.h
@@ -0,0 +1,110 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(airebo/intel,PairAIREBOIntel)
+
+#else
+
+#ifndef LMP_PAIR_AIREBO_INTEL_H
+#define LMP_PAIR_AIREBO_INTEL_H
+
+#include "pair.h"
+#include "fix_intel.h"
+#include "pair_airebo.h"
+//#include "airebo_common.h"
+
+namespace LAMMPS_NS {
+
+template
+struct PairAIREBOIntelParam;
+
+class PairAIREBOIntel : public PairAIREBO {
+ public:
+  PairAIREBOIntel(class LAMMPS *);
+  virtual ~PairAIREBOIntel();
+  virtual void compute(int, int);
+  virtual void init_style();
+ protected:
+
+  template 
+  void compute(int eflag, int vflag, IntelBuffers *buffers);
+
+  template 
+  void eval(const int offload, const int vflag,
+	    IntelBuffers * buffers,
+	    const int astart, const int aend);
+
+  template 
+  void pack_force_const(IntelBuffers * buffers);
+
+  template 
+  PairAIREBOIntelParam get_param();
+
+  FixIntel * fix;
+  int _cop;
+
+  int * REBO_cnumneigh;
+  int * REBO_num_skin;
+  int * REBO_list_data;
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style AIREBO requires atom IDs
+
+This is a requirement to use the AIREBO potential.
+
+E: Pair style AIREBO requires newton pair on
+
+See the newton command.  This is a restriction to use the AIREBO
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Neighbor list overflow, boost neigh_modify one
+
+There are too many neighbors of a single atom.  Use the neigh_modify
+command to increase the max number of neighbors allowed for one atom.
+You may also want to boost the page size.
+
+E: Cannot open AIREBO potential file %s
+
+The specified AIREBO potential file cannot be opened.  Check that the
+path and name are correct.
+
+*/
diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp
new file mode 100644
index 0000000000..9c0f3b8ed0
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp
@@ -0,0 +1,37 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#include "pair_airebo_morse_intel.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairAIREBOMorseIntel::PairAIREBOMorseIntel(LAMMPS *lmp) 
+  : PairAIREBOIntel(lmp) {}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairAIREBOMorseIntel::settings(int narg, char **arg)
+{
+  PairAIREBOIntel::settings(narg,arg);
+
+  morseflag = 1;
+}
diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h
new file mode 100644
index 0000000000..5210ea80ee
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_morse_intel.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(airebo/morse/intel,PairAIREBOMorseIntel)
+
+#else
+
+#ifndef LMP_PAIR_AIREBO_MORSE_INTEL_H
+#define LMP_PAIR_AIREBO_MORSE_INTEL_H
+
+#include "pair_airebo_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairAIREBOMorseIntel : public PairAIREBOIntel {
+ public:
+  PairAIREBOMorseIntel(class LAMMPS *);
+  virtual void settings(int, char **);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
index 07beae1e41..e32fd06660 100644
--- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
@@ -458,8 +458,8 @@ void PairBuckCoulCutIntel::pack_force_const(ForceConst &fc,
     fc.special_lj[0] = 1.0;
   }
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       fc.c_cut[i][j].cutsq = cutsq[i][j];
       fc.c_cut[i][j].cut_ljsq = cut_ljsq[i][j];
       fc.c_cut[i][j].cut_coulsq = cut_coulsq[i][j];
diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
index 995e2e8583..2b9fea7a50 100644
--- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
@@ -545,8 +545,8 @@ void PairBuckCoulLongIntel::pack_force_const(ForceConst &fc,
     fc.special_lj[0] = 1.0;
   }
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       if (cutsq[i][j] < cut_ljsq[i][j])
         error->all(FLERR,
          "Intel variant of lj/buck/coul/long expects lj cutoff<=coulombic");
diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp
index 8c63d2e62d..05a28eb7f0 100644
--- a/src/USER-INTEL/pair_buck_intel.cpp
+++ b/src/USER-INTEL/pair_buck_intel.cpp
@@ -413,8 +413,8 @@ void PairBuckIntel::pack_force_const(ForceConst &fc,
     fc.special_lj[0] = 1.0;
   }
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       fc.c_force[i][j].buck1 = buck1[i][j];
       fc.c_force[i][j].buck2 = buck2[i][j];
       fc.c_force[i][j].rhoinv = rhoinv[i][j];
diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp
new file mode 100644
index 0000000000..09f27504a1
--- /dev/null
+++ b/src/USER-INTEL/pair_dpd_intel.cpp
@@ -0,0 +1,617 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+                        Shun Xu (Computer Network Information Center, CAS)
+------------------------------------------------------------------------- */
+
+#include 
+#include "pair_dpd_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+#define LMP_MKL_RNG VSL_BRNG_MT19937
+#define FC_PACKED1_T typename ForceConst::fc_packed1
+#define IEPSILON 1.0e10
+
+/* ---------------------------------------------------------------------- */
+
+PairDPDIntel::PairDPDIntel(LAMMPS *lmp) :
+  PairDPD(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+  respa_enable = 0;
+  random_thread = NULL;
+  _nrandom_thread = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairDPDIntel::~PairDPDIntel()
+{
+  #if defined(_OPENMP)
+  if (_nrandom_thread) {
+    #ifdef LMP_USE_MKL_RNG
+    for (int i = 0; i < _nrandom_thread; i++)
+      vslDeleteStream(&random_thread[i]);
+    #else
+    for (int i = 1; i < _nrandom_thread; i++)
+      delete random_thread[i];
+    #endif
+  }
+  #endif
+  delete []random_thread;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDPDIntel::compute(int eflag, int vflag)
+{
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    compute(eflag, vflag, fix->get_mixed_buffers(),
+                          force_const_single);
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    compute(eflag, vflag, fix->get_double_buffers(),
+                           force_const_double);
+  else
+    compute(eflag, vflag, fix->get_single_buffers(),
+                         force_const_single);
+
+  fix->balance_stamp();
+  vflag_fdotr = 0;
+}
+
+template 
+void PairDPDIntel::compute(int eflag, int vflag,
+                           IntelBuffers *buffers,
+                           const ForceConst &fc)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag, vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int inum = list->inum;
+  const int nthreads = comm->nthreads;
+  const int host_start = fix->host_start_pair();
+  const int offload_end = fix->offload_end_pair();
+  const int ago = neighbor->ago;
+
+  if (ago != 0 && fix->separate_buffers() == 0) {
+    fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
+    #if defined(_OPENMP)
+    #pragma omp parallel if(packthreads > 1)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
+      buffers->thr_pack(ifrom,ito,ago);
+    }
+    fix->stop_watch(TIME_PACK);
+  }
+
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (_onetype) {
+    if (eflag) {
+      if (force->newton_pair) {
+        eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
+      } else {
+        eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
+      }
+    } else {
+      if (force->newton_pair) {
+        eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
+      } else {
+        eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
+      }
+    }
+  } else {
+    if (eflag) {
+      if (force->newton_pair) {
+        eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum);
+      } else {
+        eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum);
+      }
+    } else {
+      if (force->newton_pair) {
+        eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum);
+      } else {
+        eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+        eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum);
+      }
+    }
+  }
+}
+
+template 
+void PairDPDIntel::eval(const int offload, const int vflag,
+                        IntelBuffers *buffers,
+                        const ForceConst &fc,
+                        const int astart, const int aend)
+{
+  const int inum = aend - astart;
+  if (inum == 0) return;
+  int nlocal, nall, minlocal;
+  fix->get_buffern(offload, nlocal, nall, minlocal);
+
+  const int ago = neighbor->ago;
+  IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
+
+  ATOM_T * _noalias const x = buffers->get_x(offload);
+  typedef struct { double x, y, z; } lmp_vt;
+  lmp_vt *v = (lmp_vt *)atom->v[0];
+  const flt_t dtinvsqrt = 1.0/sqrt(update->dt);
+
+  const int * _noalias const numneigh = list->numneigh;
+  const int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int * _noalias const firstneigh = buffers->firstneigh(list);
+  const FC_PACKED1_T * _noalias const param = fc.param[0];
+  const flt_t * _noalias const special_lj = fc.special_lj;
+  int * _noalias const rngi_thread = fc.rngi;
+  const int rng_size = buffers->get_max_nbors();
+
+  const int ntypes = atom->ntypes + 1;
+  const int eatom = this->eflag_atom;
+
+  // Determine how much data to transfer
+  int x_size, q_size, f_stride, ev_size, separate_flag;
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
+  const int nthreads = tc;
+  int *overflow = fix->get_off_overflow_flag();
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+                              f_stride, x, 0);
+
+    acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
+    if (EFLAG) oevdwl = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
+
+    // loop over neighbors of my atoms
+    #if defined(_OPENMP)
+    #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #endif
+    {
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
+      iifrom += astart;
+      iito += astart;
+
+      #ifdef LMP_USE_MKL_RNG
+      VSLStreamStatePtr *my_random = &(random_thread[tid]);
+      #else
+      RanMars *my_random = random_thread[tid];
+      #endif
+      flt_t *my_rand_buffer = fc.rand_buffer_thread[tid];
+      int rngi = rngi_thread[tid];
+
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+      flt_t icut, a0, gamma, sigma;
+      if (ONETYPE) {
+        icut = param[3].icut;
+        a0 = param[3].a0;
+        gamma = param[3].gamma;
+        sigma = param[3].sigma;
+      }
+      for (int i = iifrom; i < iito; i += iip) {
+        int itype, ptr_off;
+        const FC_PACKED1_T * _noalias parami;
+        if (!ONETYPE) {
+          itype = x[i].w;
+          ptr_off = itype * ntypes;
+          parami = param + ptr_off;
+        }
+
+        const int * _noalias const jlist = firstneigh + cnumneigh[i];
+        const int jnum = numneigh[i];
+
+        acc_t fxtmp, fytmp, fztmp, fwtmp;
+        acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
+
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+	const flt_t vxtmp = v[i].x;
+	const flt_t vytmp = v[i].y;
+	const flt_t vztmp = v[i].z;
+        fxtmp = fytmp = fztmp = (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+
+	if (rngi + jnum > rng_size) {
+          #ifdef LMP_USE_MKL_RNG
+	  if (sizeof(flt_t) == sizeof(float))
+	    vsRngGaussian(VSL_RNG_METHOD_GAUSSIAN_ICDF, *my_random, rngi, 
+			  (float*)my_rand_buffer, (float)0.0, (float)1.0 );
+	  else
+	    vdRngGaussian(VSL_RNG_METHOD_GAUSSIAN_ICDF, *my_random, rngi, 
+	  		  (double*)my_rand_buffer, 0.0, 1.0 );
+          #else
+          for (int jj = 0; jj < rngi; jj++)
+            my_rand_buffer[jj] = my_random->gaussian();
+          #endif
+	  rngi = 0;
+	}
+
+        #if defined(LMP_SIMD_COMPILER)
+	#pragma vector aligned
+	#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+	                         sv0, sv1, sv2, sv3, sv4, sv5)
+        #endif
+        for (int jj = 0; jj < jnum; jj++) {
+          flt_t forcelj, evdwl;
+          forcelj = evdwl = (flt_t)0.0;
+
+          int j, jtype, sbindex;
+          if (!ONETYPE) {
+            sbindex = jlist[jj] >> SBBITS & 3;
+            j = jlist[jj] & NEIGHMASK;
+          } else
+            j = jlist[jj];
+
+          const flt_t delx = xtmp - x[j].x;
+          const flt_t dely = ytmp - x[j].y;
+          const flt_t delz = ztmp - x[j].z;
+          if (!ONETYPE) {
+            jtype = x[j].w;
+            icut = parami[jtype].icut;
+          }
+          const flt_t rsq = delx * delx + dely * dely + delz * delz;
+	  const flt_t rinv = (flt_t)1.0/sqrt(rsq);
+
+          if (rinv > icut) {
+            flt_t factor_dpd;
+            if (!ONETYPE) factor_dpd = special_lj[sbindex];
+
+	    flt_t delvx = vxtmp - v[j].x;
+	    flt_t delvy = vytmp - v[j].y;
+	    flt_t delvz = vztmp - v[j].z;
+	    flt_t dot = delx*delvx + dely*delvy + delz*delvz;
+	    flt_t randnum = my_rand_buffer[jj];
+
+	    flt_t iwd = rinv - icut;
+	    if (rinv > (flt_t)IEPSILON) iwd = (flt_t)0.0;
+
+	    if (!ONETYPE) {
+	      a0 = parami[jtype].a0;
+	      gamma = parami[jtype].gamma;
+	      sigma = parami[jtype].sigma;
+	    }
+	    flt_t fpair = a0 - iwd * gamma * dot + sigma * randnum * dtinvsqrt;
+	    if (!ONETYPE) fpair *= factor_dpd;
+	    fpair *= iwd;
+
+            const flt_t fpx = fpair * delx;
+            fxtmp += fpx;
+            if (NEWTON_PAIR) f[j].x -= fpx;
+            const flt_t fpy = fpair * dely;
+            fytmp += fpy;
+            if (NEWTON_PAIR) f[j].y -= fpy;
+            const flt_t fpz = fpair * delz;
+            fztmp += fpz;
+            if (NEWTON_PAIR) f[j].z -= fpz;
+
+            if (EFLAG) {
+	      flt_t cut = (flt_t)1.0/icut;
+	      flt_t r = (flt_t)1.0/rinv;
+	      evdwl = (flt_t)0.5 * a0 * (cut - (flt_t)2.0*r + rsq * icut);
+	      if (!ONETYPE) evdwl *= factor_dpd;
+              sevdwl += evdwl;
+              if (eatom) {
+                fwtmp += (flt_t)0.5 * evdwl;
+                if (NEWTON_PAIR)
+                  f[j].w += (flt_t)0.5 * evdwl;
+              }
+            }
+
+            if (NEWTON_PAIR == 0)
+              IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
+          } // if rsq
+        } // for jj
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+
+        IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
+	rngi += jnum;
+      } // for ii
+
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
+      rngi_thread[tid] = rngi;
+    } // end omp
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+      ev_global[0] = oevdwl;
+      ev_global[1] = (acc_t)0.0;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
+      }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
+    }
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end offload
+
+  if (offload)
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+  else
+    fix->stop_watch(TIME_HOST_PAIR);
+
+  if (EFLAG || vflag)
+    fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
+  else
+    fix->add_result_array(f_start, 0, offload);
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+   ------------------------------------------------------------------------- */
+
+void PairDPDIntel::settings(int narg, char **arg) {
+  #if defined(_OPENMP)
+  if (_nrandom_thread) {
+    #ifdef LMP_USE_MKL_RNG
+    for (int i = 0; i < _nrandom_thread; i++)
+      vslDeleteStream(&random_thread[i]);
+    #else
+    for (int i = 1; i < _nrandom_thread; i++)
+      delete random_thread[i];
+    #endif
+  }
+  delete []random_thread;
+  #endif
+  PairDPD::settings(narg,arg);
+  _nrandom_thread = comm->nthreads;
+
+  #ifdef LMP_USE_MKL_RNG
+
+  random_thread=new VSLStreamStatePtr[comm->nthreads];
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  {
+    int tid = omp_get_thread_num();
+    vslNewStream(&random_thread[tid], LMP_MKL_RNG, 
+		 seed + comm->me + comm->nprocs * tid );
+  }
+  #endif
+
+  #else
+
+  random_thread =new RanMars*[comm->nthreads];
+  random_thread[0] = random;
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  {
+    int tid = omp_get_thread_num();
+    if (tid > 0)
+      random_thread[tid] = new RanMars(lmp, seed+comm->me+comm->nprocs*tid);
+  }
+  #endif
+
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDPDIntel::init_style()
+{
+  PairDPD::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
+  neighbor->requests[neighbor->nrequest-1]->intel = 1;
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast(modify->fix[ifix]);
+
+  fix->pair_init_check();
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (fix->offload_balance() != 0.0)
+    error->all(FLERR,
+          "Offload for dpd/intel is not yet available. Set balance to 0.");
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    pack_force_const(force_const_single, fix->get_mixed_buffers());
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    pack_force_const(force_const_double, fix->get_double_buffers());
+  else
+    pack_force_const(force_const_single, fix->get_single_buffers());
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairDPDIntel::pack_force_const(ForceConst &fc,
+                                    IntelBuffers *buffers)
+{
+  _onetype = 0;
+  if (atom->ntypes == 1 && !atom->molecular) _onetype = 1;
+
+  int tp1 = atom->ntypes + 1;
+  fc.set_ntypes(tp1,comm->nthreads,buffers->get_max_nbors(),memory,_cop);
+  buffers->set_ntypes(tp1);
+  flt_t **cutneighsq = buffers->get_cutneighsq();
+
+  // Repeat cutsq calculation because done after call to init_style
+  double cut, cutneigh;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i,j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+        double icut = 1.0 / cut;
+        fc.param[i][j].icut = fc.param[j][i].icut = icut;
+      } else {
+        cut = init_one(i,j);
+        double icut = 1.0 / cut;
+        fc.param[i][j].icut = fc.param[j][i].icut = icut;
+      }
+    }
+  }
+
+  for (int i = 0; i < 4; i++) {
+    fc.special_lj[i] = force->special_lj[i];
+    fc.special_lj[0] = 1.0;
+  }
+
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
+      fc.param[i][j].a0 = a0[i][j];
+      fc.param[i][j].gamma = gamma[i][j];
+      fc.param[i][j].sigma = sigma[i][j];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairDPDIntel::ForceConst::set_ntypes(const int ntypes,
+                                                 const int nthreads,
+						 const int max_nbors,
+                                                 Memory *memory,
+                                                 const int cop) {
+  if (ntypes != _ntypes) {
+    if (_ntypes > 0) {
+      _memory->destroy(param);
+      _memory->destroy(rand_buffer_thread);
+      _memory->destroy(rngi);
+    }
+    if (ntypes > 0) {
+      _cop = cop;
+      memory->create(param,ntypes,ntypes,"fc.param");
+      memory->create(rand_buffer_thread, nthreads, max_nbors, 
+		     "fc.rand_buffer_thread");
+      memory->create(rngi,nthreads,"fc.param");
+      for (int i = 0; i < nthreads; i++) rngi[i] = max_nbors;
+    }
+  }
+  _ntypes = ntypes;
+  _memory = memory;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+   ------------------------------------------------------------------------- */
+
+void PairDPDIntel::read_restart_settings(FILE *fp)
+{
+  #if defined(_OPENMP)
+  if (_nrandom_thread) {
+    #ifdef LMP_USE_MKL_RNG
+    for (int i = 0; i < _nrandom_thread; i++)
+      vslDeleteStream(&random_thread[i]);
+    #else
+    for (int i = 1; i < _nrandom_thread; i++)
+      delete random_thread[i];
+    #endif
+  }
+  delete []random_thread;
+  #endif
+  PairDPD::read_restart_settings(fp);
+  _nrandom_thread = comm->nthreads;
+
+  #ifdef LMP_USE_MKL_RNG
+
+  random_thread=new VSLStreamStatePtr[comm->nthreads];
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  {
+    int tid = omp_get_thread_num();
+    vslNewStream(&random_thread[tid], LMP_MKL_RNG, 
+		 seed + comm->me + comm->nprocs * tid );
+  }
+  #endif
+
+  #else
+
+  random_thread =new RanMars*[comm->nthreads];
+  random_thread[0] = random;
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  {
+    int tid = omp_get_thread_num();
+    if (tid > 0)
+      random_thread[tid] = new RanMars(lmp, seed+comm->me+comm->nprocs*tid);
+  }
+  #endif
+
+  #endif
+}
diff --git a/src/USER-INTEL/pair_dpd_intel.h b/src/USER-INTEL/pair_dpd_intel.h
new file mode 100644
index 0000000000..416d873c00
--- /dev/null
+++ b/src/USER-INTEL/pair_dpd_intel.h
@@ -0,0 +1,110 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+                        Shun Xu (Computer Network Information Center, CAS)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(dpd/intel,PairDPDIntel)
+
+#else
+
+#ifndef LMP_PAIR_DPD_INTEL_H
+#define LMP_PAIR_DPD_INTEL_H
+
+#include "pair_dpd.h"
+#include "fix_intel.h"
+
+#ifdef LMP_USE_MKL_RNG
+#include "mkl_vsl.h"
+#else
+#include "random_mars.h"
+#endif
+
+namespace LAMMPS_NS {
+
+class PairDPDIntel : public PairDPD {
+
+ public:
+  PairDPDIntel(class LAMMPS *);
+  ~PairDPDIntel();
+
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void init_style();
+  void read_restart_settings(FILE *);
+
+ private:
+  FixIntel *fix;
+  int _cop, _onetype, _nrandom_thread;
+
+  #ifdef LMP_USE_MKL_RNG
+  VSLStreamStatePtr *random_thread;
+  #else
+  RanMars **random_thread;
+  #endif
+
+  template  class ForceConst;
+  template 
+  void compute(int eflag, int vflag, IntelBuffers *buffers,
+               const ForceConst &fc);
+  template 
+  void eval(const int offload, const int vflag,
+            IntelBuffers * buffers,
+            const ForceConst &fc, const int astart, const int aend);
+
+  template 
+  void pack_force_const(ForceConst &fc,
+                        IntelBuffers *buffers);
+
+  // ----------------------------------------------------------------------
+
+  template 
+  class ForceConst {
+   public:
+    typedef struct { flt_t icut, a0, gamma, sigma; } fc_packed1;
+
+    _alignvar(flt_t special_lj[4],64);
+    fc_packed1 **param;
+    flt_t **rand_buffer_thread;
+    int *rngi;
+
+    ForceConst() : _ntypes(0)  {}
+    ~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
+
+    void set_ntypes(const int ntypes, const int nthreads, const int max_nbors, 
+                    Memory *memory, const int cop);
+
+   private:
+    int _ntypes, _cop;
+    Memory *_memory;
+  };
+  ForceConst force_const_single;
+  ForceConst force_const_double;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: The 'package intel' command is required for /intel styles
+
+Self-explanatory.
+
+*/
diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp
new file mode 100644
index 0000000000..4f47c7ee23
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp
@@ -0,0 +1,326 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Stephen Foiles (SNL), Murray Daw (SNL)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_eam_alloy_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairEAMAlloyIntel::PairEAMAlloyIntel(LAMMPS *lmp) : PairEAMIntel(lmp)
+{
+  one_coeff = 1;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+   read DYNAMO setfl file
+------------------------------------------------------------------------- */
+
+void PairEAMAlloyIntel::coeff(int narg, char **arg)
+{
+  int i,j;
+
+  if (!allocated) allocate();
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read EAM setfl file
+
+  if (setfl) {
+    for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
+    delete [] setfl->elements;
+    delete [] setfl->mass;
+    memory->destroy(setfl->frho);
+    memory->destroy(setfl->rhor);
+    memory->destroy(setfl->z2r);
+    delete setfl;
+  }
+  setfl = new Setfl();
+  read_file(arg[2]);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < setfl->nelements; j++)
+      if (strcmp(arg[i],setfl->elements[j]) == 0) break;
+    if (j < setfl->nelements) map[i-2] = j;
+    else error->all(FLERR,"No matching element in EAM potential file");
+  }
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+  // set mass of atom type if i = j
+
+  int count = 0;
+  for (i = 1; i <= n; i++) {
+    for (j = i; j <= n; j++) {
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
+        count++;
+      }
+      scale[i][j] = 1.0;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   read a multi-element DYNAMO setfl file
+------------------------------------------------------------------------- */
+
+void PairEAMAlloyIntel::read_file(char *filename)
+{
+  Setfl *file = setfl;
+
+  // open potential file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+
+  if (me == 0) {
+    fptr = force->open_potential(filename);
+    if (fptr == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open EAM potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read and broadcast header
+  // extract element names from nelements line
+
+  int n;
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    n = strlen(line) + 1;
+  }
+  MPI_Bcast(&n,1,MPI_INT,0,world);
+  MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+  sscanf(line,"%d",&file->nelements);
+  int nwords = atom->count_words(line);
+  if (nwords != file->nelements + 1)
+    error->all(FLERR,"Incorrect element names in EAM potential file");
+
+  char **words = new char*[file->nelements+1];
+  nwords = 0;
+  strtok(line," \t\n\r\f");
+  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+  file->elements = new char*[file->nelements];
+  for (int i = 0; i < file->nelements; i++) {
+    n = strlen(words[i]) + 1;
+    file->elements[i] = new char[n];
+    strcpy(file->elements[i],words[i]);
+  }
+  delete [] words;
+
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    sscanf(line,"%d %lg %d %lg %lg",
+           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+  }
+
+  MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
+  MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->nr,1,MPI_INT,0,world);
+  MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
+
+  file->mass = new double[file->nelements];
+  memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho");
+  memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor");
+  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,
+                 "pair:z2r");
+
+  int i,j,tmp;
+  for (i = 0; i < file->nelements; i++) {
+    if (me == 0) {
+      fgets(line,MAXLINE,fptr);
+      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    }
+    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
+
+    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+    MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
+    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);
+    MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
+  }
+
+  for (i = 0; i < file->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+      MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
+    }
+
+  // close the potential file
+
+  if (me == 0) fclose(fptr);
+}
+
+/* ----------------------------------------------------------------------
+   copy read-in setfl potential to standard array format
+------------------------------------------------------------------------- */
+
+void PairEAMAlloyIntel::file2array()
+{
+  int i,j,m,n;
+  int ntypes = atom->ntypes;
+
+  // set function params directly from setfl file
+
+  nrho = setfl->nrho;
+  nr = setfl->nr;
+  drho = setfl->drho;
+  dr = setfl->dr;
+  rhomax = (nrho-1) * drho;
+
+  // ------------------------------------------------------------------
+  // setup frho arrays
+  // ------------------------------------------------------------------
+
+  // allocate frho arrays
+  // nfrho = # of setfl elements + 1 for zero array
+
+  nfrho = setfl->nelements + 1;
+  memory->destroy(frho);
+  memory->create(frho,nfrho,nrho+1,"pair:frho");
+
+  // copy each element's frho to global frho
+
+  for (i = 0; i < setfl->nelements; i++)
+    for (m = 1; m <= nrho; m++) frho[i][m] = setfl->frho[i][m];
+
+  // add extra frho of zeroes for non-EAM types to point to (pair hybrid)
+  // this is necessary b/c fp is still computed for non-EAM atoms
+
+  for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0;
+
+  // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to
+  // if atom type doesn't point to element (non-EAM atom in pair hybrid)
+  // then map it to last frho array of zeroes
+
+  for (i = 1; i <= ntypes; i++)
+    if (map[i] >= 0) type2frho[i] = map[i];
+    else type2frho[i] = nfrho-1;
+
+  // ------------------------------------------------------------------
+  // setup rhor arrays
+  // ------------------------------------------------------------------
+
+  // allocate rhor arrays
+  // nrhor = # of setfl elements
+
+  nrhor = setfl->nelements;
+  memory->destroy(rhor);
+  memory->create(rhor,nrhor,nr+1,"pair:rhor");
+
+  // copy each element's rhor to global rhor
+
+  for (i = 0; i < setfl->nelements; i++)
+    for (m = 1; m <= nr; m++) rhor[i][m] = setfl->rhor[i][m];
+
+  // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to
+  // for setfl files, I,J mapping only depends on I
+  // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
+
+  for (i = 1; i <= ntypes; i++)
+    for (j = 1; j <= ntypes; j++)
+      type2rhor[i][j] = map[i];
+
+  // ------------------------------------------------------------------
+  // setup z2r arrays
+  // ------------------------------------------------------------------
+
+  // allocate z2r arrays
+  // nz2r = N*(N+1)/2 where N = # of setfl elements
+
+  nz2r = setfl->nelements * (setfl->nelements+1) / 2;
+  memory->destroy(z2r);
+  memory->create(z2r,nz2r,nr+1,"pair:z2r");
+
+  // copy each element pair z2r to global z2r, only for I >= J
+
+  n = 0;
+  for (i = 0; i < setfl->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      for (m = 1; m <= nr; m++) z2r[n][m] = setfl->z2r[i][j][m];
+      n++;
+    }
+
+  // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to
+  // set of z2r arrays only fill lower triangular Nelement matrix
+  // value = n = sum over rows of lower-triangular matrix until reach irow,icol
+  // swap indices when irow < icol to stay lower triangular
+  // if map = -1 (non-EAM atom in pair hybrid):
+  //   type2z2r is not used by non-opt
+  //   but set type2z2r to 0 since accessed by opt
+
+  int irow,icol;
+  for (i = 1; i <= ntypes; i++) {
+    for (j = 1; j <= ntypes; j++) {
+      irow = map[i];
+      icol = map[j];
+      if (irow == -1 || icol == -1) {
+        type2z2r[i][j] = 0;
+        continue;
+      }
+      if (irow < icol) {
+        irow = map[j];
+        icol = map[i];
+      }
+      n = 0;
+      for (m = 0; m < irow; m++) n += m + 1;
+      n += icol;
+      type2z2r[i][j] = n;
+    }
+  }
+}
diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h
new file mode 100644
index 0000000000..4967c3709d
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_alloy_intel.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eam/alloy/intel,PairEAMAlloyIntel)
+
+#else
+
+#ifndef LMP_PAIR_EAM_ALLOY_INTEL_H
+#define LMP_PAIR_EAM_ALLOY_INTEL_H
+
+#include "pair_eam_intel.h"
+
+namespace LAMMPS_NS {
+
+// need virtual public b/c of how eam/alloy/opt inherits from it
+
+class PairEAMAlloyIntel : virtual public PairEAMIntel {
+ public:
+  PairEAMAlloyIntel(class LAMMPS *);
+  virtual ~PairEAMAlloyIntel() {}
+  void coeff(int, char **);
+
+ protected:
+  void read_file(char *);
+  void file2array();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp
new file mode 100644
index 0000000000..cfcc8200cc
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_fs_intel.cpp
@@ -0,0 +1,335 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Tim Lau (MIT)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_eam_fs_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairEAMFSIntel::PairEAMFSIntel(LAMMPS *lmp) : PairEAMIntel(lmp)
+{
+  one_coeff = 1;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+   read EAM Finnis-Sinclair file
+------------------------------------------------------------------------- */
+
+void PairEAMFSIntel::coeff(int narg, char **arg)
+{
+  int i,j;
+
+  if (!allocated) allocate();
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read EAM Finnis-Sinclair file
+
+  if (fs) {
+    for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
+    delete [] fs->elements;
+    delete [] fs->mass;
+    memory->destroy(fs->frho);
+    memory->destroy(fs->rhor);
+    memory->destroy(fs->z2r);
+    delete fs;
+  }
+  fs = new Fs();
+  read_file(arg[2]);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < fs->nelements; j++)
+      if (strcmp(arg[i],fs->elements[j]) == 0) break;
+    if (j < fs->nelements) map[i-2] = j;
+    else error->all(FLERR,"No matching element in EAM potential file");
+  }
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+  // set mass of atom type if i = j
+
+  int count = 0;
+  for (i = 1; i <= n; i++) {
+    for (j = i; j <= n; j++) {
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
+        count++;
+      }
+      scale[i][j] = 1.0;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   read a multi-element DYNAMO setfl file
+------------------------------------------------------------------------- */
+
+void PairEAMFSIntel::read_file(char *filename)
+{
+  Fs *file = fs;
+
+  // open potential file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+
+  if (me == 0) {
+    fptr = force->open_potential(filename);
+    if (fptr == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open EAM potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read and broadcast header
+  // extract element names from nelements line
+
+  int n;
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    n = strlen(line) + 1;
+  }
+  MPI_Bcast(&n,1,MPI_INT,0,world);
+  MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+  sscanf(line,"%d",&file->nelements);
+  int nwords = atom->count_words(line);
+  if (nwords != file->nelements + 1)
+    error->all(FLERR,"Incorrect element names in EAM potential file");
+
+  char **words = new char*[file->nelements+1];
+  nwords = 0;
+  strtok(line," \t\n\r\f");
+  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+  file->elements = new char*[file->nelements];
+  for (int i = 0; i < file->nelements; i++) {
+    n = strlen(words[i]) + 1;
+    file->elements[i] = new char[n];
+    strcpy(file->elements[i],words[i]);
+  }
+  delete [] words;
+
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    sscanf(line,"%d %lg %d %lg %lg",
+           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+  }
+
+  MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
+  MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->nr,1,MPI_INT,0,world);
+  MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
+
+  file->mass = new double[file->nelements];
+  memory->create(file->frho,file->nelements,file->nrho+1,
+                                              "pair:frho");
+  memory->create(file->rhor,file->nelements,file->nelements,
+                 file->nr+1,"pair:rhor");
+  memory->create(file->z2r,file->nelements,file->nelements,
+                 file->nr+1,"pair:z2r");
+
+  int i,j,tmp;
+  for (i = 0; i < file->nelements; i++) {
+    if (me == 0) {
+      fgets(line,MAXLINE,fptr);
+      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    }
+    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
+
+    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+    MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
+
+    for (j = 0; j < file->nelements; j++) {
+      if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);
+      MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world);
+    }
+  }
+
+  for (i = 0; i < file->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+      MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
+    }
+
+  // close the potential file
+
+  if (me == 0) fclose(fptr);
+}
+
+/* ----------------------------------------------------------------------
+   copy read-in setfl potential to standard array format
+------------------------------------------------------------------------- */
+
+void PairEAMFSIntel::file2array()
+{
+  int i,j,m,n;
+  int ntypes = atom->ntypes;
+
+  // set function params directly from fs file
+
+  nrho = fs->nrho;
+  nr = fs->nr;
+  drho = fs->drho;
+  dr = fs->dr;
+  rhomax = (nrho-1) * drho;
+
+  // ------------------------------------------------------------------
+  // setup frho arrays
+  // ------------------------------------------------------------------
+
+  // allocate frho arrays
+  // nfrho = # of fs elements + 1 for zero array
+
+  nfrho = fs->nelements + 1;
+  memory->destroy(frho);
+  memory->create(frho,nfrho,nrho+1,"pair:frho");
+
+  // copy each element's frho to global frho
+
+  for (i = 0; i < fs->nelements; i++)
+    for (m = 1; m <= nrho; m++) frho[i][m] = fs->frho[i][m];
+
+  // add extra frho of zeroes for non-EAM types to point to (pair hybrid)
+  // this is necessary b/c fp is still computed for non-EAM atoms
+
+  for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0;
+
+  // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to
+  // if atom type doesn't point to element (non-EAM atom in pair hybrid)
+  // then map it to last frho array of zeroes
+
+  for (i = 1; i <= ntypes; i++)
+    if (map[i] >= 0) type2frho[i] = map[i];
+    else type2frho[i] = nfrho-1;
+
+  // ------------------------------------------------------------------
+  // setup rhor arrays
+  // ------------------------------------------------------------------
+
+  // allocate rhor arrays
+  // nrhor = square of # of fs elements
+
+  nrhor = fs->nelements * fs->nelements;
+  memory->destroy(rhor);
+  memory->create(rhor,nrhor,nr+1,"pair:rhor");
+
+  // copy each element pair rhor to global rhor
+
+  n = 0;
+  for (i = 0; i < fs->nelements; i++)
+    for (j = 0; j < fs->nelements; j++) {
+      for (m = 1; m <= nr; m++) rhor[n][m] = fs->rhor[i][j][m];
+      n++;
+    }
+
+  // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to
+  // for fs files, there is a full NxN set of rhor arrays
+  // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
+
+  for (i = 1; i <= ntypes; i++)
+    for (j = 1; j <= ntypes; j++)
+      type2rhor[i][j] = map[i] * fs->nelements + map[j];
+
+  // ------------------------------------------------------------------
+  // setup z2r arrays
+  // ------------------------------------------------------------------
+
+  // allocate z2r arrays
+  // nz2r = N*(N+1)/2 where N = # of fs elements
+
+  nz2r = fs->nelements * (fs->nelements+1) / 2;
+  memory->destroy(z2r);
+  memory->create(z2r,nz2r,nr+1,"pair:z2r");
+
+  // copy each element pair z2r to global z2r, only for I >= J
+
+  n = 0;
+  for (i = 0; i < fs->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      for (m = 1; m <= nr; m++) z2r[n][m] = fs->z2r[i][j][m];
+      n++;
+    }
+
+  // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to
+  // set of z2r arrays only fill lower triangular Nelement matrix
+  // value = n = sum over rows of lower-triangular matrix until reach irow,icol
+  // swap indices when irow < icol to stay lower triangular
+  // if map = -1 (non-EAM atom in pair hybrid):
+  //   type2z2r is not used by non-opt
+  //   but set type2z2r to 0 since accessed by opt
+
+  int irow,icol;
+  for (i = 1; i <= ntypes; i++) {
+    for (j = 1; j <= ntypes; j++) {
+      irow = map[i];
+      icol = map[j];
+      if (irow == -1 || icol == -1) {
+        type2z2r[i][j] = 0;
+        continue;
+      }
+      if (irow < icol) {
+        irow = map[j];
+        icol = map[i];
+      }
+      n = 0;
+      for (m = 0; m < irow; m++) n += m + 1;
+      n += icol;
+      type2z2r[i][j] = n;
+    }
+  }
+}
diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h
new file mode 100644
index 0000000000..da2ab9d2d7
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_fs_intel.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eam/fs/intel,PairEAMFSIntel)
+
+#else
+
+#ifndef LMP_PAIR_EAM_FS_INTEL_H
+#define LMP_PAIR_EAM_FS_INTEL_H
+
+#include "pair_eam_intel.h"
+
+namespace LAMMPS_NS {
+
+// need virtual public b/c of how eam/fs/opt inherits from it
+
+class PairEAMFSIntel : virtual public PairEAMIntel {
+ public:
+  PairEAMFSIntel(class LAMMPS *);
+  virtual ~PairEAMFSIntel() {}
+  void coeff(int, char **);
+
+ protected:
+  void read_file(char *);
+  void file2array();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp
index b97128bf9f..ea4ee30d52 100644
--- a/src/USER-INTEL/pair_eam_intel.cpp
+++ b/src/USER-INTEL/pair_eam_intel.cpp
@@ -23,6 +23,7 @@
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp
index ed7dd424af..1f05ad0efc 100644
--- a/src/USER-INTEL/pair_gayberne_intel.cpp
+++ b/src/USER-INTEL/pair_gayberne_intel.cpp
@@ -428,7 +428,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
           } else
             multiple_forms = true;
         }
-        const int edge = (packed_j % pad_width);
+        const int edge = packed_j & (pad_width - 1);
         if (edge) {
           const int packed_end = packed_j + (pad_width - edge);
           #if defined(LMP_SIMD_COMPILER)
@@ -938,8 +938,8 @@ void PairGayBerneIntel::pack_force_const(ForceConst &fc,
   fc.upsilon = upsilon;
   fc.mu = mu;
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       fc.ijc[i][j].lj1 = lj1[i][j];
       fc.ijc[i][j].lj2 = lj2[i][j];
       fc.ijc[i][j].cutsq = cutsq[i][j];
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
new file mode 100644
index 0000000000..e3afcd64a6
--- /dev/null
+++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
@@ -0,0 +1,595 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include 
+#include "pair_lj_charmm_coul_charmm_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+#define LJ_T typename IntelBuffers::vec4_t
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmIntel::PairLJCharmmCoulCharmmIntel(LAMMPS *lmp) :
+  PairLJCharmmCoulCharmm(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmIntel::~PairLJCharmmCoulCharmmIntel()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag)
+{
+  if (fix->precision()==FixIntel::PREC_MODE_MIXED)
+    compute(eflag, vflag, fix->get_mixed_buffers(),
+                          force_const_single);
+  else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
+    compute(eflag, vflag, fix->get_double_buffers(),
+                           force_const_double);
+  else
+    compute(eflag, vflag, fix->get_single_buffers(),
+                         force_const_single);
+
+  fix->balance_stamp();
+  vflag_fdotr = 0;
+}
+
+template 
+void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag,
+                                        IntelBuffers *buffers,
+                                        const ForceConst &fc)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int inum = list->inum;
+  const int nthreads = comm->nthreads;
+  const int host_start = fix->host_start_pair();
+  const int offload_end = fix->offload_end_pair();
+  const int ago = neighbor->ago;
+
+  if (ago != 0 && fix->separate_buffers() == 0) {
+    fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
+    #if defined(_OPENMP)
+    #pragma omp parallel if(packthreads > 1)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal+atom->nghost,
+                                packthreads, sizeof(ATOM_T));
+      buffers->thr_pack(ifrom,ito,ago);
+    }
+    fix->stop_watch(TIME_PACK);
+  }
+
+  // -------------------- Regular version
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
+    } else {
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
+    }
+  } else {
+    if (force->newton_pair) {
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
+    } else {
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
+                                     IntelBuffers *buffers,
+                                     const ForceConst &fc,
+                                     const int astart, const int aend)
+{
+  const int inum = aend - astart;
+  if (inum == 0) return;
+  int nlocal, nall, minlocal;
+  fix->get_buffern(offload, nlocal, nall, minlocal);
+
+  const int ago = neighbor->ago;
+  IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
+
+  ATOM_T * _noalias const x = buffers->get_x(offload);
+  flt_t * _noalias const q = buffers->get_q(offload);
+
+  const int * _noalias const numneigh = list->numneigh;
+  const int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int * _noalias const firstneigh = buffers->firstneigh(list);
+
+  const flt_t * _noalias const special_coul = fc.special_coul;
+  const flt_t * _noalias const special_lj = fc.special_lj;
+  const flt_t qqrd2e = force->qqrd2e;
+  const flt_t inv_denom_lj = (flt_t)1.0/denom_lj;
+  const flt_t inv_denom_coul = (flt_t)1.0/denom_coul;
+
+  const flt_t * _noalias const cutsq = fc.cutsq[0];
+  const LJ_T * _noalias const lj = fc.lj[0];
+  const flt_t cut_ljsq = fc.cut_ljsq;
+  const flt_t cut_lj_innersq = fc.cut_lj_innersq;
+  const flt_t cut_coul_innersq = fc.cut_coul_innersq;
+  const flt_t cut_coulsq = fc.cut_coulsq;
+
+  const int ntypes = atom->ntypes + 1;
+  const int eatom = this->eflag_atom;
+
+  flt_t * _noalias const ccachex = buffers->get_ccachex();
+  flt_t * _noalias const ccachey = buffers->get_ccachey();
+  flt_t * _noalias const ccachez = buffers->get_ccachez();
+  flt_t * _noalias const ccachew = buffers->get_ccachew();
+  int * _noalias const ccachei = buffers->get_ccachei();
+  int * _noalias const ccachej = buffers->get_ccachej();
+  const int ccache_stride = _ccache_stride;
+
+  // Determine how much data to transfer
+  int x_size, q_size, f_stride, ev_size, separate_flag;
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
+
+  const int nthreads = tc;
+  #ifdef _LMP_INTEL_OFFLOAD
+  int *overflow = fix->get_off_overflow_flag();
+  double *timer_compute = fix->off_watch_pair();
+
+  if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
+  #pragma offload target(mic:_cop) if(offload) \
+    in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \
+    in(cutsq,lj:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(x:length(x_size) alloc_if(0) free_if(0)) \
+    in(q:length(q_size) alloc_if(0) free_if(0)) \
+    in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+    in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
+    in(ccache_stride,nthreads,qqrd2e,inum,nall,ntypes,cut_coulsq) \
+    in(vflag,eatom,f_stride,separate_flag,offload) \
+    in(astart,cut_ljsq,cut_lj_innersq,nlocal,inv_denom_lj,minlocal) \
+    in(inv_denom_coul,cut_coul_innersq) \
+    out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
+    out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(f_start)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+                              f_stride, x, q);
+
+    acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
+
+    // loop over neighbors of my atoms
+    #if defined(_OPENMP)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #endif
+    {
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
+      iifrom += astart;
+      iito += astart;
+
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      flt_t cutboth = cut_coulsq;
+
+      const int toffs = tid * ccache_stride;
+      flt_t * _noalias const tdelx = ccachex + toffs;
+      flt_t * _noalias const tdely = ccachey + toffs;
+      flt_t * _noalias const tdelz = ccachez + toffs;
+      flt_t * _noalias const trsq = ccachew + toffs;
+      int * _noalias const tj = ccachei + toffs;
+      int * _noalias const tjtype = ccachej + toffs;
+
+      for (int i = iifrom; i < iito; i += iip) {
+        //        const int i = ilist[ii];
+        const int itype = x[i].w;
+
+        const int ptr_off = itype * ntypes;
+        const flt_t * _noalias const cutsqi = cutsq + ptr_off;
+        const LJ_T * _noalias const lji = lj + ptr_off;
+
+        const int   * _noalias const jlist = firstneigh + cnumneigh[i];
+        const int jnum = numneigh[i];
+
+        acc_t fxtmp,fytmp,fztmp,fwtmp;
+        acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        const flt_t qtmp = q[i];
+        fxtmp = fytmp = fztmp = (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+
+        int ej = 0;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int jj = 0; jj < jnum; jj++) {
+          const int j = jlist[jj] & NEIGHMASK;
+          const flt_t delx = xtmp - x[j].x;
+          const flt_t dely = ytmp - x[j].y;
+          const flt_t delz = ztmp - x[j].z;
+          const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+          if (rsq < cut_coulsq) {
+            trsq[ej]=rsq;
+            tdelx[ej]=delx;
+            tdely[ej]=dely;
+            tdelz[ej]=delz;
+            tjtype[ej]=x[j].w;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+                               sv0, sv1, sv2, sv3, sv4, sv5)
+        #endif
+        for (int jj = 0; jj < ej; jj++) {
+          flt_t forcecoul, forcelj, evdwl;
+          forcecoul = forcelj = evdwl = (flt_t)0.0;
+
+          const int j = tj[jj] & NEIGHMASK;
+          const int sbindex = tj[jj] >> SBBITS & 3;
+          const flt_t rsq = trsq[jj];
+          const flt_t r2inv = (flt_t)1.0 / rsq;
+	  const flt_t r_inv = (flt_t)1.0 / sqrt(rsq);
+	  forcecoul = qqrd2e * qtmp * q[j] * r_inv;
+	  if (rsq > cut_coul_innersq) {
+	    const flt_t ccr = cut_coulsq - rsq;
+	    const flt_t switch1 = ccr * ccr * inv_denom_coul *
+              (cut_coulsq + (flt_t)2.0 * rsq - (flt_t)3.0 * cut_coul_innersq);
+            forcecoul *= switch1; 
+          }
+
+          #ifdef INTEL_VMASK
+          if (rsq < cut_ljsq) {
+          #endif
+	    const int jtype = tjtype[jj];
+            flt_t r6inv = r2inv * r2inv * r2inv;
+            forcelj = r6inv * (lji[jtype].x * r6inv - lji[jtype].y);
+            if (EFLAG) evdwl = r6inv*(lji[jtype].z * r6inv - lji[jtype].w);
+
+            #ifdef INTEL_VMASK
+            if (rsq > cut_lj_innersq) {
+            #endif
+              const flt_t drsq = cut_ljsq - rsq;
+              const flt_t cut2 = (rsq - cut_lj_innersq) * drsq;
+              const flt_t switch1 = drsq * (drsq * drsq + (flt_t)3.0 * cut2) *
+                  inv_denom_lj;
+              const flt_t switch2 = (flt_t)12.0 * rsq * cut2 * inv_denom_lj;
+              if (EFLAG) {
+                #ifndef INTEL_VMASK
+                if (rsq > cut_lj_innersq) {
+                #endif
+                  forcelj = forcelj * switch1 + evdwl * switch2;
+                  evdwl *= switch1;
+                #ifndef INTEL_VMASK
+                }
+                #endif
+              } else {
+                const flt_t philj = r6inv * (lji[jtype].z*r6inv -
+                    lji[jtype].w);
+                #ifndef INTEL_VMASK
+                if (rsq > cut_lj_innersq)
+                #endif
+                  forcelj =  forcelj * switch1 + philj * switch2;
+              }
+            #ifdef INTEL_VMASK
+            }
+            #endif
+
+          #ifdef INTEL_VMASK
+          }
+          #else
+          if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
+          #endif
+	  if (sbindex) {
+  	    const flt_t factor_coul = special_coul[sbindex];
+	    forcecoul *= factor_coul;
+	    const flt_t factor_lj = special_lj[sbindex];
+	    forcelj *= factor_lj;
+	    if (EFLAG) evdwl *= factor_lj;
+          }
+
+          const flt_t fpair = (forcecoul + forcelj) * r2inv;
+          const flt_t fpx = fpair * tdelx[jj];
+          fxtmp += fpx;
+          if (NEWTON_PAIR) f[j].x -= fpx;
+          const flt_t fpy = fpair * tdely[jj];
+          fytmp += fpy;
+          if (NEWTON_PAIR) f[j].y -= fpy;
+          const flt_t fpz = fpair * tdelz[jj];
+          fztmp += fpz;
+          if (NEWTON_PAIR) f[j].z -= fpz;
+
+          if (EFLAG) {
+            sevdwl += evdwl;
+            secoul += forcecoul;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * forcecoul;
+              if (NEWTON_PAIR)
+                f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * forcecoul;
+            }
+          }
+          if (NEWTON_PAIR == 0)
+            IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+                                  fpx, fpy, fpz);
+        } // for jj
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+        IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
+      } // for ii
+
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
+    } // end of omp parallel region
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) {
+        oevdwl *= (acc_t)0.5;
+        oecoul *= (acc_t)0.5;
+      }
+      ev_global[0] = oevdwl;
+      ev_global[1] = oecoul;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
+      }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
+    }
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end of offload region
+
+  if (offload)
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+  else
+    fix->stop_watch(TIME_HOST_PAIR);
+
+  if (EFLAG || vflag)
+    fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
+  else
+    fix->add_result_array(f_start, 0, offload);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmIntel::init_style()
+{
+  PairLJCharmmCoulCharmm::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
+  neighbor->requests[neighbor->nrequest-1]->intel = 1;
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast(modify->fix[ifix]);
+
+  fix->pair_init_check();
+  #ifdef _LMP_INTEL_OFFLOAD
+  _cop = fix->coprocessor_number();
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    pack_force_const(force_const_single, fix->get_mixed_buffers());
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    pack_force_const(force_const_double, fix->get_double_buffers());
+  else
+    pack_force_const(force_const_single, fix->get_single_buffers());
+}
+
+template 
+void PairLJCharmmCoulCharmmIntel::pack_force_const(ForceConst &fc,
+                                          IntelBuffers *buffers)
+{
+  int off_ccache = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop >= 0) off_ccache = 1;
+  #endif
+  buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+  _ccache_stride = buffers->ccache_stride();
+
+  int tp1 = atom->ntypes + 1;
+
+  fc.set_ntypes(tp1, memory, _cop);
+  buffers->set_ntypes(tp1);
+  flt_t **cutneighsq = buffers->get_cutneighsq();
+
+  // Repeat cutsq calculation because done after call to init_style
+  double cut, cutneigh;
+  if (cut_lj > cut_coul)
+    error->all(FLERR,
+         "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i, j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+      }
+    }
+  }
+
+  cut_coul_innersq = cut_coul_inner * cut_coul_inner;
+  cut_lj_innersq = cut_lj_inner * cut_lj_inner;
+  cut_ljsq = cut_lj * cut_lj;
+  cut_coulsq = cut_coul * cut_coul;
+  cut_bothsq = MAX(cut_ljsq, cut_coulsq);
+
+  fc.cut_coulsq = cut_coulsq;
+  fc.cut_ljsq = cut_ljsq;
+  fc.cut_coul_innersq = cut_coul_innersq;
+  fc.cut_lj_innersq = cut_lj_innersq;
+
+  for (int i = 0; i < 4; i++) {
+    fc.special_lj[i] = force->special_lj[i];
+    fc.special_coul[i] = force->special_coul[i];
+    fc.special_coul[0] = 1.0;
+    fc.special_lj[0] = 1.0;
+  }
+
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
+      fc.lj[i][j].x = lj1[i][j];
+      fc.lj[i][j].y = lj2[i][j];
+      fc.lj[i][j].z = lj3[i][j];
+      fc.lj[i][j].w = lj4[i][j];
+      fc.cutsq[i][j] = cutsq[i][j];
+    }
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop < 0) return;
+  flt_t * special_lj = fc.special_lj;
+  flt_t * special_coul = fc.special_coul;
+  flt_t * cutsq = fc.cutsq[0];
+  LJ_T * lj = fc.lj[0];
+  flt_t * ocutneighsq = cutneighsq[0];
+  int tp1sq = tp1 * tp1;
+  #pragma offload_transfer target(mic:_cop) \
+    in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
+    in(cutsq,lj: length(tp1sq) alloc_if(0) free_if(0)) \
+    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairLJCharmmCoulCharmmIntel::ForceConst::set_ntypes(
+  const int ntypes, Memory *memory, const int cop) {
+  if (ntypes != _ntypes) {
+    if (_ntypes > 0) {
+      #ifdef _LMP_INTEL_OFFLOAD
+      flt_t * ospecial_lj = special_lj;
+      flt_t * ospecial_coul = special_coul;
+      flt_t * ocutsq = cutsq[0];
+      typename IntelBuffers::vec4_t * olj = lj[0];
+      if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
+          ospecial_coul != NULL && cop >= 0) {
+        #pragma offload_transfer target(mic:cop) \
+          nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
+          nocopy(ocutsq, olj: alloc_if(0) free_if(1))
+      }
+      #endif
+
+      _memory->destroy(cutsq);
+      _memory->destroy(lj);
+    }
+    if (ntypes > 0) {
+      _cop = cop;
+      memory->create(cutsq,ntypes,ntypes,"fc.cutsq");
+      memory->create(lj,ntypes,ntypes,"fc.lj");
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      flt_t * ospecial_lj = special_lj;
+      flt_t * ospecial_coul = special_coul;
+      flt_t * ocutsq = cutsq[0];
+      typename IntelBuffers::vec4_t * olj = lj[0];
+      int tp1sq = ntypes*ntypes;
+      if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
+          ospecial_coul != NULL && cop >= 0) {
+        #pragma offload_transfer target(mic:cop) \
+          nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
+          nocopy(ospecial_coul: length(4) alloc_if(1) free_if(0)) \
+          nocopy(ocutsq,olj: length(tp1sq) alloc_if(1) free_if(0))
+      }
+      #endif
+    }
+  }
+  _ntypes=ntypes;
+  _memory=memory;
+}
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h
new file mode 100644
index 0000000000..64d6077477
--- /dev/null
+++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h
@@ -0,0 +1,100 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/charmm/intel,PairLJCharmmCoulCharmmIntel)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_INTEL_H
+#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_INTEL_H
+
+#include "pair_lj_charmm_coul_charmm.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCharmmCoulCharmmIntel : public PairLJCharmmCoulCharmm {
+
+ public:
+  PairLJCharmmCoulCharmmIntel(class LAMMPS *);
+  virtual ~PairLJCharmmCoulCharmmIntel();
+
+  virtual void compute(int, int);
+  void init_style();
+
+  typedef struct { float x,y,z; int w; } sng4_t;
+
+ private:
+  FixIntel *fix;
+  int _cop, _ccache_stride;
+
+  template  class ForceConst;
+  template 
+  void compute(int eflag, int vflag, IntelBuffers *buffers,
+               const ForceConst &fc);
+  template 
+  void eval(const int offload, const int vflag,
+            IntelBuffers * buffers,
+            const ForceConst &fc, const int astart, const int aend);
+
+  template 
+  void pack_force_const(ForceConst &fc,
+                        IntelBuffers *buffers);
+
+  // ----------------------------------------------------------------------
+  template 
+  class ForceConst {
+   public:
+    _alignvar(flt_t special_coul[4],64);
+    _alignvar(flt_t special_lj[4],64);
+    flt_t **cutsq;
+    flt_t cut_coulsq, cut_ljsq;
+    flt_t cut_coul_innersq, cut_lj_innersq;
+    typename IntelBuffers::vec4_t **lj;
+
+    ForceConst() : _ntypes(0) {}
+    ~ForceConst() { set_ntypes(0,NULL,_cop); }
+
+    void set_ntypes(const int ntypes, Memory *memory, const int cop);
+
+   private:
+    int _ntypes, _cop;
+    Memory *_memory;
+  };
+  ForceConst force_const_single;
+  ForceConst force_const_double;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: The 'package intel' command is required for /intel styles
+
+Self-explanatory.
+
+E: Intel varient of lj/charmm/coul/charmm expects lj cutoff<=coulombic
+
+The intel accelerated version of the CHARMM style requires that the
+Lennard-Jones cutoff is not greater than the coulombic cutoff.
+
+*/
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
index fe99525122..a2680cdff4 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -586,8 +586,8 @@ void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst &fc,
     fc.special_lj[0] = 1.0;
   }
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       fc.lj[i][j].x = lj1[i][j];
       fc.lj[i][j].y = lj2[i][j];
       fc.lj[i][j].z = lj3[i][j];
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
index e9775d6ec5..c0bf6f35c6 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -544,8 +544,8 @@ void PairLJCutCoulLongIntel::pack_force_const(ForceConst &fc,
     fc.special_lj[0] = 1.0;
   }
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       if (cutsq[i][j] < cut_ljsq[i][j])
         error->all(FLERR,
          "Intel variant of lj/cut/coul/long expects lj cutoff<=coulombic");
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index 4871821842..f5a7999ee2 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -437,8 +437,8 @@ void PairLJCutIntel::pack_force_const(ForceConst &fc,
     fc.special_lj[0] = 1.0;
   }
 
-  for (int i = 0; i < tp1; i++) {
-    for (int j = 0; j < tp1; j++) {
+  for (int i = 1; i < tp1; i++) {
+    for (int j = 1; j < tp1; j++) {
       fc.ljc12o[i][j].lj1 = lj1[i][j];
       fc.ljc12o[i][j].lj2 = lj2[i][j];
       fc.lj34[i][j].lj3 = lj3[i][j];
diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp
new file mode 100644
index 0000000000..006830a5fa
--- /dev/null
+++ b/src/USER-INTEL/pair_rebo_intel.cpp
@@ -0,0 +1,42 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#include "pair_rebo_intel.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) {}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairREBOIntel::settings(int narg, char **arg)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+  cutlj = 0.0;
+  ljflag = torflag = 0;
+  //
+  // this one parameter for C-C interactions is different in REBO vs AIREBO
+  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
+  
+  PCCf_2_0 = 0.0;
+}
diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h
new file mode 100644
index 0000000000..e76279a248
--- /dev/null
+++ b/src/USER-INTEL/pair_rebo_intel.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(rebo/intel,PairREBOIntel)
+
+#else
+
+#ifndef LMP_PAIR_REBO_INTEL_H
+#define LMP_PAIR_REBO_INTEL_H
+
+#include "pair_airebo_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairREBOIntel : public PairAIREBOIntel {
+ public:
+  PairREBOIntel(class LAMMPS *);
+  virtual void settings(int, char **);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp
index 7a6b7afd92..fff104f39b 100644
--- a/src/USER-INTEL/pair_sw_intel.cpp
+++ b/src/USER-INTEL/pair_sw_intel.cpp
@@ -345,16 +345,17 @@ void PairSWIntel::eval(const int offload, const int vflag,
             if (jj < jnumhalf) ejnumhalf++;
           }
         }
-        int ejnum_pad = ejnum;
 
-        while ( (ejnum_pad % pad_width) != 0) {
-          tdelx[ejnum_pad] = (flt_t)0.0;
-          tdely[ejnum_pad] = (flt_t)0.0;
-          tdelz[ejnum_pad] = (flt_t)0.0;
-          trsq[ejnum_pad] = p2[3].cutsq + (flt_t)1.0;
-          tj[ejnum_pad] = nall;
-          if (!ONETYPE) tjtype[ejnum_pad] = 0;
-          ejnum_pad++;
+	int ejrem = ejnum & (pad_width - 1);
+	if (ejrem) ejrem = pad_width - ejrem;
+	const int ejnum_pad = ejnum + ejrem;
+	for (int jj = ejnum; jj < ejnum_pad; jj++) {
+          tdelx[jj] = (flt_t)0.0;
+          tdely[jj] = (flt_t)0.0;
+          tdelz[jj] = (flt_t)0.0;
+          trsq[jj] = p2[3].cutsq + (flt_t)1.0;
+          tj[jj] = nall;
+          if (!ONETYPE) tjtype[jj] = 0;
         }
 
         #if defined(LMP_SIMD_COMPILER)
diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp
index 9e0a888638..a59fe12f5b 100644
--- a/src/USER-INTEL/pair_tersoff_intel.cpp
+++ b/src/USER-INTEL/pair_tersoff_intel.cpp
@@ -1372,7 +1372,7 @@ void IntelKernelTersoff::attractive_vector(
   fvec vrij_hatx = vrijinv * vdijx;
   fvec vrij_haty = vrijinv * vdijy;
   fvec vrij_hatz = vrijinv * vdijz;
-  fvec rikinv = invsqrt(rsq2);
+  fvec rikinv = v::invsqrt(rsq2);
   fvec rik_hatx = rikinv * dikx;
   fvec rik_haty = rikinv * diky;
   fvec rik_hatz = rikinv * dikz;
diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp
index 1269579ff4..bd41f8b531 100644
--- a/src/USER-INTEL/pppm_disp_intel.cpp
+++ b/src/USER-INTEL/pppm_disp_intel.cpp
@@ -20,7 +20,10 @@
 #include 
 #include "pppm_disp_intel.h"
 #include "atom.h"
+#include "comm.h"
+#include "domain.h"
 #include "error.h"
+#include "modify.h"
 #include "fft3d_wrap.h"
 #include "gridcomm.h"
 #include "math_const.h"
diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp
index f1cfe591f2..30f8f4c5c0 100644
--- a/src/USER-INTEL/pppm_intel.cpp
+++ b/src/USER-INTEL/pppm_intel.cpp
@@ -23,7 +23,10 @@
 #include 
 #include "pppm_intel.h"
 #include "atom.h"
+#include "comm.h"
+#include "domain.h"
 #include "error.h"
+#include "modify.h"
 #include "fft3d_wrap.h"
 #include "gridcomm.h"
 #include "math_const.h"
@@ -66,11 +69,7 @@ PPPMIntel::PPPMIntel(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
   rho_lookup = drho_lookup = NULL;
   rho_points = 0;
 
-  vdxy_brick = vdz0_brick = NULL;
-  work3 = NULL;
-  cg_pack = NULL;
-
-  _use_table = _use_packing = _use_lrt = 0;
+  _use_table = _use_lrt = 0;
 }
 
 PPPMIntel::~PPPMIntel()
@@ -82,12 +81,6 @@ PPPMIntel::~PPPMIntel()
 
   memory->destroy(rho_lookup);
   memory->destroy(drho_lookup);
-
-  memory->destroy3d_offset(vdxy_brick, nzlo_out, nylo_out, 2*nxlo_out);
-  memory->destroy3d_offset(vdz0_brick, nzlo_out, nylo_out, 2*nxlo_out);
-  memory->destroy(work3);
-
-  delete cg_pack;
 }
 
 /* ----------------------------------------------------------------------
@@ -141,36 +134,6 @@ void PPPMIntel::init()
   if (order > INTEL_P3M_MAXORDER)
     error->all(FLERR,"PPPM order greater than supported by USER-INTEL\n");
 
-  _use_packing = (order == 7) && (INTEL_VECTOR_WIDTH == 16)
-                              && (sizeof(FFT_SCALAR) == sizeof(float))
-                              && (differentiation_flag == 0);
-  if (_use_packing) {
-    memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
-    memory->destroy3d_offset(vdxy_brick, nzlo_out, nylo_out, 2*nxlo_out);
-    create3d_offset(vdxy_brick, nzlo_out, nzhi_out+2,
-		    nylo_out, nyhi_out, 2*nxlo_out, 2*nxhi_out+1,
-		    "pppmintel:vdxy_brick");
-    memory->destroy3d_offset(vdz0_brick, nzlo_out, nylo_out, 2*nxlo_out);
-    create3d_offset(vdz0_brick, nzlo_out, nzhi_out+2,
-		    nylo_out, nyhi_out, 2*nxlo_out, 2*nxhi_out+1,
-		    "pppmintel:vdz0_brick");
-    memory->destroy(work3);
-    memory->create(work3, 2*nfft_both, "pppmintel:work3");
-
-    // new communicator for the double-size bricks
-    delete cg_pack;
-    int (*procneigh)[2] = comm->procneigh;
-    cg_pack = new GridComm(lmp,world,2,0, 2*nxlo_in,2*nxhi_in+1,nylo_in,
-                           nyhi_in,nzlo_in,nzhi_in, 2*nxlo_out,2*nxhi_out+1,
-                           nylo_out,nyhi_out,nzlo_out,nzhi_out,
-                           procneigh[0][0],procneigh[0][1],procneigh[1][0],
-                           procneigh[1][1],procneigh[2][0],procneigh[2][1]);
-
-    cg_pack->ghost_notify();
-    cg_pack->setup();
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -272,18 +235,13 @@ void PPPMIntel::compute_first(int eflag, int vflag)
   // also performs per-atom calculations via poisson_peratom()
 
   if (differentiation_flag == 1) poisson_ad();
-  else poisson_ik_intel();
+  else poisson_ik();
 
   // all procs communicate E-field values
   // to fill ghost cells surrounding their 3d bricks
 
   if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
-  else {
-    if (_use_packing)
-      cg_pack->forward_comm(this,FORWARD_IK);
-    else
-      cg->forward_comm(this,FORWARD_IK);
-  }
+  else cg->forward_comm(this,FORWARD_IK);
 
   // extra per-atom energy/virial communication
 
@@ -604,7 +562,7 @@ void PPPMIntel::make_rho(IntelBuffers *buffers)
    interpolate from grid to get electric field & force on my particles for ik
 ------------------------------------------------------------------------- */
 
-template
+template
 void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
 {
   // loop over my charges, interpolate electric field from nearby grid points
@@ -649,9 +607,9 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
       int ny = part2grid[i][1];
       int nz = part2grid[i][2];
 
-      int nxsum = (use_packing ? 2 : 1) * (nx + nlower);
+      int nxsum = nx + nlower;
       int nysum = ny + nlower;
-      int nzsum = nz + nlower;;
+      int nzsum = nz + nlower;
 
       FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
       FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
@@ -668,12 +626,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
         #pragma simd
         #endif
         for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
-          if (use_packing) {
-            rho0[2 * k] = rho_lookup[idx][k];
-            rho0[2 * k + 1] = rho_lookup[idx][k];
-          } else {
-            rho0[k] = rho_lookup[idx][k];
-          }
+	  rho0[k] = rho_lookup[idx][k];
           rho1[k] = rho_lookup[idy][k];
           rho2[k] = rho_lookup[idz][k];
         }
@@ -690,12 +643,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
             r2 = rho_coeff[l][k] + r2*dy;
             r3 = rho_coeff[l][k] + r3*dz;
           }
-          if (use_packing) {
-            rho0[2 * (k-nlower)] = r1;
-            rho0[2 * (k-nlower) + 1] = r1;
-          } else {
-            rho0[k-nlower] = r1;
-          }
+	  rho0[k-nlower] = r1;
           rho1[k-nlower] = r2;
           rho2[k-nlower] = r3;
         }
@@ -722,18 +670,12 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
           #if defined(LMP_SIMD_COMPILER)
           #pragma simd
           #endif
-          for (int l = 0; l < (use_packing ? 2 : 1) *
-                 INTEL_P3M_ALIGNED_MAXORDER; l++) {
+          for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
             int mx = l+nxsum;
             FFT_SCALAR x0 = y0*rho0[l];
-            if (use_packing) {
-              ekxy_arr[l] -= x0*vdxy_brick[mz][my][mx];
-              ekz0_arr[l] -= x0*vdz0_brick[mz][my][mx];
-            } else {
-              ekx_arr[l] -= x0*vdx_brick[mz][my][mx];
-              eky_arr[l] -= x0*vdy_brick[mz][my][mx];
-              ekz_arr[l] -= x0*vdz_brick[mz][my][mx];
-            }
+	    ekx_arr[l] -= x0*vdx_brick[mz][my][mx];
+	    eky_arr[l] -= x0*vdy_brick[mz][my][mx];
+	    ekz_arr[l] -= x0*vdz_brick[mz][my][mx];
           }
         }
       }
@@ -741,18 +683,10 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
       FFT_SCALAR ekx, eky, ekz;
       ekx = eky = ekz = ZEROF;
 
-      if (use_packing) {
-        for (int l = 0; l < 2*order; l += 2) {
-          ekx += ekxy_arr[l];
-          eky += ekxy_arr[l+1];
-          ekz += ekz0_arr[l];
-        }
-      } else {
-        for (int l = 0; l < order; l++) {
-          ekx += ekx_arr[l];
-          eky += eky_arr[l];
-          ekz += ekz_arr[l];
-        }
+      for (int l = 0; l < order; l++) {
+	ekx += ekx_arr[l];
+	eky += eky_arr[l];
+	ekz += ekz_arr[l];
       }
 
       // convert E-field to force
@@ -965,137 +899,6 @@ void PPPMIntel::fieldforce_ad(IntelBuffers *buffers)
   }
 }
 
-/* ----------------------------------------------------------------------
-   FFT-based Poisson solver for ik
-   Does special things for packing mode to avoid repeated copies
-------------------------------------------------------------------------- */
-
-void PPPMIntel::poisson_ik_intel()
-{
-  if (_use_packing == 0) {
-    poisson_ik();
-    return;
-  }
-
-  int i,j,k,n;
-  double eng;
-
-  // transform charge density (r -> k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] = density_fft[i];
-    work1[n++] = ZEROF;
-  }
-
-  fft1->compute(work1,work1,1);
-
-  // global energy and virial contribution
-
-  double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
-  double s2 = scaleinv*scaleinv;
-
-  if (eflag_global || vflag_global) {
-    if (vflag_global) {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        eng = s2 * greensfn[i] * (work1[n]*work1[n] +
-                                  work1[n+1]*work1[n+1]);
-        for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
-        if (eflag_global) energy += eng;
-        n += 2;
-      }
-    } else {
-      n = 0;
-      for (i = 0; i < nfft; i++) {
-        energy +=
-          s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
-        n += 2;
-      }
-    }
-  }
-
-  // scale by 1/total-grid-pts to get rho(k)
-  // multiply by Green's function to get V(k)
-
-  n = 0;
-  for (i = 0; i < nfft; i++) {
-    work1[n++] *= scaleinv * greensfn[i];
-    work1[n++] *= scaleinv * greensfn[i];
-  }
-
-  // extra FFTs for per-atom energy/virial
-
-  if (evflag_atom) poisson_peratom();
-
-  // triclinic system
-
-  if (triclinic) {
-    poisson_ik_triclinic();
-    return;
-  }
-
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
-  // FFT leaves data in 3d brick decomposition
-  // copy it into inner portion of vdx,vdy,vdz arrays
-
-  // x direction gradient
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkx[i]*work1[n+1];
-        work2[n+1] = -fkx[i]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  // y direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work3[n] = fky[j]*work1[n+1];
-        work3[n+1] = -fky[j]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work3,work3,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdxy_brick[k][j][2*i] = work2[n];
-        vdxy_brick[k][j][2*i+1] = work3[n];
-        n += 2;
-      }
-
-  // z direction gradient
-
-  n = 0;
-  for (k = nzlo_fft; k <= nzhi_fft; k++)
-    for (j = nylo_fft; j <= nyhi_fft; j++)
-      for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkz[k]*work1[n+1];
-        work2[n+1] = -fkz[k]*work1[n];
-        n += 2;
-      }
-
-  fft2->compute(work2,work2,-1);
-
-  n = 0;
-  for (k = nzlo_in; k <= nzhi_in; k++)
-    for (j = nylo_in; j <= nyhi_in; j++)
-      for (i = nxlo_in; i <= nxhi_in; i++) {
-        vdz0_brick[k][j][2*i] = work2[n];
-        vdz0_brick[k][j][2*i+1] = 0.;
-        n += 2;
-      }
-}
-
 /* ----------------------------------------------------------------------
    precompute rho coefficients as a lookup table to save time in make_rho
    and fieldforce.  Instead of doing this polynomial for every atom 6 times
@@ -1141,46 +944,6 @@ void PPPMIntel::precompute_rho()
   }
 }
 
-/* ----------------------------------------------------------------------
-   pack own values to buf to send to another proc
-------------------------------------------------------------------------- */
-
-void PPPMIntel::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  int n = 0;
-
-  if ((flag == FORWARD_IK) && _use_packing) {
-    FFT_SCALAR *xsrc = &vdxy_brick[nzlo_out][nylo_out][2*nxlo_out];
-    FFT_SCALAR *zsrc = &vdz0_brick[nzlo_out][nylo_out][2*nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      buf[n++] = xsrc[list[i]];
-      buf[n++] = zsrc[list[i]];
-    }
-  } else {
-    PPPM::pack_forward(flag, buf, nlist, list);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   unpack another proc's own values from buf and set own ghost values
-------------------------------------------------------------------------- */
-
-void PPPMIntel::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
-{
-  int n = 0;
-
-  if ((flag == FORWARD_IK) && _use_packing) {
-    FFT_SCALAR *xdest = &vdxy_brick[nzlo_out][nylo_out][2*nxlo_out];
-    FFT_SCALAR *zdest = &vdz0_brick[nzlo_out][nylo_out][2*nxlo_out];
-    for (int i = 0; i < nlist; i++) {
-      xdest[list[i]] = buf[n++];
-      zdest[list[i]] = buf[n++];
-    }
-  } else {
-    PPPM::unpack_forward(flag, buf, nlist, list);
-  }
-}
-
 /* ----------------------------------------------------------------------
    memory usage of local arrays
 ------------------------------------------------------------------------- */
@@ -1201,14 +964,6 @@ double PPPMIntel::memory_usage()
       bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
     }
   }
-  if (_use_packing) {
-    bytes += 2 * (nzhi_out + 2 - nzlo_out + 1) * (nyhi_out - nylo_out + 1)
-               * (2 * nxhi_out + 1 - 2 * nxlo_out + 1) * sizeof(FFT_SCALAR);
-    bytes -= 3 * (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1)
-               * (nzhi_out - nzlo_out + 1) * sizeof(FFT_SCALAR);
-    bytes += 2 * nfft_both * sizeof(FFT_SCALAR);
-    bytes += cg_pack->memory_usage();
-  }
   return bytes;
 }
 
diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h
index 5bffabe0e5..2a57372558 100644
--- a/src/USER-INTEL/pppm_intel.h
+++ b/src/USER-INTEL/pppm_intel.h
@@ -38,8 +38,6 @@ class PPPMIntel : public PPPM {
   virtual ~PPPMIntel();
   virtual void init();
   virtual void compute(int, int);
-  virtual void pack_forward(int, FFT_SCALAR *, int, int *);
-  virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
   virtual double memory_usage();
   void compute_first(int, int);
   void compute_second(int, int);
@@ -64,12 +62,6 @@ class PPPMIntel : public PPPM {
   FFT_SCALAR **drho_lookup;
   FFT_SCALAR half_rho_scale, half_rho_scale_plus;
 
-  int _use_packing;
-  FFT_SCALAR ***vdxy_brick;
-  FFT_SCALAR ***vdz0_brick;
-  FFT_SCALAR *work3;
-  class GridComm *cg_pack;
-
   #ifdef _LMP_INTEL_OFFLOAD
   int _use_base;
   #endif
@@ -92,23 +84,14 @@ class PPPMIntel : public PPPM {
       make_rho(buffers);
     }
   }
-  void poisson_ik_intel();
-  template
+  template
   void fieldforce_ik(IntelBuffers *buffers);
   template
   void fieldforce_ik(IntelBuffers *buffers) {
     if (_use_table == 1) {
-      if (_use_packing == 1) {
-        fieldforce_ik(buffers);
-      } else {
-        fieldforce_ik(buffers);
-      }
+      fieldforce_ik(buffers);
     } else {
-      if (_use_packing == 1) {
-        fieldforce_ik(buffers);
-      } else {
-        fieldforce_ik(buffers);
-      }
+      fieldforce_ik(buffers);
     }
   }
   template
diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp
index 81f4586143..1b9c305e9c 100644
--- a/src/USER-INTEL/verlet_lrt_intel.cpp
+++ b/src/USER-INTEL/verlet_lrt_intel.cpp
@@ -68,7 +68,7 @@ void VerletLRTIntel::init()
 
   _intel_kspace = (PPPMIntel*)(force->kspace_match("pppm/intel", 0));
 
-  #ifdef LMP_INTEL_NOLRT
+  #ifndef LMP_INTEL_USELRT
   error->all(FLERR,
              "LRT otion for Intel package disabled at compile time");
   #endif
@@ -142,7 +142,7 @@ void VerletLRTIntel::setup(int flag)
   domain->image_check();
   domain->box_too_small_check();
   modify->setup_pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
   neighbor->ncalls = 0;
 
   // compute all forces
@@ -276,7 +276,7 @@ void VerletLRTIntel::run(int n)
         modify->pre_neighbor();
         timer->stamp(Timer::MODIFY);
       }
-      neighbor->build();
+      neighbor->build(1);
       timer->stamp(Timer::NEIGH);
     }
 
diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h
index 0521b161c7..7380cc6376 100644
--- a/src/USER-INTEL/verlet_lrt_intel.h
+++ b/src/USER-INTEL/verlet_lrt_intel.h
@@ -23,8 +23,7 @@ IntegrateStyle(verlet/lrt/intel,VerletLRTIntel)
 #include "verlet.h"
 #include "pppm_intel.h"
 
-#ifndef LMP_INTEL_NOLRT
-
+#ifdef LMP_INTEL_USELRT
 #ifdef LMP_INTEL_LRT11
 #define _LMP_INTEL_LRT_11
 #include 
@@ -42,7 +41,7 @@ class VerletLRTIntel : public Verlet {
   VerletLRTIntel(class LAMMPS *, int, char **);
   virtual ~VerletLRTIntel();
   virtual void init();
-  virtual void setup(int flag = 1);
+  virtual void setup(int flag);
   virtual void run(int);
 
  protected:
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index b5383fe1a6..42e8eae3d2 100644
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -51,6 +51,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
   rigid_flag = 1;
   create_attribute = 1;
   virial_flag = 1;
+  thermo_virial = 1;
 
   // perform initial allocation of atom-based arrays
   // register with Atom class
@@ -153,7 +154,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
     for (ibody = 0; ibody < nbody; ibody++) {
       igroups[ibody] = group->find(arg[5+ibody]);
       if (igroups[ibody] == -1)
-	error->all(FLERR,"Could not find fix lb/rigid/pc/sphere group ID");
+        error->all(FLERR,"Could not find fix lb/rigid/pc/sphere group ID");
     }
 
     int *mask = atom->mask;
@@ -163,11 +164,11 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
     for (i = 0; i < nlocal; i++) {
       body[i] = -1;
       if (mask[i] & groupbit)
-	for (ibody = 0; ibody < nbody; ibody++)
-	  if (mask[i] & group->bitmask[igroups[ibody]]) {
-	    if (body[i] >= 0) flag = 1;
-	    body[i] = ibody;
-	  }
+        for (ibody = 0; ibody < nbody; ibody++)
+          if (mask[i] & group->bitmask[igroups[ibody]]) {
+            if (body[i] >= 0) flag = 1;
+            body[i] = ibody;
+          }
     }
 
     int flagall;
@@ -250,10 +251,10 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
 
       int count = 0;
       for (int m = mlo; m <= mhi; m++) {
-	fflag[m-1][0] = xflag;
-	fflag[m-1][1] = yflag;
-	fflag[m-1][2] = zflag;
-	count++;
+        fflag[m-1][0] = xflag;
+        fflag[m-1][1] = yflag;
+        fflag[m-1][2] = zflag;
+        count++;
       }
       if (count == 0) error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
 
@@ -277,10 +278,10 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
 
       int count = 0;
       for (int m = mlo; m <= mhi; m++) {
-	tflag[m-1][0] = xflag;
-	tflag[m-1][1] = yflag;
-	tflag[m-1][2] = zflag;
-	count++;
+        tflag[m-1][0] = xflag;
+        tflag[m-1][1] = yflag;
+        tflag[m-1][2] = zflag;
+        count++;
       }
       if (count == 0) error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
 
@@ -291,7 +292,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
       inner_nodes = 1;
       igroupinner = group->find(arg[iarg+1]);
       if(igroupinner == -1)
-	error->all(FLERR,"Could not find fix lb/rigid/pc/sphere innerNodes group ID");
+        error->all(FLERR,"Could not find fix lb/rigid/pc/sphere innerNodes group ID");
       iarg += 2;
     } else error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
   }
@@ -332,7 +333,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
     for(ibody=0; ibodybitmask[igroupinner])){
-	if(body[i] >= 0) ncount[body[i]]++;
+        if(body[i] >= 0) ncount[body[i]]++;
       }
     }
 
@@ -379,17 +380,17 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
    if(inner_nodes == 1){
      for(int j=0; jbitmask[igroupinner]) && !(mask[j] & groupbit_lb_fluid))
-	 error->one(FLERR,"use the innerNodes keyword in the lb/rigid/pc/sphere fix for atoms which do not interact with the lb/fluid");
+         error->one(FLERR,"use the innerNodes keyword in the lb/rigid/pc/sphere fix for atoms which do not interact with the lb/fluid");
 
   // If inner nodes are present, which should not interact with the fluid, make
   // sure these are not used by the lb/fluid fix to apply a force to the fluid.
        if((mask[j] & groupbit) && (mask[j] & groupbit_lb_fluid) && (mask[j] & group->bitmask[igroupinner]))
-	 error->one(FLERR,"the inner nodes specified in lb/rigid/pc/sphere should not be included in the lb/fluid fix");
+         error->one(FLERR,"the inner nodes specified in lb/rigid/pc/sphere should not be included in the lb/fluid fix");
      }
    }else{
      for(int j=0; jone(FLERR,"use the innerNodes keyword in the lb/rigid/pc/sphere fix for atoms which do not interact with the lb/fluid");
+         error->one(FLERR,"use the innerNodes keyword in the lb/rigid/pc/sphere fix for atoms which do not interact with the lb/fluid");
      }
    }
 
@@ -519,9 +520,9 @@ void FixLbRigidPCSphere::init()
     else massone = mass[type[i]];
 
     if ((xbox && !periodicity[0]) || (ybox && !periodicity[1]) ||
-	(zbox && !periodicity[2]))
-	error->one(FLERR,"Fix lb/rigid/pc/sphere atom has non-zero image flag "
-		   "in a non-periodic dimension");
+        (zbox && !periodicity[2]))
+        error->one(FLERR,"Fix lb/rigid/pc/sphere atom has non-zero image flag "
+                   "in a non-periodic dimension");
 
     xunwrap = x[i][0] + xbox*xprd;
     yunwrap = x[i][1] + ybox*yprd;
@@ -533,7 +534,7 @@ void FixLbRigidPCSphere::init()
     sum[ibody][3] += massone;
     if(inner_nodes == 1){
       if(!(mask[i] & group->bitmask[igroupinner])){
-	sum[ibody][4] += massone;
+        sum[ibody][4] += massone;
       }
     }else{
       sum[ibody][4] += massone;
@@ -563,22 +564,22 @@ void FixLbRigidPCSphere::init()
     if(body[i] < 0) continue;
     if(inner_nodes == 1){
       if(!(mask[i] & group->bitmask[igroupinner])){
-	ibody = body[i];
+        ibody = body[i];
 
-	xbox = (image[i] & IMGMASK) - IMGMAX;
-	ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-	zbox = (image[i] >> IMG2BITS) - IMGMAX;
+        xbox = (image[i] & IMGMASK) - IMGMAX;
+        ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
+        zbox = (image[i] >> IMG2BITS) - IMGMAX;
 
-	xunwrap = x[i][0] + xbox*xprd;
-	yunwrap = x[i][1] + ybox*yprd;
-	zunwrap = x[i][2] + zbox*zprd;
+        xunwrap = x[i][0] + xbox*xprd;
+        yunwrap = x[i][1] + ybox*yprd;
+        zunwrap = x[i][2] + zbox*zprd;
 
-	dx = xunwrap - xcm[ibody][0];
-	dy = yunwrap - xcm[ibody][1];
-	dz = zunwrap - xcm[ibody][2];
+        dx = xunwrap - xcm[ibody][0];
+        dy = yunwrap - xcm[ibody][1];
+        dz = zunwrap - xcm[ibody][2];
 
-	sum[ibody][0] += dx*dx + dy*dy + dz*dz;
-	sum[ibody][1] += Gamma[type[i]];
+        sum[ibody][0] += dx*dx + dy*dy + dz*dz;
+        sum[ibody][1] += Gamma[type[i]];
       }
     }else{
       ibody = body[i];
@@ -613,16 +614,16 @@ void FixLbRigidPCSphere::init()
     if(body[i] < 0) continue;
     if(inner_nodes == 1){
       if(!(mask[i] & group->bitmask[igroupinner])){
-	ibody = body[i];
+        ibody = body[i];
 
-	if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps)
-	  error->one(FLERR,"All atoms in a rigid body must have the same gamma value");
+        if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps)
+          error->one(FLERR,"All atoms in a rigid body must have the same gamma value");
       }
     }else{
       ibody = body[i];
 
-	if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps)
-	  error->one(FLERR,"All atoms in a rigid body must have the same gamma value");
+        if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps)
+          error->one(FLERR,"All atoms in a rigid body must have the same gamma value");
     }
   }
 
@@ -744,14 +745,15 @@ void FixLbRigidPCSphere::setup(int vflag)
   // Set the velocities
   set_v();
 
-  if (vflag_global)
-    for (n = 0; n < 6; n++) virial[n] *= 2.0;
-  if (vflag_atom) {
-    for (i = 0; i < nlocal; i++)
-      for (n = 0; n < 6; n++)
-	vatom[i][n] *= 2.0;
+  if (evflag) {
+    if (vflag_global)
+      for (n = 0; n < 6; n++) virial[n] *= 2.0;
+    if (vflag_atom) {
+      for (i = 0; i < nlocal; i++)
+        for (n = 0; n < 6; n++)
+          vatom[i][n] *= 2.0;
+    }
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -792,9 +794,9 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
 
     if(inner_nodes == 1){
       if(!(mask[i] & group->bitmask[igroupinner])){
-	sum[ibody][0] += up[i][0]*massone;
-	sum[ibody][1] += up[i][1]*massone;
-	sum[ibody][2] += up[i][2]*massone;
+        sum[ibody][0] += up[i][0]*massone;
+        sum[ibody][1] += up[i][1]*massone;
+        sum[ibody][2] += up[i][2]*massone;
       }
     }else{
       sum[ibody][0] += up[i][0]*massone;
@@ -829,23 +831,23 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
 
     if(inner_nodes == 1){
       if(!(mask[i] & group->bitmask[igroupinner])){
-	sum[ibody][0] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
-					  dz * ((up[i][1]-vcm[ibody][1])));
-	sum[ibody][1] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
-					  dx * ((up[i][2]-vcm[ibody][2])));
-	sum[ibody][2] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
-					  dy * ((up[i][0]-vcm[ibody][0])));
- 	sum[ibody][3] += -Gamma_MD[ibody]*(v[i][0]-up[i][0]);
- 	sum[ibody][4] += -Gamma_MD[ibody]*(v[i][1]-up[i][1]);
- 	sum[ibody][5] += -Gamma_MD[ibody]*(v[i][2]-up[i][2]);
+        sum[ibody][0] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
+                                          dz * ((up[i][1]-vcm[ibody][1])));
+        sum[ibody][1] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
+                                          dx * ((up[i][2]-vcm[ibody][2])));
+        sum[ibody][2] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
+                                          dy * ((up[i][0]-vcm[ibody][0])));
+        sum[ibody][3] += -Gamma_MD[ibody]*(v[i][0]-up[i][0]);
+        sum[ibody][4] += -Gamma_MD[ibody]*(v[i][1]-up[i][1]);
+        sum[ibody][5] += -Gamma_MD[ibody]*(v[i][2]-up[i][2]);
       }
     }else{
       sum[ibody][0] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
-					dz * ((up[i][1]-vcm[ibody][1])));
+                                        dz * ((up[i][1]-vcm[ibody][1])));
       sum[ibody][1] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
-					dx * ((up[i][2]-vcm[ibody][2])));
+                                        dx * ((up[i][2]-vcm[ibody][2])));
       sum[ibody][2] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
-					dy * ((up[i][0]-vcm[ibody][0])));
+                                        dy * ((up[i][0]-vcm[ibody][0])));
       sum[ibody][3] += -Gamma_MD[ibody]*(v[i][0]-up[i][0]);
       sum[ibody][4] += -Gamma_MD[ibody]*(v[i][1]-up[i][1]);
       sum[ibody][5] += -Gamma_MD[ibody]*(v[i][2]-up[i][2]);
@@ -900,15 +902,15 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
 
     if(fflag[ibody][0]==1){
       vcm[ibody][0] = expminusdttimesgamma*(vcm[ibody][0] - ucm[ibody][0] - fcm[ibody][0]*force_factor)
-	+ ucm[ibody][0] + fcm[ibody][0]*force_factor;
+        + ucm[ibody][0] + fcm[ibody][0]*force_factor;
     }
     if(fflag[ibody][1]==1){
       vcm[ibody][1] = expminusdttimesgamma*(vcm[ibody][1] - ucm[ibody][1] - fcm[ibody][1]*force_factor) +
-	ucm[ibody][1] + fcm[ibody][1]*force_factor;
+        ucm[ibody][1] + fcm[ibody][1]*force_factor;
     }
     if(fflag[ibody][2]==1){
       vcm[ibody][2] = expminusdttimesgamma*(vcm[ibody][2] - ucm[ibody][2] - fcm[ibody][2]*force_factor) +
-	ucm[ibody][2] + fcm[ibody][2]*force_factor;
+        ucm[ibody][2] + fcm[ibody][2]*force_factor;
     }
 
     // Approximate angmom
@@ -918,21 +920,21 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
 
     if(tflag[ibody][0]==1){
       omega[ibody][0] = expminusdttimesgamma*(omega[ibody][0] - (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
-					      (force->ftm2v*torque[ibody][0] + torque_fluid[ibody][0])) +
-					      (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
-					      (force->ftm2v*torque[ibody][0] + torque_fluid[ibody][0]);
+                                              (force->ftm2v*torque[ibody][0] + torque_fluid[ibody][0])) +
+                                              (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
+                                              (force->ftm2v*torque[ibody][0] + torque_fluid[ibody][0]);
     }
     if(tflag[ibody][1]==1){
       omega[ibody][1] = expminusdttimesgamma*(omega[ibody][1] - (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
-					      (force->ftm2v*torque[ibody][1] + torque_fluid[ibody][1])) +
-					      (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
-					      (force->ftm2v*torque[ibody][1] + torque_fluid[ibody][1]);
+                                              (force->ftm2v*torque[ibody][1] + torque_fluid[ibody][1])) +
+                                              (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
+                                              (force->ftm2v*torque[ibody][1] + torque_fluid[ibody][1]);
     }
     if(tflag[ibody][2]==1){
       omega[ibody][2] = expminusdttimesgamma*(omega[ibody][2] - (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
-					      (force->ftm2v*torque[ibody][2] + torque_fluid[ibody][2])) +
-					      (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
-					      (force->ftm2v*torque[ibody][2] + torque_fluid[ibody][2]);
+                                              (force->ftm2v*torque[ibody][2] + torque_fluid[ibody][2])) +
+                                              (3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*
+                                              (force->ftm2v*torque[ibody][2] + torque_fluid[ibody][2]);
     }
 
   }
@@ -1012,11 +1014,11 @@ void FixLbRigidPCSphere::final_integrate()
     DMDcoeff = (dtv - (1.0-expminusdttimesgamma)/torque_factor);
 
     omega[ibody][0] += tflag[ibody][0]*(3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*DMDcoeff*
-					force->ftm2v*(torque[ibody][0] - torque_old[ibody][0])/dtv;
+                                        force->ftm2v*(torque[ibody][0] - torque_old[ibody][0])/dtv;
     omega[ibody][1] += tflag[ibody][1]*(3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*DMDcoeff*
-					force->ftm2v*(torque[ibody][1] - torque_old[ibody][1])/dtv;
+                                        force->ftm2v*(torque[ibody][1] - torque_old[ibody][1])/dtv;
     omega[ibody][2] += tflag[ibody][2]*(3.0/(2.0*nrigid_shell[ibody]*sphereradius[ibody]*sphereradius[ibody]*Gamma_MD[ibody]))*DMDcoeff*
-					force->ftm2v*(torque[ibody][2] - torque_old[ibody][2])/dtv;
+                                        force->ftm2v*(torque[ibody][2] - torque_old[ibody][2])/dtv;
   }
 
   //Next, calculate the correction to the velocity and angular momentum due to the fluid forces:
@@ -1042,26 +1044,26 @@ void FixLbRigidPCSphere::final_integrate()
 
     if(inner_nodes == 1){
       if(!(mask[i] & group->bitmask[igroupinner])){
-	sum[ibody][0] += up[i][0]*massone;
-	sum[ibody][1] += up[i][1]*massone;
-	sum[ibody][2] += up[i][2]*massone;
-	sum[ibody][3] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
-					  dz * ((up[i][1]-vcm[ibody][1])));
-	sum[ibody][4] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
-					  dx * ((up[i][2]-vcm[ibody][2])));
-	sum[ibody][5] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
-					  dy * ((up[i][0]-vcm[ibody][0])));
+        sum[ibody][0] += up[i][0]*massone;
+        sum[ibody][1] += up[i][1]*massone;
+        sum[ibody][2] += up[i][2]*massone;
+        sum[ibody][3] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
+                                          dz * ((up[i][1]-vcm[ibody][1])));
+        sum[ibody][4] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
+                                          dx * ((up[i][2]-vcm[ibody][2])));
+        sum[ibody][5] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
+                                          dy * ((up[i][0]-vcm[ibody][0])));
       }
     }else{
       sum[ibody][0] += up[i][0]*massone;
       sum[ibody][1] += up[i][1]*massone;
       sum[ibody][2] += up[i][2]*massone;
       sum[ibody][3] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) -
-					dz * ((up[i][1]-vcm[ibody][1])));
+                                        dz * ((up[i][1]-vcm[ibody][1])));
       sum[ibody][4] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) -
-					dx * ((up[i][2]-vcm[ibody][2])));
+                                        dx * ((up[i][2]-vcm[ibody][2])));
       sum[ibody][5] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) -
-					dy * ((up[i][0]-vcm[ibody][0])));
+                                        dy * ((up[i][0]-vcm[ibody][0])));
     }
   }
 
@@ -1521,8 +1523,8 @@ double FixLbRigidPCSphere::compute_scalar()
 
   for (int i = 0; i < nbody; i++) {
     t += masstotal[i] * (fflag[i][0]*vcm[i][0]*vcm[i][0] +
-    			 fflag[i][1]*vcm[i][1]*vcm[i][1] +	\
-    			 fflag[i][2]*vcm[i][2]*vcm[i][2]);
+                         fflag[i][1]*vcm[i][1]*vcm[i][1] +      \
+                         fflag[i][2]*vcm[i][2]*vcm[i][2]);
 
     // wbody = angular velocity in body frame
 
@@ -1602,88 +1604,88 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
       up[i][0]=0.0; up[i][1]=0.0; up[i][2]=0.0;
 
       if(trilinear_stencil==0){
-	isten=0;
-	for(ii=-1; ii<3; ii++){
-	  rsq=(-dx1+ii)*(-dx1+ii);
+        isten=0;
+        for(ii=-1; ii<3; ii++){
+          rsq=(-dx1+ii)*(-dx1+ii);
 
-	  if(rsq>=4)
-	    weightx=0.0;
-	  else{
-	    r=sqrt(rsq);
-	    if(rsq>1){
-	      weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-	    } else{
-	      weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
-	    }
-	  }
-	  for(jj=-1; jj<3; jj++){
-	    rsq=(-dy1+jj)*(-dy1+jj);
-	    if(rsq>=4)
-	      weighty=0.0;
-	    else{
-	      r=sqrt(rsq);
-	      if(rsq>1){
-		weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-	      } else{
-		weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
-	      }
-	    }
-	    for(kk=-1; kk<3; kk++){
-	      rsq=(-dz1+kk)*(-dz1+kk);
-	      if(rsq>=4)
-		weightz=0.0;
-	      else{
-		r=sqrt(rsq);
-		if(rsq>1){
-		  weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
-		} else{
-		  weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
-		}
-	      }
-	      ixp = ix+ii;
-	      iyp = iy+jj;
-	      izp = iz+kk;
+          if(rsq>=4)
+            weightx=0.0;
+          else{
+            r=sqrt(rsq);
+            if(rsq>1){
+              weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
+            } else{
+              weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
+            }
+          }
+          for(jj=-1; jj<3; jj++){
+            rsq=(-dy1+jj)*(-dy1+jj);
+            if(rsq>=4)
+              weighty=0.0;
+            else{
+              r=sqrt(rsq);
+              if(rsq>1){
+                weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
+              } else{
+                weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
+              }
+            }
+            for(kk=-1; kk<3; kk++){
+              rsq=(-dz1+kk)*(-dz1+kk);
+              if(rsq>=4)
+                weightz=0.0;
+              else{
+                r=sqrt(rsq);
+                if(rsq>1){
+                  weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
+                } else{
+                  weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.;
+                }
+              }
+              ixp = ix+ii;
+              iyp = iy+jj;
+              izp = iz+kk;
 
 
-	      if(ixp==-1) ixp=subNbx+2;
-	      if(iyp==-1) iyp=subNby+2;
-	      if(izp==-1) izp=subNbz+2;
+              if(ixp==-1) ixp=subNbx+2;
+              if(iyp==-1) iyp=subNby+2;
+              if(izp==-1) izp=subNbz+2;
 
-	      FfP[isten] = weightx*weighty*weightz;
-	      // interpolated velocity based on delta function.
-	      for(k=0; k<3; k++){
-		up[i][k] += u_lb[ixp][iyp][izp][k]*FfP[isten];
-	      }
-	    }
-	  }
-	}
+              FfP[isten] = weightx*weighty*weightz;
+              // interpolated velocity based on delta function.
+              for(k=0; k<3; k++){
+                up[i][k] += u_lb[ixp][iyp][izp][k]*FfP[isten];
+              }
+            }
+          }
+        }
       }else{
-	FfP[0] = (1.-dx1)*(1.-dy1)*(1.-dz1);
-	FfP[1] = (1.-dx1)*(1.-dy1)*dz1;
-	FfP[2] = (1.-dx1)*dy1*(1.-dz1);
-	FfP[3] = (1.-dx1)*dy1*dz1;
-	FfP[4] = dx1*(1.-dy1)*(1.-dz1);
-	FfP[5] = dx1*(1.-dy1)*dz1;
-	FfP[6] = dx1*dy1*(1.-dz1);
-	FfP[7] = dx1*dy1*dz1;
+        FfP[0] = (1.-dx1)*(1.-dy1)*(1.-dz1);
+        FfP[1] = (1.-dx1)*(1.-dy1)*dz1;
+        FfP[2] = (1.-dx1)*dy1*(1.-dz1);
+        FfP[3] = (1.-dx1)*dy1*dz1;
+        FfP[4] = dx1*(1.-dy1)*(1.-dz1);
+        FfP[5] = dx1*(1.-dy1)*dz1;
+        FfP[6] = dx1*dy1*(1.-dz1);
+        FfP[7] = dx1*dy1*dz1;
 
-	ixp = (ix+1);
-	iyp = (iy+1);
-	izp = (iz+1);
+        ixp = (ix+1);
+        iyp = (iy+1);
+        izp = (iz+1);
 
-	for (k=0; k<3; k++) { 	// tri-linearly interpolated velocity at node
-	  up[i][k] = u_lb[ix][iy][iz][k]*FfP[0]
-	    + u_lb[ix][iy][izp][k]*FfP[1]
-	    + u_lb[ix][iyp][iz][k]*FfP[2]
-	    + u_lb[ix][iyp][izp][k]*FfP[3]
-	    + u_lb[ixp][iy][iz][k]*FfP[4]
-	    + u_lb[ixp][iy][izp][k]*FfP[5]
-	    + u_lb[ixp][iyp][iz][k]*FfP[6]
-	    + u_lb[ixp][iyp][izp][k]*FfP[7];
-	}
+        for (k=0; k<3; k++) {   // tri-linearly interpolated velocity at node
+          up[i][k] = u_lb[ix][iy][iz][k]*FfP[0]
+            + u_lb[ix][iy][izp][k]*FfP[1]
+            + u_lb[ix][iyp][iz][k]*FfP[2]
+            + u_lb[ix][iyp][izp][k]*FfP[3]
+            + u_lb[ixp][iy][iz][k]*FfP[4]
+            + u_lb[ixp][iy][izp][k]*FfP[5]
+            + u_lb[ixp][iyp][iz][k]*FfP[6]
+            + u_lb[ixp][iyp][izp][k]*FfP[7];
+        }
       }
       for(k=0; k<3; k++)
-	up[i][k] = up[i][k]*dx_lb/dt_lb;
+        up[i][k] = up[i][k]*dx_lb/dt_lb;
 
     }
   }
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
index db8c589afb..a9ee35bbfc 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp
@@ -134,7 +134,7 @@ public:
 // Manifold itself:
 manifold_gaussian_bump::manifold_gaussian_bump(class LAMMPS* lmp,
                                                int narg, char **arg)
-	: manifold(lmp), lut_z(NULL), lut_zp(NULL) {}
+        : manifold(lmp), lut_z(NULL), lut_zp(NULL) {}
 
 
 manifold_gaussian_bump::~manifold_gaussian_bump()
@@ -361,13 +361,13 @@ void manifold_gaussian_bump::test_lut()
     n( x, nn );
     double taper_z;
     if( xx <= rc1 ){
-	    taper_z = gaussian_bump(xx);
+            taper_z = gaussian_bump(xx);
     }else if( xx < rc2 ){
-	    taper_z = lut_get_z( xx );
+            taper_z = lut_get_z( xx );
     }else{
-	    taper_z = 0.0;
+            taper_z = 0.0;
     }
-    fprintf( fp, "%g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z,
+    fprintf( fp, "%g %g %g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z,
              gg, nn[0], nn[1], nn[2] );
   }
   fclose(fp);
diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp
index fd50e774da..136c52ab36 100644
--- a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp
+++ b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp
@@ -24,5 +24,5 @@ void manifold_plane_wiggle::n( const double *x, double *n )
   double w = params[1];
   n[2] = 1;
   n[1] = 0.0;
-  n[0] = -a*w*cos(x[0]);
+  n[0] = -a*w*cos(w*x[0]);
 }
diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp
index 2adf4000f1..e25c2e7299 100644
--- a/src/USER-MEAMC/meam_dens_final.cpp
+++ b/src/USER-MEAMC/meam_dens_final.cpp
@@ -33,9 +33,9 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
 
       if (rho0[i] > 0.0) {
         if (this->ialloy == 1) {
-          t_ave[i][0] = t_ave[i][0] / tsq_ave[i][0];
-          t_ave[i][1] = t_ave[i][1] / tsq_ave[i][1];
-          t_ave[i][2] = t_ave[i][2] / tsq_ave[i][2];
+          t_ave[i][0] = (tsq_ave[i][0] != 0.0 ) ? t_ave[i][0] / tsq_ave[i][0] : 0.0;
+          t_ave[i][1] = (tsq_ave[i][1] != 0.0 ) ? t_ave[i][1] / tsq_ave[i][1] : 0.0;
+          t_ave[i][0] = (tsq_ave[i][2] != 0.0 ) ? t_ave[i][2] / tsq_ave[i][2] : 0.0;
         } else if (this->ialloy == 2) {
           t_ave[i][0] = this->t1_meam[elti];
           t_ave[i][1] = this->t2_meam[elti];
diff --git a/src/USER-MESO/README b/src/USER-MESO/README
new file mode 100644
index 0000000000..0119fdb9f8
--- /dev/null
+++ b/src/USER-MESO/README
@@ -0,0 +1,50 @@
+This package implements three extensions of the dissipative particle
+dynamics (DPD) method, i.e., energy-conserving DPD (eDPD) that can
+model non-isothermal processes, many-body DPD (mDPD) for simulating
+vapor-liquid coexistence, and transport DPD (tDPD) for modeling
+advection-diffuion-reaction systems. The equations of motion of these
+DPD extensions are integrated through the modified velocity-Verlet
+(MVV) algorithm.
+
+Currently, the package has the following features:
+
+* Three new atom styles (eDPD, mDPD, tDPD) for tracking the particles
+  with internal temperature, local mass density, and chemical
+  concentration.
+
+* Three set commands (edpd/temp, edpd/cv, cc) for setting internal
+  temperature (edpd/temp) and heat capacity (edpd/cv) for eDPD
+  particles and for setting chemical concentration (cc) for tDPD
+  particles.
+
+* Two compute commands (edpd/temp/atom, tdpd/cc/atom) for accessing
+  the internal temperature of eDPD particles and the chemical
+  concentration of tDPD particles.
+
+* Three fix commands (mvv/dpd, mvv/edpd, mvv/tdpd) for integrating the
+  shochastic ODEs using the modified velocity-Verlet (MVV) algorithm.
+
+* Two fix commands (edpd/source, tdpd/source) for adding additional
+  heat source/sink or chemical concentration source/sink to eDPD and
+  tDPD particles.
+
+* One pair style (edpd) for modeling a eDPD fluid.
+
+* Two pair styles (mdpd/rhosum, mdpd) for modeling a mDPD fluid.
+
+* One pair style (tdpd) for modeling a tDPD fluid.
+
+See the doc pages for "atom style edpd", "atom style mdpd", "atom
+style tdpd", "set edpd/temp", "set edpd/cv", "set tdpd/cc", "compute
+edpd/temp/atom", "compute tdpd/cc/atom", "fix mvv/dpd", "fix
+mvv/edpd", "fix mvv/tdpd", "fix edpd/source", "fix tdpd/source", "pair
+edpd", "pair mdpd/rhosum", "pair mdpd", "pair tdpd" commands to get
+started. At the bottom of the doc pages are many links to additional
+documentation contained in the doc/USER/meso directory.
+
+There are example scripts for using this package in
+examples/USER/meso.
+
+The person who created this package is Zhen Li (zhen_li at brown.edu)
+at Division of Applied Mathematics, Brown University, USA. Contact him
+directly if you have questions.
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
new file mode 100644
index 0000000000..385e8fd426
--- /dev/null
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -0,0 +1,844 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+#include 
+#include 
+#include "atom_vec_edpd.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecEDPD::AtomVecEDPD(LAMMPS *lmp) : AtomVec(lmp)
+{
+  if(strcmp(update->unit_style,"lj") != 0)
+    error->all(FLERR,"Atom style edpd requires lj units");
+
+  molecular = 0;
+  mass_type = 1;
+  forceclearflag = 1;
+
+  comm_x_only = comm_f_only = 0;
+  comm->ghost_velocity = 1;
+
+  size_forward = 3 + 5; // edpd_temp + vest[4]
+  size_reverse = 3 + 1;     // edpd_flux
+  size_border = 6 + 6;  // edpd_temp + edpd_cv + vest[4]
+  size_velocity = 3;  
+  size_data_atom = 5 + 2; // we read id + type + edpd_temp + edpd_cv + xyz[3]
+  size_data_vel = 4;
+  xcol_data = 5;
+
+  atom->edpd_flag = 1;
+  atom->vest_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag,nmax,"atom:tag");
+  type = memory->grow(atom->type,nmax,"atom:type");
+  mask = memory->grow(atom->mask,nmax,"atom:mask");
+  image = memory->grow(atom->image,nmax,"atom:image");
+  x = memory->grow(atom->x,nmax,3,"atom:x");
+  v = memory->grow(atom->v,nmax,3,"atom:v");
+  f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
+  edpd_cv= memory->grow(atom->edpd_cv, nmax, "atom:edpd_cv");
+  edpd_temp = memory->grow(atom->edpd_temp, nmax, "atom:edpd_temp");
+  edpd_flux = memory->grow(atom->edpd_flux, nmax*comm->nthreads,"atom:edpd_flux");
+  vest = memory->grow(atom->vest, nmax, 4, "atom:vest");
+
+  if (atom->nextra_grow)
+  for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+    modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::grow_reset()
+{
+  tag = atom->tag; type = atom->type;
+  mask = atom->mask; image = atom->image;
+  x = atom->x; v = atom->v; f = atom->f;
+  edpd_cv = atom->cv; edpd_temp = atom->edpd_temp; edpd_flux = atom->edpd_flux; 
+  vest = atom->vest;
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::copy(int i, int j, int delflag)
+{
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  edpd_temp[j] = edpd_temp[i];
+  edpd_flux[j] = edpd_flux[i];
+  edpd_cv[j] = edpd_cv[i];
+  vest[j][0] = vest[i][0];
+  vest[j][1] = vest[i][1];
+  vest[j][2] = vest[i][2];
+  vest[j][3] = vest[i][3];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+}
+
+
+void AtomVecEDPD::force_clear(int n, size_t nbytes)
+{
+  memset(&edpd_flux[n],0,nbytes);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = edpd_temp[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3]; 
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = edpd_temp[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = edpd_temp[j];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+        buf[m++] = vest[j][3];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        buf[m++] = edpd_temp[j];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+        buf[m++] = vest[j][3];
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    edpd_temp[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++]; 
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    edpd_temp[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_reverse(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    buf[m++] = edpd_flux[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_reverse(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    edpd_flux[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_border(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = edpd_cv[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3]; 
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = edpd_cv[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_border_vel(int n, int *list, double *buf,
+                                   int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = edpd_cv[j];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = edpd_temp[j];
+        buf[m++] = edpd_cv[j];
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+        buf[m++] = vest[j][3];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = edpd_temp[j];
+        buf[m++] = edpd_cv[j];
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+          buf[m++] = vest[j][0] + dvx;
+          buf[m++] = vest[j][1] + dvy;
+          buf[m++] = vest[j][2] + dvz;
+          buf[m++] = vest[j][3];
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+          buf[m++] = vest[j][0];
+          buf[m++] = vest[j][1];
+          buf[m++] = vest[j][2];
+          buf[m++] = vest[j][3];
+        }
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_border(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    edpd_temp[i] = buf[m++];
+    edpd_cv[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    edpd_temp[i] = buf[m++];
+    edpd_cv[i] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_exchange(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = edpd_temp[i];
+  buf[m++] = edpd_cv[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+  buf[m++] = vest[i][3];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::unpack_exchange(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  edpd_temp[nlocal] = buf[m++];
+  edpd_cv[nlocal] = buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+  vest[nlocal][3] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::size_restart()
+{
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = (11 + 6) * nlocal;  // 11 + edpd_temp + edpd_cv + vest[4]
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_restart(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = edpd_temp[i];
+  buf[m++] = edpd_cv[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+  buf[m++] = vest[i][3];  
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+   
+  edpd_temp[nlocal] = buf[m++];
+  edpd_cv[nlocal]= buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+  vest[nlocal][3] = buf[m++];
+  
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  edpd_temp[nlocal] = 1.0;
+  edpd_flux[nlocal] = 0.0;
+  edpd_cv[nlocal]= 1.0E5;
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+  vest[nlocal][3] = edpd_temp[nlocal];
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = ATOTAGINT(values[0]);
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  edpd_temp[nlocal] = atof(values[2]);
+  edpd_cv[nlocal] = atof(values[3]);
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+  vest[nlocal][3] = edpd_temp[nlocal];
+  edpd_flux[nlocal] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::pack_data(double **buf)
+{
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(tag[i]).d;
+    buf[i][1] = ubuf(type[i]).d;
+    buf[i][2] = edpd_temp[i];
+    buf[i][3] = edpd_cv[i];
+    buf[i][4] = x[i][0];
+    buf[i][5] = x[i][1];
+    buf[i][6] = x[i][2];
+    buf[i][7] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][8] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][9] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],
+            (int) ubuf(buf[i][7]).i,(int) ubuf(buf[i][8]).i,(int) ubuf(buf[i][9]).i);
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecEDPD::memory_usage()
+{
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+  if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+  if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+  if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+  if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+  if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+  if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
+  if (atom->memcheck("edpd_temp")) bytes += memory->usage(edpd_temp,nmax);
+  if (atom->memcheck("edpd_flux")) bytes += memory->usage(edpd_flux,nmax*comm->nthreads);
+  if (atom->memcheck("edpd_cv")) bytes += memory->usage(edpd_cv,nmax);
+  if (atom->memcheck("vest")) bytes += memory->usage(vest,nmax,4);
+
+  return bytes;
+}
diff --git a/src/USER-MESO/atom_vec_edpd.h b/src/USER-MESO/atom_vec_edpd.h
new file mode 100644
index 0000000000..36a4cae97b
--- /dev/null
+++ b/src/USER-MESO/atom_vec_edpd.h
@@ -0,0 +1,68 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(edpd,AtomVecEDPD)
+
+#else
+
+#ifndef LMP_ATOM_VEC_EDPD_H
+#define LMP_ATOM_VEC_EDPD_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecEDPD : public AtomVec {
+ public:
+  AtomVecEDPD(class LAMMPS *);
+  virtual ~AtomVecEDPD() {}
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void force_clear(int, size_t);
+  virtual int pack_comm(int, int *, double *, int, int *);
+  virtual int pack_comm_vel(int, int *, double *, int, int *);
+  virtual void unpack_comm(int, int, double *);
+  virtual void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  virtual int pack_border(int, int *, double *, int, int *);
+  virtual int pack_border_vel(int, int *, double *, int, int *);
+  virtual void unpack_border(int, int, double *);
+  virtual void unpack_border_vel(int, int, double *);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  void pack_data(double **);
+  void write_data(FILE *, int, double **);
+  bigint memory_usage();
+
+ protected:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double **vest; // store intermediate velocity for using mvv integrator
+  double *edpd_temp,*edpd_flux,*edpd_cv; // temperature, heat flux, and heat capacity
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
new file mode 100644
index 0000000000..0d2350a645
--- /dev/null
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -0,0 +1,951 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "atom_vec_mdpd.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecMDPD::AtomVecMDPD(LAMMPS *lmp) : AtomVec(lmp)
+{
+  if(strcmp(update->unit_style,"lj") != 0)
+    error->all(FLERR,"Atom style mdpd requires lj units");
+
+  molecular = 0;
+  mass_type = 1;
+  forceclearflag = 1;
+
+  comm_x_only = comm_f_only = 0;
+  comm->ghost_velocity = 1;
+
+  size_forward = 3 + 4; // 3 + rho + vest[3], that means we may only communicate 4 in hybrid
+  size_reverse = 3 + 1; // 3 + drho
+  size_border =  6 + 4; // 6 + rho + vest[3]
+  size_velocity = 3;
+  size_data_atom = 6;
+  size_data_vel = 4;
+  xcol_data = 4;
+
+  atom->rho_flag = 1;
+  atom->vest_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag, nmax, "atom:tag");
+  type = memory->grow(atom->type, nmax, "atom:type");
+  mask = memory->grow(atom->mask, nmax, "atom:mask");
+  image = memory->grow(atom->image, nmax, "atom:image");
+  x = memory->grow(atom->x, nmax, 3, "atom:x");
+  v = memory->grow(atom->v, nmax, 3, "atom:v");
+  f = memory->grow(atom->f, nmax*comm->nthreads, 3, "atom:f");
+
+  rho = memory->grow(atom->rho, nmax, "atom:rho");
+  drho = memory->grow(atom->drho, nmax*comm->nthreads, "atom:drho");
+  vest = memory->grow(atom->vest, nmax, 3, "atom:vest");
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::grow_reset() {
+  tag = atom->tag;
+  type = atom->type;
+  mask = atom->mask;
+  image = atom->image;
+  x = atom->x;
+  v = atom->v;
+  f = atom->f;
+  rho = atom->rho;
+  drho = atom->drho;
+  vest = atom->vest;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::copy(int i, int j, int delflag) {
+  //printf("in AtomVecMDPD::copy\n");
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  rho[j] = rho[i];
+  drho[j] = drho[i];
+  vest[j][0] = vest[i][0];
+  vest[j][1] = vest[i][1];
+  vest[j][2] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i, j,delflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::force_clear(int n, size_t nbytes)
+{
+  memset(&drho[n],0,nbytes);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_comm_hybrid(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::pack_comm_hybrid\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = rho[j];
+    buf[m++] = vest[j][0];
+    buf[m++] = vest[j][1];
+    buf[m++] = vest[j][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_comm_hybrid(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_comm_hybrid\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_border_hybrid(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::pack_border_hybrid\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = rho[j];
+    buf[m++] = vest[j][0];
+    buf[m++] = vest[j][1];
+    buf[m++] = vest[j][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_border_hybrid(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_border_hybrid\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_reverse_hybrid(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::pack_reverse_hybrid\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = drho[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_reverse_hybrid(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::unpack_reverse_hybrid\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    drho[j] += buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_comm(int n, int *list, double *buf, int pbc_flag,
+                           int *pbc) {
+  //printf("in AtomVecMDPD::pack_comm\n");
+  int i, j, m;
+  double dx, dy, dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
+      dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
+      dz = pbc[2] * domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_comm_vel(int n, int *list, double *buf, int pbc_flag,
+                               int *pbc) {
+  //printf("in AtomVecMDPD::pack_comm_vel\n");
+  int i, j, m;
+  double dx, dy, dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
+      dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
+      dz = pbc[2] * domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_comm(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_comm\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_comm_vel(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_comm_vel\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_reverse(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::pack_reverse\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    buf[m++] = drho[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_reverse(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::unpack_reverse\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    drho[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_border(int n, int *list, double *buf, int pbc_flag,
+                             int *pbc) {
+  //printf("in AtomVecMDPD::pack_border\n");
+  int i, j, m;
+  double dx, dy, dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_border_vel(int n, int *list, double *buf, int pbc_flag,
+                                 int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = rho[j];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    } else {
+      dvx = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4];
+      dvy = pbc[1] * h_rate[1] + pbc[3] * h_rate[3];
+      dvz = pbc[2] * h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+          buf[m++] = rho[j];
+          buf[m++] = vest[j][0] + dvx;
+          buf[m++] = vest[j][1] + dvy;
+          buf[m++] = vest[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2]; 
+          buf[m++] = rho[j];
+          buf[m++] = vest[j][0];
+          buf[m++] = vest[j][1];
+          buf[m++] = vest[j][2];
+        }
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_border(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_border\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax)
+      grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_border_vel(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_border_vel\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax)
+      grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_exchange(int i, double *buf) {
+  //printf("in AtomVecMDPD::pack_exchange\n");
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = rho[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i, &buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_exchange(double *buf) {
+  //printf("in AtomVecMDPD::unpack_exchange\n");
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax)
+    grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  rho[nlocal] = buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]-> unpack_exchange(nlocal,
+                                                                   &buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::size_restart() {
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = 15 * nlocal; // 11 + rho + vest[3]
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_restart(int i, double *buf) {
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = rho[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i, &buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_restart(double *buf) {
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra, nmax, atom->nextra_store, "atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  rho[nlocal] = buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++)
+      extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::create_atom(int itype, double *coord) {
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax)
+    grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+  rho[nlocal] = 0.0;
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+  drho[nlocal] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = ATOTAGINT(values[0]);
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+
+  rho[nlocal] = atof(values[2]);
+  drho[nlocal] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack hybrid quantities from one line in Atoms section of data file
+   initialize other atom quantities for this sub-style
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values)
+{
+  rho[nlocal] = atof(values[0]);
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecMDPD::pack_data(double **buf)
+{
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(tag[i]).d;
+    buf[i][1] = ubuf(type[i]).d;
+    buf[i][2] = rho[i];
+    buf[i][3] = x[i][0];
+    buf[i][4] = x[i][1];
+    buf[i][5] = x[i][2];
+    buf[i][6] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][7] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][8] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack hybrid atom info for data file
+------------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_data_hybrid(int i, double *buf)
+{
+  buf[0] = rho[i];
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecMDPD::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,TAGINT_FORMAT
+            " %d %-1.16e %-1.16e %-1.16e %-1.16e "
+            "%d %d %d\n",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],buf[i][5],
+            (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i,
+            (int) ubuf(buf[i][8]).i);
+}
+
+/* ----------------------------------------------------------------------
+   write hybrid atom info to data file
+------------------------------------------------------------------------- */
+
+int AtomVecMDPD::write_data_hybrid(FILE *fp, double *buf)
+{
+  fprintf(fp," %-1.16e",buf[0]);
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   assign an index to named atom property and return index
+   return -1 if name is unknown to this atom style
+------------------------------------------------------------------------- */
+
+int AtomVecMDPD::property_atom(char *name)
+{
+  if (strcmp(name,"rho") == 0) return 0;
+  if (strcmp(name,"drho") == 0) return 1;
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   pack per-atom data into buf for ComputePropertyAtom
+   index maps to data specific to this atom style
+------------------------------------------------------------------------- */
+
+void AtomVecMDPD::pack_property_atom(int index, double *buf,
+                                     int nvalues, int groupbit)
+{
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  int n = 0;
+
+  if (index == 0) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = rho[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 1) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = drho[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+   ------------------------------------------------------------------------- */
+
+bigint AtomVecMDPD::memory_usage() {
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag"))     bytes += memory->usage(tag, nmax);
+  if (atom->memcheck("type"))    bytes += memory->usage(type, nmax);
+  if (atom->memcheck("mask"))    bytes += memory->usage(mask, nmax);
+  if (atom->memcheck("image"))   bytes += memory->usage(image, nmax);
+  if (atom->memcheck("x"))       bytes += memory->usage(x, nmax, 3);
+  if (atom->memcheck("v"))       bytes += memory->usage(v, nmax, 3);
+  if (atom->memcheck("f"))       bytes += memory->usage(f, nmax*comm->nthreads, 3);
+  if (atom->memcheck("rho"))     bytes += memory->usage(rho, nmax);
+  if (atom->memcheck("drho"))    bytes += memory->usage(drho, nmax*comm->nthreads);
+  if (atom->memcheck("vest"))    bytes += memory->usage(vest, nmax, 3);
+
+  return bytes;
+}
diff --git a/src/USER-MESO/atom_vec_mdpd.h b/src/USER-MESO/atom_vec_mdpd.h
new file mode 100644
index 0000000000..9e9ffcdcf2
--- /dev/null
+++ b/src/USER-MESO/atom_vec_mdpd.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(mdpd,AtomVecMDPD)
+
+#else
+
+#ifndef LMP_ATOM_VEC_MDPD_H
+#define LMP_ATOM_VEC_MDPD_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecMDPD : public AtomVec {
+ public:
+  AtomVecMDPD(class LAMMPS *);
+  ~AtomVecMDPD() {}
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void force_clear(int, size_t);
+  int pack_comm(int, int *, double *, int, int *);
+  int pack_comm_vel(int, int *, double *, int, int *);
+  void unpack_comm(int, int, double *);
+  void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  int pack_comm_hybrid(int, int *, double *);
+  int unpack_comm_hybrid(int, int, double *);
+  int pack_border_hybrid(int, int *, double *);
+  int unpack_border_hybrid(int, int, double *);
+  int pack_reverse_hybrid(int, int, double *);
+  int unpack_reverse_hybrid(int, int *, double *);
+  int pack_border(int, int *, double *, int, int *);
+  int pack_border_vel(int, int *, double *, int, int *);
+  void unpack_border(int, int, double *);
+  void unpack_border_vel(int, int, double *);
+  int pack_exchange(int, double *);
+  int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  int data_atom_hybrid(int, char **);
+  void pack_data(double **);
+  int pack_data_hybrid(int, double *);
+  void write_data(FILE *, int, double **);
+  int write_data_hybrid(FILE *, double *);
+  int property_atom(char *);
+  void pack_property_atom(int, double *, int, int);
+  bigint memory_usage();
+
+ private:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double *rho, *drho;
+  double **vest; // estimated velocity during force computation
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
new file mode 100644
index 0000000000..34f2b1a031
--- /dev/null
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -0,0 +1,879 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "atom_vec_tdpd.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+#include "input.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecTDPD::AtomVecTDPD(LAMMPS *lmp) : AtomVec(lmp)
+{
+  if(strcmp(update->unit_style,"lj") != 0)
+    error->all(FLERR,"Atom style edpd requires lj units");
+
+  molecular = 0;
+  mass_type = 1;
+  forceclearflag = 1;
+
+  comm_x_only = comm_f_only = 0;
+  comm->ghost_velocity = 1;
+
+  cc_species = 0;     // for now, reset in process_args()
+
+  size_forward = 3 + cc_species + 3; //vest[3]
+  size_reverse = 3 + cc_species;
+  size_border = 6 + cc_species + 3;  //vest[3]
+  size_velocity = 3;  
+  // for data_atom, we read id + type + xyz[3] + cc[i] where i=1,cc_species
+  size_data_atom = 5 + cc_species; 
+  size_data_vel = 4;
+  xcol_data = 3;
+
+  atom->tdpd_flag = 1;
+  atom->vest_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   process additional args
+   single arg = number of cc_species
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::process_args(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Invalid atom_style tdpd command");
+
+  atom->cc_species = force->inumeric(FLERR,arg[0]);
+  cc_species = atom->cc_species;
+
+  // reset sizes that depend on cc_species
+
+  size_forward = 3 + cc_species + 3;
+  size_reverse = 3 + cc_species;
+  size_border = 6 + cc_species + 3;
+  size_data_atom = 5 + cc_species; 
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag,nmax,"atom:tag");
+  type = memory->grow(atom->type,nmax,"atom:type");
+  mask = memory->grow(atom->mask,nmax,"atom:mask");
+  image = memory->grow(atom->image,nmax,"atom:image");
+  x = memory->grow(atom->x,nmax,3,"atom:x");
+  v = memory->grow(atom->v,nmax,3,"atom:v");
+  f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
+  cc = memory->grow(atom->cc,nmax*comm->nthreads,cc_species,"atom:cc");
+  cc_flux = memory->grow(atom->cc_flux,nmax*comm->nthreads,cc_species,
+                         "atom:cc_flux");
+  vest = memory->grow(atom->vest, nmax, 3, "atom:vest");
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::grow_reset()
+{
+  tag = atom->tag; type = atom->type;
+  mask = atom->mask; image = atom->image;
+  x = atom->x; v = atom->v; f = atom->f;
+  cc = atom->cc; cc_flux = atom->cc_flux;
+  vest = atom->vest;
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::copy(int i, int j, int delflag)
+{
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  for(int k = 0; k < cc_species; k++)
+    cc[j][k] = cc[i][k];
+
+  vest[j][0] = vest[i][0];
+  vest[j][1] = vest[i][1];
+  vest[j][2] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+}
+
+
+void AtomVecTDPD::force_clear(int n, size_t nbytes)
+{
+  memset(&cc_flux[n][0],0,cc_species*nbytes);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  int i,j,k,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+     
+      for(k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+       
+      for(k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,k,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      
+      for(k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+
+        for(k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        for(k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+
+    for(int k = 0; k < cc_species; k++)
+        cc[i][k] = buf[m++];
+
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    for(int k = 0; k < cc_species; k++)
+        cc[i][k] = buf[m++];
+    
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_reverse(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    for(int k = 0; k < cc_species; k++)
+       buf[m++] = cc_flux[i][k];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_reverse(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    for(int k = 0; k < cc_species; k++)
+        cc_flux[j][k] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_border(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      for(int k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      for(int k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+  
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_border_vel(int n, int *list, double *buf,
+                                   int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      for(int k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        for(int k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        for(int k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_border(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    for(int k = 0; k < cc_species; k++)
+      cc[i][k] = buf[m++];
+
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    for(int k = 0; k < cc_species; k++)
+      cc[i][k] = buf[m++];
+
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_exchange(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  for(int k = 0; k < cc_species; k++)
+    buf[m++] = cc[i][k];
+
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::unpack_exchange(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  for(int k = 0; k < cc_species; k++)
+    cc[nlocal][k] = buf[m++];
+
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::size_restart()
+{
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = (11 + cc_species + 3) * nlocal;  // 11 + cc[i] + vest[3]
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_restart(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  for(int k = 0; k < cc_species; k++)
+     buf[m++] = cc[i][k];
+
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  for(int k = 0; k < cc_species; k++)
+     cc[nlocal][k] = buf[m++];
+
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  for(int k = 0; k < cc_species; k++)
+    cc[nlocal][k] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = ATOTAGINT(values[0]);
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  for(int k = 0; k < cc_species; k++)
+    cc[nlocal][k] = atof( values[5+k] );
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::pack_data(double **buf)
+{
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(tag[i]).d;
+    buf[i][1] = ubuf(type[i]).d;
+    buf[i][2] = x[i][0];
+    buf[i][3] = x[i][1];
+    buf[i][4] = x[i][2];
+    buf[i][5] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][6] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][7] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+    for(int k = 0; k < cc_species; k++)
+      buf[i][8+k] = cc[i][k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++){
+    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %d %d %d",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],
+            (int) ubuf(buf[i][5]).i,(int) ubuf(buf[i][6]).i,
+            (int) ubuf(buf[i][7]).i);
+    for(int k = 0; k < cc_species; k++)
+       fprintf(fp," %-1.16e",buf[i][8+k]);
+    fprintf(fp,"\n");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecTDPD::memory_usage()
+{
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+  if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+  if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+  if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+  if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+  if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+  if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
+  if (atom->memcheck("cc")) bytes += memory->usage(cc,nmax*comm->nthreads,cc_species);
+  if (atom->memcheck("cc_flux")) bytes += memory->usage(cc_flux,nmax*comm->nthreads,cc_species);
+  if (atom->memcheck("vest")) bytes += memory->usage(vest, nmax);
+
+  return bytes;
+}
diff --git a/src/USER-MESO/atom_vec_tdpd.h b/src/USER-MESO/atom_vec_tdpd.h
new file mode 100644
index 0000000000..86e9ae4bb8
--- /dev/null
+++ b/src/USER-MESO/atom_vec_tdpd.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(tdpd,AtomVecTDPD)
+
+#else
+
+#ifndef LMP_ATOM_VEC_TDPD_H
+#define LMP_ATOM_VEC_TDPD_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecTDPD : public AtomVec {
+ public:
+  AtomVecTDPD(class LAMMPS *);
+  virtual ~AtomVecTDPD() {}
+  void process_args(int, char **);
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void force_clear(int, size_t);
+  virtual int pack_comm(int, int *, double *, int, int *);
+  virtual int pack_comm_vel(int, int *, double *, int, int *);
+  virtual void unpack_comm(int, int, double *);
+  virtual void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  virtual int pack_border(int, int *, double *, int, int *);
+  virtual int pack_border_vel(int, int *, double *, int, int *);
+  virtual void unpack_border(int, int, double *);
+  virtual void unpack_border_vel(int, int, double *);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  void pack_data(double **);
+  void write_data(FILE *, int, double **);
+  bigint memory_usage();
+
+ protected:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double **vest; // store intermediate velocity for using mvv integrator
+  double **cc,**cc_flux;
+  int cc_species;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+*/
diff --git a/src/USER-MESO/compute_edpd_temp_atom.cpp b/src/USER-MESO/compute_edpd_temp_atom.cpp
new file mode 100644
index 0000000000..15fdab2a69
--- /dev/null
+++ b/src/USER-MESO/compute_edpd_temp_atom.cpp
@@ -0,0 +1,97 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_edpd_temp_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeEDPDTempAtom::ComputeEDPDTempAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Number of arguments for compute edpd/temp/atom command != 3");
+  if (atom->edpd_flag != 1) error->all(FLERR,"compute edpd/temp/atom command requires atom_style with temperature (e.g. edpd)");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+
+  nmax = 0;
+  temp_vector = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeEDPDTempAtom::~ComputeEDPDTempAtom()
+{
+  memory->sfree(temp_vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEDPDTempAtom::init()
+{
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"temp_vector/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute temp_vector/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEDPDTempAtom::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow temp_vector array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->sfree(temp_vector);
+    nmax = atom->nmax;
+    temp_vector = (double *) memory->smalloc(nmax*sizeof(double),"temp_vector/atom:temp_vector");
+    vector_atom = temp_vector;
+  }
+
+  double *edpd_temp = atom->edpd_temp;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+              temp_vector[i] = edpd_temp[i];
+      }
+      else {
+              temp_vector[i] = 0.0;
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeEDPDTempAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/USER-MESO/compute_edpd_temp_atom.h b/src/USER-MESO/compute_edpd_temp_atom.h
new file mode 100644
index 0000000000..4c61b664cc
--- /dev/null
+++ b/src/USER-MESO/compute_edpd_temp_atom.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(edpd/temp/atom,ComputeEDPDTempAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_EDPD_TEMP_ATOM_H
+#define LMP_COMPUTE_EDPD_TEMP_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeEDPDTempAtom : public Compute {
+ public:
+  ComputeEDPDTempAtom(class LAMMPS *, int, char **);
+  ~ComputeEDPDTempAtom();
+  void init();
+  void compute_peratom();
+  double memory_usage();
+
+ private:
+  int nmax;
+  double *temp_vector;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/compute_tdpd_cc_atom.cpp b/src/USER-MESO/compute_tdpd_cc_atom.cpp
new file mode 100644
index 0000000000..b33550f5c1
--- /dev/null
+++ b/src/USER-MESO/compute_tdpd_cc_atom.cpp
@@ -0,0 +1,98 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_tdpd_cc_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTDPDCCAtom::ComputeTDPDCCAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Number of arguments for compute tdpd/cc/atom command != 4");
+  if (atom->tdpd_flag != 1) error->all(FLERR,"compute tdpd/cc/atom command requires atom_style with concentration (e.g. tdpd)");
+
+  index = force->inumeric(FLERR,arg[3]);
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+
+  nmax = 0;
+  cc_vector = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTDPDCCAtom::~ComputeTDPDCCAtom()
+{
+  memory->sfree(cc_vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTDPDCCAtom::init()
+{
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"cc_vector/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute cc_vector/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTDPDCCAtom::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow cc_vector array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->sfree(cc_vector);
+    nmax = atom->nmax;
+    cc_vector = (double *) memory->smalloc(nmax*sizeof(double),"cc_vector/atom:cc_vector");
+    vector_atom = cc_vector;
+  }
+
+  double **cc = atom->cc;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+         cc_vector[i] = cc[i][index-1];
+      }
+      else
+         cc_vector[i] = 0.0;
+    }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeTDPDCCAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/USER-MESO/compute_tdpd_cc_atom.h b/src/USER-MESO/compute_tdpd_cc_atom.h
new file mode 100644
index 0000000000..324cb779a4
--- /dev/null
+++ b/src/USER-MESO/compute_tdpd_cc_atom.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(tdpd/cc/atom,ComputeTDPDCCAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_TDPD_CC_ATOM_H
+#define LMP_COMPUTE_TDPD_CC_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTDPDCCAtom : public Compute {
+ public:
+  ComputeTDPDCCAtom(class LAMMPS *, int, char **);
+  ~ComputeTDPDCCAtom();
+  void init();
+  void compute_peratom();
+  double memory_usage();
+
+ private:
+  int nmax;
+  int index;
+  double *cc_vector;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_edpd_source.cpp b/src/USER-MESO/fix_edpd_source.cpp
new file mode 100644
index 0000000000..3ee7e8e291
--- /dev/null
+++ b/src/USER-MESO/fix_edpd_source.cpp
@@ -0,0 +1,120 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_edpd_source.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "lattice.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixEDPDSource::FixEDPDSource(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"edpd/source") != 0 && narg < 4) 
+    error->all(FLERR,"Illegal fix edpd/source command");
+
+  int iarg = 3;
+  
+  if (strcmp(arg[iarg],"sphere") == 0) option = 0;
+  else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
+  else error->all(FLERR,"Illegal fix edpd/source command");
+  iarg++;
+
+  if(option == 0){
+    if (narg != 9 ) error->all(FLERR,"Illegal fix edpd/source command (5 args for sphere)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);
+    radius  = force->numeric(FLERR,arg[iarg++]);
+    value   = force->numeric(FLERR,arg[iarg++]);
+  }
+  else if(option == 1){
+    if (narg != 11 ) error->all(FLERR,"Illegal fix edpd/edpd command (7 args for cuboid)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);    
+    dLx = force->numeric(FLERR,arg[iarg++]);
+    dLy = force->numeric(FLERR,arg[iarg++]);
+    dLz = force->numeric(FLERR,arg[iarg++]); 
+    value = force->numeric(FLERR,arg[iarg++]);
+  }
+  else error->all(FLERR,"Illegal fix edpd/source command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixEDPDSource::~FixEDPDSource()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixEDPDSource::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEDPDSource::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEDPDSource::post_force(int vflag)
+{
+  double **x = atom->x;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double drx, dry, drz, rsq;
+  double radius_sq = radius*radius*radius;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if(option == 0){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        rsq = drx*drx + dry*dry + drz*drz;
+        if(rsq < radius_sq)
+          edpd_flux[i] += value*edpd_cv[i];
+      }
+      else if(option == 1){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz)
+          edpd_flux[i] += value*edpd_cv[i];
+      }
+    }
+  }
+}
diff --git a/src/USER-OMP/fix_shear_history_omp.h b/src/USER-MESO/fix_edpd_source.h
similarity index 66%
rename from src/USER-OMP/fix_shear_history_omp.h
rename to src/USER-MESO/fix_edpd_source.h
index 95281b2afc..1ea8610ce9 100644
--- a/src/USER-OMP/fix_shear_history_omp.h
+++ b/src/USER-MESO/fix_edpd_source.h
@@ -13,23 +13,29 @@
 
 #ifdef FIX_CLASS
 
-FixStyle(SHEAR_HISTORY/omp,FixShearHistoryOMP)
+FixStyle(edpd/source,FixEDPDSource)
 
 #else
 
-#ifndef LMP_FIX_SHEAR_HISTORY_OMP_H
-#define LMP_FIX_SHEAR_HISTORY_OMP_H
+#ifndef LMP_FIX_EDPDSOURCE_H
+#define LMP_FIX_EDPDSOURCE_H
 
-#include "fix_shear_history.h"
+#include "fix.h"
 
 namespace LAMMPS_NS {
 
-class FixShearHistoryOMP : public FixShearHistory {
-
+class FixEDPDSource : public Fix {
  public:
-  FixShearHistoryOMP(class LAMMPS *lmp, int narg, char **argv)
-    : FixShearHistory(lmp,narg,argv) {};
-  virtual void pre_exchange();
+  FixEDPDSource(class LAMMPS *, int, char **);
+  ~FixEDPDSource();
+  int setmask();
+  void init();
+  void post_force(int);
+
+ protected:
+  int option;
+  double center[3], radius, dLx, dLy, dLz;
+  double value;
 };
 
 }
diff --git a/src/USER-MESO/fix_mvv_dpd.cpp b/src/USER-MESO/fix_mvv_dpd.cpp
new file mode 100644
index 0000000000..299f453ea7
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_dpd.cpp
@@ -0,0 +1,139 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is a time integrator for position and velocity (x and v) using the 
+   modified velocity-Verlet (MVV) algorithm. 
+   Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
+
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_mvv_dpd.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMvvDPD::FixMvvDPD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"mvv/dpd") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix mvv/dpd command");
+
+  verlet = 0.5;
+  if(narg > 3) verlet = force->numeric(FLERR,arg[3]);
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMvvDPD::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvDPD::init()
+{
+  if (!atom->vest_flag)
+    error->all(FLERR,"Fix mvv/dpd requires atom attribute vest");
+
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixMvvDPD::initial_integrate(int vflag)
+{
+  double dtfm;
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+       
+     vest[i][0] = v[i][0] + dtfm * f[i][0];
+     vest[i][1] = v[i][1] + dtfm * f[i][1];
+     vest[i][2] = v[i][2] + dtfm * f[i][2];
+
+     x[i][0] += dtv * vest[i][0];
+     x[i][1] += dtv * vest[i][1];
+     x[i][2] += dtv * vest[i][2];
+     v[i][0] += 2.0 * verlet * dtfm * f[i][0];
+     v[i][1] += 2.0 * verlet * dtfm * f[i][1];
+     v[i][2] += 2.0 * verlet * dtfm * f[i][2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvDPD::final_integrate()
+{
+  double dtfm;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+
+     v[i][0] = vest[i][0] + dtfm * f[i][0];
+     v[i][1] = vest[i][1] + dtfm * f[i][1];
+     v[i][2] = vest[i][2] + dtfm * f[i][2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvDPD::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/src/USER-MESO/fix_mvv_dpd.h b/src/USER-MESO/fix_mvv_dpd.h
new file mode 100644
index 0000000000..86cc79485f
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_dpd.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(mvv/dpd,FixMvvDPD)
+
+#else
+
+#ifndef LMP_FIX_MVV_DPD_H
+#define LMP_FIX_MVV_DPD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixMvvDPD : public Fix {
+ public:
+  FixMvvDPD(class LAMMPS *, int, char **);
+  virtual ~FixMvvDPD() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+
+ protected:
+  double dtv, dtf;
+  double verlet;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_mvv_edpd.cpp b/src/USER-MESO/fix_mvv_edpd.cpp
new file mode 100644
index 0000000000..fe801d6d36
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_edpd.cpp
@@ -0,0 +1,163 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is a time integrator for position, velocity and temperature (x, 
+   v and edpd_T) using the modified velocity-Verlet (MVV) algorithm. 
+   Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
+
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+
+   Please cite the related publication:
+   Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. "Energy-
+   conserving dissipative particle dynamics with temperature-dependent 
+   properties". Journal of Computational Physics, 2014, 265: 113-127.
+   
+   Z. Li, Y.-H. Tang , X. Li and G.E. Karniadakis. "Mesoscale modeling of
+   phase transition dynamics of thermoresponsive polymers". Chemical 
+   Communications, 2015, 51: 11038-11040.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_mvv_edpd.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMvvEDPD::FixMvvEDPD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"mvv/edpd") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix mvv/edpd command");
+
+  verlet = 0.5;
+  if(narg > 3) verlet = force->numeric(FLERR,arg[3]);
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMvvEDPD::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvEDPD::init()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixMvvEDPD::initial_integrate(int vflag)
+{
+  double dtfm,dtT;
+  // update v and x and cc of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *edpd_temp = atom->edpd_temp;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+        
+     dtT = 0.5 * dtv / edpd_cv[i];
+
+     vest[i][0] = v[i][0] + dtfm * f[i][0];
+     vest[i][1] = v[i][1] + dtfm * f[i][1];
+     vest[i][2] = v[i][2] + dtfm * f[i][2];
+     vest[i][3] = edpd_temp[i] + dtT * edpd_flux[i];
+
+     x[i][0] += dtv * vest[i][0];
+     x[i][1] += dtv * vest[i][1];
+     x[i][2] += dtv * vest[i][2];
+     v[i][0] += 2.0 * verlet * dtfm * f[i][0];
+     v[i][1] += 2.0 * verlet * dtfm * f[i][1];
+     v[i][2] += 2.0 * verlet * dtfm * f[i][2];
+     edpd_temp[i] += 2.0 * verlet * dtT * edpd_flux[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvEDPD::final_integrate()
+{
+  double dtfm, dtT;
+
+  // update v and edpd_temp of atoms in group
+
+  double **v = atom->v;
+  double **f = atom->f;
+  double *edpd_temp = atom->edpd_temp;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+
+     dtT = 0.5 * dtv / edpd_cv[i];
+
+     v[i][0] = vest[i][0] + dtfm * f[i][0];
+     v[i][1] = vest[i][1] + dtfm * f[i][1];
+     v[i][2] = vest[i][2] + dtfm * f[i][2];
+     edpd_temp[i] = vest[i][3] + dtT * edpd_flux[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvEDPD::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/src/USER-MESO/fix_mvv_edpd.h b/src/USER-MESO/fix_mvv_edpd.h
new file mode 100644
index 0000000000..0d9c5f195a
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_edpd.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(mvv/edpd,FixMvvEDPD)
+
+#else
+
+#ifndef LMP_FIX_MVV_EDPD_H
+#define LMP_FIX_MVV_EDPD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixMvvEDPD : public Fix {
+ public:
+  FixMvvEDPD(class LAMMPS *, int, char **);
+  virtual ~FixMvvEDPD() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+
+ protected:
+  double dtv, dtf;
+  double verlet;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_mvv_tdpd.cpp b/src/USER-MESO/fix_mvv_tdpd.cpp
new file mode 100644
index 0000000000..382ce9033a
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_tdpd.cpp
@@ -0,0 +1,156 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is a time integrator for position, velocity and concentration (x, 
+   v and cc) using the modified velocity-Verlet (MVV) algorithm. 
+   Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
+
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+
+   Please cite the related publication:
+   Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. "Transport 
+   dissipative particle dynamics model for mesoscopic advection-diffusion
+   -reaction problems". The Journal of Chemical Physics, 2015, 143: 014101.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_mvv_tdpd.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMvvTDPD::FixMvvTDPD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"tdpd/verlet") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix mvv/tdpd command");
+
+  verlet = 0.5;
+  if(narg > 3) verlet = force->numeric(FLERR,arg[3]);
+
+  cc_species = atom->cc_species;
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMvvTDPD::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvTDPD::init()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixMvvTDPD::initial_integrate(int vflag)
+{
+  double dtfm;
+  // update v and x and cc of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **cc = atom->cc;
+  double **cc_flux = atom->cc_flux;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+        
+     vest[i][0] = v[i][0] + dtfm * f[i][0];
+     vest[i][1] = v[i][1] + dtfm * f[i][1];
+     vest[i][2] = v[i][2] + dtfm * f[i][2];
+
+     x[i][0] += dtv * vest[i][0];
+     x[i][1] += dtv * vest[i][1];
+     x[i][2] += dtv * vest[i][2];
+     v[i][0] += 2.0 * verlet * dtfm * f[i][0];
+     v[i][1] += 2.0 * verlet * dtfm * f[i][1];
+     v[i][2] += 2.0 * verlet * dtfm * f[i][2];
+     for(int k = 0; k < cc_species; k++)
+        cc[i][k] += 0.5 * dtv * cc_flux[i][k];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvTDPD::final_integrate()
+{
+  double dtfm;
+
+  // update v of atoms in group
+
+  double **v = atom->v;
+  double **f = atom->f;
+  double **cc = atom->cc;
+  double **cc_flux = atom->cc_flux;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+
+     v[i][0] = vest[i][0] + dtfm * f[i][0];
+     v[i][1] = vest[i][1] + dtfm * f[i][1];
+     v[i][2] = vest[i][2] + dtfm * f[i][2];
+     for(int k = 0; k < cc_species; k++)
+        cc[i][k] += 0.5 * dtv * cc_flux[i][k];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvTDPD::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/src/USER-MESO/fix_mvv_tdpd.h b/src/USER-MESO/fix_mvv_tdpd.h
new file mode 100644
index 0000000000..7adb23af69
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_tdpd.h
@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(mvv/tdpd,FixMvvTDPD)
+
+#else
+
+#ifndef LMP_FIX_MVV_TDPD_H
+#define LMP_FIX_MVV_TDPD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixMvvTDPD : public Fix {
+ public:
+  FixMvvTDPD(class LAMMPS *, int, char **);
+  virtual ~FixMvvTDPD() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+
+ protected:
+  double dtv, dtf;
+  double verlet;
+  int cc_species;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_tdpd_source.cpp b/src/USER-MESO/fix_tdpd_source.cpp
new file mode 100644
index 0000000000..3dfeba4787
--- /dev/null
+++ b/src/USER-MESO/fix_tdpd_source.cpp
@@ -0,0 +1,120 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_tdpd_source.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "lattice.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"tdpd/source") != 0 && narg < 4) 
+    error->all(FLERR,"Illegal fix tdpd/source command");
+
+  int iarg = 3;
+  cc_index = force->inumeric(FLERR,arg[iarg++]);
+  
+  if (strcmp(arg[iarg],"sphere") == 0) option = 0;
+  else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
+  else error->all(FLERR,"Illegal fix tdpd/source command");
+  iarg++;
+
+  if(option == 0){
+    if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);
+    radius  = force->numeric(FLERR,arg[iarg++]);
+    value   = force->numeric(FLERR,arg[iarg++]);
+  }
+  else if(option == 1){
+    if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);    
+    dLx = force->numeric(FLERR,arg[iarg++]);
+    dLy = force->numeric(FLERR,arg[iarg++]);
+    dLz = force->numeric(FLERR,arg[iarg++]); 
+    value = force->numeric(FLERR,arg[iarg++]);
+  }
+  else error->all(FLERR,"Illegal fix tdpd/source command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTDPDSource::~FixTDPDSource()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTDPDSource::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTDPDSource::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTDPDSource::post_force(int vflag)
+{
+  double **x = atom->x;
+  double **cc_flux = atom->cc_flux;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double drx, dry, drz, rsq;
+  double radius_sq = radius*radius*radius;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if(option == 0){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        rsq = drx*drx + dry*dry + drz*drz;
+        if(rsq < radius_sq)
+          cc_flux[i][cc_index-1] += value;
+      }
+      else if(option == 1){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz)
+          cc_flux[i][cc_index-1] += value;
+      }
+    }
+  }
+}
diff --git a/src/USER-MESO/fix_tdpd_source.h b/src/USER-MESO/fix_tdpd_source.h
new file mode 100644
index 0000000000..302fe82090
--- /dev/null
+++ b/src/USER-MESO/fix_tdpd_source.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(tdpd/source,FixTDPDSource)
+
+#else
+
+#ifndef LMP_FIX_TDPDSOURCE_H
+#define LMP_FIX_TDPDSOURCE_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixTDPDSource : public Fix {
+ public:
+  FixTDPDSource(class LAMMPS *, int, char **);
+  ~FixTDPDSource();
+  int setmask();
+  void init();
+  void post_force(int);
+
+ protected:
+  int option;
+  int cc_index;
+  double center[3], radius, dLx, dLy, dLz;
+  double value;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp
new file mode 100644
index 0000000000..c1c100db43
--- /dev/null
+++ b/src/USER-MESO/pair_edpd.cpp
@@ -0,0 +1,551 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_edpd.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "random_mars.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include 
+#include 
+
+using namespace LAMMPS_NS;
+
+#define MIN(A,B) ((A) < (B) ? (A) : (B))
+#define MAX(A,B) ((A) > (B) ? (A) : (B))
+
+#define EPSILON 1.0e-10
+
+static const char cite_pair_edpd[] =
+  "pair edpd command:\n\n"
+  "@Article{ZLi2014_JCP,\n"
+  " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n"
+  " title = {Energy-conserving dissipative particle dynamics with temperature-dependent properties},\n"
+  " journal = {Journal of Computational Physics},\n"
+  " year =    {2014},\n"
+  " volume =  {265},\n"
+  " pages =   {113--127}\n"
+  "}\n\n"
+  "@Article{ZLi2015_CC,\n"
+  " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G.E.},\n"
+  " title = {Mesoscale modeling of phase transition dynamics of thermoresponsive polymers},\n"
+  " journal = {Chemical Communications},\n"
+  " year =    {2015},\n"
+  " volume =  {51},\n"
+  " pages =   {11038--11040}\n"
+  "}\n\n";
+;
+
+/* ---------------------------------------------------------------------- */
+
+PairEDPD::PairEDPD(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_pair_edpd); 
+  writedata = 1;
+  random = NULL;
+  randomT = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairEDPD::~PairEDPD()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cutT);
+
+    memory->destroy(a0);
+    memory->destroy(gamma);
+    memory->destroy(power);
+    memory->destroy(kappa);
+    memory->destroy(powerT);
+  }
+  if (power_flag) memory->destroy(sc);
+  if (kappa_flag) memory->destroy(kc);
+
+  if (random) delete random;
+  if (randomT) delete randomT;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairEDPD::compute(int eflag, int vflag)
+{
+  double evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *T = atom->edpd_temp;
+  double *Q = atom->edpd_flux;
+  double *cv = atom->edpd_cv;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double dtinvsqrt = 1.0/sqrt(update->dt);
+  double kboltz = 1.0;
+  
+  int inum = list->inum;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (int ii = 0; ii < inum; ii++) {
+    int i = ilist[ii];
+    double xtmp = x[i][0];
+    double ytmp = x[i][1];
+    double ztmp = x[i][2];
+    double vxtmp = v[i][0];
+    double vytmp = v[i][1];
+    double vztmp = v[i][2];
+    int itype = type[i];
+    int *jlist = firstneigh[i];
+    int jnum = numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = jlist[jj];
+      double factor_dpd = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      double delx = xtmp - x[j][0];
+      double dely = ytmp - x[j][1];
+      double delz = ztmp - x[j][2];
+      double rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        double r = sqrt(rsq);
+        if (r < EPSILON) continue;
+        double rinv = 1.0/r;
+        double delvx = vxtmp - v[j][0];
+        double delvy = vytmp - v[j][1];
+        double delvz = vztmp - v[j][2];
+        double dot = delx*delvx + dely*delvy + delz*delvz;
+        double vijeij = dot*rinv;
+        double randnum = random->gaussian();
+
+        double T_ij=0.5*(T[i]+T[j]);
+        double T_pow[4];
+        T_pow[0] = T_ij - 1.0;
+        T_pow[1] = T_pow[0]*T_pow[0];
+        T_pow[2] = T_pow[0]*T_pow[1];
+        T_pow[3] = T_pow[0]*T_pow[2];
+
+        double power_d = power[itype][jtype];
+        if(power_flag){
+          double factor = 1.0; 
+          for(int k = 0; k < 4; k++)
+            factor += sc[itype][jtype][k]*T_pow[k];
+          power_d *= factor;
+        }
+        
+        power_d = MAX(0.01,power_d);
+        double wc = 1.0 - r/cut[itype][jtype];
+        wc = MAX(0.0,MIN(1.0,wc));
+        double wr = pow(wc, 0.5*power_d);
+
+        double GammaIJ = gamma[itype][jtype];
+        double SigmaIJ = 4.0*GammaIJ*kboltz*T[i]*T[j]/(T[i]+T[j]);
+        SigmaIJ = sqrt(SigmaIJ);
+
+        double fpair =  a0[itype][jtype]*T_ij*wc;
+        fpair -= GammaIJ *wr*wr *dot*rinv;
+        fpair += SigmaIJ * wr *randnum * dtinvsqrt;
+        fpair *= factor_dpd*rinv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        // heat transfer
+        double dQc,dQd,dQr;
+        if( r < cutT[itype][jtype]) {
+          double wrT = 1.0 - r/cutT[itype][jtype];
+          wrT = MAX(0.0,MIN(1.0,wrT));
+          wrT = pow(wrT, 0.5*powerT[itype][jtype]);
+          double randnumT = randomT->gaussian();
+          randnumT = MAX(-5.0,MIN(randnum,5.0));
+          
+          double kappaT = kappa[itype][jtype];
+          if(kappa_flag) { 
+            double factor = 1.0;
+            for(int k = 0; k < 4; k++)
+              factor += kc[itype][jtype][k]*T_pow[k];
+            kappaT *= factor;
+          }
+
+          double kij = cv[i]*cv[j]*kappaT * T_ij*T_ij;
+          double alphaij = sqrt(2.0*kboltz*kij);
+ 
+          dQc  = kij * wrT*wrT * ( T[j] - T[i] )/(T[i]*T[j]);
+          dQd  = wr*wr*( GammaIJ * vijeij*vijeij - SigmaIJ*SigmaIJ/mass[itype] ) - SigmaIJ * wr *vijeij *randnum;
+          dQd /= (cv[i]+cv[j]);
+          dQr  = alphaij * wrT * dtinvsqrt * randnumT;
+          Q[i] += (dQc + dQd + dQr );
+        }
+        //-----------------------------------------------------------
+        
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+          Q[j]    -= ( dQc - dQd + dQr );
+        }
+
+        if (eflag) {
+          evdwl = 0.5*a0[itype][jtype]*T_ij*cut[itype][jtype] * wc*wc;
+          evdwl *= factor_dpd;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairEDPD::allocate()
+{
+  int i,j;
+  allocated = 1;
+  int n = atom->ntypes;
+  
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (i = 1; i <= n; i++)
+  for (j = i; j <= n; j++)
+    setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cutT,n+1,n+1,"pair:cutT");
+  memory->create(a0,n+1,n+1,"pair:a0");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(power,n+1,n+1,"pair:power");
+  memory->create(kappa,n+1,n+1,"pair:kappa");
+  memory->create(powerT,n+1,n+1,"pair:powerT");
+
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairEDPD::settings(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+  seed = force->inumeric(FLERR,arg[1]);
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  if (seed <= 0 ) {
+    struct timespec time;
+    clock_gettime( CLOCK_REALTIME, &time );
+    seed = time.tv_nsec;  // if seed is non-positive, get the current time as the seed
+  }
+  delete random;
+  random = new RanMars(lmp,(seed + comm->me) % 900000000);
+  randomT = new RanMars(lmp,(2*seed + comm->me) % 900000000);  
+  
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+    for (j = i+1; j <= atom->ntypes; j++)
+    if (setflag[i][j])
+      cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairEDPD::coeff(int narg, char **arg)
+{
+  if (narg < 9)
+    error->all(FLERR,"Incorrect args for pair edpd coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double a0_one = force->numeric(FLERR,arg[2]);
+  double gamma_one = force->numeric(FLERR,arg[3]);
+  double power_one = force->numeric(FLERR,arg[4]);
+  double cut_one   = force->numeric(FLERR,arg[5]);
+  double kappa_one = force->numeric(FLERR,arg[6]);
+  double powerT_one= force->numeric(FLERR,arg[7]);
+  double cutT_one  = force->numeric(FLERR,arg[8]);
+
+  int iarg = 9;
+  power_flag = kappa_flag = 0;
+  double sc_one[4], kc_one[4];
+  int n = atom->ntypes;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"power") == 0) {
+      if (iarg+5 > narg) error->all(FLERR,"Illegal pair edpd coefficients");
+      for (int i = 0; i < 4; i++)
+        sc_one[i] = force->numeric(FLERR,arg[iarg+i+1]);
+      iarg += 5;
+      power_flag = 1;
+      memory->create(sc,n+1,n+1,4,"pair:sc");
+    } else if (strcmp(arg[iarg],"kappa") == 0) {
+      if (iarg+5 > narg) error->all(FLERR,"Illegal pair edpd coefficients");
+      for (int i = 0; i < 4; i++)
+        kc_one[i] = force->numeric(FLERR,arg[iarg+i+1]);
+      iarg += 5;
+      kappa_flag = 1;
+      memory->create(kc,n+1,n+1,4,"pair:kc");
+    } else error->all(FLERR,"Illegal pair edpd coefficients");
+  }
+    
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+  for (int j = MAX(jlo,i); j <= jhi; j++) {
+    a0[i][j] = a0_one;
+    gamma[i][j] = gamma_one;
+    power[i][j] = power_one;
+    cut[i][j]   = cut_one;
+    kappa[i][j] = kappa_one;
+    powerT[i][j]= powerT_one;
+    cutT[i][j]  = cutT_one;
+   
+    if(power_flag) 
+    for (int k = 0; k < 4; k++)
+      sc[i][j][k] = sc_one[k];
+
+    if(kappa_flag)
+    for (int k = 0; k < 4; k++)
+      kc[i][j][k] = kc_one[k];
+ 
+    setflag[i][j] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairEDPD::init_style()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair edpd requires ghost atoms store velocity");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
+      "Pair tdpd needs newton pair on for momentum conservation");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairEDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  cut[j][i]   = cut[i][j];
+  cutT[j][i]  = cutT[i][j];
+  a0[j][i]    = a0[i][j];
+  gamma[j][i] = gamma[i][j];
+  power[j][i] = power[i][j];
+  kappa[j][i] = kappa[i][j];
+  powerT[j][i]= powerT[i][j];
+ 
+  if(power_flag)
+  for (int k = 0; k < 4; k++)
+    sc[j][i][k] = sc[i][j][k];
+
+  if(kappa_flag)
+  for (int k = 0; k < 4; k++)
+    kc[j][i][k] = kc[i][j][k];
+ 
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairEDPD::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  for (int i = 1; i <= atom->ntypes; i++)
+  for (int j = i; j <= atom->ntypes; j++) {
+    fwrite(&setflag[i][j],sizeof(int),1,fp);
+    if (setflag[i][j]) {
+      fwrite(&a0[i][j],sizeof(double),1,fp);
+      fwrite(&gamma[i][j],sizeof(double),1,fp);
+      fwrite(&power[i][j],sizeof(double),1,fp);
+      fwrite(&cut[i][j],sizeof(double),1,fp);
+      fwrite(&kappa[i][j],sizeof(double),1,fp);
+      fwrite(&powerT[i][j],sizeof(double),1,fp);
+      fwrite(&cutT[i][j],sizeof(double),1,fp);
+      if(power_flag)
+      for (int k = 0; k < 4; k++)
+        fwrite(&sc[i][j][k],sizeof(double),1,fp);
+      
+      if(kappa_flag)
+      for (int k = 0; k < 4; k++)
+        fwrite(&kc[i][j][k],sizeof(double),1,fp);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairEDPD::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int me = comm->me;
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&a0[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&power[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&kappa[i][j],sizeof(double),1,fp);
+          fread(&powerT[i][j],sizeof(double),1,fp);
+          fread(&cutT[i][j],sizeof(double),1,fp);
+          if(power_flag)
+          for (int k = 0; k < 4; k++)
+            fread(&sc[i][j][k],sizeof(double),1,fp);
+         
+          if(kappa_flag)
+          for (int k = 0; k < 4; k++)
+            fread(&kc[i][j][k],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&power[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&kappa[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&powerT[i][j],1,MPI_DOUBLE,0,world); 
+        MPI_Bcast(&cutT[i][j],1,MPI_DOUBLE,0,world);
+        if(power_flag)
+        for (int k = 0; k < 4; k++)
+          MPI_Bcast(&sc[i][j][k],1,MPI_DOUBLE,0,world);
+  
+        if(kappa_flag)
+        for (int k = 0; k < 4; k++)
+          MPI_Bcast(&kc[i][j][k],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairEDPD::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&seed,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairEDPD::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&seed,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&seed,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+
+  // initialize Marsaglia RNG with processor-unique seed
+  // same seed that pair_style command initially specified
+
+  if (random) delete random;
+  random = new RanMars(lmp,seed + comm->me);
+  if (randomT) delete randomT;
+  randomT = new RanMars(lmp,seed + comm->me);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairEDPD::single(int i, int j, int itype, int jtype, double rsq,
+                       double factor_coul, double factor_dpd, double &fforce)
+{
+  double r,rinv,wc,phi;
+  double *T = atom->edpd_temp;
+
+  r = sqrt(rsq);
+  if (r < EPSILON) {
+    fforce = 0.0;
+    return 0.0;
+  }
+  double T_ij = 0.5*(T[i]+T[j]);
+  rinv = 1.0/r;
+  wc = 1.0 - r/cut[itype][jtype];
+  fforce = a0[itype][jtype]*T_ij*wc*factor_dpd*rinv;
+
+  phi = 0.5*a0[itype][jtype]*T_ij*cut[itype][jtype]*wc*wc;
+  return factor_dpd*phi;
+}
diff --git a/src/USER-MESO/pair_edpd.h b/src/USER-MESO/pair_edpd.h
new file mode 100644
index 0000000000..9ab0ad9670
--- /dev/null
+++ b/src/USER-MESO/pair_edpd.h
@@ -0,0 +1,85 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(edpd,PairEDPD)
+
+#else
+
+#ifndef LMP_PAIR_EDPD_H
+#define LMP_PAIR_EDPD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairEDPD : public Pair {
+ public:
+  PairEDPD(class LAMMPS *);
+  virtual ~PairEDPD();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  virtual void write_restart(FILE *);
+  virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  double cut_global;
+  int seed;
+  double **cut,**cutT; 
+  double **a0,**gamma;
+  double **power;
+  double **slope;
+  double **kappa;
+  double **powerT;
+  int power_flag, kappa_flag;
+  double ***sc,***kc;
+  class RanMars *random;
+  class RanMars *randomT;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+W: Pair tdpd needs newton pair on for momentum conservation
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp
new file mode 100644
index 0000000000..ba72304ddb
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd.cpp
@@ -0,0 +1,428 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_mdpd.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "random_mars.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include 
+
+using namespace LAMMPS_NS;
+
+#define EPSILON 1.0e-10
+
+static const char cite_pair_mdpd[] =
+  "pair mdpd command:\n\n"
+  "@Article{ZLi2013_POF,\n"
+  " author = {Li, Z. and Hu, G.H. and Wang, Z.L. and Ma Y.B. and Zhou, Z.W.},\n"
+  " title = {Three dimensional flow structures in a moving droplet on substrate: a dissipative particle dynamics study},\n"
+  " journal = {Physics of Fluids},\n"
+  " year = {2013},\n"
+  " volume = {25},\n"
+  " pages = {072103}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPD::PairMDPD(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_pair_mdpd);
+  
+  writedata = 1;
+  random = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPD::~PairMDPD()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cut_r);
+    memory->destroy(A_att);
+    memory->destroy(B_rep);
+    memory->destroy(gamma);
+    memory->destroy(sigma);
+  }
+  if (random) delete random;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMDPD::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
+  double rsq,r,rinv,dot,wc,wc_r, wr,randnum,factor_dpd;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double rhoi, rhoj;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rho= atom->rho;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double dtinvsqrt = 1.0/sqrt(update->dt);
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    vxtmp = v[i][0];
+    vytmp = v[i][1];
+    vztmp = v[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    rhoi = rho[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_dpd = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+        if (r < EPSILON) continue;     // r can be 0.0 in MDPD systems
+        rinv = 1.0/r;
+        delvx = vxtmp - v[j][0];
+        delvy = vytmp - v[j][1];
+        delvz = vztmp - v[j][2];
+        dot = delx*delvx + dely*delvy + delz*delvz;
+ 
+        wc = 1.0 - r/cut[itype][jtype];
+        wc_r = 1.0 - r/cut_r[itype][jtype];
+        wc_r = MAX(wc_r,0.0);
+        wr = wc;
+
+        rhoj = rho[j];
+        randnum = random->gaussian();
+
+        // conservative force = A_att * wc + B_rep*(rhoi+rhoj)*wc_r
+        // drag force = -gamma * wr^2 * (delx dot delv) / r
+        // random force = sigma * wr * rnd * dtinvsqrt;
+
+        fpair = A_att[itype][jtype]*wc + B_rep[itype][jtype]*(rhoi+rhoj)*wc_r;
+        fpair -= gamma[itype][jtype]*wr*wr*dot*rinv;
+        fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
+        fpair *= factor_dpd*rinv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          // unshifted eng of conservative term:
+          // eng shifted to 0.0 at cutoff
+          evdwl = 0.5*A_att[itype][jtype]*cut[itype][jtype] * wr*wr + 0.5*B_rep[itype][jtype]*cut_r[itype][jtype]*(rhoi+rhoj)*wc_r*wc_r;
+          evdwl *= factor_dpd;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairMDPD::allocate()
+{
+  int i,j;
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cut_r,n+1,n+1,"pair:cut_r");
+  memory->create(A_att,n+1,n+1,"pair:A_att");
+  memory->create(B_rep,n+1,n+1,"pair:B_rep");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMDPD::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  temperature = force->numeric(FLERR,arg[0]);
+  cut_global = force->numeric(FLERR,arg[1]);
+  seed = force->inumeric(FLERR,arg[2]);
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  if (seed <= 0 ) {
+    struct timespec time;
+    clock_gettime( CLOCK_REALTIME, &time );
+    seed = time.tv_nsec;  // if seed is non-positive, get the current time as the seed
+  }
+  delete random;
+  random = new RanMars(lmp,(seed + comm->me) % 900000000);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMDPD::coeff(int narg, char **arg)
+{
+  if(narg != 7 ) error->all(FLERR,"Incorrect args for pair coefficients\n itype jtype A B gamma cutA cutB");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double A_one = force->numeric(FLERR,arg[2]);
+  double B_one = force->numeric(FLERR,arg[3]);
+  double gamma_one = force->numeric(FLERR,arg[4]);
+  double cut_one = force->numeric(FLERR,arg[5]);
+  double cut_two = force->numeric(FLERR,arg[6]);
+
+  if(cut_one < cut_two) error->all(FLERR,"Incorrect args for pair coefficients\n cutA should be larger than cutB.");
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      A_att[i][j] = A_one;
+      B_rep[i][j] = B_one;
+      gamma[i][j] = gamma_one;
+      cut[i][j] = cut_one;
+      cut_r[i][j] = cut_two;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMDPD::init_style()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair mdpd requires ghost atoms store velocity");
+
+  if (!atom->rho_flag)
+    error->all(FLERR,"Pair style mdpd requires atom attribute rho");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
+      "Pair mdpd needs newton pair on for momentum conservation");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]);
+
+  cut[j][i] = cut[i][j];
+  cut_r[j][i] = cut_r[i][j];
+  A_att[j][i] = A_att[i][j];
+  B_rep[j][i] = B_rep[i][j];
+  gamma[j][i] = gamma[i][j];
+  sigma[j][i] = sigma[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&A_att[i][j],sizeof(double),1,fp);
+        fwrite(&B_rep[i][j],sizeof(double),1,fp);
+        fwrite(&gamma[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&cut_r[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMDPD::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&A_att[i][j],sizeof(double),1,fp);
+          fread(&B_rep[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&cut_r[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&A_att[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&B_rep[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_r[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_restart_settings(FILE *fp)
+{
+  fwrite(&temperature,sizeof(double),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&seed,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMDPD::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&temperature,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&seed,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&seed,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+
+  // initialize Marsaglia RNG with processor-unique seed
+  // same seed that pair_style command initially specified
+
+  if (random) delete random;
+  random = new RanMars(lmp,seed + comm->me);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,A_att[i][i],B_rep[i][i],gamma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g %g\n",i,j,A_att[i][j],B_rep[i][j],gamma[i][j],cut[i][j],cut_r[i][j]);
+}
+
diff --git a/src/USER-MESO/pair_mdpd.h b/src/USER-MESO/pair_mdpd.h
new file mode 100644
index 0000000000..ea0389c7fe
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd.h
@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(mdpd,PairMDPD)
+
+#else
+
+#ifndef LMP_PAIR_MDPD_H
+#define LMP_PAIR_MDPD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMDPD : public Pair {
+ public:
+  PairMDPD(class LAMMPS *);
+  virtual ~PairMDPD();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  virtual void write_restart(FILE *);
+  virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  virtual void write_data(FILE *);
+  virtual void write_data_all(FILE *);
+
+ protected:
+  double cut_global,temperature;
+  int seed;
+  double **cut, **cut_r;
+  double **A_att,**B_rep;
+  double **gamma,**sigma;
+  class RanMars *random;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair dpd requires ghost atoms store velocity
+
+Use the comm_modify vel yes command to enable this.
+
+W: Pair dpd needs newton pair on for momentum conservation
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/USER-MESO/pair_mdpd_rhosum.cpp b/src/USER-MESO/pair_mdpd_rhosum.cpp
new file mode 100644
index 0000000000..d2a4ad33d8
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd_rhosum.cpp
@@ -0,0 +1,271 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/*-----------------------------------------------------------------------
+   This is a Child Class PairMDPD for taking care of density summation 
+   before the force calculation.
+   The code uses 3D Lucy kernel, it can be modified for other kernels.
+      
+   Contributing author: Zhen Li (Brown University)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "pair_mdpd_rhosum.h"
+#include "atom.h"
+#include "force.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "neighbor.h"
+#include "update.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPDRhoSum::PairMDPDRhoSum(LAMMPS *lmp) : Pair(lmp)
+{
+  restartinfo = 0;
+
+  // set comm size needed by this Pair
+
+  comm_forward = 1;
+  first = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPDRhoSum::~PairMDPDRhoSum() {
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+  }
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::init_style()
+{
+  if (!atom->rho_flag)
+    error->all(FLERR,"Pair style mdpd/rhosum requires atom attribute rho");
+
+  // need a full neighbor list
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::compute(int eflag, int vflag) {
+  int i, j, ii, jj, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz;
+  double r, rsq, h, ih, ihsq;
+  int *jlist;
+  double wf;
+  // neighbor list variables
+  int inum, *ilist, *numneigh, **firstneigh;
+
+  if (eflag || vflag)
+    ev_setup(eflag, vflag);
+  else
+    evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double *rho = atom->rho;
+  int *type = atom->type;
+  double *mass = atom->mass;
+
+  // check consistency of pair coefficients
+  if (first) {
+    for (i = 1; i <= atom->ntypes; i++)
+    for (j = 1; i <= atom->ntypes; i++)
+    if (cutsq[i][j] > 0.0)
+    if (!setflag[i][i] || !setflag[j][j])
+    if (comm->me == 0)
+      printf("mDPD particle types %d and %d interact, but not all of their single particle properties are set.\n", i, j);
+
+    first = 0;
+  }
+
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // recompute density
+  // we use a full neighborlist here
+
+  // initialize density with zero self-contribution,
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = type[i];
+
+    h = cut[itype][itype];
+    // Lucy kernel, 3d
+    wf = 2.0889086280811262819e0 / (h * h * h);
+    rho[i] = 0;
+  }
+  
+  // add density at each atom via kernel function overlap
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      jtype = type[j];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq < cutsq[itype][jtype]) {
+        h = cut[itype][jtype];
+        ih = 1.0 / h;
+        ihsq = ih * ih;
+
+        // Lucy kernel, 3d
+        r = sqrt(rsq);
+        wf = (h - r) * ihsq;
+        wf =  2.0889086280811262819e0 * (h + 3. * r) * wf * wf * wf * ih;
+        rho[i] += mass[jtype]*wf;
+      }
+    }
+  }
+
+  // communicate densities
+  comm->forward_comm_pair(this);
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::allocate() {
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag, n + 1, n + 1, "pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
+
+  memory->create(cut, n + 1, n + 1, "pair:cut");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::settings(int narg, char **arg) {
+  if (narg != 0)
+    error->all(FLERR,"Illegal number of setting arguments for pair_style mdpd/rhosum");
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::coeff(int narg, char **arg) {
+  if (narg != 3)
+    error->all(FLERR,"Incorrect number of args for mdpd/rhosum coefficients");
+  if (!allocated)
+    allocate();
+
+  int ilo, ihi, jlo, jhi;
+  force->bounds(FLERR,arg[0], atom->ntypes, ilo, ihi);
+  force->bounds(FLERR,arg[1], atom->ntypes, jlo, jhi);
+
+  double cut_one = force->numeric(FLERR,arg[2]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+ ------------------------------------------------------------------------- */
+
+double PairMDPDRhoSum::init_one(int i, int j) {
+  if (setflag[i][j] == 0) {
+    error->all(FLERR,"All pair mdpd/rhosum coeffs are not set");
+  }
+
+  cut[j][i] = cut[i][j];
+
+  return cut[i][j];
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMDPDRhoSum::single(int i, int j, int itype, int jtype, double rsq,
+    double factor_coul, double factor_lj, double &fforce) {
+  fforce = 0.0;
+
+  return 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairMDPDRhoSum::pack_forward_comm(int n, int *list, double *buf,
+                                     int pbc_flag, int *pbc) {
+  int i, j, m;
+  double *rho = atom->rho;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = rho[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::unpack_forward_comm(int n, int first, double *buf) {
+  int i, m, last;
+  double *rho = atom->rho;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++)
+    rho[i] = buf[m++];
+}
diff --git a/src/USER-MESO/pair_mdpd_rhosum.h b/src/USER-MESO/pair_mdpd_rhosum.h
new file mode 100644
index 0000000000..a972ec7ccf
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd_rhosum.h
@@ -0,0 +1,50 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(mdpd/rhosum,PairMDPDRhoSum)
+
+#else
+
+#ifndef LMP_PAIR_MDPD_RHOSUM_H
+#define LMP_PAIR_MDPD_RHOSUM_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMDPDRhoSum : public Pair {
+ public:
+  PairMDPDRhoSum(class LAMMPS *);
+  virtual ~PairMDPDRhoSum();
+  void init_style();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  virtual double init_one(int, int);
+  virtual double single(int, int, int, int, double, double, double, double &);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+
+ protected:
+  double **cut;
+  int first;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp
new file mode 100644
index 0000000000..42904d2b5a
--- /dev/null
+++ b/src/USER-MESO/pair_tdpd.cpp
@@ -0,0 +1,480 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_tdpd.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "random_mars.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include 
+
+using namespace LAMMPS_NS;
+
+#define MIN(A,B) ((A) < (B) ? (A) : (B))
+#define MAX(A,B) ((A) > (B) ? (A) : (B))
+
+#define EPSILON 1.0e-10
+
+static const char cite_pair_tdpd[] =
+  "pair tdpd command:\n\n"
+  "@Article{ZLi2015_JCP,\n"
+  " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G.E.},\n"
+  " title = {Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems},\n"
+  " journal = {The Journal of Chemical Physics},\n"
+  " year = {2015},\n"
+  " volume = {143},\n"
+  " pages = {014101}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+PairTDPD::PairTDPD(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_pair_tdpd);
+  cc_species = atom->cc_species;
+
+  writedata = 1;
+  random = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairTDPD::~PairTDPD()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cutcc);
+
+    memory->destroy(a0);
+    memory->destroy(gamma);
+    memory->destroy(sigma);
+
+    memory->destroy(power);
+    memory->destroy(kappa);
+    memory->destroy(epsilon);
+    memory->destroy(powercc);
+  }
+
+  if (random) delete random;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairTDPD::compute(int eflag, int vflag)
+{
+  double evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **cc = atom->cc;
+  double **cc_flux = atom->cc_flux;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double dtinvsqrt = 1.0/sqrt(update->dt);
+
+  int inum = list->inum;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (int ii = 0; ii < inum; ii++) {
+    int i = ilist[ii];
+    double xtmp = x[i][0];
+    double ytmp = x[i][1];
+    double ztmp = x[i][2];
+    double vxtmp = v[i][0];
+    double vytmp = v[i][1];
+    double vztmp = v[i][2];
+    int itype = type[i];
+    int *jlist = firstneigh[i];
+    int jnum = numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = jlist[jj];
+      double factor_dpd = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      double delx = xtmp - x[j][0];
+      double dely = ytmp - x[j][1];
+      double delz = ztmp - x[j][2];
+      double rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        double r = sqrt(rsq);
+        if (r < EPSILON) continue;     // r can be 0.0 in DPD systems
+        double rinv = 1.0/r;
+        double delvx = vxtmp - v[j][0];
+        double delvy = vytmp - v[j][1];
+        double delvz = vztmp - v[j][2];
+        double dot = delx*delvx + dely*delvy + delz*delvz;
+        double wc = 1.0 - r/cut[itype][jtype];
+        wc = MAX(0,MIN(1.0,wc));
+        double wr = pow(wc, 0.5*power[itype][jtype]);
+        double randnum = random->gaussian();
+
+        // conservative force = a0 * wc
+        // drag force = -gamma * wr^2 * (delx dot delv) / r
+        // random force = sigma * wr^(power/2) * rnd * dtinvsqrt;
+
+        double fpair = a0[itype][jtype]*wc;
+        fpair -= gamma[itype][jtype]*wr*wr*dot*rinv;
+        fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
+        fpair *= factor_dpd*rinv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        // chemical concentration transport
+        if( r < cutcc[itype][jtype]) {
+          for(int k=0; kgaussian();
+            randnum = MAX(-5.0,MIN(randnum,5.0));
+            double dQc = -kappa[itype][jtype][k] * wcr*wcr *(cc[i][k]-cc[j][k]);
+            double dQr = epsilon[itype][jtype][k] *wcr* (cc[i][k]+cc[j][k]) *randnum*dtinvsqrt;
+            cc_flux[i][k] += (dQc + dQr);
+            if (newton_pair || j < nlocal)
+              cc_flux[j][k] -= ( dQc + dQr );
+          }
+        }
+        //-----------------------------------------------------------
+        
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wc*wc;
+          evdwl *= factor_dpd;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairTDPD::allocate()
+{
+  int i,j;
+  allocated = 1;
+  int n = atom->ntypes;
+  
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (i = 1; i <= n; i++)
+  for (j = i; j <= n; j++)
+    setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cutcc,n+1,n+1,"pair:cutcc");
+  memory->create(a0,n+1,n+1,"pair:a0");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(power,n+1,n+1,"pair:power");
+  memory->create(kappa,n+1,n+1,cc_species,"pair:kappa");
+  memory->create(epsilon,n+1,n+1,cc_species,"pair:epsilon");  
+  memory->create(powercc,n+1,n+1,cc_species,"pair:powercc");
+
+  for (i = 0; i <= atom->ntypes; i++)
+  for (j = 0; j <= atom->ntypes; j++)
+    sigma[i][j] = gamma[i][j] = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairTDPD::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  temperature = force->numeric(FLERR,arg[0]);
+  cut_global = force->numeric(FLERR,arg[1]);
+  seed = force->inumeric(FLERR,arg[2]);
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  if (seed <= 0 ) {
+    struct timespec time;
+    clock_gettime( CLOCK_REALTIME, &time );
+    seed = time.tv_nsec;  // if seed is non-positive, get the current time as the seed
+  }
+  delete random;
+  random = new RanMars(lmp,(seed + comm->me) % 900000000);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+    for (j = i+1; j <= atom->ntypes; j++)
+    if (setflag[i][j])
+      cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairTDPD::coeff(int narg, char **arg)
+{
+  if (narg != 7 + 3*cc_species)
+    error->all(FLERR,"Incorrect args for pair tdpd coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double a0_one = force->numeric(FLERR,arg[2]);
+  double gamma_one = force->numeric(FLERR,arg[3]);
+  double power_one = force->numeric(FLERR,arg[4]);
+  double cut_one   = force->numeric(FLERR,arg[5]);
+  double cutcc_one = force->numeric(FLERR,arg[6]);
+  double kappa_one[cc_species],epsilon_one[cc_species],powercc_one[cc_species];
+  for(int k=0; knumeric(FLERR,arg[7+3*k]);
+    epsilon_one[k] = force->numeric(FLERR,arg[8+3*k]);
+    powercc_one[k] = force->numeric(FLERR,arg[9+3*k]);
+  }
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+  for (int j = MAX(jlo,i); j <= jhi; j++) {
+    a0[i][j] = a0_one;
+    gamma[i][j] = gamma_one;
+    power[i][j] = power_one;
+    cut[i][j]   = cut_one;
+    cutcc[i][j] = cutcc_one;
+    for(int k=0; kall(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairTDPD::init_style()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair style tdpd requires ghost atoms store velocity");
+
+  if (!atom->tdpd_flag)
+    error->all(FLERR,"Pair style tdpd requires atom properties cc/cc_flux");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0)
+    error->warning(FLERR,"Pair tdpd needs newton pair on "
+                   "for momentum conservation");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairTDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]);
+
+  cut[j][i]   = cut[i][j];
+  cutcc[j][i] = cutcc[i][j];
+  a0[j][i]    = a0[i][j];
+  gamma[j][i] = gamma[i][j];
+  sigma[j][i] = sigma[i][j];
+  power[j][i] = power[i][j];
+  for(int k=0; kntypes; i++)
+  for (int j = i; j <= atom->ntypes; j++) {
+    fwrite(&setflag[i][j],sizeof(int),1,fp);
+    if (setflag[i][j]) {
+      fwrite(&a0[i][j],sizeof(double),1,fp);
+      fwrite(&gamma[i][j],sizeof(double),1,fp);
+      fwrite(&power[i][j],sizeof(double),1,fp);
+      fwrite(&cut[i][j],sizeof(double),1,fp);
+      fwrite(&cutcc[i][j],sizeof(double),1,fp);
+      for(int k=0; kme;
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&a0[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&power[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&cutcc[i][j],sizeof(double),1,fp);
+          for(int k=0; kme == 0) {
+    fread(&temperature,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&seed,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&seed,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+
+  // initialize Marsaglia RNG with processor-unique seed
+  // same seed that pair_style command initially specified
+
+  if (random) delete random;
+  random = new RanMars(lmp,seed + comm->me);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairTDPD::single(int i, int j, int itype, int jtype, double rsq,
+                       double factor_coul, double factor_dpd, double &fforce)
+{
+  double r,rinv,wc,phi;
+
+  r = sqrt(rsq);
+  if (r < EPSILON) {
+    fforce = 0.0;
+    return 0.0;
+  }
+
+  rinv = 1.0/r;
+  wc = 1.0 - r/cut[itype][jtype];
+  fforce = a0[itype][jtype]*wc*factor_dpd*rinv;
+
+  phi = 0.5*a0[itype][jtype]*cut[itype][jtype]*wc*wc;
+  return factor_dpd*phi;
+}
diff --git a/src/USER-MESO/pair_tdpd.h b/src/USER-MESO/pair_tdpd.h
new file mode 100644
index 0000000000..9245308d38
--- /dev/null
+++ b/src/USER-MESO/pair_tdpd.h
@@ -0,0 +1,81 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(tdpd,PairTDPD)
+
+#else
+
+#ifndef LMP_PAIR_TDPD_H
+#define LMP_PAIR_TDPD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairTDPD : public Pair {
+ public:
+  PairTDPD(class LAMMPS *);
+  virtual ~PairTDPD();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  virtual void write_restart(FILE *);
+  virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  double cut_global,temperature;
+  int seed,cc_species;
+  double **cut,**cutcc; 
+  double **a0,**gamma,**sigma;
+  double **power;
+  double ***kappa,***epsilon;
+  double ***powercc;
+  class RanMars *random;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+W: Pair tdpd needs newton pair on for momentum conservation
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 2fd25df9be..a8c33fa380 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -47,6 +47,7 @@ fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
 fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
 fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310
 fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014
+fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017
 fix smd, Axel Kohlmeyer, akohlmey at gmail.com, 19 May 2008
 fix ti/spring, Rodrigo Freitas (Unicamp/Brazil), rodrigohb at gmail.com, 7 Nov 2013
 fix ttm/mod, Sergey Starikov and Vasily Pisarev (JIHT), pisarevvv at gmail.com, 2 Feb 2015
@@ -62,6 +63,7 @@ pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11
 pair_style eam/cd, Alexander Stukowski, stukowski at mm.tu-darmstadt.de, 7 Nov 09
+pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17
 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
@@ -74,3 +76,4 @@ pair_style srp, Tim Sirk, tim.sirk at us.army.mil, 21 Nov 14
 pair_style tersoff/table, Luca Ferraro, luca.ferraro@caspur.it, 1 Dec 11
 pair_style momb, Kristen Fichthorn, Tonnam Balankura, Ya Zhou, fichthorn@psu.edu, 18 Mar 17
 temper/grem, David Stelter, dstelter@bu.edu, 22 Nov 16
+temper/npt, Amulya K. Pervaje, Cody K. Addington, amulyapervaje@gmail.com , 31 Aug 17
diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp
new file mode 100644
index 0000000000..58b0e95a97
--- /dev/null
+++ b/src/USER-MISC/fix_rhok.cpp
@@ -0,0 +1,245 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ulf R. Pedersen, ulf@urp.dk
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+
+#include "fix_rhok.h"
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "respa.h"
+#include "update.h"
+#include "citeme.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+static const char cite_fix_rhok[] =
+  "Bias on the collective density field (fix rhok):\n\n"
+  "@Article{pedersen_jcp139_104102_2013,\n"
+  "title = {Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation},\n"
+  "volume = {139},\n"
+  "number = {10},\n"
+  "url = {http://aip.scitation.org/doi/10.1063/1.4818747},\n"
+  "doi = {10.1063/1.4818747},\n"
+  "urldate = {2017-10-03},\n"
+  "journal = {J. Chem. Phys.},\n"
+  "author = {Pedersen, Ulf R.},\n"
+  "year = {2013},\n"
+  "pages = {104102}\n"
+  "}\n\n";
+
+FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
+  : Fix( inLMP, inArgc, inArgv )
+{
+
+  if (lmp->citeme) lmp->citeme->add(cite_fix_rhok);
+
+  // Check arguments
+  if( inArgc != 8 )
+    error->all(FLERR,"Illegal fix rhoKUmbrella command" );
+
+  // Set up fix flags
+  scalar_flag = 1;         // have compute_scalar
+  vector_flag = 1;         // have compute_vector...
+  size_vector = 3;         // ...with this many components
+  global_freq = 1;         // whose value can be computed at every timestep
+  thermo_energy = 1;       // this fix changes system's potential energy
+  extscalar = 0;           // but the deltaPE might not scale with # of atoms
+  extvector = 0;           // neither do the components of the vector
+
+  // Parse fix options
+  int n[3];
+
+  n[0]   = force->inumeric(FLERR,inArgv[3]);
+  n[1]   = force->inumeric(FLERR,inArgv[4]);
+  n[2]   = force->inumeric(FLERR,inArgv[5]);
+
+  mK[0] = n[0]*(2*M_PI / (domain->boxhi[0] - domain->boxlo[0]));
+  mK[1] = n[1]*(2*M_PI / (domain->boxhi[1] - domain->boxlo[1]));
+  mK[2] = n[2]*(2*M_PI / (domain->boxhi[2] - domain->boxlo[2]));
+
+  mKappa = force->numeric(FLERR,inArgv[6]);
+  mRhoK0 = force->numeric(FLERR,inArgv[7]);
+}
+
+// Methods that this fix implements
+// --------------------------------
+
+// Tells LAMMPS where this fix should act
+int
+FixRhok::setmask()
+{
+  int mask = 0;
+
+  // This fix modifies forces...
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
+
+  // ...and potential energies
+  mask |= THERMO_ENERGY;
+
+  return mask;
+}
+
+// Initializes the fix at the beginning of a run
+void
+FixRhok::init()
+{
+  // RESPA boilerplate
+  if( strcmp( update->integrate_style, "respa" ) == 0 )
+    mNLevelsRESPA = ((Respa *) update->integrate)->nlevels;
+
+  // Count the number of affected particles
+  int nThisLocal = 0;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  for( int i = 0; i < nlocal; i++ ) {   // Iterate through all atoms on this CPU
+    if( mask[i] & groupbit ) {          // ...only those affected by this fix
+      nThisLocal++;
+    }
+  }
+  MPI_Allreduce( &nThisLocal, &mNThis,
+                 1, MPI_INT, MPI_SUM, world );
+  mSqrtNThis = sqrt( mNThis );
+}
+
+// Initial application of the fix to a system (when doing MD)
+void
+FixRhok::setup( int inVFlag )
+{
+  if( strcmp( update->integrate_style, "verlet" ) == 0 )
+    post_force( inVFlag );
+  else
+    {
+      ((Respa *) update->integrate)->copy_flevel_f( mNLevelsRESPA - 1 );
+      post_force_respa( inVFlag, mNLevelsRESPA - 1,0 );
+      ((Respa *) update->integrate)->copy_f_flevel( mNLevelsRESPA - 1 );
+    }
+}
+
+// Initial application of the fix to a system (when doing minimization)
+void
+FixRhok::min_setup( int inVFlag )
+{
+  post_force( inVFlag );
+}
+
+// Modify the forces calculated in the main force loop of ordinary MD
+void
+FixRhok::post_force( int inVFlag )
+{
+  double **x = atom->x;
+  double **f = atom->f;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  // Loop over locally-owned atoms affected by this fix and calculate the
+  // partial rhoK's
+  mRhoKLocal[0] = 0.0;
+  mRhoKLocal[1] = 0.0;
+
+  for( int i = 0; i < nlocal; i++ ) {   // Iterate through all atoms on this CPU
+    if( mask[i] & groupbit ) {          // ...only those affected by this fix
+
+      // rho_k = sum_i exp( - i k.r_i )
+      mRhoKLocal[0] += cos( mK[0]*x[i][0] + mK[1]*x[i][1] + mK[2]*x[i][2] );
+      mRhoKLocal[1] -= sin( mK[0]*x[i][0] + mK[1]*x[i][1] + mK[2]*x[i][2] );
+    }
+  }
+
+  // Now calculate mRhoKGlobal
+  MPI_Allreduce( mRhoKLocal, mRhoKGlobal,
+                 2, MPI_DOUBLE, MPI_SUM, world );
+
+  // Info:  < \sum_{i,j} e^{-ik.(r_i - r_j)} > ~ N, so
+  // we define rho_k as (1 / sqrt(N)) \sum_i e^{-i k.r_i}, so that
+  //  is intensive.
+  mRhoKGlobal[0] /= mSqrtNThis;
+  mRhoKGlobal[1] /= mSqrtNThis;
+
+  // We'll need magnitude of rho_k
+  double rhoK = sqrt( mRhoKGlobal[0]*mRhoKGlobal[0]
+                      + mRhoKGlobal[1]*mRhoKGlobal[1] );
+
+  for( int i = 0; i < nlocal; i++ ) {   // Iterate through all atoms on this CPU
+    if( mask[i] & groupbit ) {          // ...only those affected by this fix
+
+      // Calculate forces
+      // U = kappa/2 ( |rho_k| - rho_k^0 )^2
+      // f_i = -grad_i U = -kappa ( |rho_k| - rho_k^0 ) grad_i |rho_k|
+      // grad_i |rho_k| = Re( rho_k* (-i k e^{-i k . r_i} / sqrt(N)) ) / |rho_k|
+      //
+      // In terms of real and imag parts of rho_k,
+      //
+      // Re( rho_k* (-i k e^{-i k . r_i}) ) =
+      //   (- Re[rho_k] * sin( k . r_i ) - Im[rho_k] * cos( k . r_i )) * k
+
+      double sinKRi = sin( mK[0]*x[i][0] + mK[1]*x[i][1] + mK[2]*x[i][2] );
+      double cosKRi = cos( mK[0]*x[i][0] + mK[1]*x[i][1] + mK[2]*x[i][2] );
+
+      double prefactor = mKappa * ( rhoK - mRhoK0 ) / rhoK
+        * (-mRhoKGlobal[0]*sinKRi - mRhoKGlobal[1]*cosKRi) / mSqrtNThis;
+      f[i][0] -= prefactor * mK[0];
+      f[i][1] -= prefactor * mK[1];
+      f[i][2] -= prefactor * mK[2];
+    }
+  }
+}
+
+// Forces in RESPA loop
+void
+FixRhok::post_force_respa( int inVFlag, int inILevel, int inILoop )
+{
+  if( inILevel == mNLevelsRESPA - 1 )
+    post_force( inVFlag );
+}
+
+// Forces in minimization loop
+void
+FixRhok::min_post_force( int inVFlag )
+{
+  post_force( inVFlag );
+}
+
+// Compute the change in the potential energy induced by this fix
+double
+FixRhok::compute_scalar()
+{
+  double rhoK = sqrt( mRhoKGlobal[0]*mRhoKGlobal[0]
+                      + mRhoKGlobal[1]*mRhoKGlobal[1] );
+
+  return 0.5 * mKappa * (rhoK - mRhoK0) * (rhoK - mRhoK0);
+}
+
+// Compute the ith component of the vector
+double
+FixRhok::compute_vector( int inI )
+{
+  if( inI == 0 )
+    return mRhoKGlobal[0];   // Real part
+  else if( inI == 1 )
+    return mRhoKGlobal[1];   // Imagniary part
+  else if( inI == 2 )
+    return sqrt( mRhoKGlobal[0]*mRhoKGlobal[0]
+                 + mRhoKGlobal[1]*mRhoKGlobal[1] );
+  else
+    return 12345.0;
+}
diff --git a/src/USER-MISC/fix_rhok.h b/src/USER-MISC/fix_rhok.h
new file mode 100644
index 0000000000..c950c08b1d
--- /dev/null
+++ b/src/USER-MISC/fix_rhok.h
@@ -0,0 +1,77 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(rhok,FixRhok)
+
+#else
+
+#ifndef LMP_FIX_RHOK_H
+#define LMP_FIX_RHOK_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixRhok : public Fix
+{
+public:
+  // Constructor: all the parameters to this fix specified in
+  // the LAMMPS input get passed in
+  FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );
+  virtual ~FixRhok() {};
+
+  // Methods that this fix implements
+  // --------------------------------
+
+  // Tells LAMMPS where this fix should act
+  int setmask();
+
+  // Initializes the fix at the beginning of a run
+  void init();
+
+  // Initial application of the fix to a system (when doing MD / minimization)
+  void setup( int inVFlag );
+  void min_setup( int inVFlag );
+
+  // Modify the forces calculated in the main force loop, either when
+  // doing usual MD, RESPA MD or minimization
+  void post_force( int inVFlag );
+  void post_force_respa( int inVFlag, int inILevel, int inILoop );
+  void min_post_force( int inVFlag );
+
+  // Compute the change in the potential energy induced by this fix
+  double compute_scalar();
+
+        // Compute the ith component of the vector associated with this fix
+  double compute_vector( int inI );
+
+private:
+  // RESPA boilerplate
+  int mNLevelsRESPA;
+
+  // Defining parameters for this umbrella
+        double mK[3], mKappa, mRhoK0;
+
+        // Number of particles affected by the fix
+        int mNThis;
+        double mSqrtNThis;
+
+        // Real and imaginary parts of rho_k := sum_i exp( - i k . r_i )
+        double mRhoKLocal[2], mRhoKGlobal[2];
+};
+
+}  // namespace LAMMPS_NS
+
+#endif // __FIX_RHOK__
+#endif // FIX_CLASS
+
diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp
index b527e4b788..b2d3ee0779 100644
--- a/src/USER-MISC/fix_smd.cpp
+++ b/src/USER-MISC/fix_smd.cpp
@@ -58,6 +58,7 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
+  virial_flag = 1;
 
   int argoffs=3;
   if (strcmp(arg[argoffs],"cvel") == 0) {
@@ -181,6 +182,11 @@ void FixSMD::setup(int vflag)
 
 void FixSMD::post_force(int vflag)
 {
+  // energy and virial setup
+
+  if (vflag) v_setup(vflag);
+  else evflag = 0;
+
   if (styleflag & SMD_TETHER) smd_tether();
   else smd_couple();
 
@@ -238,12 +244,15 @@ void FixSMD::smd_tether()
   // apply restoring force to atoms in group
   // f = -k*(r-r0)*mass/masstotal
 
+  double **x = atom->x;
   double **f = atom->f;
+  imageint *image = atom->image;
   int *mask = atom->mask;
   int *type = atom->type;
   double *mass = atom->mass;
   double *rmass = atom->rmass;
   double massfrac;
+  double unwrap[3],v[6];
   int nlocal = atom->nlocal;
 
   ftotal[0] = ftotal[1] = ftotal[2] = 0.0;
@@ -259,6 +268,16 @@ void FixSMD::smd_tether()
         ftotal[0] -= fx*massfrac;
         ftotal[1] -= fy*massfrac;
         ftotal[2] -= fz*massfrac;
+        if (evflag) {
+          domain->unmap(x[i],image[i],unwrap);
+          v[0] = fx*massfrac*unwrap[0];
+          v[1] = fy*massfrac*unwrap[1];
+          v[2] = fz*massfrac*unwrap[2];
+          v[3] = fx*massfrac*unwrap[1];
+          v[4] = fx*massfrac*unwrap[2];
+          v[5] = fy*massfrac*unwrap[2];
+          v_tally(i, v);
+        }
       }
   } else {
     for (int i = 0; i < nlocal; i++)
@@ -270,6 +289,16 @@ void FixSMD::smd_tether()
         ftotal[0] -= fx*massfrac;
         ftotal[1] -= fy*massfrac;
         ftotal[2] -= fz*massfrac;
+        if (evflag) {
+          domain->unmap(x[i],image[i],unwrap);
+          v[0] = fx*massfrac*unwrap[0];
+          v[1] = fy*massfrac*unwrap[1];
+          v[2] = fz*massfrac*unwrap[2];
+          v[3] = fx*massfrac*unwrap[1];
+          v[4] = fx*massfrac*unwrap[2];
+          v[5] = fy*massfrac*unwrap[2];
+          v_tally(i, v);
+        }
       }
   }
 }
diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
index f3dec42a83..aeaf2f78ba 100644
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -98,7 +98,7 @@ int FixSRP::setmask()
 
 void FixSRP::init()
 {
-  if (force->pair_match("hybrid",1) == NULL)
+  if (force->pair_match("hybrid",1) == NULL && force->pair_match("hybrid/overlay",1) == NULL)
     error->all(FLERR,"Cannot use pair srp without pair_style hybrid");
 
   int has_rigid = 0;
@@ -304,7 +304,7 @@ void FixSRP::setup_pre_force(int zz)
   domain->image_check();
   domain->box_too_small_check();
   modify->setup_pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
   neighbor->ncalls = 0;
 
   // new atom counts
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index 4bf90fdca3..d2fc6ac901 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -628,99 +628,99 @@ void FixTTMMod::end_of_step()
           T_electron[ixnode][iynode][iznode] =
             T_electron_first[ixnode][iynode][iznode];
 
-      stability_criterion = 1.0 -
-        2.0*inner_dt/el_specific_heat *
+    stability_criterion = 1.0 -
+      2.0*inner_dt/el_specific_heat *
+      (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+    if (stability_criterion < 0.0) {
+      inner_dt = 0.25*el_specific_heat /
         (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
-      if (stability_criterion < 0.0) {
-        inner_dt = 0.25*el_specific_heat /
-          (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
-      }
-      num_inner_timesteps = static_cast(update->dt/inner_dt) + 1;
-      inner_dt = update->dt/double(num_inner_timesteps);
-      if (num_inner_timesteps > 1000000)
-        error->warning(FLERR,"Too many inner timesteps in fix ttm/mod",0);
-      for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
-           ith_inner_timestep++) {
-        for (int ixnode = 0; ixnode < nxnodes; ixnode++)
-          for (int iynode = 0; iynode < nynodes; iynode++)
-            for (int iznode = 0; iznode < nznodes; iznode++)
-              T_electron_old[ixnode][iynode][iznode] =
-                T_electron[ixnode][iynode][iznode];
-        // compute new electron T profile
-        duration = duration + inner_dt;
-        for (int ixnode = 0; ixnode < nxnodes; ixnode++)
-          for (int iynode = 0; iynode < nynodes; iynode++)
-            for (int iznode = 0; iznode < nznodes; iznode++) {
-              int right_xnode = ixnode + 1;
-              int right_ynode = iynode + 1;
-              int right_znode = iznode + 1;
-              if (right_xnode == nxnodes) right_xnode = 0;
-              if (right_ynode == nynodes) right_ynode = 0;
-              if (right_znode == nznodes) right_znode = 0;
-              int left_xnode = ixnode - 1;
-              int left_ynode = iynode - 1;
-              int left_znode = iznode - 1;
-              if (left_xnode == -1) left_xnode = nxnodes - 1;
-              if (left_ynode == -1) left_ynode = nynodes - 1;
-              if (left_znode == -1) left_znode = nznodes - 1;
-              double skin_layer_d = double(skin_layer);
-              double ixnode_d = double(ixnode);
-              double surface_d = double(t_surface_l);
-              mult_factor = 0.0;
-              if (duration < width){
-                if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
-              }
-              if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
-              double cr_vac = 1;
-              if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
-              double cr_v_l_x = 1;
-              if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
-              double cr_v_r_x = 1;
-              if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
-              double cr_v_l_y = 1;
-              if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
-              double cr_v_r_y = 1;
-              if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
-              double cr_v_l_z = 1;
-              if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
-              double cr_v_r_z = 1;
-              if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
-              if (cr_vac != 0) {
-                T_electron[ixnode][iynode][iznode] =
-                  T_electron_old[ixnode][iynode][iznode] +
-                  inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
-                  ((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
-                    (T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
-                    cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
-                    (T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
-                   (cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
-                    (T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
-                    cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
-                    (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
-                   (cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
-                    (T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
-                    cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
-                    (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
-                T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
-                  (mult_factor -
-                   net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
-              }
-              else T_electron[ixnode][iynode][iznode] =
-                     T_electron_old[ixnode][iynode][iznode];
-              if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
-                T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
-
-              if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
-                el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
-              if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
-                el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
+    }
+    num_inner_timesteps = static_cast(update->dt/inner_dt) + 1;
+    inner_dt = update->dt/double(num_inner_timesteps);
+    if (num_inner_timesteps > 1000000)
+      error->warning(FLERR,"Too many inner timesteps in fix ttm/mod",0);
+    for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
+         ith_inner_timestep++) {
+      for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+        for (int iynode = 0; iynode < nynodes; iynode++)
+          for (int iznode = 0; iznode < nznodes; iznode++)
+            T_electron_old[ixnode][iynode][iznode] =
+              T_electron[ixnode][iynode][iznode];
+      // compute new electron T profile
+      duration = duration + inner_dt;
+      for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+        for (int iynode = 0; iynode < nynodes; iynode++)
+          for (int iznode = 0; iznode < nznodes; iznode++) {
+            int right_xnode = ixnode + 1;
+            int right_ynode = iynode + 1;
+            int right_znode = iznode + 1;
+            if (right_xnode == nxnodes) right_xnode = 0;
+            if (right_ynode == nynodes) right_ynode = 0;
+            if (right_znode == nznodes) right_znode = 0;
+            int left_xnode = ixnode - 1;
+            int left_ynode = iynode - 1;
+            int left_znode = iznode - 1;
+            if (left_xnode == -1) left_xnode = nxnodes - 1;
+            if (left_ynode == -1) left_ynode = nynodes - 1;
+            if (left_znode == -1) left_znode = nznodes - 1;
+            double skin_layer_d = double(skin_layer);
+            double ixnode_d = double(ixnode);
+            double surface_d = double(t_surface_l);
+            mult_factor = 0.0;
+            if (duration < width){
+              if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
             }
-      }
-      stability_criterion = 1.0 -
-        2.0*inner_dt/el_specific_heat *
-        (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+            if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
+            double cr_vac = 1;
+            if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
+            double cr_v_l_x = 1;
+            if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
+            double cr_v_r_x = 1;
+            if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
+            double cr_v_l_y = 1;
+            if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
+            double cr_v_r_y = 1;
+            if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
+            double cr_v_l_z = 1;
+            if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
+            double cr_v_r_z = 1;
+            if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
+            if (cr_vac != 0) {
+              T_electron[ixnode][iynode][iznode] =
+                T_electron_old[ixnode][iynode][iznode] +
+                inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
+                ((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
+                  (T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
+                  cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
+                  (T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
+                 (cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
+                  (T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
+                  cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
+                  (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
+                 (cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
+                  (T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
+                  cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
+                  (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
+              T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
+                (mult_factor -
+                 net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
+            }
+            else T_electron[ixnode][iynode][iznode] =
+                   T_electron_old[ixnode][iynode][iznode];
+            if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
+              T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
 
-    } while (stability_criterion < 0.0);
+            if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
+              el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
+            if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
+              el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
+          }
+    }
+    stability_criterion = 1.0 -
+      2.0*inner_dt/el_specific_heat *
+      (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+
+  } while (stability_criterion < 0.0);
   // output nodal temperatures for current timestep
   if ((nfileevery) && !(update->ntimestep % nfileevery)) {
     // compute atomic Ta for each grid point
diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp
index d52b2e4a47..3345549ae3 100644
--- a/src/USER-MISC/pair_edip_multi.cpp
+++ b/src/USER-MISC/pair_edip_multi.cpp
@@ -364,7 +364,7 @@ void PairEDIPMulti::edip_fc(double r, Param *param, double &f, double &fdr)
   double c = param->cutoffC;
   double alpha = param->alpha;
   double x;
-  double v1, v2, v3;
+  double v1, v2;
 
   if(r < c + 1E-6)
   {
diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
new file mode 100644
index 0000000000..cf859a28f8
--- /dev/null
+++ b/src/USER-MISC/pair_extep.cpp
@@ -0,0 +1,1189 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Jan Los
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_extep.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "my_page.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+
+/* ---------------------------------------------------------------------- */
+
+PairExTeP::PairExTeP(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+  ghostneigh = 1;
+
+  nelements = 0;
+  elements = NULL;
+  nparams = maxparam = 0;
+  params = NULL;
+  elem2param = NULL;
+
+  maxlocal = 0;
+  SR_numneigh = NULL;
+  SR_firstneigh = NULL;
+  ipage = NULL;
+  pgsize = oneatom = 0;
+  map = NULL;
+
+  Nt = NULL;
+  Nd = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairExTeP::~PairExTeP()
+{
+  if (elements)
+    for (int i = 0; i < nelements; i++) delete [] elements[i];
+  delete [] elements;
+  memory->destroy(params);
+  memory->destroy(elem2param);
+
+  memory->destroy(SR_numneigh);
+  memory->sfree(SR_firstneigh);
+  delete [] ipage;
+  memory->destroy(Nt);
+  memory->destroy(Nd);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cutghost);
+    delete [] map;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   create SR neighbor list from main neighbor list
+   SR neighbor list stores neighbors of ghost atoms
+------------------------------------------------------------------------- */
+
+void PairExTeP::SR_neigh()
+{
+  int i,j,ii,jj,n,allnum,jnum,itype,jtype,iparam_ij;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+  if (atom->nmax > maxlocal) {  // ensure there is enough space
+    maxlocal = atom->nmax;      // for atoms and ghosts allocated
+    memory->destroy(SR_numneigh);
+    memory->sfree(SR_firstneigh);
+    memory->destroy(Nt);
+    memory->destroy(Nd);
+    memory->create(SR_numneigh,maxlocal,"ExTeP:numneigh");
+    SR_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+                           "ExTeP:firstneigh");
+    memory->create(Nt,maxlocal,"ExTeP:Nt");
+    memory->create(Nd,maxlocal,"ExTeP:Nd");
+  }
+
+  allnum = list->inum + list->gnum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // store all SR neighs of owned and ghost atoms
+  // scan full neighbor list of I
+
+  ipage->reset();
+
+  for (ii = 0; ii < allnum; ii++) {
+    i = ilist[ii];
+    itype=map[type[i]];
+
+    n = 0;
+    neighptr = ipage->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    Nt[i] = 0.0;
+    Nd[i] = 0.0;
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      jtype=map[type[j]];
+      iparam_ij = elem2param[itype][jtype][jtype];
+
+      if (rsq < params[iparam_ij].cutsq) {
+        neighptr[n++] = j;
+        double tmp_fc = ters_fc(sqrt(rsq),¶ms[iparam_ij]);
+        Nt[i] += tmp_fc;
+        if (itype!=jtype) {
+          Nd[i] += tmp_fc;
+        }
+      }
+    }
+  //printf("SR_neigh : N[%d] = %f\n",i,N[i]);
+
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::compute(int eflag, int vflag)
+{
+  int i,j,k,ii,jj,kk,inum,jnum;
+  int itype,jtype,ktype,iparam_ij,iparam_ijk;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,rsq1,rsq2,r2;
+  double delr1[3],delr2[3],fi[3],fj[3],fk[3];
+  double zeta_ij,prefactor;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = vflag_atom = 0;
+
+  SR_neigh();
+
+  double **x = atom->x;
+  double **f = atom->f;
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over full neighbor list of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    itype = map[type[i]];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // two-body interactions, skip half of them
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtag = tag[j];
+
+      if (itag > jtag) {
+        if ((itag+jtag) % 2 == 0) continue;
+      } else if (itag < jtag) {
+        if ((itag+jtag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < x[i][2]) continue;
+        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+      }
+
+      jtype = map[type[j]];
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      iparam_ij = elem2param[itype][jtype][jtype];
+      if (rsq > params[iparam_ij].cutsq) continue;
+
+      repulsive(¶ms[iparam_ij],rsq,fpair,eflag,evdwl);
+
+      f[i][0] += delx*fpair;
+      f[i][1] += dely*fpair;
+      f[i][2] += delz*fpair;
+      f[j][0] -= delx*fpair;
+      f[j][1] -= dely*fpair;
+      f[j][2] -= delz*fpair;
+
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                           evdwl,0.0,fpair,delx,dely,delz);
+    }
+
+    // three-body interactions      -(bij + Fcorrection) * fA
+    // skip immediately if I-J is not within cutoff
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtag = tag[j];
+      jtype = map[type[j]];
+      iparam_ij = elem2param[itype][jtype][jtype];
+
+      delr1[0] = x[j][0] - xtmp;
+      delr1[1] = x[j][1] - ytmp;
+      delr1[2] = x[j][2] - ztmp;
+      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+      if (rsq1 > params[iparam_ij].cutsq) continue;
+
+      // accumulate bondorder zeta for each i-j interaction via loop over k
+
+      zeta_ij = 0.0;
+
+      /* F_IJ (1) */
+      // compute correction to energy and forces
+      // dE/dr = -Fij(Zi,Zj) dV/dr
+      //         - dFij/dZi dZi/dr V
+      //         (conjugate term is computed when j is a central atom)
+
+      double FXY, dFXY_dNdij, dFXY_dNdji, fa, fa_d, deng, fpair;
+      double Ntij = Nt[i];
+      double Ndij = Nd[i];
+      double Ntji = Nt[j];
+      double Ndji = Nd[j];
+      double r = sqrt(rsq1);
+      double fc_ij = ters_fc(r,¶ms[iparam_ij]);
+
+      Ntij -= fc_ij;
+      Ntji -= fc_ij;
+      if (jtype!=itype) {
+        Ndij -= fc_ij;
+        Ndji -= fc_ij;
+      }
+      if (Ntij<0) { Ntij=0.; }
+      if (Ndij<0) { Ndij=0.; }
+      if (Ntji<0) { Ntji=0.; }
+      if (Ndji<0) { Ndji=0.; }
+      FXY = F_corr(itype, jtype, Ndij, Ndji, &dFXY_dNdij, &dFXY_dNdji);
+
+      // envelop functions
+      double fenv, dfenv_ij;
+      fenv = envelop_function(Ntij, Ntji, &dfenv_ij);
+      //
+      double Fc = fenv * FXY;
+      double dFc_dNtij = dfenv_ij * FXY;
+      double dFc_dNdij = fenv * dFXY_dNdij;
+
+      fa = ters_fa(r,¶ms[iparam_ij]);
+      fa_d = ters_fa_d(r,¶ms[iparam_ij]);
+      deng = 0.5 * fa * Fc;
+      fpair = 0.5 * fa_d * Fc / r;
+
+      f[i][0] += delr1[0]*fpair;
+      f[i][1] += delr1[1]*fpair;
+      f[i][2] += delr1[2]*fpair;
+      f[j][0] -= delr1[0]*fpair;
+      f[j][1] -= delr1[1]*fpair;
+      f[j][2] -= delr1[2]*fpair;
+
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                           deng,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]);
+      /* END F_IJ (1) */
+
+      for (kk = 0; kk < jnum; kk++) {
+        if (jj == kk) continue;
+        k = jlist[kk];
+        k &= NEIGHMASK;
+        ktype = map[type[k]];
+        iparam_ijk = elem2param[itype][jtype][ktype];
+
+        delr2[0] = x[k][0] - xtmp;
+        delr2[1] = x[k][1] - ytmp;
+        delr2[2] = x[k][2] - ztmp;
+        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+        r2 = sqrt(rsq2);
+
+        zeta_ij += zeta(¶ms[iparam_ijk],r,r2,delr1,delr2);
+
+        /* F_IJ (2) */
+        // compute force components due to spline derivatives
+        // uses only the part with FXY_x (FXY_y is done when i and j are inversed)
+        int iparam_ik = elem2param[itype][ktype][0];
+        double fc_ik_d = ters_fc_d(r2,¶ms[iparam_ik]);
+        double fc_prefac_ik_0 = 1.0 * fc_ik_d * fa / r2;
+        double fc_prefac_ik = dFc_dNtij * fc_prefac_ik_0;
+        f[i][0] += fc_prefac_ik * delr2[0];
+        f[i][1] += fc_prefac_ik * delr2[1];
+        f[i][2] += fc_prefac_ik * delr2[2];
+        f[k][0] -= fc_prefac_ik * delr2[0];
+        f[k][1] -= fc_prefac_ik * delr2[1];
+        f[k][2] -= fc_prefac_ik * delr2[2];
+        if ( itype != ktype ) {
+          fc_prefac_ik = dFc_dNdij * fc_prefac_ik_0;
+          f[i][0] += fc_prefac_ik * delr2[0];
+          f[i][1] += fc_prefac_ik * delr2[1];
+          f[i][2] += fc_prefac_ik * delr2[2];
+          f[k][0] -= fc_prefac_ik * delr2[0];
+          f[k][1] -= fc_prefac_ik * delr2[1];
+          f[k][2] -= fc_prefac_ik * delr2[2];
+        }
+        /* END F_IJ (2) */
+
+      }
+
+      // pairwise force due to zeta
+
+      force_zeta(¶ms[iparam_ij],r,zeta_ij,fpair,prefactor,eflag,evdwl);
+
+      f[i][0] += delr1[0]*fpair;
+      f[i][1] += delr1[1]*fpair;
+      f[i][2] += delr1[2]*fpair;
+      f[j][0] -= delr1[0]*fpair;
+      f[j][1] -= delr1[1]*fpair;
+      f[j][2] -= delr1[2]*fpair;
+
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                           evdwl,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]);
+
+      // attractive term via loop over k
+
+      for (kk = 0; kk < jnum; kk++) {
+        if (jj == kk) continue;
+        k = jlist[kk];
+        k &= NEIGHMASK;
+        ktype = map[type[k]];
+        iparam_ijk = elem2param[itype][jtype][ktype];
+
+        delr2[0] = x[k][0] - xtmp;
+        delr2[1] = x[k][1] - ytmp;
+        delr2[2] = x[k][2] - ztmp;
+        rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+        attractive(¶ms[iparam_ijk],prefactor,
+                   rsq1,rsq2,delr1,delr2,fi,fj,fk);
+
+
+        f[i][0] += fi[0];
+        f[i][1] += fi[1];
+        f[i][2] += fi[2];
+        f[j][0] += fj[0];
+        f[j][1] += fj[1];
+        f[j][2] += fj[2];
+        f[k][0] += fk[0];
+        f[k][1] += fk[1];
+        f[k][2] += fk[2];
+
+        if (vflag_atom) v_tally3(i,j,k,fj,fk,delr1,delr2);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cutghost,n+1,n+1,"pair:cutghost");
+
+  map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairExTeP::settings(int narg, char **arg)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairExTeP::coeff(int narg, char **arg)
+{
+  int i,j,n;
+
+  if (!allocated) allocate();
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+  // nelements = # of unique elements
+  // elements = list of element names
+
+  if (elements) {
+    for (i = 0; i < nelements; i++) delete [] elements[i];
+    delete [] elements;
+  }
+  elements = new char*[atom->ntypes];
+  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+  nelements = 0;
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < nelements; j++)
+      if (strcmp(arg[i],elements[j]) == 0) break;
+    map[i-2] = j;
+    if (j == nelements) {
+      n = strlen(arg[i]) + 1;
+      elements[j] = new char[n];
+      strcpy(elements[j],arg[i]);
+      nelements++;
+    }
+  }
+
+  // read potential file and initialize potential parameters
+
+  read_file(arg[2]);
+  spline_init();
+  setup();
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+
+  int count = 0;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        count++;
+      }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairExTeP::init_style()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair style ExTeP requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style ExTeP requires newton pair on");
+
+  // need a full neighbor list
+
+  int irequest = neighbor->request(this);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+
+  // including neighbors of ghosts
+  neighbor->requests[irequest]->ghost = 1;
+
+  // create pages if first time or if neighbor pgsize/oneatom has changed
+
+  int create = 0;
+  if (ipage == NULL) create = 1;
+  if (pgsize != neighbor->pgsize) create = 1;
+  if (oneatom != neighbor->oneatom) create = 1;
+
+  if (create) {
+    delete [] ipage;
+    pgsize = neighbor->pgsize;
+    oneatom = neighbor->oneatom;
+
+    int nmypage= comm->nthreads;
+    ipage = new MyPage[nmypage];
+    for (int i = 0; i < nmypage; i++)
+      ipage[i].init(oneatom,pgsize,PGDELTA);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairExTeP::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  cutghost[i][j] = cutmax ;
+  cutghost[j][i] = cutghost[i][j];
+
+  return cutmax;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::read_file(char *file)
+{
+  int params_per_line = 17;
+  char **words = new char*[params_per_line+1];
+
+  memory->sfree(params);
+  params = NULL;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  FILE *fp;
+  if (comm->me == 0) {
+    fp = force->open_potential(file);
+    if (fp == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open ExTeP potential file %s",file);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read each line out of file, skipping blank lines or leading '#'
+  // store line of params if all 3 element tags are in element list
+
+  int n,nwords,ielement,jelement,kelement;
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    // concatenate additional lines until have params_per_line words
+
+    while (nwords < params_per_line) {
+      n = strlen(line);
+      if (comm->me == 0) {
+        ptr = fgets(&line[n],MAXLINE-n,fp);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fp);
+        } else n = strlen(line) + 1;
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof) break;
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
+      nwords = atom->count_words(line);
+    }
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Insufficient spline parameters in potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    // ielement,jelement,kelement = 1st args
+    // if all 3 args are in element list, then parse this line
+    // else skip to next line
+
+    for (ielement = 0; ielement < nelements; ielement++)
+      if (strcmp(words[0],elements[ielement]) == 0) break;
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
+      if (strcmp(words[1],elements[jelement]) == 0) break;
+    if (jelement == nelements) continue;
+    for (kelement = 0; kelement < nelements; kelement++)
+      if (strcmp(words[2],elements[kelement]) == 0) break;
+    if (kelement == nelements) continue;
+
+    // load up parameter settings and error check their values
+
+    if (nparams == maxparam) {
+      maxparam += DELTA;
+      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                          "pair:params");
+    }
+
+    params[nparams].ielement = ielement;
+    params[nparams].jelement = jelement;
+    params[nparams].kelement = kelement;
+    params[nparams].powerm = atof(words[3]);
+    params[nparams].gamma = atof(words[4]);
+    params[nparams].lam3 = atof(words[5]);
+    params[nparams].c = atof(words[6]);
+    params[nparams].d = atof(words[7]);
+    params[nparams].h = atof(words[8]);
+    params[nparams].powern = atof(words[9]);
+    params[nparams].beta = atof(words[10]);
+    params[nparams].lam2 = atof(words[11]);
+    params[nparams].bigb = atof(words[12]);
+    params[nparams].bigr = atof(words[13]);
+    params[nparams].bigd = atof(words[14]);
+    params[nparams].lam1 = atof(words[15]);
+    params[nparams].biga = atof(words[16]);
+
+    // currently only allow m exponent of 1 or 3
+
+    params[nparams].powermint = int(params[nparams].powerm);
+
+    if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
+        params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
+        params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
+        params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 ||
+        params[nparams].bigd > params[nparams].bigr ||
+        params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 ||
+        params[nparams].powerm - params[nparams].powermint != 0.0 ||
+        (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
+        params[nparams].gamma < 0.0)
+      error->all(FLERR,"Illegal ExTeP parameter");
+
+    nparams++;
+    if (nparams >= pow(atom->ntypes,3)) break;
+  }
+
+  // deallocate words array
+  delete [] words;
+
+  /* F_IJ (3) */
+  // read the spline coefficients
+  params_per_line = 8;
+  // reallocate with new size
+  words = new char*[params_per_line+1];
+
+  // intialize F_corr_data to all zeros
+  for (int iel=0;ielntypes;iel++)
+    for (int jel=0;jelntypes;jel++)
+      for (int in=0;in<4;in++)
+        for (int jn=0;jn<4;jn++)
+          for (int ivar=0;ivar<3;ivar++)
+            F_corr_data[iel][jel][in][jn][ivar]=0;
+
+  // loop until EOF
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      //fputs(line,stdout);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Incorrect format in ExTeP potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    // ielement,jelement = 1st args
+    // if all 3 args are in element list, then parse this line
+    // else skip to next line
+    // these lines set ielement and jelement to the
+    // integers matching the strings from the input
+
+    for (ielement = 0; ielement < nelements; ielement++)
+      if (strcmp(words[0],elements[ielement]) == 0) break;
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
+      if (strcmp(words[1],elements[jelement]) == 0) break;
+    if (jelement == nelements) continue;
+
+    int Ni  = atoi(words[2]);
+    int Nj  = atoi(words[3]);
+    double spline_val = atof(words[4]);
+    double spline_derx = atof(words[5]);
+    double spline_dery = atof(words[6]);
+
+    // Set value for all pairs of ielement,jelement  (any kelement)
+    for (int iparam = 0; iparam < nparams; iparam++) {
+      if ( ielement == params[iparam].ielement
+           && jelement == params[iparam].jelement) {
+        F_corr_data[ielement][jelement][Ni][Nj][0] = spline_val;
+        F_corr_data[ielement][jelement][Ni][Nj][1] = spline_derx;
+        F_corr_data[ielement][jelement][Ni][Nj][2] = spline_dery;
+
+        F_corr_data[jelement][ielement][Nj][Ni][0] = spline_val;
+        F_corr_data[jelement][ielement][Nj][Ni][1] = spline_dery;
+        F_corr_data[jelement][ielement][Nj][Ni][2] = spline_derx;
+      }
+    }
+  }
+
+  delete [] words;
+  /* END F_IJ (3) */
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::setup()
+{
+  int i,j,k,m,n;
+
+  // set elem2param for all element triplet combinations
+  // must be a single exact match to lines read from file
+  // do not allow for ACB in place of ABC
+
+  memory->destroy(elem2param);
+  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+
+  for (i = 0; i < nelements; i++)
+    for (j = 0; j < nelements; j++)
+      for (k = 0; k < nelements; k++) {
+        n = -1;
+        for (m = 0; m < nparams; m++) {
+          if (i == params[m].ielement && j == params[m].jelement &&
+              k == params[m].kelement) {
+            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            n = m;
+          }
+        }
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        elem2param[i][j][k] = n;
+      }
+
+  // compute parameter values derived from inputs
+
+  for (m = 0; m < nparams; m++) {
+    params[m].cut = params[m].bigr + params[m].bigd;
+    params[m].cutsq = params[m].cut*params[m].cut;
+
+    params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);
+    params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);
+    params[m].c3 = 1.0/params[m].c2;
+    params[m].c4 = 1.0/params[m].c1;
+  }
+
+  // set cutmax to max of all params
+
+  cutmax = 0.0;
+  for (m = 0; m < nparams; m++)
+    if (params[m].cut > cutmax) cutmax = params[m].cut;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::repulsive(Param *param, double rsq, double &fforce,
+                            int eflag, double &eng)
+{
+  double r,tmp_fc,tmp_fc_d,tmp_exp;
+
+  r = sqrt(rsq);
+  tmp_fc = ters_fc(r,param);
+  tmp_fc_d = ters_fc_d(r,param);
+  tmp_exp = exp(-param->lam1 * r);
+  fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1) / r;
+  if (eflag) eng = tmp_fc * param->biga * tmp_exp;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::zeta(Param *param, double rij, double rik,
+                         double *delrij, double *delrik)
+{
+  double costheta,arg,ex_delr;
+
+  costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] +
+              delrij[2]*delrik[2]) / (rij*rik);
+
+  if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0);
+  else arg = param->lam3 * (rij-rik);
+
+  if (arg > 69.0776) ex_delr = 1.e30;
+  else if (arg < -69.0776) ex_delr = 0.0;
+  else ex_delr = exp(arg);
+
+  return ters_fc(rik,param) * ters_gijk(costheta,param) * ex_delr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::force_zeta(Param *param, double r, double zeta_ij,
+                             double &fforce, double &prefactor,
+                             int eflag, double &eng)
+{
+  double fa,fa_d,bij;
+
+  fa = ters_fa(r,param);
+  fa_d = ters_fa_d(r,param);
+  bij = ters_bij(zeta_ij,param);
+  fforce = 0.5*bij*fa_d / r;
+  prefactor = -0.5*fa * ( ters_bij_d(zeta_ij,param) );
+  if (eflag) eng = 0.5*bij*fa;
+}
+
+/* ----------------------------------------------------------------------
+   attractive term
+   use param_ij cutoff for rij test
+   use param_ijk cutoff for rik test
+------------------------------------------------------------------------- */
+
+void PairExTeP::attractive(Param *param, double prefactor,
+                             double rsqij, double rsqik,
+                             double *delrij, double *delrik,
+                             double *fi, double *fj, double *fk)
+{
+  double rij_hat[3],rik_hat[3];
+  double rij,rijinv,rik,rikinv;
+
+  rij = sqrt(rsqij);
+  rijinv = 1.0/rij;
+  vec3_scale(rijinv,delrij,rij_hat);
+
+  rik = sqrt(rsqik);
+  rikinv = 1.0/rik;
+  vec3_scale(rikinv,delrik,rik_hat);
+
+  ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,param);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fc(double r, Param *param)
+{
+  double ters_R = param->bigr;
+  double ters_D = param->bigd;
+
+  if (r < ters_R-ters_D) return 1.0;
+  if (r > ters_R+ters_D) return 0.0;
+  return 0.5*(1.0 - sin(MY_PI2*(r - ters_R)/ters_D));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fc_d(double r, Param *param)
+{
+  double ters_R = param->bigr;
+  double ters_D = param->bigd;
+
+  if (r < ters_R-ters_D) return 0.0;
+  if (r > ters_R+ters_D) return 0.0;
+  return -(MY_PI4/ters_D) * cos(MY_PI2*(r - ters_R)/ters_D);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fa(double r, Param *param)
+{
+  if (r > param->bigr + param->bigd) return 0.0;
+  return -param->bigb * exp(-param->lam2 * r) * ters_fc(r,param);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fa_d(double r, Param *param)
+{
+  if (r > param->bigr + param->bigd) return 0.0;
+  return param->bigb * exp(-param->lam2 * r) *
+    (param->lam2 * ters_fc(r,param) - ters_fc_d(r,param));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_bij(double zeta, Param *param)
+{
+  double tmp = param->beta * zeta;
+  if (tmp > param->c1) return 1.0/sqrt(tmp);
+  if (tmp > param->c2)
+    return (1.0 - pow(tmp,-param->powern) / (2.0*param->powern))/sqrt(tmp);
+  if (tmp < param->c4) return 1.0;
+  if (tmp < param->c3)
+    return 1.0 - pow(tmp,param->powern)/(2.0*param->powern);
+  return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_bij_d(double zeta, Param *param)
+{
+  double tmp = param->beta * zeta;
+  if (tmp > param->c1) return param->beta * -0.5*pow(tmp,-1.5);
+  if (tmp > param->c2)
+    return param->beta * (-0.5*pow(tmp,-1.5) *
+                          (1.0 - 0.5*(1.0 +  1.0/(2.0*param->powern)) *
+                           pow(tmp,-param->powern)));
+  if (tmp < param->c4) return 0.0;
+  if (tmp < param->c3)
+    return -0.5*param->beta * pow(tmp,param->powern-1.0);
+
+  double tmp_n = pow(tmp,param->powern);
+  return -0.5 * pow(1.0+tmp_n, -1.0-(1.0/(2.0*param->powern)))*tmp_n / zeta;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::ters_zetaterm_d(double prefactor,
+                                double *rij_hat, double rij,
+                                double *rik_hat, double rik,
+                                double *dri, double *drj, double *drk,
+                                Param *param)
+{
+  double gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
+  double dcosdri[3],dcosdrj[3],dcosdrk[3];
+
+  fc = ters_fc(rik,param);
+  dfc = ters_fc_d(rik,param);
+  if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0);
+  else tmp = param->lam3 * (rij-rik);
+
+  if (tmp > 69.0776) ex_delr = 1.e30;
+  else if (tmp < -69.0776) ex_delr = 0.0;
+  else ex_delr = exp(tmp);
+
+  if (param->powermint == 3)
+    ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr;
+  else ex_delr_d = param->lam3 * ex_delr;
+
+  cos_theta = vec3_dot(rij_hat,rik_hat);
+  gijk = ters_gijk(cos_theta,param);
+  gijk_d = ters_gijk_d(cos_theta,param);
+  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+
+  // compute the derivative wrt Ri
+  // dri = -dfc*gijk*ex_delr*rik_hat;
+  // dri += fc*gijk_d*ex_delr*dcosdri;
+  // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
+
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scale(prefactor,dri,dri);
+
+  // compute the derivative wrt Rj
+  // drj = fc*gijk_d*ex_delr*dcosdrj;
+  // drj += fc*gijk*ex_delr_d*rij_hat;
+
+  vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scale(prefactor,drj,drj);
+
+  // compute the derivative wrt Rk
+  // drk = dfc*gijk*ex_delr*rik_hat;
+  // drk += fc*gijk_d*ex_delr*dcosdrk;
+  // drk += -fc*gijk*ex_delr_d*rik_hat;
+
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scale(prefactor,drk,drk);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::costheta_d(double *rij_hat, double rij,
+                           double *rik_hat, double rik,
+                           double *dri, double *drj, double *drk)
+{
+  // first element is devative wrt Ri, second wrt Rj, third wrt Rk
+
+  double cos_theta = vec3_dot(rij_hat,rik_hat);
+
+  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
+  vec3_scale(1.0/rij,drj,drj);
+  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
+  vec3_scale(1.0/rik,drk,drk);
+  vec3_add(drj,drk,dri);
+  vec3_scale(-1.0,dri,dri);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+/* F_IJ (4) */
+// initialize spline for F_corr (based on PairLCBOP::F_conj)
+
+void PairExTeP::spline_init() {
+  for ( size_t iel=0; ielntypes; iel++) {
+    for ( size_t jel=0; jelntypes; jel++) {
+      for ( size_t N_ij=0; N_ij<4; N_ij++ ) {
+        for ( size_t N_ji=0; N_ji<4; N_ji++ ) {
+          TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji];
+
+          // corner points for each spline function
+          f.f_00 = F_corr_data[iel][jel][N_ij  ][N_ji  ][0];
+          f.f_01 = F_corr_data[iel][jel][N_ij  ][N_ji+1][0];
+          f.f_10 = F_corr_data[iel][jel][N_ij+1][N_ji  ][0];
+          f.f_11 = F_corr_data[iel][jel][N_ij+1][N_ji+1][0];
+
+          // compute f tilde according to [Los & Fasolino, PRB 68, 024107 2003]
+          f.f_x_00 =   F_corr_data[iel][jel][N_ij  ][N_ji  ][1] - f.f_10 + f.f_00;
+          f.f_x_01 =   F_corr_data[iel][jel][N_ij  ][N_ji+1][1] - f.f_11 + f.f_01;
+          f.f_x_10 = -(F_corr_data[iel][jel][N_ij+1][N_ji  ][1] - f.f_10 + f.f_00);
+          f.f_x_11 = -(F_corr_data[iel][jel][N_ij+1][N_ji+1][1] - f.f_11 + f.f_01);
+
+          f.f_y_00 =   F_corr_data[iel][jel][N_ij  ][N_ji  ][2] - f.f_01 + f.f_00;
+          f.f_y_01 = -(F_corr_data[iel][jel][N_ij  ][N_ji+1][2] - f.f_01 + f.f_00);
+          f.f_y_10 =   F_corr_data[iel][jel][N_ij+1][N_ji  ][2] - f.f_11 + f.f_10;
+          f.f_y_11 = -(F_corr_data[iel][jel][N_ij+1][N_ji+1][2] - f.f_11 + f.f_10);
+        }
+      }
+    }
+  }
+}
+
+double PairExTeP::envelop_function(double x, double y, double *func_der) {
+  double fx,fy,fxy,dfx,dfxydx;
+  double del, delsq;
+
+  fxy = 1.0;
+  dfxydx = 0.0;
+
+  if (x <= 3.0) {
+    fx = 1.0;
+    dfx = 0.0;
+    if (x < 1.0 && y < 1.0) {
+      double gx=(1.0-x);
+      double gy=(1.0-y);
+      double gxsq=gx*gx;
+      double gysq=gy*gy;
+      fxy = 1.0 - gxsq*gysq;
+      dfxydx = 2.0*gx*gysq;
+    }
+  } else if (x < 4.0) {
+    del = 4.0-x;
+    delsq = del*del;
+    fx = (3.0-2.0*del)*delsq;
+    dfx = - 6.0*del*(1.0-del);
+  } else {
+    fx = 0.0;
+    dfx = 0.0;
+  }
+  if (y <= 3.0) {
+    fy = 1.0;
+  } else if (y < 4.0) {
+    del = 4.0-y;
+    delsq = del*del;
+    fy = (3.0-2.0*del)*delsq;
+  } else {
+    fy = 0.0;
+  }
+
+  double func_val = fxy*fx*fy;
+  *func_der = dfxydx*fx*fy+fxy*dfx*fy;
+
+  return func_val;
+}
+
+double PairExTeP::F_corr(int iel, int jel, double Ndij, double Ndji, double *dFN_x, double *dFN_y ) {
+
+  // compute F_XY
+
+  size_t Ndij_int         = static_cast( floor( Ndij ) );
+  size_t Ndji_int         = static_cast( floor( Ndji ) );
+  double x                = Ndij - Ndij_int;
+  double y                = Ndji - Ndji_int;
+  TF_corr_param &f  = F_corr_param[iel][jel][Ndij_int][Ndji_int];
+  double F   = 0;
+  double dF_dx = 0, dF_dy = 0;
+  double l, r;
+  if (Ndij_int < 4 && Ndji_int < 4) {
+    l = (1-y)* (1-x);
+    r = ( f.f_00 + x*x* f.f_x_10 + y*y* f.f_y_01 );
+    F += l*r;
+    dF_dx += -(1-y)*r +l*2*x* f.f_x_10;
+    dF_dy += -(1-x)*r +l*2*y* f.f_y_01;
+    l = (1-y)*x;
+    r = ( f.f_10 + (1-x)*(1-x)*f.f_x_00 + y*  y* f.f_y_11 );
+    F += l*r;
+    dF_dx += (1-y)*r -l*2*(1-x)*f.f_x_00;
+    dF_dy += -x*r +l*2*y* f.f_y_11;
+    l = y*  (1-x);
+    r = ( f.f_01 + x*x* f.f_x_11 + (1-y)*(1-y)*f.f_y_00 );
+    F += l*r;
+    dF_dx += -y*r +l*2*x* f.f_x_11;
+    dF_dy += (1-x)*r -l*2*(1-y)*f.f_y_00;
+    l = y*  x;
+    r = ( f.f_11 + (1-x)*(1-x)*f.f_x_01 + (1-y)*(1-y)*f.f_y_10 );
+    F += l*r;
+    dF_dx += y*r -l*2*(1-x)*f.f_x_01;
+    dF_dy += x*r -l*2*(1-y)*f.f_y_10;
+  }
+  double result = F;
+  *dFN_x = dF_dx;
+  *dFN_y = dF_dy;
+
+  return result;
+}
+/* F_IJ (4) */
diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h
new file mode 100644
index 0000000000..bad433455e
--- /dev/null
+++ b/src/USER-MISC/pair_extep.h
@@ -0,0 +1,225 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(extep,PairExTeP)
+
+#else
+
+#ifndef LMP_PAIR_EXTEP_H
+#define LMP_PAIR_EXTEP_H
+
+#include "pair.h"
+#include "my_page.h"
+
+#define MAXTYPES 8
+#define NSPLINE 5
+
+namespace LAMMPS_NS {
+
+class PairExTeP : public Pair {
+ public:
+  PairExTeP(class LAMMPS *);
+  virtual ~PairExTeP();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+ protected:
+  struct Param {
+    double lam1,lam2,lam3;
+    double c,d,h;
+    double gamma,powerm;
+    double powern,beta;
+    double biga,bigb,bigd,bigr;
+    double cut,cutsq;
+    double c1,c2,c3,c4;
+    int ielement,jelement,kelement;
+    int powermint;
+    double Z_i,Z_j;              // added for ExTePZBL
+    double ZBLcut,ZBLexpscale;
+    double c5,ca1,ca4;           // added for ExTePMOD
+    double powern_del;
+  };
+
+  Param *params;                // parameter set for an I-J-K interaction
+  char **elements;              // names of unique elements
+  int ***elem2param;            // mapping from element triplets to parameters
+  int *map;                     // mapping from atom types to elements
+  double cutmax;                // max cutoff for all elements
+  int nelements;                // # of unique elements
+  int nparams;                  // # of stored parameter sets
+  int maxparam;                 // max # of parameter sets
+
+  int maxlocal;                    // size of numneigh, firstneigh arrays
+  int maxpage;                     // # of pages currently allocated
+  int pgsize;                      // size of neighbor page
+  int oneatom;                     // max # of neighbors for one atom
+  MyPage *ipage;              // neighbor list pages
+  int *SR_numneigh;                // # of pair neighbors for each atom
+  int **SR_firstneigh;             // ptr to 1st neighbor of each atom
+
+  double *Nt, *Nd;               // sum of cutoff fns ( f_C ) with SR neighs
+
+  void allocate();
+  void spline_init();
+  virtual void read_file(char *);
+  virtual void setup();
+  virtual void repulsive(Param *, double, double &, int, double &);
+  virtual double zeta(Param *, double, double, double *, double *);
+  virtual void force_zeta(Param *, double, double, double &,
+                          double &, int, double &);
+  void attractive(Param *, double, double, double, double *, double *,
+                  double *, double *, double *);
+
+  virtual double ters_fc(double, Param *);
+  virtual double ters_fc_d(double, Param *);
+  virtual double ters_fa(double, Param *);
+  virtual double ters_fa_d(double, Param *);
+  virtual double ters_bij(double, Param *);
+  virtual double ters_bij_d(double, Param *);
+
+  virtual void ters_zetaterm_d(double, double *, double, double *, double,
+                               double *, double *, double *, Param *);
+  void costheta_d(double *, double, double *, double,
+                  double *, double *, double *);
+
+  // inlined functions for efficiency
+
+  inline double ters_gijk(const double costheta,
+                          const Param * const param) const {
+    const double ters_c = param->c * param->c;
+    const double ters_d = param->d * param->d;
+    const double hcth = param->h - costheta;
+
+    return param->gamma*(1.0 + ters_c/ters_d - ters_c / (ters_d + hcth*hcth));
+  }
+
+  inline double ters_gijk_d(const double costheta,
+                            const Param * const param) const {
+    const double ters_c = param->c * param->c;
+    const double ters_d = param->d * param->d;
+    const double hcth = param->h - costheta;
+    const double numerator = -2.0 * ters_c * hcth;
+    const double denominator = 1.0/(ters_d + hcth*hcth);
+    return param->gamma*numerator*denominator*denominator;
+  }
+
+  inline double vec3_dot(const double x[3], const double y[3]) const {
+    return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
+  }
+
+  inline void vec3_add(const double x[3], const double y[3],
+                       double * const z) const {
+    z[0] = x[0]+y[0];  z[1] = x[1]+y[1];  z[2] = x[2]+y[2];
+  }
+
+  inline void vec3_scale(const double k, const double x[3],
+                         double y[3]) const {
+    y[0] = k*x[0];  y[1] = k*x[1];  y[2] = k*x[2];
+  }
+
+  inline void vec3_scaleadd(const double k, const double x[3],
+                            const double y[3], double * const z) const {
+    z[0] = k*x[0]+y[0];
+    z[1] = k*x[1]+y[1];
+    z[2] = k*x[2]+y[2];
+  }
+
+  // splines parameters
+  // F[Ni=0-1, 1-2, 2-3, 
+  //   Nj=..., 
+  struct TF_corr_param {
+    double
+        f_00,
+        f_01,
+        f_10,
+        f_11,
+        f_x_00,
+        f_x_01,
+        f_x_10,
+        f_x_11,
+        f_y_00,
+        f_y_01,
+        f_y_10,
+        f_y_11;
+  } F_corr_param[MAXTYPES][MAXTYPES][NSPLINE][NSPLINE]; 
+
+  double F_corr_data[MAXTYPES][MAXTYPES][NSPLINE][NSPLINE][3];
+
+  double F_corr( int, int, double, double, double*, double* );
+  void SR_neigh();
+
+  double envelop_function(double, double, double*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style ExTeP requires atom IDs
+
+This is a requirement to use the ExTeP potential.
+
+E: Pair style ExTeP requires newton pair on
+
+See the newton command.  This is a restriction to use the ExTeP
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open ExTeP potential file %s
+
+The specified potential file cannot be opened.  Check that the path
+and name are correct.
+
+E: Incorrect format in ExTeP potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Illegal ExTeP parameter
+
+One or more of the coefficients defined in the potential file is
+invalid.
+
+E: Potential file has duplicate entry
+
+The potential file for a SW or ExTeP potential has more than
+one entry for the same 3 ordered elements.
+
+E: Potential file is missing an entry
+
+The potential file for a SW or ExTeP potential does not have a
+needed entry.
+
+*/
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index c03aee6362..dc1f56a318 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -43,6 +43,7 @@ using namespace LAMMPS_NS;
 PairKolmogorovCrespiZ::PairKolmogorovCrespiZ(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
+  restartinfo = 0;
 
   // initialize element to parameter maps
   nelements = 0;
diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp
index 458c228d58..6bb71d05c8 100644
--- a/src/USER-MISC/pair_list.cpp
+++ b/src/USER-MISC/pair_list.cpp
@@ -54,6 +54,7 @@ typedef struct { double x,y,z; } dbl3_t;
 PairList::PairList(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
   respa_enable = 0;
   cut_global = 0.0;
   style = NULL;
diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp
index 536730322a..1c96b3d002 100644
--- a/src/USER-MISC/pair_tersoff_table.cpp
+++ b/src/USER-MISC/pair_tersoff_table.cpp
@@ -55,6 +55,7 @@ using namespace LAMMPS_NS;
 PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
   one_coeff = 1;
   manybody_flag = 1;
 
@@ -939,8 +940,10 @@ void PairTersoffTable::read_file(char *file)
     params[nparams].beta = atof(words[10]);
     params[nparams].lam2 = atof(words[11]);
     params[nparams].bigb = atof(words[12]);
+
     // current implementation is based on functional form
     // of tersoff_2 as reported in the reference paper
+
     double bigr = atof(words[13]);
     double bigd = atof(words[14]);
     params[nparams].cutoffR = bigr - bigd;
@@ -948,15 +951,17 @@ void PairTersoffTable::read_file(char *file)
     params[nparams].lam1 = atof(words[15]);
     params[nparams].biga = atof(words[16]);
 
-    // currently only allow m exponent of 1 or 3
-    params[nparams].powermint = int(params[nparams].powerm);
-
-    if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
-        params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
-        params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
-        params[nparams].cutoffR < 0.0 ||params[nparams].cutoffS < 0.0 ||
+    if (params[nparams].c < 0.0 ||
+        params[nparams].d < 0.0 ||
+        params[nparams].powern < 0.0 ||
+        params[nparams].beta < 0.0 ||
+        params[nparams].lam2 < 0.0 ||
+        params[nparams].bigb < 0.0 ||
+        params[nparams].cutoffR < 0.0 ||
+        params[nparams].cutoffS < 0.0 ||
         params[nparams].cutoffR > params[nparams].cutoffS ||
-        params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0
+        params[nparams].lam1 < 0.0 ||
+        params[nparams].biga < 0.0
     ) error->all(FLERR,"Illegal Tersoff parameter");
 
     // only tersoff_2 parametrization is implemented
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index 6ce7da8d6a..9e5a4c5c3b 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -214,7 +214,7 @@ void TemperGrem::command(int narg, char **arg)
   if (me_universe == 0 && universe->uscreen)
     fprintf(universe->uscreen,"Setting up tempering ...\n");
 
-  update->integrate->setup();
+  update->integrate->setup(1);
 
   if (me_universe == 0) {
     if (universe->uscreen) {
diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp
new file mode 100644
index 0000000000..60f9313fdd
--- /dev/null
+++ b/src/USER-MISC/temper_npt.cpp
@@ -0,0 +1,380 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing Authors: Amulya K. Pervaje and Cody K. Addington,
+                         (North Carolina State University)
+   Contact Email: amulyapervaje@gmail.com
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "temper_npt.h"
+#include "universe.h"
+#include "domain.h"
+#include "atom.h"
+#include "update.h"
+#include "integrate.h"
+#include "modify.h"
+#include "compute.h"
+#include "force.h"
+#include "output.h"
+#include "thermo.h"
+#include "fix.h"
+#include "random_park.h"
+#include "finish.h"
+#include "timer.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define TEMPER_DEBUG 0
+
+/* ---------------------------------------------------------------------- */
+
+TemperNPT::TemperNPT(LAMMPS *lmp) : Pointers(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+TemperNPT::~TemperNPT()
+{
+  MPI_Comm_free(&roots);
+  if (ranswap) delete ranswap;
+  delete ranboltz;
+  delete [] set_temp;
+  delete [] temp2world;
+  delete [] world2temp;
+  delete [] world2root;
+}
+
+/* ----------------------------------------------------------------------
+   perform tempering with inter-world swaps
+------------------------------------------------------------------------- */
+
+void TemperNPT::command(int narg, char **arg)
+{
+  if (universe->nworlds == 1)
+    error->all(FLERR,"Must have more than one processor partition to temper");
+  if (domain->box_exist == 0)
+    error->all(FLERR,"temper/npt command before simulation box is defined");
+  if (narg != 7 && narg != 8)
+    error->universe_all(FLERR,"Illegal temper/npt command");
+
+  int nsteps = force->inumeric(FLERR,arg[0]);
+  nevery = force->inumeric(FLERR,arg[1]);
+  double temp = force->numeric(FLERR,arg[2]);
+  double press_set = force->numeric(FLERR,arg[6]);
+
+  for (whichfix = 0; whichfix < modify->nfix; whichfix++)
+    if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
+  if (whichfix == modify->nfix)
+    error->universe_all(FLERR,"Tempering fix ID is not defined");
+
+  seed_swap = force->inumeric(FLERR,arg[4]);
+  seed_boltz = force->inumeric(FLERR,arg[5]);
+
+  my_set_temp = universe->iworld;
+  if (narg == 8) my_set_temp = force->inumeric(FLERR,arg[6]);
+
+  // swap frequency must evenly divide total # of timesteps
+
+  if (nevery <= 0)
+    error->universe_all(FLERR,"Invalid frequency in temper/npt command");
+  nswaps = nsteps/nevery;
+  if (nswaps*nevery != nsteps)
+    error->universe_all(FLERR,"Non integer # of swaps in temper/npt command");
+
+  // fix style must be appropriate for temperature and pressure control,
+  // i.e. it needs to provide a working Fix::reset_target() and must also
+  // change the volume. This currently only applies to fix npt and
+  // fix rigid/npt variants
+
+  if ((strncmp(modify->fix[whichfix]->style,"npt",3) != 0)
+      && (strncmp(modify->fix[whichfix]->style,"rigid/npt",9) != 0))
+    error->universe_all(FLERR,"Tempering temperature and pressure fix is not supported");
+
+  // setup for long tempering run
+
+  update->whichflag = 1;
+  update->nsteps = nsteps;
+  update->beginstep = update->firststep = update->ntimestep;
+  update->endstep = update->laststep = update->firststep + nsteps;
+  if (update->laststep < 0)
+    error->all(FLERR,"Too many timesteps");
+
+  lmp->init();
+
+  // local storage
+
+  me_universe = universe->me;
+  MPI_Comm_rank(world,&me);
+  nworlds = universe->nworlds;
+  iworld = universe->iworld;
+  boltz = force->boltz;
+  nktv2p = force->nktv2p;
+
+  // pe_compute = ptr to thermo_pe compute
+  // notify compute it will be called at first swap
+
+  int id = modify->find_compute("thermo_pe");
+  if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute");
+  Compute *pe_compute = modify->compute[id];
+  pe_compute->addstep(update->ntimestep + nevery);
+
+  // create MPI communicator for root proc from each world
+
+  int color;
+  if (me == 0) color = 0;
+  else color = 1;
+  MPI_Comm_split(universe->uworld,color,0,&roots);
+
+  // RNGs for swaps and Boltzmann test
+  // warm up Boltzmann RNG
+
+  if (seed_swap) ranswap = new RanPark(lmp,seed_swap);
+  else ranswap = NULL;
+  ranboltz = new RanPark(lmp,seed_boltz + me_universe);
+  for (int i = 0; i < 100; i++) ranboltz->uniform();
+
+  // world2root[i] = global proc that is root proc of world i
+
+  world2root = new int[nworlds];
+  if (me == 0)
+    MPI_Allgather(&me_universe,1,MPI_INT,world2root,1,MPI_INT,roots);
+  MPI_Bcast(world2root,nworlds,MPI_INT,0,world);
+
+  // create static list of set temperatures
+  // allgather tempering arg "temp" across root procs
+  // bcast from each root to other procs in world
+
+  set_temp = new double[nworlds];
+  if (me == 0) MPI_Allgather(&temp,1,MPI_DOUBLE,set_temp,1,MPI_DOUBLE,roots);
+  MPI_Bcast(set_temp,nworlds,MPI_DOUBLE,0,world);
+
+  // create world2temp only on root procs from my_set_temp
+  // create temp2world on root procs from world2temp,
+  //   then bcast to all procs within world
+
+  world2temp = new int[nworlds];
+  temp2world = new int[nworlds];
+  if (me == 0) {
+    MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots);
+    for (int i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i;
+  }
+  MPI_Bcast(temp2world,nworlds,MPI_INT,0,world);
+
+  // if restarting tempering, reset temp target of Fix to current my_set_temp
+
+  if (narg == 8) {
+    double new_temp = set_temp[my_set_temp];
+    modify->fix[whichfix]->reset_target(new_temp);
+  }
+
+  // setup tempering runs
+
+  int i,which,partner,swap,partner_set_temp,partner_world;
+  double pe,pe_partner, delr,boltz_factor,new_temp, press_units;
+
+  if (me_universe == 0 && universe->uscreen)
+    fprintf(universe->uscreen,"Setting up tempering ...\n");
+
+  update->integrate->setup(1);
+
+  if (me_universe == 0) {
+    if (universe->uscreen) {
+      fprintf(universe->uscreen,"Step");
+      for (int i = 0; i < nworlds; i++)
+        fprintf(universe->uscreen," T%d",i);
+      fprintf(universe->uscreen,"\n");
+    }
+    if (universe->ulogfile) {
+      fprintf(universe->ulogfile,"Step");
+      for (int i = 0; i < nworlds; i++)
+        fprintf(universe->ulogfile," T%d",i);
+      fprintf(universe->ulogfile,"\n");
+    }
+    print_status();
+  }
+
+  timer->init();
+  timer->barrier_start();
+
+  for (int iswap = 0; iswap < nswaps; iswap++) {
+
+    // run for nevery timesteps
+
+    update->integrate->run(nevery);
+
+    // compute PE
+    // notify compute it will be called at next swap
+
+    pe = pe_compute->compute_scalar();
+    pe_compute->addstep(update->ntimestep + nevery);
+    double boxlox=domain->boxlo[0];
+    double boxhix=domain->boxhi[0];
+    double boxloy=domain->boxlo[1];
+    double boxhiy=domain->boxhi[1];
+    double boxloz=domain->boxlo[2];
+    double boxhiz=domain->boxhi[2];
+    double vol = (boxhix - boxlox)*(boxhiy - boxloy)*(boxhiz - boxloz);
+    double vol_partner = vol;
+    // which = which of 2 kinds of swaps to do (0,1)
+
+    if (!ranswap) which = iswap % 2;
+    else if (ranswap->uniform() < 0.5) which = 0;
+    else which = 1;
+
+    // partner_set_temp = which set temp I am partnering with for this swap
+
+    if (which == 0) {
+      if (my_set_temp % 2 == 0) partner_set_temp = my_set_temp + 1;
+      else partner_set_temp = my_set_temp - 1;
+    } else {
+      if (my_set_temp % 2 == 1) partner_set_temp = my_set_temp + 1;
+      else partner_set_temp = my_set_temp - 1;
+    }
+
+    // partner = proc ID to swap with
+    // if partner = -1, then I am not a proc that swaps
+
+    partner = -1;
+    if (me == 0 && partner_set_temp >= 0 && partner_set_temp < nworlds) {
+      partner_world = temp2world[partner_set_temp];
+      partner = world2root[partner_world];
+    }
+
+    // swap with a partner, only root procs in each world participate
+    // hi proc sends PE to low proc
+    // lo proc make Boltzmann decision on whether to swap
+    // lo proc communicates decision back to hi proc
+
+    swap = 0;
+    if (partner != -1) {
+      if (me_universe > partner) {
+        MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld);
+	}
+      else {
+	MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
+	}
+      if (me_universe > partner) {
+	MPI_Send(&vol,1, MPI_DOUBLE,partner,0,universe->uworld);
+	}
+      else {
+	MPI_Recv(&vol_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
+	}
+    // Acceptance criteria changed for NPT ensemble
+      if (me_universe < partner) {
+        press_units = press_set/nktv2p;
+        delr = (pe_partner - pe)*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp])) + press_units*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp]))*(vol_partner - vol);
+        boltz_factor = -delr;
+        if (boltz_factor >= 0.0) swap = 1;
+        else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1;
+      }
+
+      if (me_universe < partner)
+        MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld);
+      else
+        MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE);
+#ifdef TEMPER_DEBUG
+      if (me_universe < partner)
+        fprintf(universe->uscreen,"SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g, vol = %g %g\n",
+               me_universe,partner,swap,my_set_temp,partner_set_temp,
+               pe,pe_partner,boltz_factor,exp(boltz_factor), vol, vol_partner);
+#endif
+
+    }
+
+    // bcast swap result to other procs in my world
+
+    MPI_Bcast(&swap,1,MPI_INT,0,world);
+
+    // rescale kinetic energy via velocities if move is accepted
+
+    if (swap) scale_velocities(partner_set_temp,my_set_temp);
+
+    // if my world swapped, all procs in world reset temp target of Fix
+
+    if (swap) {
+      new_temp = set_temp[partner_set_temp];
+      modify->fix[whichfix]->reset_target(new_temp);
+    }
+
+    // update my_set_temp and temp2world on every proc
+    // root procs update their value if swap took place
+    // allgather across root procs
+    // bcast within my world
+
+    if (swap) my_set_temp = partner_set_temp;
+    if (me == 0) {
+      MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots);
+      for (i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i;
+    }
+    MPI_Bcast(temp2world,nworlds,MPI_INT,0,world);
+
+    // print out current swap status
+
+    if (me_universe == 0) print_status();
+  }
+
+  timer->barrier_stop();
+
+  update->integrate->cleanup();
+
+  Finish finish(lmp);
+  finish.end(1);
+
+  update->whichflag = 0;
+  update->firststep = update->laststep = 0;
+  update->beginstep = update->endstep = 0;
+}
+
+/* ----------------------------------------------------------------------
+   scale kinetic energy via velocities a la Sugita
+------------------------------------------------------------------------- */
+
+void TemperNPT::scale_velocities(int t_partner, int t_me)
+{
+  double sfactor = sqrt(set_temp[t_partner]/set_temp[t_me]);
+
+  double **v = atom->v;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    v[i][0] = v[i][0]*sfactor;
+    v[i][1] = v[i][1]*sfactor;
+    v[i][2] = v[i][2]*sfactor;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 prints current tempering status
+------------------------------------------------------------------------- */
+
+void TemperNPT::print_status()
+{
+  if (universe->uscreen) {
+    fprintf(universe->uscreen,BIGINT_FORMAT,update->ntimestep);
+    for (int i = 0; i < nworlds; i++)
+      fprintf(universe->uscreen," %d",world2temp[i]);
+    fprintf(universe->uscreen,"\n");
+  }
+  if (universe->ulogfile) {
+    fprintf(universe->ulogfile,BIGINT_FORMAT,update->ntimestep);
+    for (int i = 0; i < nworlds; i++)
+      fprintf(universe->ulogfile," %d",world2temp[i]);
+    fprintf(universe->ulogfile,"\n");
+    fflush(universe->ulogfile);
+  }
+}
diff --git a/src/USER-MISC/temper_npt.h b/src/USER-MISC/temper_npt.h
new file mode 100644
index 0000000000..cbc4345995
--- /dev/null
+++ b/src/USER-MISC/temper_npt.h
@@ -0,0 +1,108 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+   
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(temper/npt,TemperNPT)
+
+#else
+
+#ifndef LMP_TEMPERNPT_H
+#define LMP_TEMPERNPT_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class TemperNPT : protected Pointers {
+ public:
+  TemperNPT(class LAMMPS *);
+  ~TemperNPT();
+  void command(int, char **);
+
+ private:
+  int me,me_universe;          // my proc ID in world and universe
+  int iworld,nworlds;          // world info
+  double boltz;                // copy from output->boltz
+  double nktv2p;
+  MPI_Comm roots;              // MPI comm with 1 root proc from each world
+  class RanPark *ranswap,*ranboltz;  // RNGs for swapping and Boltz factor
+  int nevery;                  // # of timesteps between swaps
+  int nswaps;                  // # of tempering swaps to perform
+  int seed_swap;               // 0 = toggle swaps, n = RNG for swap direction
+  int seed_boltz;              // seed for Boltz factor comparison
+  int whichfix;                // index of temperature fix to use
+  int fixstyle;                // what kind of temperature fix is used
+
+  int my_set_temp;             // which set temp I am simulating
+  double *set_temp;            // static list of replica set temperatures
+  int *temp2world;             // temp2world[i] = world simulating set temp i
+  int *world2temp;             // world2temp[i] = temp simulated by world i
+  int *world2root;             // world2root[i] = root proc of world i
+
+  void scale_velocities(int, int);
+  void print_status();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Must have more than one processor partition to temper
+
+Cannot use the temper command with only one processor partition.  Use
+the -partition command-line option.
+
+E: temper/npt command before simulation box is defined
+
+The temper/npt command cannot be used before a read_data, read_restart,
+or create_box command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Tempering fix ID is not defined
+
+The fix ID specified by the temper/npt command does not exist.
+
+E: Invalid frequency in temper/npt command
+
+Nevery must be > 0.
+
+E: Non integer # of swaps in temper/npt command
+
+Swap frequency in temper/npt command must evenly divide the total
+# of timesteps.
+
+E: Tempering temperature fix is not valid
+
+The fix specified by the temper command is not one that controls
+temperature and pressure (npt).
+
+E: Too many timesteps
+
+The cummulative timesteps must fit in a 64-bit integer.
+
+E: Tempering could not find thermo_pe compute
+
+This compute is created by the thermo command.  It must have been
+explicitly deleted by a uncompute command.
+
+*/
diff --git a/src/USER-MOFFF/README b/src/USER-MOFFF/README
new file mode 100644
index 0000000000..1cc74392dc
--- /dev/null
+++ b/src/USER-MOFFF/README
@@ -0,0 +1,32 @@
+This Package implements pair, angle and improper styles needed to employ 
+the MOF-FF force field by Schmid and coworkers with LAMMPS. 
+MOF-FF is a first principles derived force field with the primary aim
+to simulate MOFs and related porous framework materials, using spherical 
+Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B
+2013, 250, 1128-1141.
+For the usage of MOF-FF see the example in the example directory as 
+well as the "MOF+" website (https://www.mofplus.org/content/show/MOF-FF).
+The package provides the following features: 
+
+* a dispersion damped Buckhingham potential with spherical Gaussian type 
+charges (dsf and long-range treatment of charges)
+
+* a modified angle/class2 including 6th order polynomial
+
+* a modified angle/cosine style which adds a dispersion damped Buckhingham 
+1-3 interaction analog to the dihedral/charmm style
+
+* an improper style following the Wilson-Decius definition of the 
+out-of-plane angle
+
+See the file doc/drude_tutorial.html for getting started.
+See the doc pages for "pair_style buck6d/coul/gauss", "anlge_style class2", 
+"angle_style cosine/buck6d", and "improper_style inversion/harmonic"
+commands to get started. Also see the above mentioned website and 
+literature for further documentation about the force field.
+
+There are example scripts for using this force field in examples/USER/mofff.
+
+The creators of this package are Hendrik Heenen (hendrik.heenen at mytum.de)
+and Rochus Schmid (rochus.schmid at rub.de). Contact them directly if you 
+have questions.
diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp
new file mode 100644
index 0000000000..aba117ca90
--- /dev/null
+++ b/src/USER-MOFFF/angle_class2_p6.cpp
@@ -0,0 +1,487 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (Technical University of Munich)
+                        and Rochus Schmid (Ruhr-Universitaet Bochum)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "angle_class2_p6.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleClass2P6::AngleClass2P6(LAMMPS *lmp) : Angle(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleClass2P6::~AngleClass2P6()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(setflag_a);
+    memory->destroy(setflag_bb);
+    memory->destroy(setflag_ba);
+
+    memory->destroy(theta0);
+    memory->destroy(k2);
+    memory->destroy(k3);
+    memory->destroy(k4);
+    memory->destroy(k5);
+    memory->destroy(k6);
+
+    memory->destroy(bb_k);
+    memory->destroy(bb_r1);
+    memory->destroy(bb_r2);
+
+    memory->destroy(ba_k1);
+    memory->destroy(ba_k2);
+    memory->destroy(ba_r1);
+    memory->destroy(ba_r2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleClass2P6::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,n,type;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
+  double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+
+  eangle = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+    r2 = sqrt(rsq2);
+
+    // angle (cos and sin)
+
+    c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+    c /= r1*r2;
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c*c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0/s;
+
+    // force & energy for angle term
+
+    dtheta = acos(c) - theta0[type];
+    dtheta2 = dtheta*dtheta;
+    dtheta3 = dtheta2*dtheta;
+    dtheta4 = dtheta3*dtheta;
+    dtheta5 = dtheta4*dtheta;
+    dtheta6 = dtheta5*dtheta;
+
+    de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+      4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 
+      6.0*k6[type]*dtheta5;
+
+    a = -de_angle*s;
+    a11 = a*c / rsq1;
+    a12 = -a / (r1*r2);
+    a22 = a*c / rsq2;
+
+    f1[0] = a11*delx1 + a12*delx2;
+    f1[1] = a11*dely1 + a12*dely2;
+    f1[2] = a11*delz1 + a12*delz2;
+
+    f3[0] = a22*delx2 + a12*delx1;
+    f3[1] = a22*dely2 + a12*dely1;
+    f3[2] = a22*delz2 + a12*delz1;
+
+    if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
+                 + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+    // force & energy for bond-bond term
+
+    dr1 = r1 - bb_r1[type];
+    dr2 = r2 - bb_r2[type];
+    tk1 = bb_k[type] * dr1;
+    tk2 = bb_k[type] * dr2;
+
+    f1[0] -= delx1*tk2/r1;
+    f1[1] -= dely1*tk2/r1;
+    f1[2] -= delz1*tk2/r1;
+
+    f3[0] -= delx2*tk1/r2;
+    f3[1] -= dely2*tk1/r2;
+    f3[2] -= delz2*tk1/r2;
+
+    if (eflag) eangle += bb_k[type]*dr1*dr2;
+
+    // force & energy for bond-angle term
+
+    aa1 = s * dr1 * ba_k1[type];
+    aa2 = s * dr2 * ba_k2[type];
+
+    aa11 = aa1 * c / rsq1;
+    aa12 = -aa1 / (r1 * r2);
+    aa21 = aa2 * c / rsq1;
+    aa22 = -aa2 / (r1 * r2);
+
+    vx11 = (aa11 * delx1) + (aa12 * delx2);
+    vx12 = (aa21 * delx1) + (aa22 * delx2);
+    vy11 = (aa11 * dely1) + (aa12 * dely2);
+    vy12 = (aa21 * dely1) + (aa22 * dely2);
+    vz11 = (aa11 * delz1) + (aa12 * delz2);
+    vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+    aa11 = aa1 * c / rsq2;
+    aa21 = aa2 * c / rsq2;
+
+    vx21 = (aa11 * delx2) + (aa12 * delx1);
+    vx22 = (aa21 * delx2) + (aa22 * delx1);
+    vy21 = (aa11 * dely2) + (aa12 * dely1);
+    vy22 = (aa21 * dely2) + (aa22 * dely1);
+    vz21 = (aa11 * delz2) + (aa12 * delz1);
+    vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+    b1 = ba_k1[type] * dtheta / r1;
+    b2 = ba_k2[type] * dtheta / r2;
+
+    f1[0] -= vx11 + b1*delx1 + vx12;
+    f1[1] -= vy11 + b1*dely1 + vy12;
+    f1[2] -= vz11 + b1*delz1 + vz12;
+
+    f3[0] -= vx21 + b2*delx2 + vx22;
+    f3[1] -= vy21 + b2*dely2 + vy22;
+    f3[2] -= vz21 + b2*delz2 + vz22;
+
+    if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                         delx1,dely1,delz1,delx2,dely2,delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleClass2P6::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(theta0,n+1,"angle:theta0");
+  memory->create(k2,n+1,"angle:k2");
+  memory->create(k3,n+1,"angle:k3");
+  memory->create(k4,n+1,"angle:k4");
+  memory->create(k5,n+1,"angle:k5");
+  memory->create(k6,n+1,"angle:k6");
+
+  memory->create(bb_k,n+1,"angle:bb_k");
+  memory->create(bb_r1,n+1,"angle:bb_r1");
+  memory->create(bb_r2,n+1,"angle:bb_r2");
+
+  memory->create(ba_k1,n+1,"angle:ba_k1");
+  memory->create(ba_k2,n+1,"angle:ba_k2");
+  memory->create(ba_r1,n+1,"angle:ba_r1");
+  memory->create(ba_r2,n+1,"angle:ba_r2");
+
+  memory->create(setflag,n+1,"angle:setflag");
+  memory->create(setflag_a,n+1,"angle:setflag_a");
+  memory->create(setflag_bb,n+1,"angle:setflag_bb");
+  memory->create(setflag_ba,n+1,"angle:setflag_ba");
+  for (int i = 1; i <= n; i++)
+    setflag[i] = setflag_a[i] = setflag_bb[i] = setflag_ba[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+   arg1 = "bb" -> BondBond coeffs
+   arg1 = "ba" -> BondAngle coeffs
+   else -> Angle coeffs
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::coeff(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Incorrect args for angle coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
+
+  int count = 0;
+
+  if (strcmp(arg[1],"bb") == 0) {
+    if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    double bb_k_one = force->numeric(FLERR,arg[2]);
+    double bb_r1_one = force->numeric(FLERR,arg[3]);
+    double bb_r2_one = force->numeric(FLERR,arg[4]);
+
+    for (int i = ilo; i <= ihi; i++) {
+      bb_k[i] = bb_k_one;
+      bb_r1[i] = bb_r1_one;
+      bb_r2[i] = bb_r2_one;
+      setflag_bb[i] = 1;
+      count++;
+    }
+
+  } else if (strcmp(arg[1],"ba") == 0) {
+    if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    double ba_k1_one = force->numeric(FLERR,arg[2]);
+    double ba_k2_one = force->numeric(FLERR,arg[3]);
+    double ba_r1_one = force->numeric(FLERR,arg[4]);
+    double ba_r2_one = force->numeric(FLERR,arg[5]);
+
+    for (int i = ilo; i <= ihi; i++) {
+      ba_k1[i] = ba_k1_one;
+      ba_k2[i] = ba_k2_one;
+      ba_r1[i] = ba_r1_one;
+      ba_r2[i] = ba_r2_one;
+      setflag_ba[i] = 1;
+      count++;
+    }
+
+  } else {
+    if (narg != 7) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    double theta0_one = force->numeric(FLERR,arg[1]);
+    double k2_one = force->numeric(FLERR,arg[2]);
+    double k3_one = force->numeric(FLERR,arg[3]);
+    double k4_one = force->numeric(FLERR,arg[4]);
+    double k5_one = force->numeric(FLERR,arg[5]);
+    double k6_one = force->numeric(FLERR,arg[6]);
+
+    // convert theta0 from degrees to radians
+
+    for (int i = ilo; i <= ihi; i++) {
+      theta0[i] = theta0_one/180.0 * MY_PI;
+      k2[i] = k2_one;
+      k3[i] = k3_one;
+      k4[i] = k4_one;
+      k5[i] = k5_one;
+      k6[i] = k6_one;
+      setflag_a[i] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+  for (int i = ilo; i <= ihi; i++)
+    if (setflag_a[i] == 1 && setflag_bb[i] == 1 && setflag_ba[i] == 1)
+      setflag[i] = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleClass2P6::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::write_restart(FILE *fp)
+{
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k3[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k4[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k5[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k6[1],sizeof(double),atom->nangletypes,fp);
+
+  fwrite(&bb_k[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&bb_r1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&bb_r2[1],sizeof(double),atom->nangletypes,fp);
+
+  fwrite(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&theta0[1],sizeof(double),atom->nangletypes,fp);
+    fread(&k2[1],sizeof(double),atom->nangletypes,fp);
+    fread(&k3[1],sizeof(double),atom->nangletypes,fp);
+    fread(&k4[1],sizeof(double),atom->nangletypes,fp);
+    fread(&k5[1],sizeof(double),atom->nangletypes,fp);
+    fread(&k6[1],sizeof(double),atom->nangletypes,fp);
+
+    fread(&bb_k[1],sizeof(double),atom->nangletypes,fp);
+    fread(&bb_r1[1],sizeof(double),atom->nangletypes,fp);
+    fread(&bb_r2[1],sizeof(double),atom->nangletypes,fp);
+
+    fread(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
+    fread(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
+    fread(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
+    fread(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
+  }
+
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k4[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&bb_k[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&bb_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&bb_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&ba_k1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",
+            i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]);
+
+  fprintf(fp,"\nBondBond Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,bb_k[i],bb_r1[i],bb_r2[i]);
+
+  fprintf(fp,"\nBondAngle Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleClass2P6::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1,dely1,delz1);
+  double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2,dely2,delz2);
+  double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+  double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  double dtheta = acos(c) - theta0[type];
+  double dtheta2 = dtheta*dtheta;
+  double dtheta3 = dtheta2*dtheta;
+  double dtheta4 = dtheta3*dtheta;
+  double dtheta5 = dtheta4*dtheta;
+  double dtheta6 = dtheta5*dtheta;
+
+  double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
+           + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  double dr1 = r1 - bb_r1[type];
+  double dr2 = r2 - bb_r2[type];
+  energy += bb_k[type]*dr1*dr2;
+
+  energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+  return energy;
+}
diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h
new file mode 100644
index 0000000000..aa0bdea6d6
--- /dev/null
+++ b/src/USER-MOFFF/angle_class2_p6.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(class2/p6,AngleClass2P6)
+
+#else
+
+#ifndef LMP_ANGLE_CLASS2_P6_H
+#define LMP_ANGLE_CLASS2_P6_H
+
+#include 
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleClass2P6 : public Angle {
+ public:
+  AngleClass2P6(class LAMMPS *);
+  virtual ~AngleClass2P6();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_angle(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, int, int, int);
+
+ protected:
+  double *theta0,*k2,*k3,*k4,*k5,*k6;
+  double *bb_k,*bb_r1,*bb_r2;
+  double *ba_k1,*ba_k2,*ba_r1,*ba_r2;
+  int *setflag_a,*setflag_bb,*setflag_ba;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp
new file mode 100644
index 0000000000..3f8df52887
--- /dev/null
+++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp
@@ -0,0 +1,386 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (Technical University of Munich)
+                        and Rochus Schmid (Ruhr-Universitaet Bochum)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "angle_cosine_buck6d.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineBuck6d::AngleCosineBuck6d(LAMMPS *lmp) : Angle(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineBuck6d::~AngleCosineBuck6d()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(multiplicity);
+    memory->destroy(th0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::compute(int eflag, int vflag)
+{
+  int i,i1,i2,i3,n,type,itype,jtype;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22;
+  double tk;
+
+  // extra lj variables
+  double delx3,dely3,delz3,rsq3,r3;
+  double rexp,r32inv,r36inv,r314inv,forcebuck6d,fpair;
+  double term1,term2,term3,term4,term5,ebuck6d,evdwl;
+  double rcu,rqu,sme,smf;
+
+  eangle = evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+  
+  // insure pair->ev_tally() will use 1-3 virial contribution
+
+  if (vflag_global == 2)
+    force->pair->vflag_either = force->pair->vflag_global = 1;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  int newton_bond = force->newton_bond;
+  int *atomtype = atom->type;
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+    r2 = sqrt(rsq2);
+
+    // c = cosine of angle
+
+    c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+    c /= r1*r2;
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c*c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0/s;
+    
+    // force & energy
+
+    // explicit lj-contribution
+
+    itype = atomtype[i1];
+    jtype = atomtype[i3];
+
+    delx3 = x[i1][0] - x[i3][0];
+    dely3 = x[i1][1] - x[i3][1];
+    delz3 = x[i1][2] - x[i3][2];
+    rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
+
+    if (rsq3 < cut_ljsq[itype][jtype]) {
+      r3 = sqrt(rsq3);
+      r32inv = 1.0/rsq3;          
+      r36inv = r32inv*r32inv*r32inv;
+      r314inv = r36inv*r36inv*r32inv;
+      rexp = exp(-r3*buck6d2[itype][jtype]);
+      term1 = buck6d3[itype][jtype]*r36inv;
+      term2 = buck6d4[itype][jtype]*r314inv;
+      term3 = term2*term2;
+      term4 = 1.0/(1.0 + term2);
+      term5 = 1.0/(1.0 + 2.0*term2 + term3);
+      forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r3*rexp; 
+      forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+      ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+
+      // smoothing term
+      if (rsq3 > rsmooth_sq[itype][jtype]) {
+        rcu = r3*rsq3;
+        rqu = rsq3*rsq3;
+        sme = c5[itype][jtype]*rqu*r3 + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + 
+              c2[itype][jtype]*rsq3 + c1[itype][jtype]*r3 + c0[itype][jtype];
+        smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 
+              3.0*c3[itype][jtype]*rsq3 + 2.0*c2[itype][jtype]*r3 + c1[itype][jtype];
+        forcebuck6d = forcebuck6d*sme + ebuck6d*smf;
+        ebuck6d *= sme;
+      }
+    } else forcebuck6d = 0.0; 
+
+    // add forces of additional LJ interaction
+
+    fpair = forcebuck6d * r32inv;
+    if (newton_pair || i1 < nlocal) {
+      f[i1][0] += delx3*fpair;
+      f[i1][1] += dely3*fpair;
+      f[i1][2] += delz3*fpair;
+    }
+    if (newton_pair || i3 < nlocal) {
+      f[i3][0] -= delx3*fpair;
+      f[i3][1] -= dely3*fpair;
+      f[i3][2] -= delz3*fpair;
+    }
+
+    evdwl = 0.0;
+    if (eflag) {
+      if (rsq3 < cut_ljsq[itype][jtype]) {
+        evdwl = ebuck6d - offset[itype][jtype];
+      }
+    }
+
+    //update pair energy and velocities
+
+    if (evflag) force->pair->ev_tally(i1,i3,nlocal,newton_pair,
+                                      evdwl,0.0,fpair,delx3,dely3,delz3); 
+    
+    tk = multiplicity[type]*acos(c)-th0[type];
+
+    if (eflag) eangle = k[type]*(1.0+cos(tk));
+
+    a = k[type]*multiplicity[type]*sin(tk)*s;
+
+    a11 = a*c / rsq1;
+    a12 = -a / (r1*r2);
+    a22 = a*c / rsq2;
+
+    f1[0] = a11*delx1 + a12*delx2;
+    f1[1] = a11*dely1 + a12*dely2;
+    f1[2] = a11*delz1 + a12*delz2;
+    f3[0] = a22*delx2 + a12*delx1;
+    f3[1] = a22*dely2 + a12*dely1;
+    f3[2] = a22*delz2 + a12*delz1;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                         delx1,dely1,delz1,delx2,dely2,delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(k,n+1,"angle:k");
+  memory->create(multiplicity,n+1,"angle:multiplicity");
+  memory->create(th0,n+1,"angle:th0");
+  memory->create(setflag,n+1,"angle:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::coeff(int narg, char **arg)
+{
+  if (narg != 4) error->all(FLERR,"Incorrect args for angle coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
+
+  double c_one = force->numeric(FLERR,arg[1]);
+  int n_one = force->inumeric(FLERR,arg[2]);
+  int th0_one = force->numeric(FLERR,arg[3]);
+  if (n_one <= 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = c_one;
+    multiplicity[i] = n_one;
+    // transform offset angle to radians
+    th0[i] = th0_one/180.0 * MY_PI;
+
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   check special_bond settings are valid and initialize vdwl parameters
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::init_style()
+{
+  // set local ptrs to buck6d 13 arrays setup by Pair
+  int itmp;
+  if (force->pair == NULL)
+    error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style");
+  cut_ljsq = (double **) force->pair->extract("cut_ljsq",itmp);
+  buck6d1 = (double **) force->pair->extract("buck6d1",itmp);
+  buck6d2 = (double **) force->pair->extract("buck6d2",itmp);
+  buck6d3 = (double **) force->pair->extract("buck6d3",itmp);
+  buck6d4 = (double **) force->pair->extract("buck6d4",itmp);
+  rsmooth_sq = (double **) force->pair->extract("rsmooth_sq",itmp);
+  c0 = (double **) force->pair->extract("c0",itmp);
+  c1 = (double **) force->pair->extract("c1",itmp);
+  c2 = (double **) force->pair->extract("c2",itmp);
+  c3 = (double **) force->pair->extract("c3",itmp);
+  c4 = (double **) force->pair->extract("c4",itmp);
+  c5 = (double **) force->pair->extract("c5",itmp);
+  offset = (double **) force->pair->extract("offset",itmp);
+  if (!buck6d1 || !buck6d2 || !buck6d3 || !buck6d4 || !c0 || !c1 || !c2)
+    error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style");
+
+  // special bonds must be x 0 x or double counting
+  if (force->special_lj[2] != 0.0)
+    error->all(FLERR,"Angle style requires special_bonds lj = x,0,x;"
+                     " otherwise buck6d 1-3 interaction are counted twice");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCosineBuck6d::equilibrium_angle(int i)
+{
+  return MY_PI;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::write_restart(FILE *fp)
+{
+  fwrite(&k[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&multiplicity[1],sizeof(int),atom->nangletypes,fp);
+  fwrite(&th0[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&k[1],sizeof(double),atom->nangletypes,fp);
+    fread(&multiplicity[1],sizeof(int),atom->nangletypes,fp);
+    fread(&th0[1],sizeof(double),atom->nangletypes,fp);
+  }
+
+  MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&multiplicity[1],atom->nangletypes,MPI_INT,0,world);
+  MPI_Bcast(&th0[1],atom->nangletypes,MPI_INT,0,world);
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++) {
+    fprintf(fp,"%d %g %d %d\n",i,k[i],multiplicity[i],th0[i]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCosineBuck6d::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1,dely1,delz1);
+  double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2,dely2,delz2);
+  double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+  double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double tk = multiplicity[type]*acos(c)-th0[type];
+
+  return k[type]*(1.0+cos(tk));
+}
diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h
new file mode 100644
index 0000000000..e021992b94
--- /dev/null
+++ b/src/USER-MOFFF/angle_cosine_buck6d.h
@@ -0,0 +1,62 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(cosine/buck6d, AngleCosineBuck6d)
+
+#else
+
+#ifndef LMP_ANGLE_COSINE_BUCK6D_H
+#define LMP_ANGLE_COSINE_BUCK6D_H
+
+#include 
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleCosineBuck6d : public Angle {
+ public:
+  AngleCosineBuck6d(class LAMMPS *);
+  virtual ~AngleCosineBuck6d();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  void init_style();
+  double equilibrium_angle(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, int, int, int);
+
+ protected:
+  double *k,*th0;
+  double *eps,*d0;
+  double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**cut_ljsq;
+  double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq,**offset;
+  int *multiplicity;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp
new file mode 100644
index 0000000000..9e8a419eac
--- /dev/null
+++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp
@@ -0,0 +1,337 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (Technical University of Munich)
+                        and Rochus Schmid (Ruhr-Universitaet Bochum)
+   [ based on improper_fourier.cpp Loukas D. Peristeras (Scienomics SARL) ]
+   [ based on improper_umbrella.cpp Tod A Pascal (Caltech) ]
+   [ abbreviated from and verified via DLPOLY2.0 ]
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "string.h"
+#include "improper_inversion_harmonic.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+
+/* ---------------------------------------------------------------------- */
+
+ImproperInversionHarmonic::ImproperInversionHarmonic(LAMMPS *lmp) : Improper(lmp)
+{
+  writedata = 1;    
+}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperInversionHarmonic::~ImproperInversionHarmonic()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(kw);
+    memory->destroy(w0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,i4,n,type;
+  double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
+  double rrvb1,rrvb2,rrvb3,rr2vb1,rr2vb2,rr2vb3;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+
+  for (n = 0; n < nimproperlist; n++) {
+    i1 = improperlist[n][0];
+    i2 = improperlist[n][1];
+    i3 = improperlist[n][2];
+    i4 = improperlist[n][3];
+    type = improperlist[n][4];
+    
+    // 1st bond - IJ
+
+    vb1x = x[i2][0] - x[i1][0];
+    vb1y = x[i2][1] - x[i1][1];
+    vb1z = x[i2][2] - x[i1][2];
+    rrvb1 = 1.0/sqrt(vb1x*vb1x+vb1y*vb1y+vb1z*vb1z);
+    rr2vb1 = rrvb1*rrvb1;
+
+    // 2nd bond - IK
+
+    vb2x = x[i3][0] - x[i1][0];
+    vb2y = x[i3][1] - x[i1][1];
+    vb2z = x[i3][2] - x[i1][2];
+    rrvb2 = 1.0/sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z);
+    rr2vb2 = rrvb2*rrvb2;
+
+    // 3rd bond - IL
+
+    vb3x = x[i4][0] - x[i1][0];
+    vb3y = x[i4][1] - x[i1][1];
+    vb3z = x[i4][2] - x[i1][2];
+    rrvb3 = 1.0/sqrt(vb3x*vb3x+vb3y*vb3y+vb3z*vb3z);
+    rr2vb3 = rrvb3*rrvb3;
+    
+    // compute all three inversion angles
+    invang(i1,i2,i3,i4, type,evflag,eflag,
+           vb3x, vb3y, vb3z, rrvb3, rr2vb3, 
+           vb2x, vb2y, vb2z, rrvb2, rr2vb2,
+           vb1x, vb1y, vb1z, rrvb1, rr2vb1);
+    invang(i1,i3,i4,i2, type,evflag,eflag,
+           vb1x, vb1y, vb1z, rrvb1, rr2vb1,
+           vb3x, vb3y, vb3z, rrvb3, rr2vb3,
+           vb2x, vb2y, vb2z, rrvb2, rr2vb2); 
+    invang(i1,i4,i2,i3, type,evflag,eflag,
+           vb2x, vb2y, vb2z, rrvb2, rr2vb2,
+           vb1x, vb1y, vb1z, rrvb1, rr2vb1,
+           vb3x, vb3y, vb3z, rrvb3, rr2vb3);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute inversion angles + energy and forces
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::invang(const int &i1,const int &i2,
+          const int &i3,const int &i4,
+          const int &type,const int &evflag,const int &eflag,
+          const double &vb1x, const double &vb1y, const double &vb1z, 
+          const double &rrvb1, const double &rr2vb1,
+          const double &vb2x, const double &vb2y, const double &vb2z, 
+          const double &rrvb2, const double &rr2vb2,
+          const double &vb3x, const double &vb3y, const double &vb3z, 
+          const double &rrvb3, const double &rr2vb3)
+{
+  double eimproper,f1[3],f2[3],f3[3],f4[3];
+  double omega,cosomega,domega,gomega,rjk,rjl;
+  double upx,upy,upz,upn,rup,umx,umy,umz,umn,rum,wwr;
+  double rucb,rudb,rvcb,rvdb,rupupn,rumumn;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  eimproper = 0.0;
+  
+  // scalar products of IJ*IK and IJ*IL 
+  rjk=vb3x*vb2x+vb3y*vb2y+vb3z*vb2z;
+  rjl=vb1x*vb3x+vb1y*vb3y+vb1z*vb3z;
+
+  // unit-vector: IK+IL
+  upx=vb2x*rrvb2+vb1x*rrvb1;
+  upy=vb2y*rrvb2+vb1y*rrvb1;
+  upz=vb2z*rrvb2+vb1z*rrvb1;
+  upn=1.0/sqrt(upx*upx+upy*upy+upz*upz);
+  upx=upx*upn;
+  upy=upy*upn;
+  upz=upz*upn;
+  rup=vb3x*upx+vb3y*upy+vb3z*upz;
+  
+  // unit-vector: IK-IL
+  umx=vb2x*rrvb2-vb1x*rrvb1;
+  umy=vb2y*rrvb2-vb1y*rrvb1;
+  umz=vb2z*rrvb2-vb1z*rrvb1;
+  umn=1.0/sqrt(umx*umx+umy*umy+umz*umz);
+  umx=umx*umn;
+  umy=umy*umn;
+  umz=umz*umn;
+  rum=vb3x*umx+vb3y*umy+vb3z*umz;
+
+  // angle theta
+  wwr=sqrt(rup*rup+rum*rum);
+
+  cosomega=wwr*rrvb3;
+
+  if (cosomega > 1.0) cosomega = 1.0;
+
+  omega=acos(cosomega);
+
+  domega = acos(cosomega)-w0[type];
+  if (eflag) eimproper = kw[type]*(domega*domega);
+
+  // kw[type] is divided by 3 -> threefold contribution
+  gomega=0.0;
+  if (omega*omega > 1.0e-24)  gomega=2.0*kw[type]*(domega)/(sin(omega));
+
+  // projection IK and IL on unit vectors and contribution on IK and IL
+  rucb = rjk-rup*(vb2x*upx+vb2y*upy+vb2z*upz);
+  rudb = rjl-rup*(vb1x*upx+vb1y*upy+vb1z*upz);
+  rvcb = rjk-rum*(vb2x*umx+vb2y*umy+vb2z*umz);
+  rvdb = rjl-rum*(vb1x*umx+vb1y*umy+vb1z*umz);
+
+  rupupn = rup*upn;
+  rumumn = rum*umn;
+
+  // force contributions of angle 
+  f2[0]=gomega*(-cosomega*vb3x*rr2vb3+rrvb3*(rup*upx+rum*umx)/wwr); 
+  f2[1]=gomega*(-cosomega*vb3y*rr2vb3+rrvb3*(rup*upy+rum*umy)/wwr);
+  f2[2]=gomega*(-cosomega*vb3z*rr2vb3+rrvb3*(rup*upz+rum*umz)/wwr);
+
+  f3[0]=gomega*rrvb3*(rupupn*rrvb2*(vb3x-rup*upx-rucb*vb2x*rr2vb2) + 
+        rumumn*rrvb2*(vb3x-rum*umx-rvcb*vb2x*rr2vb2))/wwr;
+  f3[1]=gomega*rrvb3*(rupupn*rrvb2*(vb3y-rup*upy-rucb*vb2y*rr2vb2) + 
+        rumumn*rrvb2*(vb3y-rum*umy-rvcb*vb2y*rr2vb2))/wwr;
+  f3[2]=gomega*rrvb3*(rupupn*rrvb2*(vb3z-rup*upz-rucb*vb2z*rr2vb2) + 
+        rumumn*rrvb2*(vb3z-rum*umz-rvcb*vb2z*rr2vb2))/wwr;
+
+  f4[0]=gomega*rrvb3*(rupupn*rrvb1*(vb3x-rup*upx-rudb*vb1x*rr2vb1) - 
+        rumumn*rrvb1*(vb3x-rum*umx-rvdb*vb1x*rr2vb1))/wwr;
+  f4[1]=gomega*rrvb3*(rupupn*rrvb1*(vb3y-rup*upy-rudb*vb1y*rr2vb1) - 
+        rumumn*rrvb1*(vb3y-rum*umy-rvdb*vb1y*rr2vb1))/wwr;
+  f4[2]=gomega*rrvb3*(rupupn*rrvb1*(vb3z-rup*upz-rudb*vb1z*rr2vb1) - 
+        rumumn*rrvb1*(vb3z-rum*umz-rvdb*vb1z*rr2vb1))/wwr;
+
+  f1[0] = -(f2[0] + f3[0] + f4[0]);
+  f1[1] = -(f2[1] + f3[1] + f4[1]);
+  f1[2] = -(f2[2] + f3[2] + f4[2]);
+  
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] += f2[0];
+    f[i2][1] += f2[1];
+    f[i2][2] += f2[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (newton_bond || i4 < nlocal) {
+    f[i4][0] += f4[0];
+    f[i4][1] += f4[1];
+    f[i4][2] += f4[2];
+  }
+  
+  double rb1x, rb1y, rb1z, rb2x, rb2y, rb2z, rb3x, rb3y, rb3z;
+  if (evflag)
+    
+    rb3x = vb1x - vb2x;
+    rb3y = vb1y - vb2y;
+    rb3z = vb1z - vb2z;
+
+    ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4,
+             vb3x,vb3y,vb3z,
+             vb2x,vb2y,vb2z,
+             rb3x,rb3y,rb3z);
+ }
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::allocate()
+{
+  allocated = 1;
+  int n = atom->nimpropertypes;
+
+  memory->create(kw,n+1,"improper:kw");
+  memory->create(w0,n+1,"improper:w0");
+
+  memory->create(setflag,n+1,"improper:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::coeff(int narg, char **arg)
+{
+
+  if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
+
+  double k_one = force->numeric(FLERR,arg[1]);
+  double w_one = force->numeric(FLERR,arg[2]);
+
+  // convert w0 from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    kw[i] = k_one/3.0; // parameter division due to 3 vector averaging
+    w0[i] = w_one/180.0 * MY_PI;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file 
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::write_restart(FILE *fp)
+{
+  fwrite(&kw[1],sizeof(double),atom->nimpropertypes,fp);
+  fwrite(&w0[1],sizeof(double),atom->nimpropertypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them 
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&kw[1],sizeof(double),atom->nimpropertypes,fp);
+    fread(&w0[1],sizeof(double),atom->nimpropertypes,fp);
+  }
+  MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nimpropertypes; i++)
+    fprintf(fp,"%d %g %g\n",i,kw[i],w0[i]/MY_PI*180.0);
+}
diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h
new file mode 100644
index 0000000000..fd36389d20
--- /dev/null
+++ b/src/USER-MOFFF/improper_inversion_harmonic.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef IMPROPER_CLASS
+
+ImproperStyle(inversion/harmonic,ImproperInversionHarmonic)
+
+#else
+
+#ifndef LMP_IMPROPER_INVERSION_HARMONIC_H
+#define LMP_IMPROPER_INVERSION_HARMONIC_H
+
+#include 
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperInversionHarmonic : public Improper {
+ public:
+  ImproperInversionHarmonic(class LAMMPS *);
+  virtual ~ImproperInversionHarmonic();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+
+ protected:
+  double *kw, *w0;
+  void invang(const int &i1,const int &i2,const int &i3,const int &i4,
+              const int &type,const int &evflag,const int &eflag,
+              const double &vb1x, const double &vb1y, const double &vb1z, 
+              const double &rrvb1, const double &rr2vb1,
+              const double &vb2x, const double &vb2y, const double &vb2z, 
+              const double &rrvb2, const double &rr2vb2,
+              const double &vb3x, const double &vb3y, const double &vb3z, 
+              const double &rrvb3, const double &rr2vb3);
+  void allocate();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
new file mode 100644
index 0000000000..415348cbec
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
@@ -0,0 +1,590 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (Technical University of Munich)
+                        and Rochus Schmid (Ruhr-Universitaet Bochum)
+   References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013)
+               Fennell and Gezelter, JCP 124, 234104 (2006)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_buck6d_coul_gauss_dsf.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "math_const.h"
+#include "error.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussDSF::PairBuck6dCoulGaussDSF(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 1;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussDSF::~PairBuck6dCoulGaussDSF()
+{
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(alpha_ij);
+      memory->destroy(f_shift_ij);
+      memory->destroy(e_shift_ij);
+      memory->destroy(buck6d1);
+      memory->destroy(buck6d2);
+      memory->destroy(buck6d3);
+      memory->destroy(buck6d4);
+      memory->destroy(c0);
+      memory->destroy(c1);
+      memory->destroy(c2);
+      memory->destroy(c3);
+      memory->destroy(c4);
+      memory->destroy(c5);
+      memory->destroy(rsmooth_sq);
+      memory->destroy(offset);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj;
+  double term1,term2,term3,term4,term5;
+  double rcu,rqu,sme,smf,ebuck6d;
+  double prefactor,erfcc,erfcd,t,arg;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  double *special_coul = force->special_coul;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        r = sqrt(rsq);
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          r14inv = r6inv*r6inv*r2inv;
+          rexp = exp(-r*buck6d2[itype][jtype]);
+          term1 = buck6d3[itype][jtype]*r6inv;
+          term2 = buck6d4[itype][jtype]*r14inv;
+          term3 = term2*term2;
+          term4 = 1.0/(1.0 + term2);
+          term5 = 1.0/(1.0 + 2.0*term2 + term3);
+          forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; 
+          forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+          ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+
+          // smoothing term
+          if (rsq > rsmooth_sq[itype][jtype]) {
+            rcu = r*rsq;
+            rqu = rsq*rsq;
+            sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + 
+                  c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+            smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 
+                  3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+            // forcebuck6d is -dE/dr*r 
+            forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
+            ebuck6d *= sme;
+          }
+        } else forcebuck6d = 0.0;
+
+        if (rsq < cut_coulsq) {
+          prefactor = qqrd2e*qtmp*q[j]/r;
+
+        //below: parametrization for erfcc = erf(alpha_ij[itype][jtype]*r);
+          arg = alpha_ij[itype][jtype]*r;
+          erfcd = MathSpecial::expmsq(arg);
+          erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd);
+          
+          forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + 
+                                                r*f_shift_ij[itype][jtype]) * r;
+        
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = ebuck6d - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+
+          if (rsq < cut_coulsq) {
+            ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - 
+                                 rsq*f_shift_ij[itype][jtype]);
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij");
+  memory->create(f_shift_ij,n+1,n+1,"pair:f_shift_ij");
+  memory->create(e_shift_ij,n+1,n+1,"pair:e_shift_ij");
+  memory->create(buck6d1,n+1,n+1,"pair:buck6d1");
+  memory->create(buck6d2,n+1,n+1,"pair:buck6d2");
+  memory->create(buck6d3,n+1,n+1,"pair:buck6d3");
+  memory->create(buck6d4,n+1,n+1,"pair:buck6d4");
+  memory->create(c0,n+1,n+1,"pair:c0");
+  memory->create(c1,n+1,n+1,"pair:c1");
+  memory->create(c2,n+1,n+1,"pair:c2");
+  memory->create(c3,n+1,n+1,"pair:c3");
+  memory->create(c4,n+1,n+1,"pair:c4");
+  memory->create(c5,n+1,n+1,"pair:c5");
+  memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::settings(int narg, char **arg)
+{
+  if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+  vdwl_smooth = force->numeric(FLERR,arg[0]);
+
+  cut_lj_global = force->numeric(FLERR,arg[1]);
+  if (narg == 2) cut_coul = cut_lj_global;
+  else cut_coul = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j])
+          cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::coeff(int narg, char **arg)
+{
+  if (narg < 7 || narg > 8)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double buck6d1_one = force->numeric(FLERR,arg[2]);
+  double buck6d2_one = force->numeric(FLERR,arg[3]);
+  double buck6d3_one = force->numeric(FLERR,arg[4]);
+  double buck6d4_one = force->numeric(FLERR,arg[5]);
+  double alpha_one = force->numeric(FLERR,arg[6]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      buck6d1[i][j] = buck6d1_one;
+      buck6d2[i][j] = buck6d2_one;
+      buck6d3[i][j] = buck6d3_one;
+      buck6d4[i][j] = buck6d4_one;
+      alpha_ij[i][j] = alpha_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q");
+
+  neighbor->request(this,instance_me);
+
+  cut_coulsq = cut_coul * cut_coul;  
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussDSF::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  double cut = MAX(cut_lj[i][j],cut_coul);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  
+  //calculation of smoothing coefficients c0-c5
+  c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0;
+  rsmooth_sq[i][j] = cut_ljsq[i][j];
+  if (vdwl_smooth < 1.0) {
+    double rsm = vdwl_smooth * cut_lj[i][j];
+    double rsm_sq = rsm * rsm;
+    double denom = pow((cut_lj[i][j]-rsm),5.0);
+    c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]-
+               5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom;
+    c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom;
+    c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom;
+    c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom;
+    c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom;
+    c5[i][j] = -6.0/denom;
+    rsmooth_sq[i][j] = rsm_sq;
+  }
+  
+  // if offset_flag, shift is only invoked if there is not already smoothing
+  if (offset_flag && vdwl_smooth >= 1.0) {
+    double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0);
+    double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0)));
+    double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]);
+    offset[i][j] = buck6d1[i][j]*rexp - term1*term4;
+  } else offset[i][j] = 0.0;
+  
+  double erfcd_c = exp(-alpha_ij[i][j]*alpha_ij[i][j]*cut_coul*cut_coul);
+  double erfcc_c = erf(alpha_ij[i][j]*cut_coul);
+  f_shift_ij[i][j] = -erfcc_c/cut_coulsq + 2.0/MY_PIS*alpha_ij[i][j]*erfcd_c/cut_coul;
+  e_shift_ij[i][j] = erfcc_c/cut_coul - f_shift_ij[i][j]*cut_coul;
+  
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  alpha_ij[j][i] = alpha_ij[i][j];
+  f_shift_ij[j][i] = f_shift_ij[i][j];
+  e_shift_ij[j][i] = e_shift_ij[i][j];
+  buck6d1[j][i] = buck6d1[i][j];
+  buck6d2[j][i] = buck6d2[i][j];
+  buck6d3[j][i] = buck6d3[i][j];
+  buck6d4[j][i] = buck6d4[i][j];
+  c0[j][i] = c0[i][j];
+  c1[j][i] = c1[i][j];
+  c2[j][i] = c2[i][j];
+  c3[j][i] = c3[i][j];
+  c4[j][i] = c4[i][j];
+  c5[j][i] = c5[i][j];
+  rsmooth_sq[j][i] = rsmooth_sq[i][j];
+  offset[j][i] = offset[i][j];
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&buck6d1[i][j],sizeof(double),1,fp);
+        fwrite(&buck6d2[i][j],sizeof(double),1,fp);
+        fwrite(&buck6d3[i][j],sizeof(double),1,fp);
+        fwrite(&buck6d4[i][j],sizeof(double),1,fp);
+        fwrite(&alpha_ij[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+	    }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&buck6d1[i][j],sizeof(double),1,fp);
+          fread(&buck6d2[i][j],sizeof(double),1,fp);
+          fread(&buck6d3[i][j],sizeof(double),1,fp);
+          fread(&buck6d4[i][j],sizeof(double),1,fp);
+          fread(&alpha_ij[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_restart_settings(FILE *fp)
+{
+  fwrite(&vdwl_smooth,sizeof(double),1,fp);
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&vdwl_smooth,sizeof(double),1,fp);
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g %g %g\n",i,
+            buck6d1[i][i],buck6d2[i][i],buck6d3[i][i],
+            buck6d4[i][i],alpha_ij[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j,
+              buck6d1[i][j],buck6d2[i][j],buck6d3[i][j],
+              buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]);
+}
+/* ---------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double rsq,
+                                double factor_coul, double factor_lj,
+                                double &fforce)
+{
+  double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5;
+  double rcu,rqu,sme,smf;
+  double erfcc,erfcd,prefactor,arg;
+  double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d;
+
+  r2inv = 1.0/rsq;
+  r = sqrt(rsq);
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r6inv = r2inv*r2inv*r2inv;
+    r14inv = r6inv*r6inv*r2inv;
+    rexp = exp(-r*buck6d2[itype][jtype]);
+    term1 = buck6d3[itype][jtype]*r6inv;
+    term2 = buck6d4[itype][jtype]*r14inv;
+    term3 = term2*term2;
+    term4 = 1.0/(1.0 + term2);
+    term5 = 1.0/(1.0 + 2.0*term2 + term3);
+    forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; 
+    forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+    ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+    // smoothing term
+    if (rsq > rsmooth_sq[itype][jtype]) {
+      rcu = r*rsq;
+      rqu = rsq*rsq;
+      sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + 
+            c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+      smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 
+            3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+      // forcebuck6d is -dE/dr*r 
+      forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
+      ebuck6d *= sme;
+    }
+  } else forcebuck6d = 0.0;
+
+  if (rsq < cut_coulsq) {
+    prefactor = factor_coul * force->qqrd2e * atom->q[i] * atom->q[j] / r;
+    arg = alpha_ij[itype][jtype]*r;
+    erfcd = MathSpecial::expmsq(arg);
+    erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd);
+    forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + 
+                                          r*f_shift_ij[itype][jtype]) * r;
+  } else forcecoul = 0.0;
+
+  fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+
+  double eng = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    phibuck6d = ebuck6d - offset[itype][jtype];
+    eng += factor_lj*phibuck6d;
+  }
+
+  if (rsq < cut_coulsq) {
+    phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - 
+                                 rsq*f_shift_ij[itype][jtype]);
+    eng += phicoul;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairBuck6dCoulGaussDSF::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq;
+  if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1;
+  if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2;
+  if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3;
+  if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4;
+  if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq;
+  if (strcmp(str,"c0") == 0) return (void *) c0;
+  if (strcmp(str,"c1") == 0) return (void *) c1;
+  if (strcmp(str,"c2") == 0) return (void *) c2;
+  if (strcmp(str,"c3") == 0) return (void *) c3;
+  if (strcmp(str,"c4") == 0) return (void *) c4;
+  if (strcmp(str,"c5") == 0) return (void *) c5;
+  if (strcmp(str,"offset") == 0) return (void *) offset;
+
+  if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_coul;
+  }
+  return NULL;
+}
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h
new file mode 100644
index 0000000000..65acc400de
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF)
+
+#else
+
+#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H
+#define LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairBuck6dCoulGaussDSF : public Pair {
+ public:
+  PairBuck6dCoulGaussDSF(class LAMMPS *);
+  virtual ~PairBuck6dCoulGaussDSF();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_lj_global;
+  double **cut_lj,**cut_ljsq;
+  double **alpha_ij;
+  double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset;
+  double **f_shift_ij,**e_shift_ij;
+  double cut_coul,cut_coulsq;
+  double vdwl_smooth;
+  double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/cut/coul/dsf requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
new file mode 100644
index 0000000000..46ef91f0b1
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
@@ -0,0 +1,646 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (Technical University of Munich)
+                        and Rochus Schmid (Ruhr-Universitaet Bochum)
+   References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_buck6d_coul_gauss_long.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "math_const.h"
+#include "error.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussLong::PairBuck6dCoulGaussLong(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  single_enable = 1;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussLong::~PairBuck6dCoulGaussLong()
+{
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(alpha_ij);
+      memory->destroy(buck6d1);
+      memory->destroy(buck6d2);
+      memory->destroy(buck6d3);
+      memory->destroy(buck6d4);
+      memory->destroy(c0);
+      memory->destroy(c1);
+      memory->destroy(c2);
+      memory->destroy(c3);
+      memory->destroy(c4);
+      memory->destroy(c5);
+      memory->destroy(rsmooth_sq);
+      memory->destroy(offset);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj;
+  double grij,expm2,erf;
+  double term1,term2,term3,term4,term5;
+  double rcu,rqu,sme,smf,ebuck6d,ealpha;
+  double prefactor,erfa,expa,t,arg,falpha;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  double *special_coul = force->special_coul;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        r = sqrt(rsq);
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          r14inv = r6inv*r6inv*r2inv;
+          rexp = exp(-r*buck6d2[itype][jtype]);
+          term1 = buck6d3[itype][jtype]*r6inv;
+          term2 = buck6d4[itype][jtype]*r14inv;
+          term3 = term2*term2;
+          term4 = 1.0/(1.0 + term2);
+          term5 = 1.0/(1.0 + 2.0*term2 + term3);
+          forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; 
+          forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+          ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+          
+          // smoothing term
+          if (rsq > rsmooth_sq[itype][jtype]) {
+            rcu = r*rsq;
+            rqu = rsq*rsq;
+            sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + 
+                  c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+            smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 
+                  3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+            // forcebuck6d is -dE/dr*r
+            forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r;
+            ebuck6d *= sme;
+          }
+        } else forcebuck6d = 0.0;
+
+        if (rsq < cut_coulsq) {
+        // long range - real space
+          grij = g_ewald * r;
+          expm2 = MathSpecial::expmsq(grij);
+          erf = 1 - (MathSpecial::my_erfcx(grij) * expm2);
+
+        // gaussian for 1/r alpha_ij contribution
+          arg = alpha_ij[itype][jtype]*r;
+          expa = MathSpecial::expmsq(arg);
+          erfa = 1 - (MathSpecial::my_erfcx(arg) * expa);
+          
+          prefactor = qqrd2e*qtmp*q[j]/r;
+          falpha = erfa - EWALD_F*arg*expa;
+          forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2);
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha;
+          
+          // (q*q/r) * (gauss(alpha_ij) - gauss(alpha_long)
+          ealpha = prefactor * (erfa-erf);
+          // smoothing term - NOTE: ingnored in special_bonds correction 
+          // since likely rsmooth_sq_c >> d(special)
+          if (rsq > rsmooth_sq_c) {
+            rcu = r*rsq;
+            rqu = rsq*rsq;
+            sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c;
+            smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c;
+            forcecoul = forcecoul*sme - ealpha*smf*r;
+            ealpha *= sme;
+          }
+        } else forcecoul = 0.0;
+          
+
+        fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = ebuck6d - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+
+          if (rsq < cut_coulsq) {
+            ecoul = ealpha;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*erfa;
+          } else ecoul = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij");
+  memory->create(buck6d1,n+1,n+1,"pair:buck6d1");
+  memory->create(buck6d2,n+1,n+1,"pair:buck6d2");
+  memory->create(buck6d3,n+1,n+1,"pair:buck6d3");
+  memory->create(buck6d4,n+1,n+1,"pair:buck6d4");
+  memory->create(c0,n+1,n+1,"pair:c0");
+  memory->create(c1,n+1,n+1,"pair:c1");
+  memory->create(c2,n+1,n+1,"pair:c2");
+  memory->create(c3,n+1,n+1,"pair:c3");
+  memory->create(c4,n+1,n+1,"pair:c4");
+  memory->create(c5,n+1,n+1,"pair:c5");
+  memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::settings(int narg, char **arg)
+{
+  if (narg < 3 || narg > 4) error->all(FLERR,"Illegal pair_style command");
+
+  vdwl_smooth = force->numeric(FLERR,arg[0]);
+  coul_smooth = force->numeric(FLERR,arg[1]);
+
+  cut_lj_global = force->numeric(FLERR,arg[2]);
+  if (narg == 3) cut_coul = cut_lj_global;
+  else cut_coul = force->numeric(FLERR,arg[3]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j])
+          cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::coeff(int narg, char **arg)
+{
+  if (narg < 7 || narg > 8)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double buck6d1_one = force->numeric(FLERR,arg[2]);
+  double buck6d2_one = force->numeric(FLERR,arg[3]);
+  double buck6d3_one = force->numeric(FLERR,arg[4]);
+  double buck6d4_one = force->numeric(FLERR,arg[5]);
+  double alpha_one = force->numeric(FLERR,arg[6]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      buck6d1[i][j] = buck6d1_one;
+      buck6d2[i][j] = buck6d2_one;
+      buck6d3[i][j] = buck6d3_one;
+      buck6d4[i][j] = buck6d4_one;
+      alpha_ij[i][j] = alpha_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q");
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+
+  neighbor->request(this,instance_me);
+
+  cut_coulsq = cut_coul * cut_coul;  
+  
+  //calculation of smoothing coefficients c0_c-c5_c for coulomb smoothing
+  c0_c = c1_c = c2_c = c3_c = c4_c = c5_c = 0.0;
+  rsmooth_sq_c = cut_coulsq;
+  if (coul_smooth < 1.0) {
+    double rsm = coul_smooth * cut_coul;
+    double rsm_sq = rsm * rsm;
+    double denom = pow((cut_coul-rsm),5.0);
+    c0_c = cut_coul*cut_coulsq*(cut_coulsq-
+           5.0*cut_coul*rsm+10.0*rsm_sq)/denom;
+    c1_c = -30.0*(cut_coulsq*rsm_sq)/denom;
+    c2_c = 30.0*(cut_coulsq*rsm + cut_coul*rsm_sq)/denom;
+    c3_c = -10.0*(cut_coulsq + 4.0*cut_coul*rsm + rsm_sq)/denom;
+    c4_c = 15.0*(cut_coul+rsm)/denom;
+    c5_c = -6.0/denom;
+    rsmooth_sq_c = rsm_sq;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussLong::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  double cut = MAX(cut_lj[i][j],cut_coul);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  
+  //calculation of smoothing coefficients c0-c5
+  c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0;
+  rsmooth_sq[i][j] = cut_ljsq[i][j];
+  if (vdwl_smooth < 1.0) {
+    double rsm = vdwl_smooth * cut_lj[i][j];
+    double rsm_sq = rsm * rsm;
+    double denom = pow((cut_lj[i][j]-rsm),5.0);
+    c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]-
+               5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom;
+    c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom;
+    c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom;
+    c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom;
+    c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom;
+    c5[i][j] = -6.0/denom;
+    rsmooth_sq[i][j] = rsm_sq;
+  }
+
+  // if offset_flag, shift is only invoked if there is not already smoothing
+  if (offset_flag && vdwl_smooth >= 1.0) {
+    double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0);
+    double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0)));
+    double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]);
+    offset[i][j] = buck6d1[i][j]*rexp - term1*term4;
+  } else offset[i][j] = 0.0;
+  
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  alpha_ij[j][i] = alpha_ij[i][j];
+  buck6d1[j][i] = buck6d1[i][j];
+  buck6d2[j][i] = buck6d2[i][j];
+  buck6d3[j][i] = buck6d3[i][j];
+  buck6d4[j][i] = buck6d4[i][j];
+  c0[j][i] = c0[i][j];
+  c1[j][i] = c1[i][j];
+  c2[j][i] = c2[i][j];
+  c3[j][i] = c3[i][j];
+  c4[j][i] = c4[i][j];
+  c5[j][i] = c5[i][j];
+  rsmooth_sq[j][i] = rsmooth_sq[i][j];
+  offset[j][i] = offset[i][j];
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&buck6d1[i][j],sizeof(double),1,fp);
+        fwrite(&buck6d2[i][j],sizeof(double),1,fp);
+        fwrite(&buck6d3[i][j],sizeof(double),1,fp);
+        fwrite(&buck6d4[i][j],sizeof(double),1,fp);
+        fwrite(&alpha_ij[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+	    }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&buck6d1[i][j],sizeof(double),1,fp);
+          fread(&buck6d2[i][j],sizeof(double),1,fp);
+          fread(&buck6d3[i][j],sizeof(double),1,fp);
+          fread(&buck6d4[i][j],sizeof(double),1,fp);
+          fread(&alpha_ij[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_restart_settings(FILE *fp)
+{
+  fwrite(&vdwl_smooth,sizeof(double),1,fp);
+  fwrite(&coul_smooth,sizeof(double),1,fp);
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&vdwl_smooth,sizeof(double),1,fp);
+    fread(&coul_smooth,sizeof(double),1,fp);
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&coul_smooth,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g %g %g\n",i,
+            buck6d1[i][i],buck6d2[i][i],buck6d3[i][i],
+            buck6d4[i][i],alpha_ij[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j,
+              buck6d1[i][j],buck6d2[i][j],buck6d3[i][j],
+              buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]);
+}
+/* ---------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, double rsq,
+                                double factor_coul, double factor_lj,
+                                double &fforce)
+{
+  double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5;
+  double rcu,rqu,sme,smf;
+  double erfa,expa,prefactor,arg,falpha,ealpha;
+  double grij,expm2,erf;
+  double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d;
+
+  r2inv = 1.0/rsq;
+  r = sqrt(rsq);
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r6inv = r2inv*r2inv*r2inv;
+    r14inv = r6inv*r6inv*r2inv;
+    rexp = exp(-r*buck6d2[itype][jtype]);
+    term1 = buck6d3[itype][jtype]*r6inv;
+    term2 = buck6d4[itype][jtype]*r14inv;
+    term3 = term2*term2;
+    term4 = 1.0/(1.0 + term2);
+    term5 = 1.0/(1.0 + 2.0*term2 + term3);
+    forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; 
+    forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+    ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+    // smoothing term
+    if (rsq > rsmooth_sq[itype][jtype]) {
+      rcu = r*rsq;
+      rqu = rsq*rsq;
+      sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + 
+            c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+      smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 
+            3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+      // forcebuck6d is -dE/dr*r 
+      forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
+      ebuck6d *= sme;
+    }
+  } else forcebuck6d = 0.0;
+
+  if (rsq < cut_coulsq) {
+  // long range - real space
+    grij = g_ewald * r;
+    expm2 = MathSpecial::expmsq(grij);
+    erf = 1 - (MathSpecial::my_erfcx(grij) * expm2);
+
+    // gaussian for 1/r alpha_ij contribution
+    arg = alpha_ij[itype][jtype]*r;
+    expa = MathSpecial::expmsq(arg);
+    erfa = 1 - (MathSpecial::my_erfcx(arg) * expa);
+          
+    prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r;
+    falpha = erfa - EWALD_F*arg*expa;
+    forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha;
+          
+    ealpha = prefactor * (erfa-erf);
+    // smoothing term
+    if (rsq > rsmooth_sq_c) {
+      rcu = r*rsq;
+      rqu = rsq*rsq;
+      sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c;
+      smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c;
+      forcecoul = forcecoul*sme - ealpha*smf*r;
+      ealpha *= sme;
+    }
+  } else forcecoul = 0.0;
+
+  fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+
+  double eng = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    phibuck6d = ebuck6d - offset[itype][jtype];
+    eng += factor_lj*phibuck6d;
+  }
+
+  if (rsq < cut_coulsq) {
+    phicoul = ealpha;
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor*erfa;
+    eng += phicoul;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairBuck6dCoulGaussLong::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq;
+  if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1;
+  if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2;
+  if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3;
+  if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4;
+  if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq;
+  if (strcmp(str,"c0") == 0) return (void *) c0;
+  if (strcmp(str,"c1") == 0) return (void *) c1;
+  if (strcmp(str,"c2") == 0) return (void *) c2;
+  if (strcmp(str,"c3") == 0) return (void *) c3;
+  if (strcmp(str,"c4") == 0) return (void *) c4;
+  if (strcmp(str,"c5") == 0) return (void *) c5;
+  if (strcmp(str,"offset") == 0) return (void *) offset;
+
+  if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_coul;
+  }
+  return NULL;
+}
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h
new file mode 100644
index 0000000000..0cfd45b69b
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h
@@ -0,0 +1,80 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong)
+
+#else
+
+#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H
+#define LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairBuck6dCoulGaussLong : public Pair {
+ public:
+  PairBuck6dCoulGaussLong(class LAMMPS *);
+  virtual ~PairBuck6dCoulGaussLong();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  virtual void init_style();
+  virtual double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_lj_global;
+  double **cut_lj,**cut_ljsq;
+  double **alpha_ij;
+  double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset;
+  double cut_coul, cut_coulsq;
+  double vdwl_smooth, coul_smooth;
+  double c0_c,c1_c,c2_c,c3_c,c4_c,c5_c,rsmooth_sq_c;
+  double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq;
+  double g_ewald;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style lj/cut/coul/dsf requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/USER-MOLFILE/molfile_interface.cpp b/src/USER-MOLFILE/molfile_interface.cpp
index 37f343736d..9c0c15f1ee 100644
--- a/src/USER-MOLFILE/molfile_interface.cpp
+++ b/src/USER-MOLFILE/molfile_interface.cpp
@@ -107,7 +107,7 @@ extern "C" {
    * J. Phys. Chem., 68, 441 - 452, 1964,
    * except the value for H, which is taken from R.S. Rowland & R. Taylor,
    * J.Phys.Chem., 100, 7384 - 7391, 1996. Radii that are not available in
-   * either of these publications have RvdW = 2.00 Å.
+   * either of these publications have RvdW = 2.00 \AA.
    * The radii for Ions (Na, K, Cl, Ca, Mg, and Cs are based on the CHARMM27
    * Rmin/2 parameters for (SOD, POT, CLA, CAL, MG, CES) by default.
    */
diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp
index b45794126d..4147b3897d 100644
--- a/src/USER-NETCDF/dump_netcdf.cpp
+++ b/src/USER-NETCDF/dump_netcdf.cpp
@@ -43,7 +43,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
+enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp
+enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG
 
 const char NC_FRAME_STR[]         = "frame";
 const char NC_SPATIAL_STR[]       = "spatial";
@@ -70,6 +71,9 @@ const int THIS_IS_A_BIGINT   = -4;
 
 #define NCERR(x) ncerr(x, NULL, __LINE__)
 #define NCERRX(x, descr) ncerr(x, descr, __LINE__)
+#if !defined(NC_64BIT_DATA)
+#define NC_64BIT_DATA NC_64BIT_OFFSET
+#endif
 
 /* ---------------------------------------------------------------------- */
 
@@ -85,8 +89,8 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) :
 
   if (multiproc)
     error->all(FLERR,"Multi-processor writes are not supported.");
-  if (multifile)
-    error->all(FLERR,"Multiple files are not supported.");
+  if (append_flag && multifile)
+    error->all(FLERR,"Cannot append when writing to multiple files.");
 
   perat = new nc_perat_t[nfield];
 
@@ -118,10 +122,6 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) :
       ndims = 3;
       strcpy(mangled, "velocities");
     }
-    // extensions to the AMBER specification
-    else if (!strcmp(mangled, "type")) {
-      strcpy(mangled, "atom_types");
-    }
     else if (!strcmp(mangled, "xs") || !strcmp(mangled, "ys") ||
              !strcmp(mangled, "zs")) {
       idim = mangled[0] - 'x';
@@ -221,6 +221,24 @@ DumpNetCDF::~DumpNetCDF()
 
 void DumpNetCDF::openfile()
 {
+  char *filecurrent = filename;
+  if (multifile && !singlefile_opened) {
+    char *filestar = filecurrent;
+    filecurrent = new char[strlen(filestar) + 16];
+    char *ptr = strchr(filestar,'*');
+    *ptr = '\0';
+    if (padflag == 0)
+      sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
+              filestar,update->ntimestep,ptr+1);
+    else {
+      char bif[8],pad[16];
+      strcpy(bif,BIGINT_FORMAT);
+      sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
+      sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+    }
+    *ptr = '*';
+  }
+
   if (thermo && !singlefile_opened) {
     if (thermovar)  delete [] thermovar;
     thermovar = new int[output->thermo->nfield];
@@ -265,14 +283,14 @@ void DumpNetCDF::openfile()
   ntotalgr = group->count(igroup);
 
   if (filewriter) {
-    if (append_flag && access(filename, F_OK) != -1) {
+    if (append_flag && !multifile && access(filecurrent, F_OK) != -1) {
       // Fixme! Perform checks if dimensions and variables conform with
       // data structure standard.
 
       if (singlefile_opened) return;
       singlefile_opened = 1;
 
-      NCERRX( nc_open(filename, NC_WRITE, &ncid), filename );
+      NCERRX( nc_open(filecurrent, NC_WRITE, &ncid), filecurrent );
 
       // dimensions
       NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
@@ -304,19 +322,6 @@ void DumpNetCDF::openfile()
 
       // variables specified in the input file
       for (int i = 0; i < n_perat; i++) {
-        nc_type xtype;
-
-        // Type mangling
-        if (vtype[perat[i].field[0]] == INT) {
-          xtype = NC_INT;
-        }
-        else {
-          if (double_precision)
-            xtype = NC_DOUBLE;
-          else
-            xtype = NC_FLOAT;
-        }
-
         NCERRX( nc_inq_varid(ncid, perat[i].name, &perat[i].var),
                 perat[i].name );
       }
@@ -334,10 +339,13 @@ void DumpNetCDF::openfile()
       NCERR( nc_inq_dimlen(ncid, frame_dim, &nframes) );
       // framei == -1 means append to file, == -2 means override last frame
       // Note that in the input file this translates to 'yes', '-1', etc.
-      if (framei < 0 || (append_flag && framei == 0))  framei = nframes+framei+1;
+
+      if (framei <= 0) framei = nframes+framei+1;
       if (framei < 1)  framei = 1;
-    }
-    else {
+    } else {
+      if (framei != 0 && !multifile)
+        error->all(FLERR,"at keyword requires use of 'append yes'");
+
       int dims[NC_MAX_VAR_DIMS];
       size_t index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
       double d[1];
@@ -345,8 +353,8 @@ void DumpNetCDF::openfile()
       if (singlefile_opened) return;
       singlefile_opened = 1;
 
-      NCERRX( nc_create(filename, NC_64BIT_DATA, &ncid),
-          filename );
+      NCERRX( nc_create(filecurrent, NC_64BIT_DATA, &ncid),
+              filecurrent );
 
       // dimensions
       NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
@@ -398,10 +406,11 @@ void DumpNetCDF::openfile()
         nc_type xtype;
 
         // Type mangling
-        if (vtype[perat[i].field[0]] == INT) {
+        if (vtype[perat[i].field[0]] == DUMP_INT) {
           xtype = NC_INT;
-        }
-        else {
+        } else if (vtype[perat[i].field[0]] == DUMP_BIGINT) {
+          xtype = NC_INT64;
+        } else {
           if (double_precision)
             xtype = NC_DOUBLE;
           else
@@ -465,17 +474,22 @@ void DumpNetCDF::openfile()
       if (thermo) {
         Thermo *th = output->thermo;
         for (int i = 0; i < th->nfield; i++) {
-          if (th->vtype[i] == FLOAT) {
+          if (th->vtype[i] == THERMO_FLOAT) {
             NCERRX( nc_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
                                &thermovar[i]), th->keyword[i] );
           }
-          else if (th->vtype[i] == INT) {
+          else if (th->vtype[i] == THERMO_INT) {
             NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
                                &thermovar[i]), th->keyword[i] );
           }
-          else if (th->vtype[i] == BIGINT) {
+          else if (th->vtype[i] == THERMO_BIGINT) {
+#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
+            NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT64, 1, dims,
+                               &thermovar[i]), th->keyword[i] );
+#else
             NCERRX( nc_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
                                &thermovar[i]), th->keyword[i] );
+#endif
           }
         }
       }
@@ -583,6 +597,7 @@ void DumpNetCDF::openfile()
       count[1] = 5;
       NCERR( nc_put_vara_text(ncid, cell_angular_var, index, count, "gamma") );
 
+      append_flag = 1;
       framei = 1;
     }
   }
@@ -595,15 +610,85 @@ void DumpNetCDF::closefile()
   if (filewriter && singlefile_opened) {
     NCERR( nc_close(ncid) );
     singlefile_opened = 0;
-    // append next time DumpNetCDF::openfile is called
-    append_flag = 1;
     // write to next frame upon next open
-    framei++;
+    if (multifile)
+      framei = 1;
+    else {
+      // append next time DumpNetCDF::openfile is called
+      append_flag = 1;
+      framei++;
+    }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
+template 
+int nc_put_var1_bigint(int ncid, int varid, const size_t index[], const T* tp)
+{
+  return nc_put_var1_int(ncid, varid, index, tp);
+}
+
+template <>
+int nc_put_var1_bigint(int ncid, int varid, const size_t index[],
+                        const long* tp)
+{
+  return nc_put_var1_long(ncid, varid, index, tp);
+}
+
+template <>
+int nc_put_var1_bigint(int ncid, int varid, const size_t index[],
+                             const long long* tp)
+{
+  return nc_put_var1_longlong(ncid, varid, index, tp);
+}
+
+template 
+int nc_put_vara_bigint(int ncid, int varid, const size_t start[],
+                       const size_t count[], const T* tp)
+{
+  return nc_put_vara_int(ncid, varid, start, count, tp);
+}
+
+template <>
+int nc_put_vara_bigint(int ncid, int varid, const size_t start[],
+                             const size_t count[], const long* tp)
+{
+  return nc_put_vara_long(ncid, varid, start, count, tp);
+}
+
+template <>
+int nc_put_vara_bigint(int ncid, int varid, const size_t start[],
+                                  const size_t count[], const long long* tp)
+{
+  return nc_put_vara_longlong(ncid, varid, start, count, tp);
+}
+
+template 
+int nc_put_vars_bigint(int ncid, int varid, const size_t start[],
+                       const size_t count[], const ptrdiff_t stride[],
+                       const T* tp)
+{
+  return nc_put_vars_int(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int nc_put_vars_bigint(int ncid, int varid, const size_t start[],
+                             const size_t count[], const ptrdiff_t stride[],
+                             const long* tp)
+{
+  return nc_put_vars_long(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int nc_put_vars_bigint(int ncid, int varid, const size_t start[],
+                                  const size_t count[],
+                                  const ptrdiff_t stride[],
+                                  const long long* tp)
+{
+  return nc_put_vars_longlong(ncid, varid, start, count, stride, tp);
+}
+
 void DumpNetCDF::write()
 {
   // open file
@@ -625,23 +710,18 @@ void DumpNetCDF::write()
     for (int i = 0; i < th->nfield; i++) {
       th->call_vfunc(i);
       if (filewriter) {
-        if (th->vtype[i] == FLOAT) {
+        if (th->vtype[i] == THERMO_FLOAT) {
           NCERRX( nc_put_var1_double(ncid, thermovar[i], start,
                                      &th->dvalue),
                   th->keyword[i] );
         }
-        else if (th->vtype[i] == INT) {
+        else if (th->vtype[i] == THERMO_INT) {
           NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
                   th->keyword[i] );
         }
-        else if (th->vtype[i] == BIGINT) {
-#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
-          NCERRX( nc_put_var1_long(ncid, thermovar[i], start, &th->bivalue),
+        else if (th->vtype[i] == THERMO_BIGINT) {
+          NCERRX( nc_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue),
                   th->keyword[i] );
-#else
-          NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->bivalue),
-                  th->keyword[i] );
-#endif
         }
       }
     }
@@ -740,16 +820,16 @@ void DumpNetCDF::write_data(int n, double *mybuf)
 
   if (!int_buffer) {
     n_buffer = n;
-    int_buffer = (int *)
-      memory->smalloc(n*sizeof(int),"dump::int_buffer");
+    int_buffer = (bigint *)
+      memory->smalloc(n*sizeof(bigint),"dump::int_buffer");
     double_buffer = (double *)
       memory->smalloc(n*sizeof(double),"dump::double_buffer");
   }
 
   if (n > n_buffer) {
     n_buffer = n;
-    int_buffer = (int *)
-      memory->srealloc(int_buffer, n*sizeof(int),"dump::int_buffer");
+    int_buffer = (bigint *)
+      memory->srealloc(int_buffer, n*sizeof(bigint),"dump::int_buffer");
     double_buffer = (double *)
       memory->srealloc(double_buffer, n*sizeof(double),"dump::double_buffer");
   }
@@ -769,7 +849,7 @@ void DumpNetCDF::write_data(int n, double *mybuf)
   for (int i = 0; i < n_perat; i++) {
     int iaux = perat[i].field[0];
 
-    if (vtype[iaux] == INT) {
+    if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) {
       // integers
       if (perat[i].dims > 1) {
 
@@ -777,41 +857,55 @@ void DumpNetCDF::write_data(int n, double *mybuf)
           iaux = perat[i].field[idim];
 
           if (iaux >= 0) {
-            for (int j = 0; j < n; j++, iaux+=size_one) {
-              int_buffer[j] = mybuf[iaux];
+            if (vtype[iaux] == DUMP_INT) {
+              for (int j = 0; j < n; j++, iaux+=size_one) {
+                int_buffer[j] = static_cast(mybuf[iaux]);
+              }
+            }
+            else { // DUMP_BIGINT
+              for (int j = 0; j < n; j++, iaux+=size_one) {
+                int_buffer[j] = static_cast(mybuf[iaux]);
+              }
             }
 
             start[2] = idim;
 
             if (perat[i].constant) {
               if (perat[i].ndumped < ntotalgr) {
-                NCERR( nc_put_vars_int(ncid, perat[i].var,
-                                       start+1, count+1, stride+1,
-                                       int_buffer) );
+                NCERR( nc_put_vars_bigint(ncid, perat[i].var,
+                                          start+1, count+1, stride+1,
+                                          int_buffer) );
                 perat[i].ndumped += n;
               }
             }
             else
-              NCERR( nc_put_vars_int(ncid, perat[i].var, start, count, stride,
-                                     int_buffer) );
+              NCERR( nc_put_vars_bigint(ncid, perat[i].var, start, count, stride,
+                                        int_buffer) );
           }
         }
       }
       else {
-        for (int j = 0; j < n; j++, iaux+=size_one) {
-            int_buffer[j] = mybuf[iaux];
+        if (vtype[iaux] == DUMP_INT) {
+          for (int j = 0; j < n; j++, iaux+=size_one) {
+              int_buffer[j] = static_cast(mybuf[iaux]);
+          }
+        }
+        else { // DUMP_BIGINT
+          for (int j = 0; j < n; j++, iaux+=size_one) {
+              int_buffer[j] = static_cast(mybuf[iaux]);
+          }
         }
 
         if (perat[i].constant) {
           if (perat[i].ndumped < ntotalgr) {
-            NCERR( nc_put_vara_int(ncid, perat[i].var, start+1, count+1,
-                                   int_buffer) );
+            NCERR( nc_put_vara_bigint(ncid, perat[i].var, start+1, count+1,
+                                      int_buffer) );
             perat[i].ndumped += n;
           }
         }
         else
-          NCERR( nc_put_vara_int(ncid, perat[i].var, start, count,
-                                 int_buffer) );
+          NCERR( nc_put_vara_bigint(ncid, perat[i].var, start, count,
+                                    int_buffer) );
       }
     }
     else {
@@ -885,8 +979,11 @@ int DumpNetCDF::modify_param(int narg, char **arg)
   }
   else if (strcmp(arg[iarg],"at") == 0) {
     iarg++;
+    if (iarg >= narg)
+      error->all(FLERR,"expected additional arg after 'at' keyword.");
     framei = force->inumeric(FLERR,arg[iarg]);
-    if (framei < 0)  framei--;
+    if (framei == 0) error->all(FLERR,"frame 0 not allowed for 'at' keyword.");
+    else if (framei < 0) framei--;
     iarg++;
     return 2;
   }
@@ -908,68 +1005,6 @@ int DumpNetCDF::modify_param(int narg, char **arg)
 
 /* ---------------------------------------------------------------------- */
 
-void DumpNetCDF::write_prmtop()
-{
-  char fn[1024];
-  char tmp[81];
-  FILE *f;
-
-  strcpy(fn, filename);
-  strcat(fn, ".prmtop");
-
-  f = fopen(fn, "w");
-  fprintf(f, "%%VERSION  LAMMPS\n");
-  fprintf(f, "%%FLAG TITLE\n");
-  fprintf(f, "%%FORMAT(20a4)\n");
-  memset(tmp, ' ', 76);
-  tmp[76] = '\0';
-  fprintf(f, "NASN%s\n", tmp);
-
-  fprintf(f, "%%FLAG POINTERS\n");
-  fprintf(f, "%%FORMAT(10I8)\n");
-#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
-  fprintf(f, "%8li", ntotalgr);
-#else
-  fprintf(f, "%8i", ntotalgr);
-#endif
-  for (int i = 0; i < 11; i++)
-    fprintf(f, "%8i", 0);
-  fprintf(f, "\n");
-  for (int i = 0; i < 12; i++)
-    fprintf(f, "%8i", 0);
-  fprintf(f, "\n");
-  for (int i = 0; i < 6; i++)
-    fprintf(f, "%8i", 0);
-  fprintf(f, "\n");
-
-  fprintf(f, "%%FLAG ATOM_NAME\n");
-  fprintf(f, "%%FORMAT(20a4)\n");
-  for (int i = 0; i < ntotalgr; i++) {
-    fprintf(f, "%4s", "He");
-    if ((i+1) % 20 == 0)
-      fprintf(f, "\n");
-  }
-
-  fprintf(f, "%%FLAG CHARGE\n");
-  fprintf(f, "%%FORMAT(5E16.5)\n");
-  for (int i = 0; i < ntotalgr; i++) {
-    fprintf(f, "%16.5e", 0.0);
-    if ((i+1) % 5 == 0)
-      fprintf(f, "\n");
-  }
-
-  fprintf(f, "%%FLAG MASS\n");
-  fprintf(f, "%%FORMAT(5E16.5)\n");
-  for (int i = 0; i < ntotalgr; i++) {
-    fprintf(f, "%16.5e", 1.0);
-    if ((i+1) % 5 == 0)
-        fprintf(f, "\n");
-  }
-  fclose(f);
-}
-
-/* ---------------------------------------------------------------------- */
-
 void DumpNetCDF::ncerr(int err, const char *descr, int line)
 {
   if (err != NC_NOERR) {
diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h
index b86f294d30..f97fd58409 100644
--- a/src/USER-NETCDF/dump_netcdf.h
+++ b/src/USER-NETCDF/dump_netcdf.h
@@ -66,7 +66,7 @@ class DumpNetCDF : public DumpCustom {
   bool thermo;                 // write thermo output to netcdf file
 
   bigint n_buffer;             // size of buffer
-  int *int_buffer;             // buffer for passing data to netcdf
+  bigint *int_buffer;          // buffer for passing data to netcdf
   double *double_buffer;       // buffer for passing data to netcdf
 
   int ncid;
@@ -92,7 +92,6 @@ class DumpNetCDF : public DumpCustom {
   void closefile();
   virtual void write_header(bigint);
   virtual void write_data(int, double *);
-  void write_prmtop();
 
   virtual int modify_param(int, char **);
 
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
index c5b87b178e..129f9cccbb 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
@@ -43,7 +43,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
+enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp
+enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG
 
 const char NC_FRAME_STR[]         = "frame";
 const char NC_SPATIAL_STR[]       = "spatial";
@@ -70,6 +71,9 @@ const int THIS_IS_A_BIGINT   = -4;
 
 #define NCERR(x) ncerr(x, NULL, __LINE__)
 #define NCERRX(x, descr) ncerr(x, descr, __LINE__)
+#if !defined(NC_64BIT_DATA)
+#define NC_64BIT_DATA NC_64BIT_OFFSET
+#endif
 
 /* ---------------------------------------------------------------------- */
 
@@ -85,8 +89,8 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS *lmp, int narg, char **arg) :
 
   if (multiproc)
     error->all(FLERR,"Multi-processor writes are not supported.");
-  if (multifile)
-    error->all(FLERR,"Multiple files are not supported.");
+  if (append_flag && multifile)
+    error->all(FLERR,"Cannot append when writing to multiple files.");
 
   perat = new nc_perat_t[nfield];
 
@@ -214,6 +218,24 @@ DumpNetCDFMPIIO::~DumpNetCDFMPIIO()
 
 void DumpNetCDFMPIIO::openfile()
 {
+  char *filecurrent = filename;
+  if (multifile && !singlefile_opened) {
+    char *filestar = filecurrent;
+    filecurrent = new char[strlen(filestar) + 16];
+    char *ptr = strchr(filestar,'*');
+    *ptr = '\0';
+    if (padflag == 0)
+      sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
+              filestar,update->ntimestep,ptr+1);
+    else {
+      char bif[8],pad[16];
+      strcpy(bif,BIGINT_FORMAT);
+      sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
+      sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+    }
+    *ptr = '*';
+  }
+
   if (thermo && !singlefile_opened) {
     if (thermovar)  delete [] thermovar;
     thermovar = new int[output->thermo->nfield];
@@ -257,7 +279,7 @@ void DumpNetCDFMPIIO::openfile()
   // get total number of atoms
   ntotalgr = group->count(igroup);
 
-  if (append_flag && access(filename, F_OK) != -1) {
+  if (append_flag && !multifile && access(filecurrent, F_OK) != -1) {
     // Fixme! Perform checks if dimensions and variables conform with
     // data structure standard.
 
@@ -267,8 +289,8 @@ void DumpNetCDFMPIIO::openfile()
     if (singlefile_opened) return;
     singlefile_opened = 1;
 
-    NCERRX( ncmpi_open(MPI_COMM_WORLD, filename, NC_WRITE, MPI_INFO_NULL,
-                       &ncid), filename );
+    NCERRX( ncmpi_open(MPI_COMM_WORLD, filecurrent, NC_WRITE, MPI_INFO_NULL,
+                       &ncid), filecurrent );
 
     // dimensions
     NCERRX( ncmpi_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
@@ -300,19 +322,6 @@ void DumpNetCDFMPIIO::openfile()
 
     // variables specified in the input file
     for (int i = 0; i < n_perat; i++) {
-      nc_type xtype;
-
-      // Type mangling
-      if (vtype[perat[i].field[0]] == INT) {
-        xtype = NC_INT;
-      }
-      else {
-        if (double_precision)
-          xtype = NC_DOUBLE;
-        else
-          xtype = NC_FLOAT;
-      }
-
       NCERRX( ncmpi_inq_varid(ncid, perat[i].name, &perat[i].var),
               perat[i].name );
     }
@@ -330,10 +339,12 @@ void DumpNetCDFMPIIO::openfile()
     NCERR( ncmpi_inq_dimlen(ncid, frame_dim, &nframes) );
     // framei == -1 means append to file, == -2 means override last frame
     // Note that in the input file this translates to 'yes', '-1', etc.
-    if (framei < 0 || (append_flag && framei == 0))  framei = nframes+framei+1;
+    if (framei <= 0) framei = nframes+framei+1;
     if (framei < 1)  framei = 1;
-  }
-  else {
+  } else {
+    if (framei != 0 && !multifile)
+      error->all(FLERR,"at keyword requires use of 'append yes'");
+
     int dims[NC_MAX_VAR_DIMS];
     MPI_Offset index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
     double d[1];
@@ -341,8 +352,8 @@ void DumpNetCDFMPIIO::openfile()
     if (singlefile_opened) return;
     singlefile_opened = 1;
 
-    NCERRX( ncmpi_create(MPI_COMM_WORLD, filename, NC_64BIT_DATA,
-                         MPI_INFO_NULL, &ncid), filename );
+    NCERRX( ncmpi_create(MPI_COMM_WORLD, filecurrent, NC_64BIT_DATA,
+                         MPI_INFO_NULL, &ncid), filecurrent );
 
     // dimensions
     NCERRX( ncmpi_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
@@ -394,10 +405,11 @@ void DumpNetCDFMPIIO::openfile()
       nc_type xtype;
 
       // Type mangling
-      if (vtype[perat[i].field[0]] == INT) {
+      if (vtype[perat[i].field[0]] == DUMP_INT) {
         xtype = NC_INT;
-      }
-      else {
+      } else if (vtype[perat[i].field[0]] == DUMP_BIGINT) {
+        xtype = NC_INT64;
+      } else {
         if (double_precision)
           xtype = NC_DOUBLE;
         else
@@ -433,17 +445,22 @@ void DumpNetCDFMPIIO::openfile()
     if (thermo) {
       Thermo *th = output->thermo;
       for (int i = 0; i < th->nfield; i++) {
-        if (th->vtype[i] == FLOAT) {
+        if (th->vtype[i] == THERMO_FLOAT) {
           NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
                                 &thermovar[i]), th->keyword[i] );
         }
-        else if (th->vtype[i] == INT) {
+        else if (th->vtype[i] == THERMO_INT) {
           NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
                                 &thermovar[i]), th->keyword[i] );
         }
-        else if (th->vtype[i] == BIGINT) {
+        else if (th->vtype[i] == THERMO_BIGINT) {
+#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
+          NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT64, 1, dims,
+                                &thermovar[i]), th->keyword[i] );
+#else
           NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
                                 &thermovar[i]), th->keyword[i] );
+#endif
         }
       }
     }
@@ -560,6 +577,7 @@ void DumpNetCDFMPIIO::openfile()
 
     NCERR( ncmpi_end_indep_data(ncid) );
 
+    append_flag = 1;
     framei = 1;
   }
 }
@@ -571,15 +589,92 @@ void DumpNetCDFMPIIO::closefile()
   if (singlefile_opened) {
     NCERR( ncmpi_close(ncid) );
     singlefile_opened = 0;
-    // append next time DumpNetCDFMPIIO::openfile is called
-    append_flag = 1;
     // write to next frame upon next open
-    framei++;
+    if (multifile)
+      framei = 1;
+    else {
+      // append next time DumpNetCDFMPIIO::openfile is called
+      append_flag = 1;
+      framei++;
+    }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
+template 
+int ncmpi_put_var1_bigint(int ncid, int varid, const MPI_Offset index[],
+                          const T* tp)
+{
+  return ncmpi_put_var1_int(ncid, varid, index, tp);
+}
+
+template <>
+int ncmpi_put_var1_bigint(int ncid, int varid, const MPI_Offset index[],
+                                const long* tp)
+{
+  return ncmpi_put_var1_long(ncid, varid, index, tp);
+}
+
+template <>
+int ncmpi_put_var1_bigint(int ncid, int varid,
+                                     const MPI_Offset index[],
+                                     const long long* tp)
+{
+  return ncmpi_put_var1_longlong(ncid, varid, index, tp);
+}
+
+template 
+int ncmpi_put_vara_bigint_all(int ncid, int varid, const MPI_Offset start[],
+                              const MPI_Offset count[], const T* tp)
+{
+  return ncmpi_put_vara_int_all(ncid, varid, start, count, tp);
+}
+
+template <>
+int ncmpi_put_vara_bigint_all(int ncid, int varid,
+                                    const MPI_Offset start[],
+                                    const MPI_Offset count[], const long* tp)
+{
+  return ncmpi_put_vara_long_all(ncid, varid, start, count, tp);
+}
+
+template <>
+int ncmpi_put_vara_bigint_all(int ncid, int varid,
+                                         const MPI_Offset start[],
+                                         const MPI_Offset count[],
+                                         const long long* tp)
+{
+  return ncmpi_put_vara_longlong_all(ncid, varid, start, count, tp);
+}
+
+template 
+int ncmpi_put_vars_bigint_all(int ncid, int varid, const MPI_Offset start[],
+                              const MPI_Offset count[],
+                              const MPI_Offset stride[], const T* tp)
+{
+  return ncmpi_put_vars_int_all(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int ncmpi_put_vars_bigint_all(int ncid, int varid,
+                                    const MPI_Offset start[],
+                                    const MPI_Offset count[],
+                                    const MPI_Offset stride[], const long* tp)
+{
+  return ncmpi_put_vars_long_all(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int ncmpi_put_vars_bigint_all(int ncid, int varid,
+                                         const MPI_Offset start[],
+                                         const MPI_Offset count[],
+                                         const MPI_Offset stride[],
+                                         const long long* tp)
+{
+  return ncmpi_put_vars_longlong_all(ncid, varid, start, count, stride, tp);
+}
+
 void DumpNetCDFMPIIO::write()
 {
   // open file
@@ -603,23 +698,18 @@ void DumpNetCDFMPIIO::write()
     for (int i = 0; i < th->nfield; i++) {
       th->call_vfunc(i);
       if (filewriter) {
-        if (th->vtype[i] == FLOAT) {
+        if (th->vtype[i] == THERMO_FLOAT) {
           NCERRX( ncmpi_put_var1_double(ncid, thermovar[i], start,
                                         &th->dvalue),
                   th->keyword[i] );
         }
-        else if (th->vtype[i] == INT) {
+        else if (th->vtype[i] == THERMO_INT) {
           NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
                   th->keyword[i] );
         }
-        else if (th->vtype[i] == BIGINT) {
-#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
-          NCERRX( ncmpi_put_var1_long(ncid, thermovar[i], start, &th->bivalue),
+        else if (th->vtype[i] == THERMO_BIGINT) {
+          NCERRX( ncmpi_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue),
                   th->keyword[i] );
-#else
-          NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->bivalue),
-                  th->keyword[i] );
-#endif
         }
       }
     }
@@ -746,16 +836,16 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
 
   if (!int_buffer) {
     n_buffer = std::max(1, n);
-    int_buffer = (int *)
-      memory->smalloc(n_buffer*sizeof(int),"dump::int_buffer");
+    int_buffer = (bigint *)
+      memory->smalloc(n_buffer*sizeof(bigint),"dump::int_buffer");
     double_buffer = (double *)
       memory->smalloc(n_buffer*sizeof(double),"dump::double_buffer");
   }
 
   if (n > n_buffer) {
     n_buffer = std::max(1, n);
-    int_buffer = (int *)
-      memory->srealloc(int_buffer, n_buffer*sizeof(int),"dump::int_buffer");
+    int_buffer = (bigint *)
+      memory->srealloc(int_buffer, n_buffer*sizeof(bigint),"dump::int_buffer");
     double_buffer = (double *)
       memory->srealloc(double_buffer, n_buffer*sizeof(double),
                        "dump::double_buffer");
@@ -788,7 +878,7 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
       error->one(FLERR,errmsg);
     }
 
-    if (vtype[iaux] == INT) {
+    if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) {
       // integers
       if (perat[i].dims > 1) {
 
@@ -803,13 +893,21 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
               error->one(FLERR,errmsg);
             }
 
-            for (int j = 0; j < n; j++, iaux+=size_one) {
-              int_buffer[j] = mybuf[iaux];
+            if (vtype[iaux] == DUMP_INT) {
+              for (int j = 0; j < n; j++, iaux+=size_one) {
+                int_buffer[j] = static_cast(mybuf[iaux]);
+              }
+            }
+            else { // DUMP_BIGINT
+              for (int j = 0; j < n; j++, iaux+=size_one) {
+                int_buffer[j] = static_cast(mybuf[iaux]);
+              }
             }
 
             start[2] = idim;
-            NCERRX( ncmpi_put_vars_int_all(ncid, perat[i].var, start, count,
-                                           stride, int_buffer), perat[i].name );
+            NCERRX( ncmpi_put_vars_bigint_all(ncid, perat[i].var, start, count,
+                                              stride, int_buffer),
+                    perat[i].name );
           }
         }
       }
@@ -818,8 +916,8 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
             int_buffer[j] = mybuf[iaux];
         }
 
-        NCERRX( ncmpi_put_vara_int_all(ncid, perat[i].var, start, count,
-                                       int_buffer), perat[i].name );
+        NCERRX( ncmpi_put_vara_bigint_all(ncid, perat[i].var, start, count,
+                                          int_buffer), perat[i].name );
       }
     }
     else {
@@ -880,8 +978,11 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg)
   }
   else if (strcmp(arg[iarg],"at") == 0) {
     iarg++;
+    if (iarg >= narg)
+      error->all(FLERR,"expected additional arg after 'at' keyword.");
     framei = force->inumeric(FLERR,arg[iarg]);
-    if (framei < 0)  framei--;
+    if (framei == 0) error->all(FLERR,"frame 0 not allowed for 'at' keyword.");
+    else if (framei < 0) framei--;
     iarg++;
     return 2;
   }
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h
index 3ca52449a5..330fa46c04 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.h
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.h
@@ -65,7 +65,7 @@ class DumpNetCDFMPIIO : public DumpCustom {
   bool thermo;                          // write thermo output to netcdf file
 
   bigint n_buffer;                      // size of buffer
-  int *int_buffer;                      // buffer for passing data to netcdf
+  bigint *int_buffer;                   // buffer for passing data to netcdf
   double *double_buffer;                // buffer for passing data to netcdf
 
   int ncid;
diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp
new file mode 100644
index 0000000000..7904c4683b
--- /dev/null
+++ b/src/USER-OMP/bond_gromos_omp.cpp
@@ -0,0 +1,129 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "bond_gromos_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "domain.h"
+
+#include 
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondGromosOMP::BondGromosOMP(class LAMMPS *lmp)
+  : BondGromos(lmp), ThrOMP(lmp,THR_BOND)
+{
+  suffix_flag |= Suffix::OMP;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondGromosOMP::compute(int eflag, int vflag)
+{
+
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = 0;
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = neighbor->nbondlist;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+    if (inum > 0) {
+      if (evflag) {
+        if (eflag) {
+          if (force->newton_bond) eval<1,1,1>(ifrom, ito, thr);
+          else eval<1,1,0>(ifrom, ito, thr);
+        } else {
+          if (force->newton_bond) eval<1,0,1>(ifrom, ito, thr);
+          else eval<1,0,0>(ifrom, ito, thr);
+        }
+      } else {
+        if (force->newton_bond) eval<0,0,1>(ifrom, ito, thr);
+        else eval<0,0,0>(ifrom, ito, thr);
+      }
+    }
+    thr->timer(Timer::BOND);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template 
+void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr)
+{
+  int i1,i2,n,type;
+  double delx,dely,delz,ebond,fbond;
+
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int3_t * _noalias const bondlist = (int3_t *) neighbor->bondlist[0];
+  const int nlocal = atom->nlocal;
+  ebond = 0.0;
+
+  for (n = nfrom; n < nto; n++) {
+    i1 = bondlist[n].a;
+    i2 = bondlist[n].b;
+    type = bondlist[n].t;
+
+    delx = x[i1].x - x[i2].x;
+    dely = x[i1].y - x[i2].y;
+    delz = x[i1].z - x[i2].z;
+
+    const double rsq = delx*delx + dely*dely + delz*delz;
+    const double dr = rsq - r0[type]*r0[type];
+    const double kdr = k[type]*dr;
+
+    // force & energy
+
+    fbond = -4.0 * kdr;
+
+    if (EFLAG) ebond = kdr;
+
+    // apply force to each of 2 atoms
+
+    if (NEWTON_BOND || i1 < nlocal) {
+      f[i1].x += delx*fbond;
+      f[i1].y += dely*fbond;
+      f[i1].z += delz*fbond;
+    }
+
+    if (NEWTON_BOND || i2 < nlocal) {
+      f[i2].x -= delx*fbond;
+      f[i2].y -= dely*fbond;
+      f[i2].z -= delz*fbond;
+    }
+
+    if (EVFLAG) ev_tally_thr(this,i1,i2,nlocal,NEWTON_BOND,
+                             ebond,fbond,delx,dely,delz,thr);
+  }
+}
diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/USER-OMP/bond_gromos_omp.h
new file mode 100644
index 0000000000..69e92e4295
--- /dev/null
+++ b/src/USER-OMP/bond_gromos_omp.h
@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(gromos/omp,BondGromosOMP)
+
+#else
+
+#ifndef LMP_BOND_GROMOS_OMP_H
+#define LMP_BOND_GROMOS_OMP_H
+
+#include "bond_gromos.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class BondGromosOMP : public BondGromos, public ThrOMP {
+
+ public:
+  BondGromosOMP(class LAMMPS *lmp);
+  virtual void compute(int, int);
+
+ private:
+  template 
+  void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp
new file mode 100644
index 0000000000..21aed6c7c0
--- /dev/null
+++ b/src/USER-OMP/fix_neigh_history_omp.cpp
@@ -0,0 +1,603 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_neigh_history_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "force.h"
+#include "pair.h"
+#include "update.h"
+#include "memory.h"
+#include "modify.h"
+#include "error.h"
+
+#if defined(_OPENMP)
+#include 
+#endif
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{DEFAULT,NPARTNER,PERPARTNER}; // also set in fix neigh/history
+
+
+FixNeighHistoryOMP::FixNeighHistoryOMP(class LAMMPS *lmp,int narg,char **argv)
+  : FixNeighHistory(lmp,narg,argv) {
+
+}
+
+
+/* ----------------------------------------------------------------------
+   copy partner info from neighbor data structs (NDS) to atom arrays
+   should be called whenever NDS store current history info
+     and need to transfer the info to owned atoms
+   e.g. when atoms migrate to new procs, new neigh list built, or between runs
+     when atoms may be added or deleted (NDS becomes out-of-date)
+   the next post_neighbor() will put this info back into new NDS
+   called during run before atom exchanges, including for restart files
+   called at end of run via post_run()
+   do not call during setup of run (setup_pre_exchange)
+     b/c there is no guarantee of a current NDS (even on continued run)
+   if run command does a 2nd run with pre = no, then no neigh list
+     will be built, but old neigh list will still have the info
+   onesided and newton on and newton off versions
+------------------------------------------------------------------------- */
+// below is the pre_exchange() function from the parent class
+// void FixNeighHistory::pre_exchange()
+// {
+//  if (onesided) pre_exchange_onesided();
+//  else if (newton_pair) pre_exchange_newton();
+//  else pre_exchange_no_newton();
+//}
+
+/* ----------------------------------------------------------------------
+   onesided version for sphere contact with line/tri particles
+   neighbor list has I = sphere, J = line/tri
+   only store history info with spheres
+------------------------------------------------------------------------- */
+
+void FixNeighHistoryOMP::pre_exchange_onesided()
+{
+  const int nthreads = comm->nthreads;
+  const int nlocal = atom->nlocal;
+  maxpartner = 0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none)
+#endif
+  {
+
+#if defined(_OPENMP)
+    const int tid = omp_get_thread_num();
+#else
+    const int tid = 0;
+#endif
+
+    int i,j,ii,jj,m,n,inum,jnum;
+    int *ilist,*jlist,*numneigh,**firstneigh;
+    int *allflags;
+    double *allvalues,*onevalues;
+
+    // NOTE: all operations until very end are with:
+    //   nlocal_neigh <= current nlocal
+    // b/c previous neigh list was built with nlocal_neigh
+    // nlocal can be larger if other fixes added atoms at this pre_exchange()
+
+    // clear per-thread paged data structures
+
+    MyPage  &ipg = ipage_atom[tid];
+    MyPage  &dpg = dpage_atom[tid];
+    ipg.reset();
+    dpg.reset();
+
+    // each thread works on a fixed chunk of local and ghost atoms.
+    const int ldelta = 1 + nlocal_neigh/nthreads;
+    const int lfrom = tid*ldelta;
+    const int lmax = lfrom +ldelta;
+    const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax;
+
+    // 1st loop over neighbor list, I = sphere, J = tri
+    // only calculate npartner for each owned spheres
+
+    for (i = lfrom; i < lto; i++) npartner[i] = 0;
+
+    tagint *tag = atom->tag;
+    NeighList *list = pair->list;
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      allflags = firstflag[i];
+
+      for (jj = 0; jj < jnum; jj++)
+        if (allflags[jj]) 
+          if ((i >= lfrom) && (i < lto)) npartner[i]++;
+    }
+
+    // get page chunks to store atom IDs and shear history for my atoms
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      if ((i >= lfrom) && (i < lto)) {
+        n = npartner[i];
+        partner[i] = ipg.get(n);
+        valuepartner[i] = dpg.get(dnum*n);
+        if (partner[i] == NULL || valuepartner[i] == NULL)
+          error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
+      }
+    }
+
+    // 2nd loop over neighbor list
+    // store partner IDs and values for owned+ghost atoms
+    // re-zero npartner to use as counter
+
+    for (i = lfrom; i < lto; i++) npartner[i] = 0;
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      allflags = firstflag[i];
+      allvalues = firstvalue[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        if (allflags[jj]) {
+          onevalues = &allvalues[dnum*jj];
+          j = jlist[jj];
+          j &= NEIGHMASK;
+
+          if ((i >= lfrom) && (i < lto)) {
+            m = npartner[i]++;
+            partner[i][m] = tag[j];
+            memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes);
+          }
+        }
+      }
+    }
+
+    // set maxpartner = max # of partners of any owned atom
+    maxpartner = m = 0;
+    for (i = lfrom; i < lto; i++)
+      m = MAX(m,npartner[i]);
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    {
+      maxpartner = MAX(m,maxpartner);
+      comm->maxexchange_fix =MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+    }
+  }
+
+  // zero npartner values from previous nlocal_neigh to current nlocal
+  for (int i = nlocal_neigh; i < nlocal; ++i) npartner[i] = 0;
+}
+
+/* -------------------------------------------------------------------- */
+
+void FixNeighHistoryOMP::pre_exchange_newton()
+{
+  const int nthreads = comm->nthreads;
+  maxpartner = 0;
+  for (int i = 0; i < nall_neigh; i++) npartner[i] = 0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none)
+#endif
+  {
+
+#if defined(_OPENMP)
+    const int tid = omp_get_thread_num();
+#else
+    const int tid = 0;
+#endif
+
+    int i,j,ii,jj,m,n,inum,jnum;
+    int *ilist,*jlist,*numneigh,**firstneigh;
+    int *allflags;
+    double *allvalues,*onevalues,*jvalues;
+
+    MyPage  &ipg = ipage_atom[tid];
+    MyPage  &dpg = dpage_atom[tid];
+    ipg.reset();
+    dpg.reset();
+
+    // 1st loop over neighbor list
+    // calculate npartner for each owned+ghost atom
+
+    tagint *tag = atom->tag;
+
+    NeighList *list = pair->list;
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+
+    // each thread works on a fixed chunk of local and ghost atoms.
+    const int ldelta = 1 + nlocal_neigh/nthreads;
+    const int lfrom = tid*ldelta;
+    const int lmax = lfrom +ldelta;
+    const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax;
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      allflags = firstflag[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        if (allflags[jj]) {
+          if ((i >= lfrom) && (i < lto))
+            npartner[i]++;
+
+          j = jlist[jj];
+          j &= NEIGHMASK;
+          if ((j >= lfrom) && (j < lto))
+            npartner[j]++;
+        }
+      }
+    }
+#if defined(_OPENMP)    
+#pragma omp barrier
+    {;}
+
+    // perform reverse comm to augment owned npartner counts with ghost counts
+
+#pragma omp master
+#endif
+    {
+      commflag = NPARTNER;
+      comm->reverse_comm_fix(this,0);
+    }
+
+    // get page chunks to store atom IDs and shear history for my atoms
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      if ((i >= lfrom) && (i < lto)) {
+        n = npartner[i];
+        partner[i] = ipg.get(n);
+        valuepartner[i] = dpg.get(dnum*n);
+        if (partner[i] == NULL || valuepartner[i] == NULL)
+          error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
+      }
+    }
+
+#if defined(_OPENMP)
+#pragma omp master
+#endif
+    {
+      for (i = nlocal_neigh; i < nall_neigh; i++) {
+        n = npartner[i];
+        partner[i] = ipg.get(n);
+        valuepartner[i] = dpg.get(dnum*n);
+        if (partner[i] == NULL || valuepartner[i] == NULL) {
+          error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
+        }
+      }
+    }
+
+    // 2nd loop over neighbor list
+    // store partner IDs and values for owned+ghost atoms
+    // re-zero npartner to use as counter
+
+    for (i = lfrom; i < lto; i++) npartner[i] = 0;
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      allflags = firstflag[i];
+      allvalues = firstvalue[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        if (allflags[jj]) {
+          onevalues = &allvalues[dnum*jj];
+          j = jlist[jj];
+          j &= NEIGHMASK;
+
+          if ((i >= lfrom) && (i < lto)) {
+            m = npartner[i]++;
+            partner[i][m] = tag[j];
+            memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes);
+          }
+
+          if ((j >= lfrom) && (j < lto)) {
+            m = npartner[j]++;
+            partner[j][m] = tag[i];
+            jvalues = &valuepartner[j][dnum*m];
+            for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
+          }
+        }
+      }
+    }
+#if defined(_OPENMP)    
+#pragma omp barrier
+    {;}
+
+#pragma omp master
+#endif
+    {
+      // perform reverse comm to augment
+      // owned atom partner/valuepartner with ghost info
+      // use variable variant b/c size of packed data can be arbitrarily large
+      //   if many touching neighbors for large particle
+
+      commflag = PERPARTNER;
+      comm->reverse_comm_fix_variable(this);
+    }
+
+    // set maxpartner = max # of partners of any owned atom
+    m = 0;
+    for (i = lfrom; i < lto; i++)
+      m = MAX(m,npartner[i]);
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    {
+      maxpartner = MAX(m,maxpartner);
+      comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+    }
+  }
+
+  // zero npartner values from previous nlocal_neigh to current nlocal
+
+  int nlocal = atom->nlocal;
+  for (int i = nlocal_neigh; i < nlocal; i++) npartner[i] = 0;
+}
+
+/* -------------------------------------------------------------------- */
+
+void FixNeighHistoryOMP::pre_exchange_no_newton()
+{
+  const int nthreads = comm->nthreads;
+  maxpartner = 0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none)
+#endif
+  {
+
+#if defined(_OPENMP)
+    const int tid = omp_get_thread_num();
+#else
+    const int tid = 0;
+#endif
+
+    int i,j,ii,jj,m,n,inum,jnum;
+    int *ilist,*jlist,*numneigh,**firstneigh;
+    int *allflags;
+    double *allvalues,*onevalues,*jvalues;
+
+    MyPage  &ipg = ipage_atom[tid];
+    MyPage  &dpg = dpage_atom[tid];
+    ipg.reset();
+    dpg.reset();
+
+    // 1st loop over neighbor list
+    // calculate npartner for each owned atom
+
+    tagint *tag = atom->tag;
+
+    NeighList *list = pair->list;
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+
+    // each thread works on a fixed chunk of local and ghost atoms.
+    const int ldelta = 1 + nlocal_neigh/nthreads;
+    const int lfrom = tid*ldelta;
+    const int lmax = lfrom +ldelta;
+    const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax;
+
+    // zero npartners for all current atoms and
+    // clear page data structures for this thread
+
+    for (i = lfrom; i < lto; i++) npartner[i] = 0;
+
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      allflags = firstflag[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        if (allflags[jj]) {
+          if ((i >= lfrom) && (i < lto))
+            npartner[i]++;
+
+          j = jlist[jj];
+          j &= NEIGHMASK;
+          if ((j >= lfrom) && (j < lto))
+            npartner[j]++;
+        }
+      }
+    }
+
+    // get page chunks to store atom IDs and shear history for my atoms
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      if ((i >= lfrom) && (i < lto)) {
+        n = npartner[i];
+        partner[i] = ipg.get(n);
+        valuepartner[i] = dpg.get(dnum*n);
+        if (partner[i] == NULL || valuepartner[i] == NULL)
+          error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
+      }
+    }
+
+    // 2nd loop over neighbor list
+    // store partner IDs and values for owned+ghost atoms
+    // re-zero npartner to use as counter
+
+    for (i = lfrom; i < lto; i++) npartner[i] = 0;
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      allflags = firstflag[i];
+      allvalues = firstvalue[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        if (allflags[jj]) {
+          onevalues = &allvalues[dnum*jj];
+          j = jlist[jj];
+          j &= NEIGHMASK;
+
+          if ((i >= lfrom) && (i < lto)) {
+            m = npartner[i]++;
+            partner[i][m] = tag[j];
+            memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes);
+          }
+
+          if ((j >= lfrom) && (j < lto)) {
+            m = npartner[j]++;
+            partner[j][m] = tag[i];
+            jvalues = &valuepartner[j][dnum*m];
+            for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
+          }
+        }
+      }
+    }
+
+    // set maxpartner = max # of partners of any owned atom
+    m = 0;
+    for (i = lfrom; i < lto; i++)
+      m = MAX(m,npartner[i]);
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    {
+      maxpartner = MAX(m,maxpartner);
+      comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
+    }
+  }
+}
+
+/* -------------------------------------------------------------------- */
+
+void FixNeighHistoryOMP::post_neighbor()
+{
+  const int nthreads = comm->nthreads;
+  maxpartner = 0;
+  const int nlocal = atom->nlocal;
+  const int nall = nlocal + atom->nghost;
+  nlocal_neigh = nlocal;
+  nall_neigh = nall;
+
+  // realloc firstflag and firstvalue if needed
+
+  if (maxatom < nlocal) {
+    memory->sfree(firstflag);
+    memory->sfree(firstvalue);
+    maxatom = nall;
+    firstflag = (int **) 
+      memory->smalloc(maxatom*sizeof(int *),"neighbor_history:firstflag");
+    firstvalue = (double **) 
+      memory->smalloc(maxatom*sizeof(double *),"neighbor_history:firstvalue");
+  }
+
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none)
+#endif
+  {
+
+#if defined(_OPENMP)
+    const int tid = omp_get_thread_num();
+#else
+    const int tid = 0;
+#endif
+
+    int i,j,ii,jj,m,nn,np,inum,jnum,rflag;
+    tagint jtag;
+    int *ilist,*jlist,*numneigh,**firstneigh;
+    int *allflags;
+    double *allvalues;
+
+    MyPage  &ipg = ipage_neigh[tid];
+    MyPage  &dpg = dpage_neigh[tid];
+    ipg.reset();
+    dpg.reset();
+
+    // 1st loop over neighbor list
+    // calculate npartner for each owned atom
+
+    tagint *tag = atom->tag;
+
+    NeighList *list = pair->list;
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+
+    // each thread works on a fixed chunk of local and ghost atoms.
+    const int ldelta = 1 + inum/nthreads;
+    const int lfrom = tid*ldelta;
+    const int lmax = lfrom +ldelta;
+    const int lto = (lmax > inum) ? inum : lmax;
+
+    for (ii = lfrom; ii < lto; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      firstflag[i] = allflags = ipg.get(jnum);
+      firstvalue[i] = allvalues = dpg.get(jnum*dnum);
+      np = npartner[i];
+      nn = 0;
+
+      for (jj = 0; jj < jnum; jj++) {
+        j = jlist[jj];
+        rflag = sbmask(j);
+        j &= NEIGHMASK;
+        jlist[jj] = j;
+        
+        // rflag = 1 if r < radsum in npair_size() method
+        // preserve neigh history info if tag[j] is in old-neigh partner list
+        // this test could be more geometrically precise for two sphere/line/tri
+
+        if (rflag) {
+          jtag = tag[j];
+          for (m = 0; m < np; m++)
+            if (partner[i][m] == jtag) break;
+          if (m < np) {
+            allflags[jj] = 1;
+            memcpy(&allvalues[nn],&valuepartner[i][dnum*m],dnumbytes);
+          } else {
+            allflags[jj] = 0;
+            memcpy(&allvalues[nn],zeroes,dnumbytes);
+          }
+        } else {
+          allflags[jj] = 0;
+          memcpy(&allvalues[nn],zeroes,dnumbytes);
+        }
+        nn += dnum;
+      }
+    }
+  }
+}
diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/USER-OMP/fix_neigh_history_omp.h
new file mode 100644
index 0000000000..9cd97ce3da
--- /dev/null
+++ b/src/USER-OMP/fix_neigh_history_omp.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(NEIGH_HISTORY/omp,FixNeighHistoryOMP)
+
+#else
+
+#ifndef LMP_FIX_NEIGH_HISTORY_OMP_H
+#define LMP_FIX_NEIGH_HISTORY_OMP_H
+
+#include "fix_neigh_history.h"
+
+namespace LAMMPS_NS {
+
+class FixNeighHistoryOMP : public FixNeighHistory {
+
+ public:
+  FixNeighHistoryOMP(class LAMMPS *lmp, int narg, char **argv);
+  void pre_exchange_onesided();
+  void pre_exchange_newton();
+  void pre_exchange_no_newton();
+  void post_neighbor();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp
index 4457ab6592..d89c9627fe 100644
--- a/src/USER-OMP/fix_qeq_reax_omp.cpp
+++ b/src/USER-OMP/fix_qeq_reax_omp.cpp
@@ -703,7 +703,7 @@ void FixQEqReaxOMP::calculate_Q()
       q[i] = s[i] - u * t[i];
 
       // backup s & t
-      for (int k = 4; k > 0; --k) {
+      for (int k = nprev-1; k > 0; --k) {
         s_hist[i][k] = s_hist[i][k-1];
         t_hist[i][k] = t_hist[i][k-1];
       }
diff --git a/src/USER-OMP/fix_shear_history_omp.cpp b/src/USER-OMP/fix_shear_history_omp.cpp
deleted file mode 100644
index 4180e0af41..0000000000
--- a/src/USER-OMP/fix_shear_history_omp.cpp
+++ /dev/null
@@ -1,170 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include 
-#include 
-#include "fix_shear_history_omp.h"
-#include "atom.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "force.h"
-#include "pair.h"
-#include "update.h"
-#include "modify.h"
-#include "error.h"
-
-#if defined(_OPENMP)
-#include 
-#endif
-
-using namespace LAMMPS_NS;
-using namespace FixConst;
-
-/* ----------------------------------------------------------------------
-   copy shear partner info from neighbor lists to per-atom arrays
-   so it can be exchanged with those atoms
-------------------------------------------------------------------------- */
-
-void FixShearHistoryOMP::pre_exchange()
-{
-  const int nthreads = comm->nthreads;
-  maxtouch = 0;
-
-#if defined(_OPENMP)
-#pragma omp parallel default(none)
-#endif
-  {
-
-#if defined(_OPENMP)
-    const int tid = omp_get_thread_num();
-#else
-    const int tid = 0;
-#endif
-
-    int i,j,ii,jj,m,n,inum,jnum;
-    int *ilist,*jlist,*numneigh,**firstneigh;
-    int *touch,**firsttouch;
-    double *shear,*shearj,*allshear,**firstshear;
-
-    MyPage  &ipg = ipage[tid];
-    MyPage  &dpg = dpage[tid];
-    ipg.reset();
-    dpg.reset();
-
-    // 1st loop over neighbor list
-    // calculate nparter for each owned atom
-
-    tagint *tag = atom->tag;
-
-    NeighList *list = pair->list;
-    inum = list->inum;
-    ilist = list->ilist;
-    numneigh = list->numneigh;
-    firstneigh = list->firstneigh;
-    firsttouch = list->listhistory->firstneigh;
-    firstshear = list->listhistory->firstdouble;
-
-    int nlocal_neigh = 0;
-    if (inum) nlocal_neigh = ilist[inum-1] + 1;
-
-    // each thread works on a fixed chunk of local and ghost atoms.
-    const int ldelta = 1 + nlocal_neigh/nthreads;
-    const int lfrom = tid*ldelta;
-    const int lmax = lfrom +ldelta;
-    const int lto = (lmax > nlocal_neigh) ? nlocal_neigh : lmax;
-
-    // zero npartners for all current atoms and
-    // clear page data structures for this thread
-
-    for (i = lfrom; i < lto; i++) npartner[i] = 0;
-
-
-    for (ii = 0; ii < inum; ii++) {
-      i = ilist[ii];
-      jlist = firstneigh[i];
-      jnum = numneigh[i];
-      touch = firsttouch[i];
-
-      for (jj = 0; jj < jnum; jj++) {
-        if (touch[jj]) {
-          if ((i >= lfrom) && (i < lto))
-            npartner[i]++;
-
-          j = jlist[jj];
-          j &= NEIGHMASK;
-          if ((j >= lfrom) && (j < lto))
-            npartner[j]++;
-        }
-      }
-    }
-
-    // get page chunks to store atom IDs and shear history for my atoms
-
-    for (ii = 0; ii < inum; ii++) {
-      i = ilist[ii];
-      if ((i >= lfrom) && (i < lto)) {
-        n = npartner[i];
-        partner[i] = ipg.get(n);
-        shearpartner[i] = dpg.get(dnum*n);
-        if (partner[i] == NULL || shearpartner[i] == NULL)
-          error->one(FLERR,"Shear history overflow, boost neigh_modify one");
-      }
-    }
-
-    // 2nd loop over neighbor list
-    // store atom IDs and shear history for my atoms
-    // re-zero npartner to use as counter for all my atoms
-
-    for (i = lfrom; i < lto; i++) npartner[i] = 0;
-
-    for (ii = 0; ii < inum; ii++) {
-      i = ilist[ii];
-      jlist = firstneigh[i];
-      allshear = firstshear[i];
-      jnum = numneigh[i];
-      touch = firsttouch[i];
-
-      for (jj = 0; jj < jnum; jj++) {
-        if (touch[jj]) {
-          shear = &allshear[3*jj];
-          j = jlist[jj];
-          j &= NEIGHMASK;
-
-          if ((i >= lfrom) && (i < lto)) {
-            m = npartner[i]++;
-            partner[i][m] = tag[j];
-            memcpy(&shearpartner[i][dnum*m],shear,dnumbytes);
-          }
-
-          if ((j >= lfrom) && (j < lto)) {
-            m = npartner[j]++;
-            partner[j][m] = tag[i];
-            shearj = &shearpartner[j][dnum*m];
-            for (n = 0; n < dnum; n++) shearj[n] = -shear[n];
-          }
-        }
-      }
-    }
-
-    // set maxtouch = max # of partners of any owned atom
-    maxtouch = m = 0;
-    for (i = lfrom; i < lto; i++)
-      m = MAX(m,npartner[i]);
-
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
-    maxtouch = MAX(m,maxtouch);
-  }
-}
diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
index 45add87092..f094691b71 100644
--- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
@@ -45,12 +45,10 @@ void NPairHalfRespaBinNewtoffOmp::build(NeighList *list)
 
   NPAIR_OMP_INIT;
 
-  NeighList *listinner = list->listinner;
-  NeighList *listmiddle = list->listmiddle;
   const int respamiddle = list->respamiddle;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listinner,listmiddle)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
@@ -77,26 +75,26 @@ void NPairHalfRespaBinNewtoffOmp::build(NeighList *list)
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
 
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
 
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   if (respamiddle) {
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
   }
 
   // each thread has its own page allocator
   MyPage &ipage = list->ipage[tid];
-  MyPage &ipage_inner = listinner->ipage[tid];
+  MyPage &ipage_inner = list->ipage_inner[tid];
   ipage.reset();
   ipage_inner.reset();
 
   MyPage *ipage_middle;
   if (respamiddle) {
-    ipage_middle = listmiddle->ipage + tid;
+    ipage_middle = list->ipage_middle + tid;
     ipage_middle->reset();
   }
 
@@ -199,6 +197,6 @@ void NPairHalfRespaBinNewtoffOmp::build(NeighList *list)
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
-  listinner->inum = nlocal;
-  if (respamiddle) listmiddle->inum = nlocal;
+  list->inum_inner = nlocal;
+  if (respamiddle) list->inum_middle = nlocal;
 }
diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
index ee6b9b7501..de7ef5f7d5 100644
--- a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
@@ -44,12 +44,10 @@ void NPairHalfRespaBinNewtonOmp::build(NeighList *list)
 
   NPAIR_OMP_INIT;
 
-  NeighList *listinner = list->listinner;
-  NeighList *listmiddle = list->listmiddle;
   const int respamiddle = list->respamiddle;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listinner,listmiddle)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
@@ -76,26 +74,26 @@ void NPairHalfRespaBinNewtonOmp::build(NeighList *list)
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
 
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
 
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   if (respamiddle) {
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
   }
 
   // each thread has its own page allocator
   MyPage &ipage = list->ipage[tid];
-  MyPage &ipage_inner = listinner->ipage[tid];
+  MyPage &ipage_inner = list->ipage_inner[tid];
   ipage.reset();
   ipage_inner.reset();
 
   MyPage *ipage_middle;
   if (respamiddle) {
-    ipage_middle = listmiddle->ipage + tid;
+    ipage_middle = list->ipage_middle + tid;
     ipage_middle->reset();
   }
 
@@ -245,6 +243,6 @@ void NPairHalfRespaBinNewtonOmp::build(NeighList *list)
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
-  listinner->inum = nlocal;
-  if (respamiddle) listmiddle->inum = nlocal;
+  list->inum_inner = nlocal;
+  if (respamiddle) list->inum_middle = nlocal;
 }
diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
index fbb512ba64..f20d101bc9 100644
--- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
@@ -44,12 +44,10 @@ void NPairHalfRespaBinNewtonTriOmp::build(NeighList *list)
 
   NPAIR_OMP_INIT;
 
-  NeighList *listinner = list->listinner;
-  NeighList *listmiddle = list->listmiddle;
   const int respamiddle = list->respamiddle;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listinner,listmiddle)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
@@ -76,26 +74,26 @@ void NPairHalfRespaBinNewtonTriOmp::build(NeighList *list)
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
 
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
 
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   if (respamiddle) {
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
   }
 
   // each thread has its own page allocator
   MyPage &ipage = list->ipage[tid];
-  MyPage &ipage_inner = listinner->ipage[tid];
+  MyPage &ipage_inner = list->ipage_inner[tid];
   ipage.reset();
   ipage_inner.reset();
 
   MyPage *ipage_middle;
   if (respamiddle) {
-    ipage_middle = listmiddle->ipage + tid;
+    ipage_middle = list->ipage_middle + tid;
     ipage_middle->reset();
   }
 
@@ -206,6 +204,6 @@ void NPairHalfRespaBinNewtonTriOmp::build(NeighList *list)
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
-  listinner->inum = nlocal;
-  if (respamiddle) listmiddle->inum = nlocal;
+  list->inum_inner = nlocal;
+  if (respamiddle) list->inum_middle = nlocal;
 }
diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
index 5ee71bebad..0f726cdd7f 100644
--- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
@@ -46,12 +46,10 @@ void NPairHalfRespaNsqNewtoffOmp::build(NeighList *list)
 
   NPAIR_OMP_INIT;
 
-  NeighList *listinner = list->listinner;
-  NeighList *listmiddle = list->listmiddle;
   const int respamiddle = list->respamiddle;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listinner,listmiddle)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
@@ -80,26 +78,26 @@ void NPairHalfRespaNsqNewtoffOmp::build(NeighList *list)
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
 
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
 
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   if (respamiddle) {
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
   }
 
   // each thread has its own page allocator
   MyPage &ipage = list->ipage[tid];
-  MyPage &ipage_inner = listinner->ipage[tid];
+  MyPage &ipage_inner = list->ipage_inner[tid];
   ipage.reset();
   ipage_inner.reset();
 
   MyPage *ipage_middle;
   if (respamiddle) {
-    ipage_middle = listmiddle->ipage + tid;
+    ipage_middle = list->ipage_middle + tid;
     ipage_middle->reset();
   }
 
@@ -193,6 +191,6 @@ void NPairHalfRespaNsqNewtoffOmp::build(NeighList *list)
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
-  listinner->inum = nlocal;
-  if (respamiddle) listmiddle->inum = nlocal;
+  list->inum_inner = nlocal;
+  if (respamiddle) list->inum_middle = nlocal;
 }
diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
index 89cff732c9..2783e1255e 100644
--- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
@@ -47,12 +47,10 @@ void NPairHalfRespaNsqNewtonOmp::build(NeighList *list)
 
   NPAIR_OMP_INIT;
 
-  NeighList *listinner = list->listinner;
-  NeighList *listmiddle = list->listmiddle;
   const int respamiddle = list->respamiddle;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listinner,listmiddle)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
@@ -81,26 +79,26 @@ void NPairHalfRespaNsqNewtonOmp::build(NeighList *list)
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
 
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
 
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   if (respamiddle) {
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
   }
 
   // each thread has its own page allocator
   MyPage &ipage = list->ipage[tid];
-  MyPage &ipage_inner = listinner->ipage[tid];
+  MyPage &ipage_inner = list->ipage_inner[tid];
   ipage.reset();
   ipage_inner.reset();
 
   MyPage *ipage_middle;
   if (respamiddle) {
-    ipage_middle = listmiddle->ipage + tid;
+    ipage_middle = list->ipage_middle + tid;
     ipage_middle->reset();
   }
 
@@ -212,6 +210,6 @@ void NPairHalfRespaNsqNewtonOmp::build(NeighList *list)
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
-  listinner->inum = nlocal;
-  if (respamiddle) listmiddle->inum = nlocal;
+  list->inum_inner = nlocal;
+  if (respamiddle) list->inum_middle = nlocal;
 }
diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
index 120658b714..fc101a33d2 100644
--- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
@@ -18,9 +18,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -34,7 +31,6 @@ NPairHalfSizeBinNewtoffOmp::NPairHalfSizeBinNewtoffOmp(LAMMPS *lmp) :
 /* ----------------------------------------------------------------------
    size particles
    binned neighbor list construction with partial Newton's 3rd law
-   shear history must be accounted for when a neighbor pair is added
    each owned atom i checks own bin and surrounding bins in non-Newton stencil
    pair stored once if i,j are both owned and i < j
    pair stored by me if j is ghost (also stored by proc owning j)
@@ -43,36 +39,25 @@ NPairHalfSizeBinNewtoffOmp::NPairHalfSizeBinNewtoffOmp(LAMMPS *lmp) :
 void NPairHalfSizeBinNewtoffOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
-
-  FixShearHistory * const fix_history = (FixShearHistory *) list->fix_history;
-  NeighList * listhistory = list->listhistory;
+  const int history = list->history;
+  const int mask_history = 3 << SBBITS;
 
   NPAIR_OMP_INIT;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listhistory)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,k,m,n,nn,ibin,dnum,dnumbytes;
+  int i,j,k,n,ibin;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
+  int *neighptr;
 
   // loop over each atom, storing neighbors
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
@@ -85,29 +70,10 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list)
   MyPage &ipage = list->ipage[tid];
   ipage.reset();
 
-  if (fix_history) {
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage+tid;
-    dpage_shear = listhistory->dpage+tid;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
-
   for (i = ifrom; i < ito; i++) {
 
     n = 0;
     neighptr = ipage.vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -133,29 +99,10 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list)
         cutsq = (radsum+skin) * (radsum+skin);
 
         if (rsq <= cutsq) {
-          neighptr[n] = j;
-
-          if (fix_history) {
-            if (rsq < radsum*radsum) {
-              for (m = 0; m < npartner[i]; m++)
-                if (partner[i][m] == tag[j]) break;
-              if (m < npartner[i]) {
-                touchptr[n] = 1;
-                memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-                nn += dnum;
-              } else {
-                touchptr[n] = 0;
-                memcpy(&shearptr[nn],zeroes,dnumbytes);
-                nn += dnum;
-              }
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          }
-
-          n++;
+          if (history && rsq < radsum*radsum)
+            neighptr[n++] = j ^ mask_history;
+          else
+            neighptr[n++] = j;
         }
       }
     }
@@ -166,13 +113,6 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list)
     ipage.vgot(n);
     if (ipage.status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
index cf0c6d20fe..1f0dca79ac 100644
--- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp
@@ -18,9 +18,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -34,7 +31,6 @@ NPairHalfSizeBinNewtonOmp::NPairHalfSizeBinNewtonOmp(LAMMPS *lmp) :
 /* ----------------------------------------------------------------------
    size particles
    binned neighbor list construction with full Newton's 3rd law
-   shear history must be accounted for when a neighbor pair is added
    each owned atom i checks its own bin and other bins in Newton stencil
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
@@ -42,40 +38,23 @@ NPairHalfSizeBinNewtonOmp::NPairHalfSizeBinNewtonOmp(LAMMPS *lmp) :
 void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
-
-  FixShearHistory * const fix_history = (FixShearHistory *) list->fix_history;
-  NeighList * listhistory = list->listhistory;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-  }
+  const int history = list->history;
+  const int mask_history = 3 << SBBITS;
 
   NPAIR_OMP_INIT;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listhistory)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,k,m,n,nn,ibin,dnum,dnumbytes;
+  int i,j,k,n,ibin;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-
-  // loop over each atom, storing neighbors
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
@@ -88,29 +67,10 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
   MyPage &ipage = list->ipage[tid];
   ipage.reset();
 
-  if (fix_history) {
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage+tid;
-    dpage_shear = listhistory->dpage+tid;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
-
   for (i = ifrom; i < ito; i++) {
 
     n = 0;
     neighptr = ipage.vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -140,29 +100,10 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
       cutsq = (radsum+skin) * (radsum+skin);
 
       if (rsq <= cutsq) {
-        neighptr[n] = j;
-
-        if (fix_history) {
-          if (rsq < radsum*radsum) {
-            for (m = 0; m < npartner[i]; m++)
-              if (partner[i][m] == tag[j]) break;
-            if (m < npartner[i]) {
-              touchptr[n] = 1;
-              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-              nn += dnum;
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          } else {
-            touchptr[n] = 0;
-            memcpy(&shearptr[nn],zeroes,dnumbytes);
-            nn += dnum;
-          }
-        }
-
-        n++;
+        if (history && rsq < radsum*radsum)
+          neighptr[n++] = j ^ mask_history;
+        else
+          neighptr[n++] = j;
       }
     }
 
@@ -181,29 +122,10 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
         cutsq = (radsum+skin) * (radsum+skin);
 
         if (rsq <= cutsq) {
-          neighptr[n] = j;
-
-          if (fix_history) {
-            if (rsq < radsum*radsum) {
-              for (m = 0; m < npartner[i]; m++)
-                if (partner[i][m] == tag[j]) break;
-              if (m < npartner[i]) {
-                touchptr[n] = 1;
-                memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-                nn += dnum;
-              } else {
-                touchptr[n] = 0;
-                memcpy(&shearptr[nn],zeroes,dnumbytes);
-                nn += dnum;
-              }
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          }
-
-          n++;
+          if (history && rsq < radsum*radsum)
+            neighptr[n++] = j ^ mask_history;
+          else
+            neighptr[n++] = j;
         }
       }
     }
@@ -214,13 +136,6 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
     ipage.vgot(n);
     if (ipage.status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
index da04eebd1e..b02bfa345e 100644
--- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
+++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
@@ -17,8 +17,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -32,7 +30,6 @@ NPairHalfSizeBinNewtonTriOmp::NPairHalfSizeBinNewtonTriOmp(LAMMPS *lmp) :
 /* ----------------------------------------------------------------------
    size particles
    binned neighbor list construction with Newton's 3rd law for triclinic
-   no shear history is allowed for this option
    each owned atom i checks its own bin and other bins in triclinic stencil
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
@@ -40,6 +37,8 @@ NPairHalfSizeBinNewtonTriOmp::NPairHalfSizeBinNewtonTriOmp(LAMMPS *lmp) :
 void NPairHalfSizeBinNewtonTriOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
+  const int history = list->history;
+  const int mask_history = 3 << SBBITS;
 
   NPAIR_OMP_INIT;
 #if defined(_OPENMP)
@@ -105,7 +104,12 @@ void NPairHalfSizeBinNewtonTriOmp::build(NeighList *list)
         radsum = radi + radius[j];
         cutsq = (radsum+skin) * (radsum+skin);
 
-        if (rsq <= cutsq) neighptr[n++] = j;
+        if (rsq <= cutsq) {
+          if (history && rsq < radsum*radsum)
+            neighptr[n++] = j ^ mask_history;
+          else
+            neighptr[n++] = j;
+        }
       }
     }
 
diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
index f898ec3828..1615effad3 100644
--- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
+++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
@@ -19,9 +19,6 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "group.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -44,38 +41,23 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int bitmask = (includegroup) ? group->bitmask[includegroup] : 0;
-
-  FixShearHistory * const fix_history = (FixShearHistory *) list->fix_history;
-  NeighList * listhistory = list->listhistory;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-  }
+  const int history = list->history;
+  const int mask_history = 3 << SBBITS;
 
   NPAIR_OMP_INIT;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listhistory)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,m,n,nn,dnum,dnumbytes;
+  int i,j,n;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
@@ -89,29 +71,10 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list)
   MyPage &ipage = list->ipage[tid];
   ipage.reset();
 
-  if (fix_history) {
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage+tid;
-    dpage_shear = listhistory->dpage+tid;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
-
   for (i = ifrom; i < ito; i++) {
 
     n = 0;
     neighptr = ipage.vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -132,29 +95,10 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list)
       cutsq = (radsum+skin) * (radsum+skin);
 
       if (rsq <= cutsq) {
-        neighptr[n] = j;
-
-        if (fix_history) {
-          if (rsq < radsum*radsum) {
-            for (m = 0; m < npartner[i]; m++)
-              if (partner[i][m] == tag[j]) break;
-            if (m < npartner[i]) {
-              touchptr[n] = 1;
-              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-              nn += dnum;
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          } else {
-            touchptr[n] = 0;
-            memcpy(&shearptr[nn],zeroes,dnumbytes);
-            nn += dnum;
-          }
-        }
-
-        n++;
+        if (history && rsq < radsum*radsum)
+          neighptr[n++] = j ^ mask_history;
+        else
+          neighptr[n++] = j;
       }
     }
 
@@ -164,13 +108,6 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list)
     ipage.vgot(n);
     if (ipage.status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
index a7caac372a..e5de57aa51 100644
--- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
+++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
@@ -19,9 +19,6 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "group.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -45,34 +42,20 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list)
 {
   const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
   const int bitmask = (includegroup) ? group->bitmask[includegroup] : 0;;
-
-  FixShearHistory * const fix_history = (FixShearHistory *) list->fix_history;
-  NeighList * listhistory = list->listhistory;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal+atom->nghost;
-  }
+  const int history = list->history;
+  const int mask_history = 3 << SBBITS;
 
   NPAIR_OMP_INIT;
 
 #if defined(_OPENMP)
-#pragma omp parallel default(none) shared(list,listhistory)
+#pragma omp parallel default(none) shared(list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,m,n,nn,itag,jtag,dnum,dnumbytes;
+  int i,j,n,itag,jtag;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
@@ -90,29 +73,10 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list)
   MyPage &ipage = list->ipage[tid];
   ipage.reset();
 
-  if (fix_history) {
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage+tid;
-    dpage_shear = listhistory->dpage+tid;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
-
   for (i = ifrom; i < ito; i++) {
 
     n = 0;
     neighptr = ipage.vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     itag = tag[i];
     xtmp = x[i][0];
@@ -150,29 +114,10 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list)
       cutsq = (radsum+skin) * (radsum+skin);
 
       if (rsq <= cutsq) {
-        neighptr[n] = j;
-
-        if (fix_history) {
-          if (rsq < radsum*radsum) {
-            for (m = 0; m < npartner[i]; m++)
-              if (partner[i][m] == tag[j]) break;
-            if (m < npartner[i]) {
-              touchptr[n] = 1;
-              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-              nn += dnum;
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          } else {
-            touchptr[n] = 0;
-            memcpy(&shearptr[nn],zeroes,dnumbytes);
-            nn += dnum;
-          }
-        }
-
-        n++;
+        if (history && rsq < radsum*radsum)
+          neighptr[n++] = j ^ mask_history;
+        else
+          neighptr[n++] = j;
       }
     }
 
@@ -183,12 +128,6 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list)
     if (ipage.status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
 
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
   NPAIR_OMP_CLOSE;
   list->inum = nlocal;
diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp
index 87f9e2e321..f996372409 100644
--- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp
+++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp
@@ -319,7 +319,7 @@ void PairBuckLongCoulLongOMP::compute_inner()
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listinner->inum;
+  const int inum = list->inum_inner;
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
 #endif
@@ -343,7 +343,7 @@ void PairBuckLongCoulLongOMP::compute_middle()
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listmiddle->inum;
+  const int inum = list->inum_middle;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
@@ -373,7 +373,7 @@ void PairBuckLongCoulLongOMP::compute_outer(int eflag, int vflag)
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listouter->inum;
+  const int inum = list->inum;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none) shared(eflag,vflag)
@@ -811,7 +811,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t
   const double *x0 = x[0];
   double *f0 = f[0], *fi = 0;
 
-  int *ilist = listinner->ilist;
+  int *ilist = list->ilist_inner;
 
   const int newton_pair = force->newton_pair;
 
@@ -835,7 +835,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
     cut_bucksqi = cut_bucksq[typei = type[i]];
     buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];
-    jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];
 
     for (; jneighilist;
+  int *ilist = list->ilist_middle;
 
   const int newton_pair = force->newton_pair;
 
@@ -932,7 +932,7 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
     cut_bucksqi = cut_bucksq[typei = type[i]];
     buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];
-    jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];
 
     for (; jneighilist;
+  int *ilist = list->ilist;
 
   int i, j, ii;
   int *jneigh, *jneighn, typei, typej, ni, respa_flag;
@@ -1035,7 +1035,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t
     buckai = buck_a[typei]; buckci = buck_c[typei]; rhoinvi = rhoinv[typei];
     cutsqi = cutsq[typei]; cut_bucksqi = cut_bucksq[typei];
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
-    jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
+    jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
 
     for (; jneigh
 #include "pair_gran_hertz_history_omp.h"
+#include "fix_neigh_history.h"
 #include "atom.h"
 #include "comm.h"
 #include "fix.h"
@@ -134,8 +135,8 @@ void PairGranHertzHistoryOMP::eval(int iifrom, int iito, ThrData * const thr)
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = list->listhistory->firstneigh;
-  firstshear = list->listhistory->firstdouble;
+  firsttouch = fix_history->firstflag;
+  firstshear = fix_history->firstvalue;
 
   // loop over neighbors of my atoms
 
diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp
index e507a63f7c..2e7d55aff0 100644
--- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp
+++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp
@@ -14,6 +14,7 @@
 
 #include 
 #include "pair_gran_hooke_history_omp.h"
+#include "fix_neigh_history.h"
 #include "atom.h"
 #include "comm.h"
 #include "fix.h"
@@ -137,8 +138,8 @@ void PairGranHookeHistoryOMP::eval(int iifrom, int iito, ThrData * const thr)
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = listhistory->firstneigh;
-  firstshear = listhistory->firstdouble;
+  firsttouch = fix_history->firstflag;
+  firstshear = fix_history->firstvalue;
 
   // loop over neighbors of my atoms
 
diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp
new file mode 100644
index 0000000000..51574b2ee7
--- /dev/null
+++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp
@@ -0,0 +1,204 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include "pair_lj_cut_coul_wolf_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+#include "math_const.h"
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolfOMP::PairLJCutCoulWolfOMP(LAMMPS *lmp) :
+  PairLJCutCoulWolf(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulWolfOMP::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairLJCutCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const double * _noalias const q = atom->q;
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double * _noalias const special_coul = force->special_coul;
+  const double * _noalias const special_lj = force->special_lj;
+  const double qqrd2e = force->qqrd2e;
+  double fxtmp,fytmp,fztmp;
+
+  // self and shifted Coulombic energy
+
+  e_self = v_sh = 0.0;
+  const double e_shift = erfc(alf*cut_coul)/cut_coul;
+  const double f_shift = -(e_shift+ 2.0*alf/MY_PIS
+                           * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    qitmp = q[i];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    if (EFLAG) {
+      e_self = -(e_shift/2.0 + alf/MY_PIS) * qitmp*qitmp*qqrd2e;
+      ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr);
+    }
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          prefactor = qqrd2e*qitmp*q[j]/r;
+          erfcc = erfc(alf*r);
+          erfcd = exp(-alf*alf*r*r);
+          v_sh = (erfcc - e_shift*r) * prefactor;
+          dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+          forcecoul = dvdrr*rsq*prefactor;
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+        } else forcelj = 0.0;
+
+        fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+
+        fxtmp += delx*fpair;
+        fytmp += dely*fpair;
+        fztmp += delz*fpair;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= delx*fpair;
+          f[j].y -= dely*fpair;
+          f[j].z -= delz*fpair;
+        }
+
+        if (EFLAG) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+                    offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+
+          if (rsq < cut_coulsq) {
+            ecoul = v_sh;
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+        }
+
+        if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
+                                 evdwl,ecoul,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulWolfOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairLJCutCoulWolf::memory_usage();
+
+  return bytes;
+}
diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h
new file mode 100644
index 0000000000..4e56808c7b
--- /dev/null
+++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
+#define LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H
+
+#include "pair_lj_cut_coul_wolf.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCutCoulWolfOMP : public PairLJCutCoulWolf, public ThrOMP {
+
+ public:
+  PairLJCutCoulWolfOMP(class LAMMPS *);
+
+  virtual void compute(int, int);
+  virtual double memory_usage();
+
+ private:
+  template 
+  void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
index 85c7e44f8c..110b8917cf 100644
--- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
@@ -29,6 +29,7 @@
 #include "math_const.h"
 #include "error.h"
 #include "suffix.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp
index 28d4f229c8..c0c87e7481 100644
--- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp
@@ -317,7 +317,7 @@ void PairLJLongCoulLongOMP::compute_inner()
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listinner->inum;
+  const int inum = list->inum_inner;
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
 #endif
@@ -341,7 +341,7 @@ void PairLJLongCoulLongOMP::compute_middle()
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listmiddle->inum;
+  const int inum = list->inum_middle;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
@@ -371,7 +371,7 @@ void PairLJLongCoulLongOMP::compute_outer(int eflag, int vflag)
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listouter->inum;
+  const int inum = list->inum;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none) shared(eflag,vflag)
@@ -805,7 +805,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr
   const double *x0 = x[0];
   double *f0 = f[0], *fi = 0;
 
-  int *ilist = listinner->ilist;
+  int *ilist = list->ilist_inner;
 
   const int newton_pair = force->newton_pair;
 
@@ -828,7 +828,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
     cut_ljsqi = cut_ljsq[typei = type[i]];
     lj1i = lj1[typei]; lj2i = lj2[typei];
-    jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];
     for (; jneighilist;
+  int *ilist = list->ilist_middle;
 
   const int newton_pair = force->newton_pair;
 
@@ -925,7 +925,7 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
     cut_ljsqi = cut_ljsq[typei = type[i]];
     lj1i = lj1[typei]; lj2i = lj2[typei];
-    jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i];
+    jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];
 
     for (; jneighilist;
+  int *ilist = list->ilist;
 
   int i, j, ii;
   int *jneigh, *jneighn, typei, typej, ni, respa_flag;
@@ -1027,7 +1027,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr
     lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
     cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
     memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
-    jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
+    jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
 
     for (; jneighnthreads;
-  const int inum = listinner->inum;
+  const int inum = list->inum_inner;
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
 #endif
@@ -403,7 +403,7 @@ void PairLJLongTIP4PLongOMP::compute_middle()
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
-  const int inum = listmiddle->inum;
+  const int inum = list->inum_middle;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
@@ -457,7 +457,7 @@ void PairLJLongTIP4PLongOMP::compute_outer(int eflag, int vflag)
   }
 
   const int nthreads = comm->nthreads;
-  const int inum = listouter->inum;
+  const int inum = list->inum;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none) shared(eflag,vflag)
@@ -1126,9 +1126,9 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
 
   double *lj1i, *lj2i;
 
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   // loop over neighbors of my atoms
 
@@ -1388,9 +1388,9 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
   int ni;
   double *lj1i, *lj2i;
 
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   // loop over neighbors of my atoms
 
@@ -1656,9 +1656,9 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
 
   double fxtmp,fytmp,fztmp;
 
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   // loop over neighbors of my atoms
 
@@ -1700,6 +1700,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
     jnum = numneigh[i];
     offseti = offset[itype];
     lj1i = lj1[itype]; lj2i = lj2[itype]; lj3i = lj3[itype]; lj4i = lj4[itype];
+    fxtmp = fytmp = fztmp = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
index 7ac8952b1e..d4448ad868 100644
--- a/src/USER-OMP/pair_reaxc_omp.cpp
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -351,7 +351,10 @@ void PairReaxCOMP::init_style( )
   neighbor->requests[irequest]->newton = 2;
   neighbor->requests[irequest]->ghost = 1;
 
-  cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
+  cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
+  if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
+    error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
+                   "increased neighbor list skin.");
 
   for( int i = 0; i < LIST_N; ++i )
     lists[i].allocated = 0;
diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp
index f5c08741ce..f53778d1a1 100644
--- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp
+++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp
@@ -205,18 +205,24 @@ void PairTersoffZBLOMP::read_file(char *file)
     params[nparams].powermint = int(params[nparams].powerm);
 
     if (
-        params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
-        params[nparams].d < 0.0 || params[nparams].powern < 0.0 ||
-        params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
-        params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
+        params[nparams].c < 0.0 ||
+        params[nparams].d < 0.0 ||
+        params[nparams].powern < 0.0 ||
+        params[nparams].beta < 0.0 ||
+        params[nparams].lam2 < 0.0 ||
+        params[nparams].bigb < 0.0 ||
+        params[nparams].bigr < 0.0 ||
         params[nparams].bigd < 0.0 ||
         params[nparams].bigd > params[nparams].bigr ||
-        params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
+        params[nparams].biga < 0.0 ||
         params[nparams].powerm - params[nparams].powermint != 0.0 ||
-        (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
+        (params[nparams].powermint != 3 &&
+         params[nparams].powermint != 1) ||
         params[nparams].gamma < 0.0 ||
-        params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 ||
-        params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0)
+        params[nparams].Z_i < 1.0 ||
+        params[nparams].Z_j < 1.0 ||
+        params[nparams].ZBLcut < 0.0 ||
+        params[nparams].ZBLexpscale < 0.0)
       error->all(FLERR,"Illegal Tersoff parameter");
 
     nparams++;
diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp
new file mode 100644
index 0000000000..b2e2cd29ee
--- /dev/null
+++ b/src/USER-OMP/pair_ufm_omp.cpp
@@ -0,0 +1,159 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author:
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#include 
+#include "pair_ufm_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairUFMOMP::PairUFMOMP(LAMMPS *lmp) :
+  PairUFM(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairUFMOMP::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template 
+void PairUFMOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,expuf,factor;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double * _noalias const special_lj = force->special_lj;
+  double fxtmp,fytmp,fztmp;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        expuf = exp(- rsq * uf2[itype][jtype]);
+        fpair = factor * scale[itype][jtype] * uf1[itype][jtype] * expuf /(1.0 - expuf);
+
+        fxtmp += delx*fpair;
+        fytmp += dely*fpair;
+        fztmp += delz*fpair;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= delx*fpair;
+          f[j].y -= dely*fpair;
+          f[j].z -= delz*fpair;
+        }
+
+        if (EFLAG) {
+          evdwl = -uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype];
+          evdwl *= factor;
+        }
+
+        if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
+                                 evdwl,0.0,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairUFMOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairUFM::memory_usage();
+
+  return bytes;
+}
diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h
new file mode 100644
index 0000000000..2a01da15d0
--- /dev/null
+++ b/src/USER-OMP/pair_ufm_omp.h
@@ -0,0 +1,50 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author:
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(ufm/omp,PairUFMOMP)
+
+#else
+
+#ifndef LMP_PAIR_UFM_OMP_H
+#define LMP_PAIR_UFM_OMP_H
+
+#include "pair_ufm.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairUFMOMP : public PairUFM, public ThrOMP {
+
+ public:
+  PairUFMOMP(class LAMMPS *);
+
+  virtual void compute(int, int);
+  virtual double memory_usage();
+
+ private:
+  template 
+  void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 6fec7a7e4d..321d104b00 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -601,44 +601,17 @@ void Compute_ForcesOMP( reax_system *system, control_params *control,
   MPI_Comm comm = mpi_data->world;
 
   // Init Forces
-#if defined(LOG_PERFORMANCE)
-  double t_start = 0;
-  if( system->my_rank == MASTER_NODE )
-    t_start = Get_Time( );
-#endif
-
   Init_Forces_noQEq_OMP( system, control, data, workspace,
-			 lists, out_control, comm );
-
-#if defined(LOG_PERFORMANCE)
-  //MPI_Barrier( comm );
-  if( system->my_rank == MASTER_NODE )
-    Update_Timing_Info( &t_start, &(data->timing.init_forces) );
-#endif
+                      lists, out_control, comm );
 
   // Bonded Interactions
   Compute_Bonded_ForcesOMP( system, control, data, workspace,
                          lists, out_control, mpi_data->world );
 
-#if defined(LOG_PERFORMANCE)
-  if( system->my_rank == MASTER_NODE )
-    Update_Timing_Info( &t_start, &(data->timing.bonded) );
-#endif
-
   // Nonbonded Interactions
   Compute_NonBonded_ForcesOMP( system, control, data, workspace,
                             lists, out_control, mpi_data->world );
 
-#if defined(LOG_PERFORMANCE)
-  if( system->my_rank == MASTER_NODE )
-    Update_Timing_Info( &t_start, &(data->timing.nonb) );
-#endif
-
   // Total Force
   Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data );
-
-#if defined(LOG_PERFORMANCE)
-  if( system->my_rank == MASTER_NODE )
-    Update_Timing_Info( &t_start, &(data->timing.bonded) );
-#endif
 }
diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp
index 738538a209..e596caab81 100644
--- a/src/USER-OMP/respa_omp.cpp
+++ b/src/USER-OMP/respa_omp.cpp
@@ -67,24 +67,26 @@ void RespaOMP::init()
    setup before run
 ------------------------------------------------------------------------- */
 
-void RespaOMP::setup()
+void RespaOMP::setup(int flag)
 {
   if (comm->me == 0 && screen) {
     fprintf(screen,"Setting up r-RESPA/omp run ...\n");
-    fprintf(screen,"  Unit style    : %s\n", update->unit_style);
-    fprintf(screen,"  Current step  : " BIGINT_FORMAT "\n", update->ntimestep);
-    fprintf(screen,"  Time steps    :");
-    for (int ilevel=0; ilevel < nlevels; ++ilevel)
-      fprintf(screen," %d:%g",ilevel+1, step[ilevel]);
-    fprintf(screen,"\n  r-RESPA fixes :");
-    for (int l=0; l < modify->n_post_force_respa; ++l) {
-      Fix *f = modify->fix[modify->list_post_force_respa[l]];
-      if (f->respa_level >= 0)
-        fprintf(screen," %d:%s[%s]",
-                MIN(f->respa_level+1,nlevels),f->style,f->id);
+    if (flag) {
+      fprintf(screen,"  Unit style    : %s\n", update->unit_style);
+      fprintf(screen,"  Current step  : " BIGINT_FORMAT "\n", update->ntimestep);
+      fprintf(screen,"  Time steps    :");
+      for (int ilevel=0; ilevel < nlevels; ++ilevel)
+        fprintf(screen," %d:%g",ilevel+1, step[ilevel]);
+      fprintf(screen,"\n  r-RESPA fixes :");
+      for (int l=0; l < modify->n_post_force_respa; ++l) {
+        Fix *f = modify->fix[modify->list_post_force_respa[l]];
+        if (f->respa_level >= 0)
+          fprintf(screen," %d:%s[%s]",
+                  MIN(f->respa_level+1,nlevels),f->style,f->id);
+      }
+      fprintf(screen,"\n");
+      timer->print_timeout(screen);
     }
-    fprintf(screen,"\n");
-    timer->print_timeout(screen);
   }
 
   update->setupflag = 1;
@@ -107,7 +109,8 @@ void RespaOMP::setup()
   domain->image_check();
   domain->box_too_small_check();
   modify->setup_pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
+  modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
   // compute all forces
@@ -199,7 +202,8 @@ void RespaOMP::setup_minimal(int flag)
     domain->image_check();
     domain->box_too_small_check();
     modify->setup_pre_neighbor();
-    neighbor->build();
+    neighbor->build(1);
+    modify->setup_post_neighbor();
     neighbor->ncalls = 0;
   }
 
@@ -309,8 +313,12 @@ void RespaOMP::recurse(int ilevel)
           modify->pre_neighbor();
           timer->stamp(Timer::MODIFY);
         }
-        neighbor->build();
+        neighbor->build(1);
         timer->stamp(Timer::NEIGH);
+        if (modify->n_post_neighbor) {
+          modify->post_neighbor();
+          timer->stamp(Timer::MODIFY);
+        }
       } else if (ilevel == 0) {
         timer->stamp();
         comm->forward_comm();
diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h
index 89ddbe78af..dc01e3dc5b 100644
--- a/src/USER-OMP/respa_omp.h
+++ b/src/USER-OMP/respa_omp.h
@@ -30,7 +30,7 @@ class RespaOMP : public Respa, public ThrOMP {
   RespaOMP(class LAMMPS *, int, char **);
   virtual ~RespaOMP() {}
   virtual void init();
-  virtual void setup();
+  virtual void setup(int);
   virtual void setup_minimal(int);
 
  protected:
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index 9d165f3fd3..a79c5edd07 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -95,7 +95,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
   pack_flag = 0;
   s = NULL;
   t = NULL;
-  nprev = 5;
+  nprev = 4;
 
   Hdia_inv = NULL;
   b_s = NULL;
@@ -428,7 +428,7 @@ void FixQEqReax::init_taper()
   Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
   Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
   Tap[1] = 140.0 * swa3 * swb3 / d7;
-  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
+  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
             7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
 }
 
@@ -817,7 +817,7 @@ void FixQEqReax::calculate_Q()
       q[i] = s[i] - u * t[i];
 
       /* backup s & t */
-      for (k = 4; k > 0; --k) {
+      for (k = nprev-1; k > 0; --k) {
         s_hist[i][k] = s_hist[i][k-1];
         t_hist[i][k] = t_hist[i][k-1];
       }
diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h
index 19efcd2b03..96a174b908 100644
--- a/src/USER-REAXC/fix_qeq_reax.h
+++ b/src/USER-REAXC/fix_qeq_reax.h
@@ -122,15 +122,15 @@ class FixQEqReax : public Fix {
   //int GMRES(double*,double*);
   virtual void sparse_matvec(sparse_matrix*,double*,double*);
 
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
-  double memory_usage();
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
+  virtual int pack_forward_comm(int, int *, double *, int, int *);
+  virtual void unpack_forward_comm(int, int, double *);
+  virtual int pack_reverse_comm(int, int, double *);
+  virtual void unpack_reverse_comm(int, int *, double *);
+  virtual double memory_usage();
+  virtual void grow_arrays(int);
+  virtual void copy_arrays(int, int, int);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(int, double *);
 
   virtual double parallel_norm( double*, int );
   virtual double parallel_dot( double*, double*, int );
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 0f4bd49cc8..626e965667 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -387,8 +387,11 @@ void PairReaxC::init_style( )
   neighbor->requests[irequest]->newton = 2;
   neighbor->requests[irequest]->ghost = 1;
 
-  cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
-
+  cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
+  if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
+    error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
+		   "increased neighbor list skin.");
+		   
   for( int i = 0; i < LIST_N; ++i )
     lists[i].allocated = 0;
 
@@ -697,7 +700,7 @@ int PairReaxC::write_reax_lists()
   int itr_i, itr_j, i, j;
   int num_nbrs;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double d_sqr;
+  double d_sqr, cutoff_sqr;
   rvec dvec;
   double *dist, **x;
   reax_list *far_nbrs;
@@ -712,6 +715,7 @@ int PairReaxC::write_reax_lists()
   far_list = far_nbrs->select.far_nbr_list;
 
   num_nbrs = 0;
+  int inum = list->inum;
   dist = (double*) calloc( system->N, sizeof(double) );
 
   int numall = list->inum + list->gnum;
@@ -721,12 +725,17 @@ int PairReaxC::write_reax_lists()
     jlist = firstneigh[i];
     Set_Start_Index( i, num_nbrs, far_nbrs );
 
+    if (i < inum)
+      cutoff_sqr = control->nonb_cut*control->nonb_cut;
+    else
+      cutoff_sqr = control->bond_cut*control->bond_cut;
+
     for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){
       j = jlist[itr_j];
       j &= NEIGHMASK;
       get_distance( x[j], x[i], &d_sqr, &dvec );
 
-      if( d_sqr <= (control->nonb_cut*control->nonb_cut) ){
+      if( d_sqr <= (cutoff_sqr) ){
         dist[j] = sqrt( d_sqr );
         set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
         ++num_nbrs;
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index b11cdd2fbc..4af21284f2 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -113,7 +113,7 @@ void Init_Taper( control_params *control,  storage *workspace, MPI_Comm comm )
   workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
   workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
   workspace->Tap[1] = 140.0 * swa3 * swb3 / d7;
-  workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
+  workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
                      7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
 }
 
diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp
index 2a0d65b642..d2d72a855a 100644
--- a/src/USER-SMD/atom_vec_smd.cpp
+++ b/src/USER-SMD/atom_vec_smd.cpp
@@ -1099,7 +1099,7 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) {
  ------------------------------------------------------------------------- */
 
 int AtomVecSMD::data_atom_hybrid(int nlocal, char **values) {
-	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
+	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style smd");
 	return -1;
 }
 
@@ -1121,7 +1121,7 @@ void AtomVecSMD::data_vel(int m, char **values) {
  ------------------------------------------------------------------------- */
 
 int AtomVecSMD::data_vel_hybrid(int m, char **values) {
-	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
+	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style smd");
 	return 0;
 }
 
@@ -1143,10 +1143,14 @@ void AtomVecSMD::pack_data(double **buf) {
 		buf[i][7] = x[i][0];
 		buf[i][8] = x[i][1];
 		buf[i][9] = x[i][2];
+		
+                buf[i][10] = x0[i][0];
+                buf[i][11] = x0[i][1];
+                buf[i][12] = x0[i][2];
 
-		buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
-		buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
-		buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+		buf[i][13] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+		buf[i][14] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+		buf[i][15] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
 	}
 }
 
@@ -1155,7 +1159,7 @@ void AtomVecSMD::pack_data(double **buf) {
  ------------------------------------------------------------------------- */
 
 int AtomVecSMD::pack_data_hybrid(int i, double *buf) {
-	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
+	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style smd");
 	return -1;
 }
 
@@ -1167,9 +1171,9 @@ void AtomVecSMD::write_data(FILE *fp, int n, double **buf) {
 	for (int i = 0; i < n; i++)
 		fprintf(fp,
 		TAGINT_FORMAT
-		" %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i,
+		" %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (tagint) ubuf(buf[i][0]).i,
 				(int) ubuf(buf[i][1]).i, (int) ubuf(buf[i][2]).i, buf[i][3], buf[i][4], buf[i][5], buf[i][6], buf[i][7], buf[i][8],
-				buf[i][9], (int) ubuf(buf[i][7]).i, (int) ubuf(buf[i][8]).i, (int) ubuf(buf[i][9]).i);
+				buf[i][9], buf[i][10], buf[i][11], buf[i][12]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1177,7 +1181,7 @@ void AtomVecSMD::write_data(FILE *fp, int n, double **buf) {
  ------------------------------------------------------------------------- */
 
 int AtomVecSMD::write_data_hybrid(FILE *fp, double *buf) {
-	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
+	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style smd");
 	return -1;
 }
 
@@ -1200,7 +1204,7 @@ void AtomVecSMD::pack_vel(double **buf) {
  ------------------------------------------------------------------------- */
 
 int AtomVecSMD::pack_vel_hybrid(int i, double *buf) {
-	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
+	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style smd");
 	return 0;
 }
 
@@ -1211,8 +1215,7 @@ int AtomVecSMD::pack_vel_hybrid(int i, double *buf) {
 void AtomVecSMD::write_vel(FILE *fp, int n, double **buf) {
 	for (int i = 0; i < n; i++)
 		fprintf(fp, TAGINT_FORMAT
-		" %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (tagint) ubuf(buf[i][0]).i, buf[i][1], buf[i][2], buf[i][3],
-				buf[i][4], buf[i][5], buf[i][6]);
+		" %-1.16e %-1.16e %-1.16e\n", (tagint) ubuf(buf[i][0]).i, buf[i][1], buf[i][2], buf[i][3]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1220,7 +1223,7 @@ void AtomVecSMD::write_vel(FILE *fp, int n, double **buf) {
  ------------------------------------------------------------------------- */
 
 int AtomVecSMD::write_vel_hybrid(FILE *fp, double *buf) {
-	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
+	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style smd");
 	return 3;
 }
 
diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp
index 1900519935..8dac846017 100644
--- a/src/USER-SMD/pair_smd_tlsph.cpp
+++ b/src/USER-SMD/pair_smd_tlsph.cpp
@@ -775,9 +775,9 @@ void PairTlsph::AssembleStress() {
 
 				// compute a characteristic time over which to average the plastic strain
 				double tav = 1000 * radius[i] / (Lookup[SIGNAL_VELOCITY][itype]);
-				eff_plastic_strain_rate[i] -= eff_plastic_strain_rate[i] / tav;
-				eff_plastic_strain_rate[i] += (plastic_strain_increment / dt) / tav;
-				eff_plastic_strain_rate[i] = MAX(0.0, eff_plastic_strain_rate[i]);
+				eff_plastic_strain_rate[i] -= eff_plastic_strain_rate[i] * dt / tav;
+                                eff_plastic_strain_rate[i] += plastic_strain_increment / tav;
+                                eff_plastic_strain_rate[i] = MAX(0.0, eff_plastic_strain_rate[i]);
 
 				/*
 				 *  assemble total stress from pressure and deviatoric stress
@@ -1066,7 +1066,7 @@ void PairTlsph::coeff(int narg, char **arg) {
 	Lookup[HEAT_CAPACITY][itype] = force->numeric(FLERR, arg[ioffset + 7]);
 
 	Lookup[LAME_LAMBDA][itype] = Lookup[YOUNGS_MODULUS][itype] * Lookup[POISSON_RATIO][itype]
-			/ ((1.0 + Lookup[POISSON_RATIO][itype] * (1.0 - 2.0 * Lookup[POISSON_RATIO][itype])));
+			/ ((1.0 + Lookup[POISSON_RATIO][itype]) * (1.0 - 2.0 * Lookup[POISSON_RATIO][itype]));
 	Lookup[SHEAR_MODULUS][itype] = Lookup[YOUNGS_MODULUS][itype] / (2.0 * (1.0 + Lookup[POISSON_RATIO][itype]));
 	Lookup[M_MODULUS][itype] = Lookup[LAME_LAMBDA][itype] + 2.0 * Lookup[SHEAR_MODULUS][itype];
 	Lookup[SIGNAL_VELOCITY][itype] = sqrt(
diff --git a/src/USER-SMD/smd_material_models.cpp b/src/USER-SMD/smd_material_models.cpp
index 228d1c709a..f1288ae5ca 100644
--- a/src/USER-SMD/smd_material_models.cpp
+++ b/src/USER-SMD/smd_material_models.cpp
@@ -75,7 +75,7 @@ void ShockEOS(double rho, double rho0, double e, double e0, double c0, double S,
 	double mu = rho / rho0 - 1.0;
 	double pH = rho0 * square(c0) * mu * (1.0 + mu) / square(1.0 - (S - 1.0) * mu);
 
-	pFinal = (pH + rho * Gamma * (e - e0));
+	pFinal = (-pH + rho * Gamma * (e - e0));
 
 	//printf("shock EOS: rho = %g, rho0 = %g, Gamma=%f, c0=%f, S=%f, e=%f, e0=%f\n", rho, rho0, Gamma, c0, S, e, e0);
 	//printf("pFinal = %f\n", pFinal);
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index 5f29aea5b2..3ec6c188fc 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include 
+#include 
 #include "compute_force_tally.h"
 #include "atom.h"
 #include "group.h"
@@ -20,6 +21,7 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index c090050b15..43b663b27a 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -20,6 +20,7 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp
index 25a172b7f8..0328740e03 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.cpp
+++ b/src/USER-TALLY/compute_pe_mol_tally.cpp
@@ -20,6 +20,7 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index 5b4644d4e1..caa4cf134a 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -20,6 +20,7 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 32253d2cad..e44313d695 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -20,6 +20,8 @@
 #include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "comm.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-UEF/README b/src/USER-UEF/README
new file mode 100644
index 0000000000..92b2cee5e3
--- /dev/null
+++ b/src/USER-UEF/README
@@ -0,0 +1,47 @@
+USER-UEF is a LAMMPS package for non-equilibrium molecular dynamics
+(NEMD) under diagonal flow fields, including uniaxial and biaxial 
+flow. With this package, simulations under extensional flow may be 
+carried out for an indefinite amount of time. It is an implementation
+of the boundary conditions developed by Matthew Dobson, and also uses
+numerical lattice reduction as was proposed by Thomas Hunt. The 
+lattice reduction algorithm is from Igor Semaev. The package is 
+intended for simulations of homogeneous flows, and integrates the 
+SLLOD equations of motion.
+
+--
+
+This package was created by  David Nicholson (davidanich@gmail.com)
+at the Massachusetts Institute of Technology.
+
+--
+
+The following commands are contained in this package:
+
+fix npt/uef and fix nvt/uef:
+  These commands perform time-integration of the SLLOD equations of
+  motion under constant temperature/pressure with the proper 
+  boundary conditions for extensional flow fields.
+
+compute pressure/uef and compute temp/uef:
+  These commands allow for the evaluation of pressure/ke tensors in
+  the reference frame corresponding to the applied flow field.
+
+dump cfg/uef:
+  This command dumps coordinates in the reference frame corresponding
+  to the applied flow field.
+  
+For more information, visit the documentation page for fix nvt/uef 
+and examine the example scripts in doc/USER/uef/.
+
+--
+
+References:
+
+I. Semaev, Cryptography and Lattices, 181 (2001).
+
+M. Dobson, J. Chem. Phys.,  141, 184103 (2014)
+
+T.A. Hunt, Mol. Simul., 42, 347 (2016).
+
+D.A. Nicholson, G.C. Rutledge, J. Chem. Phys.,145, 244903 (2016)
+
diff --git a/src/USER-UEF/compute_pressure_uef.cpp b/src/USER-UEF/compute_pressure_uef.cpp
new file mode 100644
index 0000000000..43054d7d3f
--- /dev/null
+++ b/src/USER-UEF/compute_pressure_uef.cpp
@@ -0,0 +1,195 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "compute_pressure_uef.h"
+#include "fix_nh_uef.h"
+#include "update.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ----------------------------------------------------------------------
+ * Default values for the ext flags
+ * ----------------------------------------------------------------------*/
+ComputePressureUef::ComputePressureUef(LAMMPS *lmp, int narg, char **arg) :
+  ComputePressure(lmp, narg, arg)
+{
+  ext_flags[0] = true;
+  ext_flags[1] = true;
+  ext_flags[2] = true;
+  in_fix=false;
+}
+
+/* ----------------------------------------------------------------------
+ *  Check for the uef fix
+ * ----------------------------------------------------------------------*/
+void ComputePressureUef::init()
+{
+  ComputePressure::init();
+  // check to make sure the other uef fix is on
+  // borrowed from Pieter's nvt/sllod code
+  int i=0;
+  for (i=0; infix; i++) {
+    if (strcmp(modify->fix[i]->style,"nvt/uef")==0)
+      break;
+    if (strcmp(modify->fix[i]->style,"npt/uef")==0)
+      break;
+  }
+  if (i==modify->nfix)
+    error->all(FLERR,"Can't use compute pressure/uef without defining a fix nvt/npt/uef");
+  ifix_uef=i;
+  ((FixNHUef*) modify->fix[ifix_uef])->get_ext_flags(ext_flags);
+
+  if (strcmp(temperature->style,"temp/uef") != 0)
+    error->warning(FLERR,"The temperature used in compute pressure/ued is not of style temp/uef");
+}
+
+/* ----------------------------------------------------------------------
+ *  Compute pressure in the directions i corresponding to ext_flag[i]=true
+ * ----------------------------------------------------------------------*/
+double ComputePressureUef::compute_scalar()
+{
+
+  temperature->compute_scalar();
+// if all pressures are external the scalar is found as normal
+  if (ext_flags[0] && ext_flags[1] && ext_flags[2])
+    return ComputePressure::compute_scalar();
+
+// otherwise compute the full tensor and average desired components
+  compute_vector();
+  addstep(update->ntimestep+1);
+
+  int k =0;
+  scalar = 0;
+  if (ext_flags[0]) {
+    scalar += vector[0];
+    k++;
+  }
+  if (ext_flags[1]) {
+    scalar += vector[1];
+    k++;
+  }
+  if (ext_flags[2]) {
+    scalar += vector[2];
+    k++;
+  }
+
+  scalar /= k;
+  return scalar;
+}
+
+/* ----------------------------------------------------------------------
+   Compute the pressure tensor in the rotated coordinate system
+------------------------------------------------------------------------- */
+void ComputePressureUef::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+  if (update->vflag_global != invoked_vector)
+    error->all(FLERR,"Virial was not tallied on needed timestep");
+
+  if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
+    error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
+               "tensor components with kspace_style msm");
+
+  // invoke temperature if it hasn't been already
+
+  double *ke_tensor;
+  if (keflag) {
+    if (temperature->invoked_vector != update->ntimestep)
+      temperature->compute_vector();
+    ke_tensor = temperature->vector;
+  }
+
+  if (dimension == 3) {
+    inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
+    virial_compute(6,3);
+    if (in_fix)
+      virial_rot(virial,rot);
+    else
+    {
+      double r[3][3];
+      ( (FixNHUef*) modify->fix[ifix_uef])->get_rot(r);
+      virial_rot(virial,r);
+    }
+    if (keflag) {
+      for (int i = 0; i < 6; i++)
+        vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p;
+    } else
+      for (int i = 0; i < 6; i++)
+        vector[i] = virial[i] * inv_volume * nktv2p;
+  } else {
+    inv_volume = 1.0 / (domain->xprd * domain->yprd);
+    virial_compute(4,2);
+    if (keflag) {
+      vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p;
+      vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p;
+      vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p;
+      vector[2] = vector[4] = vector[5] = 0.0;
+    } else {
+      vector[0] = virial[0] * inv_volume * nktv2p;
+      vector[1] = virial[1] * inv_volume * nktv2p;
+      vector[3] = virial[3] * inv_volume * nktv2p;
+      vector[2] = vector[4] = vector[5] = 0.0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+ * get the current rotation matrix and store it
+------------------------------------------------------------------------- */
+void ComputePressureUef::update_rot()
+{
+    ( (FixNHUef*) modify->fix[ifix_uef])->get_rot(rot);
+}
+
+/* ----------------------------------------------------------------------
+   Transform the pressure tensor to the rotated coordinate system
+   [P]rot = Q.[P].Q^t
+------------------------------------------------------------------------- */
+void ComputePressureUef::virial_rot(double *x, const double r[3][3])
+{
+
+  double t[3][3];
+
+  // [00 10 20 ] [ 0 3 4 ] [00 01 02 ]
+  // [01 11 21 ] [ 3 1 5 ] [10 11 12 ]
+  // [02 12 22 ] [ 4 5 2 ] [20 21 22 ]
+
+  for (int k = 0; k<3; ++k)
+  {
+    t[0][k] = x[0]*r[0][k] + x[3]*r[1][k] + x[4]*r[2][k];
+    t[1][k] = x[3]*r[0][k] + x[1]*r[1][k] + x[5]*r[2][k];
+    t[2][k] = x[4]*r[0][k] + x[5]*r[1][k] + x[2]*r[2][k];
+  }
+  x[0] = r[0][0]*t[0][0] + r[1][0]*t[1][0] + r[2][0]*t[2][0];
+  x[3] = r[0][0]*t[0][1] + r[1][0]*t[1][1] + r[2][0]*t[2][1];
+  x[4] = r[0][0]*t[0][2] + r[1][0]*t[1][2] + r[2][0]*t[2][2];
+  x[1] = r[0][1]*t[0][1] + r[1][1]*t[1][1] + r[2][1]*t[2][1];
+  x[5] = r[0][1]*t[0][2] + r[1][1]*t[1][2] + r[2][1]*t[2][2];
+  x[2] = r[0][2]*t[0][2] + r[1][2]*t[1][2] + r[2][2]*t[2][2];
+}
diff --git a/src/USER-UEF/compute_pressure_uef.h b/src/USER-UEF/compute_pressure_uef.h
new file mode 100644
index 0000000000..d3a4d3195c
--- /dev/null
+++ b/src/USER-UEF/compute_pressure_uef.h
@@ -0,0 +1,66 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(pressure/uef,ComputePressureUef)
+
+#else
+
+#ifndef LMP_COMPUTE_PRESSURE_UEF_H
+#define LMP_COMPUTE_PRESSURE_UEF_H
+
+#include "compute_pressure.h"
+
+namespace LAMMPS_NS {
+
+class ComputePressureUef : public ComputePressure {
+ public:
+  ComputePressureUef(class LAMMPS *, int, char **);
+  virtual ~ComputePressureUef(){}
+  virtual void init();
+  virtual void compute_vector();
+  virtual double compute_scalar();
+  void update_rot();
+  bool in_fix; //true if this compute is used in fix/nvt/npt
+
+
+ protected:
+  bool ext_flags[3]; // true if used in average output pressure
+  void virial_rot(double*,const double[3][3]);
+  int ifix_uef;
+  double rot[3][3];
+};
+
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+This class inherits most of the warnings from ComputePressure. The
+only additions are:
+
+E: Can't use compute pressure/uef without defining a fix nvt/npt/uef
+
+Self-explanatory.
+
+W: The temperature used in compute pressure/uef is not of style temp/uef
+
+Self-explanatory.
+
+*/
diff --git a/src/USER-UEF/compute_temp_uef.cpp b/src/USER-UEF/compute_temp_uef.cpp
new file mode 100644
index 0000000000..6055524056
--- /dev/null
+++ b/src/USER-UEF/compute_temp_uef.cpp
@@ -0,0 +1,106 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "compute_temp_uef.h"
+#include "fix_nh_uef.h"
+#include "update.h"
+#include "modify.h"
+#include "fix.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ----------------------------------------------------------------------
+ * Base constructor initialized to use rotation matrix
+ * ----------------------------------------------------------------------*/
+ComputeTempUef::ComputeTempUef(LAMMPS *lmp, int narg, char **arg) :
+  ComputeTemp(lmp, narg, arg)
+{
+  rot_flag=true;
+}
+
+/* ----------------------------------------------------------------------
+ *  Check for the uef fix
+ * ----------------------------------------------------------------------*/
+void ComputeTempUef::init()
+{
+  ComputeTemp::init();
+  // check to make sure the other uef fix is on
+  // borrowed from Pieter's nvt/sllod code
+  int i=0;
+  for (i=0; infix; i++) {
+    if (strcmp(modify->fix[i]->style,"nvt/uef")==0)
+      break;
+    if (strcmp(modify->fix[i]->style,"npt/uef")==0)
+      break;
+  }
+  if (i==modify->nfix)
+    error->all(FLERR,"Can't use compute temp/uef without defining a fix nvt/npt/uef");
+  ifix_uef=i;
+}
+
+
+/* ----------------------------------------------------------------------
+   Compute the ke tensor in the proper coordinate system
+------------------------------------------------------------------------- */
+void ComputeTempUef::compute_vector()
+{
+  ComputeTemp::compute_vector();
+  if (rot_flag) {
+    double rot[3][3];
+    ( (FixNHUef*) modify->fix[ifix_uef])->get_rot(rot);
+    virial_rot(vector,rot);
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+ * turn the rotation matrix on or off to properly account for the
+ * coordinate system of the velocities
+------------------------------------------------------------------------- */
+void ComputeTempUef::yes_rot()
+{
+  rot_flag =true;
+}
+void ComputeTempUef::no_rot()
+{
+  rot_flag =false;
+}
+
+/* ----------------------------------------------------------------------
+   Transform the pressure tensor to the rotated coordinate system
+   [P]rot = Q.[P].Q^t
+------------------------------------------------------------------------- */
+void ComputeTempUef::virial_rot(double *x, const double r[3][3])
+{
+
+  double t[3][3];
+  // [00 10 20 ] [ 0 3 4 ] [00 01 02 ]
+  // [01 11 21 ] [ 3 1 5 ] [10 11 12 ]
+  // [02 12 22 ] [ 4 5 2 ] [20 21 22 ]
+  for (int k = 0; k<3; ++k) {
+    t[0][k] = x[0]*r[0][k] + x[3]*r[1][k] + x[4]*r[2][k];
+    t[1][k] = x[3]*r[0][k] + x[1]*r[1][k] + x[5]*r[2][k];
+    t[2][k] = x[4]*r[0][k] + x[5]*r[1][k] + x[2]*r[2][k];
+  }
+  x[0] = r[0][0]*t[0][0] + r[1][0]*t[1][0] + r[2][0]*t[2][0];
+  x[3] = r[0][0]*t[0][1] + r[1][0]*t[1][1] + r[2][0]*t[2][1];
+  x[4] = r[0][0]*t[0][2] + r[1][0]*t[1][2] + r[2][0]*t[2][2];
+  x[1] = r[0][1]*t[0][1] + r[1][1]*t[1][1] + r[2][1]*t[2][1];
+  x[5] = r[0][1]*t[0][2] + r[1][1]*t[1][2] + r[2][1]*t[2][2];
+  x[2] = r[0][2]*t[0][2] + r[1][2]*t[1][2] + r[2][2]*t[2][2];
+}
diff --git a/src/USER-UEF/compute_temp_uef.h b/src/USER-UEF/compute_temp_uef.h
new file mode 100644
index 0000000000..460e2b18c0
--- /dev/null
+++ b/src/USER-UEF/compute_temp_uef.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(temp/uef,ComputeTempUef)
+
+#else
+
+#ifndef LMP_COMPUTE_TEMP_UEF_H
+#define LMP_COMPUTE_TEMP_UEF_H
+
+#include "compute_temp.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTempUef : public ComputeTemp {
+ public:
+  ComputeTempUef(class LAMMPS *, int, char **);
+  virtual ~ComputeTempUef(){}
+  virtual void init();
+  virtual void compute_vector();
+  void yes_rot();
+  void no_rot();
+
+
+ protected:
+  bool rot_flag;
+  void virial_rot(double*,const double[3][3]);
+  int ifix_uef;
+};
+
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+This class inherits most of the warnings from ComputePressure. The
+only addition is:
+
+E: Can't use compute temp/uef without defining a fix nvt/npt/uef
+
+Self-explanatory.
+
+*/
diff --git a/src/USER-UEF/dump_cfg_uef.cpp b/src/USER-UEF/dump_cfg_uef.cpp
new file mode 100644
index 0000000000..4b0c08275a
--- /dev/null
+++ b/src/USER-UEF/dump_cfg_uef.cpp
@@ -0,0 +1,114 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing Author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+
+#include 
+#include 
+#include 
+#include "dump_cfg.h"
+#include "atom.h"
+#include "domain.h"
+#include "modify.h"
+#include "compute.h"
+#include "fix.h"
+#include "error.h"
+#include "uef_utils.h"
+#include "dump_cfg_uef.h"
+#include "fix_nh_uef.h"
+
+using namespace LAMMPS_NS;
+
+enum{INT,DOUBLE,STRING,BIGINT};   // same as in DumpCustom
+
+#define UNWRAPEXPAND 10.0
+#define ONEFIELD 32
+#define DELTA 1048576
+
+/* ----------------------------------------------------------------------
+ * base method is mostly fine, just need to find the FixNHUef
+ * ----------------------------------------------------------------------*/
+void DumpCFGUef::init_style()
+{
+  DumpCFG::init_style();
+
+  // check to make sure the other uef fix is on
+  // borrowed from Pieter's nvt/sllod code
+  int i=0;
+  for (i=0; infix; i++)
+  {
+    if (strcmp(modify->fix[i]->style,"nvt/uef")==0)
+      break;
+    if (strcmp(modify->fix[i]->style,"npt/uef")==0)
+      break;
+  }
+  if (i==modify->nfix)
+    error->all(FLERR,"Can't use dump cfg/uef without defining a fix nvt/npt/uef");
+  ifix_uef=i;
+}
+
+/* ----------------------------------------------------------------------
+ * this is really the only difference between the base class and this one.
+ * since the output is in scaled coordinates, changing the simulation box
+ * edges to the flow frame will put coordinates in the flow frame too.
+ * ----------------------------------------------------------------------*/
+
+void DumpCFGUef::write_header(bigint n)
+{
+  // set scale factor used by AtomEye for CFG viz
+  // default = 1.0
+  // for peridynamics, set to pre-computed PD scale factor
+  //   so PD particles mimic C atoms
+  // for unwrapped coords, set to UNWRAPEXPAND (10.0)
+  //   so molecules are not split across periodic box boundaries
+
+  double box[3][3],rot[3][3];
+  ((FixNHUef*) modify->fix[ifix_uef])->get_box(box);
+  ((FixNHUef*) modify->fix[ifix_uef])->get_rot(rot);
+  // rot goes from "lab frame" to "upper triangular frame"
+  // it's transpose takes the simulation box to the flow frame
+  for (int i=0;i<3;i++)
+    for(int j=i+1;j<3;j++)
+    {
+      double t=rot[i][j];
+      rot[i][j]=rot[j][i];
+      rot[j][i]=t;
+    }
+  UEF_utils::mul_m2(rot,box);
+
+
+  double scale = 1.0;
+  if (atom->peri_flag) scale = atom->pdscale;
+  else if (unwrapflag == 1) scale = UNWRAPEXPAND;
+
+  char str[64];
+  sprintf(str,"Number of particles = %s\n",BIGINT_FORMAT);
+  fprintf(fp,str,n);
+  fprintf(fp,"A = %g Angstrom (basic length-scale)\n",scale);
+  // in box[][] columns are cell edges
+  // in H0, rows are cell edges
+  fprintf(fp,"H0(1,1) = %g A\n",box[0][0]);
+  fprintf(fp,"H0(1,2) = %g A\n",box[1][0]);
+  fprintf(fp,"H0(1,3) = %g A\n",box[2][0]);
+  fprintf(fp,"H0(2,1) = %g A\n",box[0][1]);
+  fprintf(fp,"H0(2,2) = %g A\n",box[1][1]);
+  fprintf(fp,"H0(2,3) = %g A\n",box[2][1]);
+  fprintf(fp,"H0(3,1) = %g A\n",box[0][2]);
+  fprintf(fp,"H0(3,2) = %g A\n",box[1][2]);
+  fprintf(fp,"H0(3,3) = %g A\n",box[2][2]);
+  fprintf(fp,".NO_VELOCITY.\n");
+  fprintf(fp,"entry_count = %d\n",nfield-2);
+  for (int i = 0; i < nfield-5; i++)
+    fprintf(fp,"auxiliary[%d] = %s\n",i,auxname[i]);
+}
diff --git a/src/USER-UEF/dump_cfg_uef.h b/src/USER-UEF/dump_cfg_uef.h
new file mode 100644
index 0000000000..d2881136ad
--- /dev/null
+++ b/src/USER-UEF/dump_cfg_uef.h
@@ -0,0 +1,51 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing Author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#ifdef DUMP_CLASS
+
+DumpStyle(cfg/uef,DumpCFGUef)
+
+#else
+
+#ifndef LMP_DUMP_CFG_UEF_H
+#define LMP_DUMP_CFG_UEF_H
+
+#include "dump_cfg.h"
+
+namespace LAMMPS_NS {
+
+class DumpCFGUef : public DumpCFG {
+ public:
+  DumpCFGUef(LAMMPS *lmp, int narg, char **arg) :
+    DumpCFG(lmp, narg, arg){}
+  void init_style();
+  void write_header(bigint);
+
+ protected:
+  int ifix_uef;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Can't use dump cfg/uef without defining a fix nvt/npt/uef
+
+Self-explanatory.
+
+*/
diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp
new file mode 100644
index 0000000000..36494b0d49
--- /dev/null
+++ b/src/USER-UEF/fix_nh_uef.cpp
@@ -0,0 +1,820 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "fix_nh_uef.h"
+#include "atom.h"
+#include "force.h"
+#include "group.h"
+#include "comm.h"
+#include "citeme.h"
+#include "irregular.h"
+#include "modify.h"
+#include "compute.h"
+#include "kspace.h"
+#include "update.h"
+#include "domain.h"
+#include "error.h"
+#include "output.h"
+#include "timer.h"
+#include "neighbor.h"
+#include "compute_pressure_uef.h"
+#include "compute_temp_uef.h"
+#include "uef_utils.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{ISO,ANISO,TRICLINIC};
+
+// citation info
+
+static const char cite_user_uef_package[] =
+  "USER-UEF package:\n\n"
+  "@Article{NicholsonRutledge16,\n"
+  "author = {David A. Nicholson and Gregory C. Rutledge},\n"
+  "title = {Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension},\n"
+  "journal = {The Journal of Chemical Physics},\n"
+  "volume = {145},\n"
+  "number = {24},\n"
+  "pages = {244903},\n"
+  "year = {2016}\n"
+  "}\n\n";
+
+/* ----------------------------------------------------------------------
+ * Parse fix specific keywords, do some error checking, and initalize
+ * temp/pressure fixes
+ ---------------------------------------------------------------------- */
+FixNHUef::FixNHUef(LAMMPS *lmp, int narg, char **arg) :
+  FixNH(lmp, narg, arg), uefbox(NULL)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_user_uef_package);
+
+  //initialization
+
+  erate[0] = erate[1] = 0;
+
+  // default values
+
+  strain[0]=strain[1]= 0;
+  ext_flags[0]=ext_flags[1]=ext_flags[2] = true;
+
+  // need to initialize these
+
+  omega_dot[0]=omega_dot[1]=omega_dot[2]=0;
+
+  // parse fix nh/uef specific options
+
+  bool erate_flag = false;
+  int iarg = 3;
+
+  while (iarg  narg) error->all(FLERR,"Illegal fix nvt/npt/uef command");
+      erate[0] = force->numeric(FLERR,arg[iarg+1]);
+      erate[1] = force->numeric(FLERR,arg[iarg+2]);
+      erate_flag = true;
+      iarg += 3;
+    } else if (strcmp(arg[iarg],"strain")==0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal fix nvt/npt/uef command");
+      strain[0] = force->numeric(FLERR,arg[iarg+1]);
+      strain[1] = force->numeric(FLERR,arg[iarg+2]);
+      iarg += 3;
+    } else if (strcmp(arg[iarg],"ext")==0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/uef command");
+      if (strcmp(arg[iarg+1],"x")==0)
+        ext_flags[1] = ext_flags[2] =  false;
+      else if (strcmp(arg[iarg+1],"y")==0)
+        ext_flags[0] = ext_flags[2] =  false;
+      else if (strcmp(arg[iarg+1],"z")==0)
+        ext_flags[0] = ext_flags[1] =  false;
+      else if (strcmp(arg[iarg+1],"xy")==0)
+        ext_flags[2] = false;
+      else if (strcmp(arg[iarg+1],"xz")==0)
+        ext_flags[1] = false;
+      else if (strcmp(arg[iarg+1],"yz")==0)
+        ext_flags[0] = false;
+      else if (strcmp(arg[iarg+1],"xyz")!=0)
+        error->all(FLERR,"Illegal fix nvt/npt/uef command");
+
+      iarg += 2;
+    } else {
+
+      // skip to next argument; argument check for unknown keywords is done in FixNH
+
+      ++iarg;
+    }
+  }
+
+  if (!erate_flag)
+    error->all(FLERR,"Keyword erate must be set for fix npt/npt/uef command");
+
+  if (mtchain_default_flag) mtchain=1;
+
+  if (!domain->triclinic)
+    error->all(FLERR,"Simulation box must be triclinic for fix/nvt/npt/uef");
+
+  // check for conditions that impose a deviatoric stress
+
+  if (pstyle == TRICLINIC)
+    error->all(FLERR,"Only normal stresses can be controlled with fix/nvt/npt/uef");
+  double erate_tmp[3];
+  erate_tmp[0]=erate[0];
+  erate_tmp[1]=erate[1];
+  erate_tmp[2]=-erate[0]-erate[1];
+
+  if (pstyle == ANISO) {
+    if (!(ext_flags[0] & ext_flags[1] & ext_flags[2]))
+      error->all(FLERR,"The ext keyword may only be used with iso pressure control");
+    for (int k=0;k<3;k++)
+      for (int j=0;j<3;j++)
+        if (p_flag[k] && p_flag[j]) {
+          double tol = 1e-6;
+          if ( !nearly_equal(p_start[k],p_start[j],tol)
+               || !nearly_equal(p_stop[k],p_stop[j],tol))
+            error->all(FLERR,"All controlled stresses must have the same "
+                       "value in fix/nvt/npt/uef");
+          if ( !nearly_equal(erate_tmp[k],erate_tmp[j],tol)
+               || !nearly_equal(erate_tmp[k],erate_tmp[j],tol))
+            error->all(FLERR,"Dimensions with controlled stresses must have"\
+                       " same strain rate in fix/nvt/npt/uef");
+        }
+  }
+
+  // conditions that produce a deviatoric stress have already been eliminated.
+
+  deviatoric_flag=0;
+
+  // need pre_exchange and irregular migration
+
+  pre_exchange_flag = 1;
+  irregular = new Irregular(lmp);
+
+  // flag that I change the box here (in case of nvt)
+
+  box_change_shape = 1;
+
+  // initialize the UEFBox class which computes the box at each step
+
+  uefbox = new UEF_utils::UEFBox();
+  uefbox->set_strain(strain[0],strain[1]);
+
+  // reset fixedpoint to the stagnation point. I don't allow fixedpoint
+  // to be set by the user.
+
+  fixedpoint[0] = domain->boxlo[0];
+  fixedpoint[1] = domain->boxlo[1];
+  fixedpoint[2] = domain->boxlo[2];
+
+  // Create temp and pressure computes for nh/uef
+
+  int n = strlen(id) + 6;
+  id_temp = new char[n];
+  strcpy(id_temp,id);
+  strcat(id_temp,"_temp");
+  char **newarg = new char*[3];
+  newarg[0] = id_temp;
+  newarg[1] = (char *) "all";
+  newarg[2] = (char *) "temp/uef";
+  modify->add_compute(3,newarg);
+  delete [] newarg;
+  tcomputeflag = 1;
+
+  n = strlen(id) + 7;
+  id_press = new char[n];
+  strcpy(id_press,id);
+  strcat(id_press,"_press");
+  newarg = new char*[4];
+  newarg[0] = id_press;
+  newarg[1] = (char *) "all";
+  newarg[2] = (char *) "pressure/uef";
+  newarg[3] = id_temp;
+  modify->add_compute(4,newarg);
+  delete [] newarg;
+  pcomputeflag = 1;
+
+  nevery = 1;
+}
+
+/* ----------------------------------------------------------------------
+ * Erase the UEFBox object and get rid of the pressure compute if the nvt
+ * version is being used. Everything else will be done in base destructor
+ * ---------------------------------------------------------------------- */
+FixNHUef::~FixNHUef()
+{
+  delete uefbox;
+  if (pcomputeflag && !pstat_flag)
+  {
+    modify->delete_compute(id_press);
+    delete [] id_press;
+  }
+}
+
+/* ----------------------------------------------------------------------
+ * Make the end_of_step() routine callable
+ * ---------------------------------------------------------------------- */
+int FixNHUef::setmask()
+{
+  int mask = FixNH::setmask();
+  mask |= END_OF_STEP;
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+ * Run FixNH::init() and do more error checking. Set the pressure
+ * pointer in the case that the nvt version is used
+ * ---------------------------------------------------------------------- */
+void FixNHUef::init()
+{
+  FixNH::init();
+
+
+  // find conflict with fix/deform or other box chaging fixes
+  for (int i=0; i < modify->nfix; i++)
+  {
+    if (strcmp(modify->fix[i]->id,id) != 0)
+      if (modify->fix[i]->box_change_shape != 0)
+        error->all(FLERR,"Can't use another fix which changes box shape with fix/nvt/npt/uef");
+  }
+
+
+  // this will make the pressure compute for nvt
+  if (!pstat_flag)
+    if (pcomputeflag) {
+      int icomp = modify->find_compute(id_press);
+      if (icomp<0)
+        error->all(FLERR,"Pressure ID for fix/nvt/uef doesn't exist");
+      pressure = modify->compute[icomp];
+
+      if (strcmp(pressure->style,"pressure/uef") != 0)
+        error->all(FLERR,"Using fix nvt/npt/uef without a compute pressure/uef");
+    }
+
+  if (strcmp(temperature->style,"temp/uef") != 0)
+    error->all(FLERR,"Using fix nvt/npt/uef without a compute temp/uef");
+}
+
+/* ----------------------------------------------------------------------
+ * Run FixNH::setup() make sure the box is OK and set the rotation matrix
+ * for the first step
+ * ---------------------------------------------------------------------- */
+void FixNHUef::setup(int j)
+{
+  double box[3][3];
+  double vol = domain->xprd * domain->yprd * domain->zprd;
+  uefbox->get_box(box,vol);
+  double tol = 1e-4;
+  // ensure the box is ok for uef
+  bool isok = true;
+  isok &= nearly_equal(domain->h[0],box[0][0],tol);
+  isok &= nearly_equal(domain->h[1],box[1][1],tol);
+  isok &= nearly_equal(domain->h[2],box[2][2],tol);
+  isok &= nearly_equal(domain->xy,box[0][1],tol);
+  isok &= nearly_equal(domain->yz,box[1][2],tol);
+  isok &= nearly_equal(domain->xz,box[0][2],tol);
+  if (!isok)
+    error->all(FLERR,"Initial box is not close enough to the expected uef box");
+
+  uefbox->get_rot(rot);
+  ((ComputeTempUef*) temperature)->yes_rot();
+  ((ComputePressureUef*) pressure)->in_fix = true;
+  ((ComputePressureUef*) pressure)->update_rot();
+  FixNH::setup(j);
+}
+
+/* ----------------------------------------------------------------------
+ * rotate -> initial integration step -> rotate back
+ * ---------------------------------------------------------------------- */
+void FixNHUef::initial_integrate(int vflag)
+{
+  inv_rotate_x(rot);
+  inv_rotate_v(rot);
+  inv_rotate_f(rot);
+  ((ComputeTempUef*) temperature)->no_rot();
+  FixNH::initial_integrate(vflag);
+  rotate_x(rot);
+  rotate_v(rot);
+  rotate_f(rot);
+  ((ComputeTempUef*) temperature)->yes_rot();
+}
+
+/* ----------------------------------------------------------------------
+ * rotate -> initial integration step -> rotate back (RESPA)
+ * ---------------------------------------------------------------------- */
+void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
+{
+  inv_rotate_x(rot);
+  inv_rotate_v(rot);
+  inv_rotate_f(rot);
+  ((ComputeTempUef*) temperature)->no_rot();
+  FixNH::initial_integrate_respa(vflag,ilevel,iloop);
+  rotate_x(rot);
+  rotate_v(rot);
+  rotate_f(rot);
+  ((ComputeTempUef*) temperature)->yes_rot();
+}
+
+/* ----------------------------------------------------------------------
+ * rotate -> final integration step -> rotate back
+ * ---------------------------------------------------------------------- */
+void FixNHUef::final_integrate()
+{
+  // update rot here since it must directly follow the virial calculation
+  ((ComputePressureUef*) pressure)->update_rot();
+  inv_rotate_v(rot);
+  inv_rotate_f(rot);
+  ((ComputeTempUef*) temperature)->no_rot();
+  FixNH::final_integrate();
+  rotate_v(rot);
+  rotate_f(rot);
+  ((ComputeTempUef*) temperature)->yes_rot();
+}
+
+/* ----------------------------------------------------------------------
+ * at outer level: call this->final_integrate()
+ * at other levels: rotate -> 2nd verlet step -> rotate back
+ * ---------------------------------------------------------------------- */
+void FixNHUef::final_integrate_respa(int ilevel, int iloop)
+{
+  // set timesteps by level
+  dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
+  dthalf = 0.5 * step_respa[ilevel];
+  // outermost level - update eta_dot and omega_dot, apply via final_integrate
+  // all other levels - NVE update of v
+  if (ilevel == nlevels_respa-1) final_integrate();
+  else
+  {
+    inv_rotate_v(rot);
+    inv_rotate_f(rot);
+    nve_v();
+    rotate_v(rot);
+    rotate_f(rot);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   SLLOD velocity update in time-reversible (i think) increments
+   v -> exp(-edot*dt/2)*v
+   v -> v +f/m*dt
+   v -> exp(-edot*dt/2)*v
+-----------------------------------------------------------------------*/
+void FixNHUef::nve_v()
+{
+  double dtfm;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  double ex = erate[0]*dtf/2;
+  double ey = erate[1]*dtf/2;
+  double ez = -ex-ey;
+  double e0 = exp(-ex);
+  double e1 = exp(-ey);
+  double e2 = exp(-ez);
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        dtfm = dtf / rmass[i];
+        v[i][0] *= e0;
+        v[i][1] *= e1;
+        v[i][2] *= e2;
+        v[i][0] += dtfm*f[i][0];
+        v[i][1] += dtfm*f[i][1];
+        v[i][2] += dtfm*f[i][2];
+        v[i][0] *= e0;
+        v[i][1] *= e1;
+        v[i][2] *= e2;
+      }
+    }
+  } else {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        dtfm = dtf / mass[type[i]];
+        v[i][0] *= e0;
+        v[i][1] *= e1;
+        v[i][2] *= e2;
+        v[i][0] += dtfm*f[i][0];
+        v[i][1] += dtfm*f[i][1];
+        v[i][2] += dtfm*f[i][2];
+        v[i][0] *= e0;
+        v[i][1] *= e1;
+        v[i][2] *= e2;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Don't actually move atoms in remap(), just change the box
+-----------------------------------------------------------------------*/
+void FixNHUef::remap()
+{
+  double vol = domain->xprd * domain->yprd * domain->zprd;
+  double domega = dto*(omega_dot[0]+omega_dot[1]+omega_dot[2])/3.;
+
+  // constant volume strain associated with barostat
+  // box scaling
+  double ex = dto*omega_dot[0]-domega;
+  double ey = dto*omega_dot[1]-domega;
+  uefbox->step_deform(ex,ey);
+  strain[0] += ex;
+  strain[1] += ey;
+
+  // volume change
+  vol = vol*exp(3*domega);
+  double box[3][3];
+  uefbox->get_box(box,vol);
+  domain->boxhi[0] = domain->boxlo[0]+box[0][0];
+  domain->boxhi[1] = domain->boxlo[1]+box[1][1];
+  domain->boxhi[2] = domain->boxlo[2]+box[2][2];
+  domain->xy = box[0][1];
+  domain->xz = box[0][2];
+  domain->yz = box[1][2];
+  domain->set_global_box();
+  domain->set_local_box();
+  uefbox->get_rot(rot);
+}
+
+/* ----------------------------------------------------------------------
+   SLLOD position update in time-reversible (i think) increments
+   x -> exp(edot*dt/2)*x
+   x -> x + v*dt
+   x -> exp(edot*dt/2)*x
+-----------------------------------------------------------------------*/
+void FixNHUef::nve_x()
+{
+  double **x = atom->x;
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  double ex = erate[0]*dtv;
+  strain[0] += ex;
+  double e0 = exp((ex+omega_dot[0]*dtv)/2);
+  double ey = erate[1]*dtv;
+  strain[1] += ey;
+  double e1 = exp((ey+omega_dot[1]*dtv)/2.);
+  double ez = -ex -ey;
+  double e2 = exp((ez+omega_dot[2]*dtv)/2.);
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  // x update by full step only for atoms in group
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      x[i][0] *= e0;
+      x[i][1] *= e1;
+      x[i][2] *= e2;
+      x[i][0] += dtv * v[i][0];
+      x[i][1] += dtv * v[i][1];
+      x[i][2] += dtv * v[i][2];
+      x[i][0] *= e0;
+      x[i][1] *= e1;
+      x[i][2] *= e2;
+    }
+  }
+  uefbox->step_deform(ex,ey);
+  double box[3][3];
+  double vol = domain->xprd * domain->yprd * domain->zprd;
+  uefbox->get_box(box,vol);
+  domain->boxhi[0] = domain->boxlo[0]+box[0][0];
+  domain->boxhi[1] = domain->boxlo[1]+box[1][1];
+  domain->boxhi[2] = domain->boxlo[2]+box[2][2];
+  domain->xy = box[0][1];
+  domain->xz = box[0][2];
+  domain->yz = box[1][2];
+  domain->set_global_box();
+  domain->set_local_box();
+  uefbox->get_rot(rot);
+}
+
+/* ----------------------------------------------------------------------
+ * Do the lattice reduction if necessary.
+-----------------------------------------------------------------------*/
+void FixNHUef::pre_exchange()
+{
+  // only need to reset things if the lattice needs to be reduced
+  if (uefbox->reduce())
+  {
+    // go to lab frame
+    inv_rotate_x(rot);
+    inv_rotate_v(rot);
+    inv_rotate_f(rot);
+    // get & set the new box and rotation matrix
+    double vol = domain->xprd * domain->yprd * domain->zprd;
+    double box[3][3];
+    uefbox->get_box(box,vol);
+    domain->boxhi[0] = domain->boxlo[0]+box[0][0];
+    domain->boxhi[1] = domain->boxlo[1]+box[1][1];
+    domain->boxhi[2] = domain->boxlo[2]+box[2][2];
+    domain->xy = box[0][1];
+    domain->xz = box[0][2];
+    domain->yz = box[1][2];
+    domain->set_global_box();
+    domain->set_local_box();
+    uefbox->get_rot(rot);
+
+    // rotate to the new upper triangular frame
+    rotate_v(rot);
+    rotate_x(rot);
+    rotate_f(rot);
+
+    // put all atoms in the new box
+    double **x = atom->x;
+    imageint *image = atom->image;
+    int nlocal = atom->nlocal;
+    for (int i=0; iremap(x[i],image[i]);
+
+    // move atoms to the right processors
+    domain->x2lamda(atom->nlocal);
+    irregular->migrate_atoms();
+    domain->lamda2x(atom->nlocal);
+  }
+}
+
+/* ----------------------------------------------------------------------
+ * The following are routines to rotate between the lab and upper triangular
+ * (UT) frames. For most of the time the simulation is in the UT frame.
+ * To get to the lab frame, apply the inv_rotate_[..](rot) and to
+ * get back to the UT frame apply rotate_[..](rot).
+ *
+ * Note: the rotate_x() functions also apply a shift to/from the fixedpoint
+ * to make the integration a little simpler.
+ * ---------------------------------------------------------------------- */
+void FixNHUef::rotate_x(double r[3][3])
+{
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double xn[3];
+  for (int i=0;iboxlo[0];
+      x[i][1]=xn[1]+domain->boxlo[1];
+      x[i][2]=xn[2]+domain->boxlo[2];
+    }
+  }
+}
+
+void FixNHUef::inv_rotate_x(double r[3][3])
+{
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double xn[3];
+  for (int i=0;iboxlo[0];
+      x[i][1] -= domain->boxlo[1];
+      x[i][2] -= domain->boxlo[2];
+      xn[0]=r[0][0]*x[i][0]+r[1][0]*x[i][1]+r[2][0]*x[i][2];
+      xn[1]=r[0][1]*x[i][0]+r[1][1]*x[i][1]+r[2][1]*x[i][2];
+      xn[2]=r[0][2]*x[i][0]+r[1][2]*x[i][1]+r[2][2]*x[i][2];
+      x[i][0]=xn[0];
+      x[i][1]=xn[1];
+      x[i][2]=xn[2];
+    }
+  }
+}
+
+void FixNHUef::rotate_v(double r[3][3])
+{
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double vn[3];
+  for (int i=0;iv;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double vn[3];
+  for (int i=0;if;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double fn[3];
+  for (int i=0;if;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+  double fn[3];
+  for (int i=0;iset_strain(strain[0],strain[1]);
+}
+
+/* ----------------------------------------------------------------------
+ * If the step writes a restart, reduce the box beforehand. This makes sure
+ * the unique box shape can be found once the restart is read and that
+ * all of the atoms lie within the box.
+ * This may only be necessary for RESPA runs, but I'm leaving it in anyway.
+ * ---------------------------------------------------------------------- */
+void FixNHUef::end_of_step()
+{
+  if (update->ntimestep==output->next_restart)
+  {
+    pre_exchange();
+    domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    timer->stamp();
+    comm->exchange();
+    comm->borders();
+    domain->lamda2x(atom->nlocal+atom->nghost);
+    timer->stamp(Timer::COMM);
+    neighbor->build(1);
+    timer->stamp(Timer::NEIGH);
+  }
+}
+
+/* ----------------------------------------------------------------------
+ * reduce the simulation box after a run is complete. otherwise it won't
+ * be possible to resume from a write_restart since the initialization of
+ * the simulation box requires reduced simulation box
+ * ---------------------------------------------------------------------- */
+void FixNHUef::post_run()
+{
+  pre_exchange();
+  domain->x2lamda(atom->nlocal);
+  domain->pbc();
+  timer->stamp();
+  comm->exchange();
+  comm->borders();
+  domain->lamda2x(atom->nlocal+atom->nghost);
+  timer->stamp(Timer::COMM);
+  neighbor->build(1);
+  timer->stamp(Timer::NEIGH);
+}
+
+/* ----------------------------------------------------------------------
+ * public read for rotation matrix
+ * ---------------------------------------------------------------------- */
+void FixNHUef::get_rot(double r[3][3])
+{
+  r[0][0] = rot[0][0];
+  r[0][1] = rot[0][1];
+  r[0][2] = rot[0][2];
+  r[1][0] = rot[1][0];
+  r[1][1] = rot[1][1];
+  r[1][2] = rot[1][2];
+  r[2][0] = rot[2][0];
+  r[2][1] = rot[2][1];
+  r[2][2] = rot[2][2];
+}
+
+/* ----------------------------------------------------------------------
+ * public read for ext flags
+ * ---------------------------------------------------------------------- */
+void FixNHUef::get_ext_flags(bool* e)
+{
+  e[0] = ext_flags[0];
+  e[1] = ext_flags[1];
+  e[2] = ext_flags[2];
+}
+
+/* ----------------------------------------------------------------------
+ * public read for simulation box
+ * ---------------------------------------------------------------------- */
+void FixNHUef::get_box(double b[3][3])
+{
+  double box[3][3];
+  double vol = domain->xprd * domain->yprd * domain->zprd;
+  uefbox->get_box(box,vol);
+  b[0][0] = box[0][0];
+  b[0][1] = box[0][1];
+  b[0][2] = box[0][2];
+  b[1][0] = box[1][0];
+  b[1][1] = box[1][1];
+  b[1][2] = box[1][2];
+  b[2][0] = box[2][0];
+  b[2][1] = box[2][1];
+  b[2][2] = box[2][2];
+}
+
+/* ----------------------------------------------------------------------
+ * comparing floats
+ * it's imperfect, but should work provided no infinities
+ * ---------------------------------------------------------------------- */
+bool FixNHUef::nearly_equal(double a, double b, double epsilon)
+{
+  double absa = fabs(a);
+  double absb = fabs(b);
+  double diff = fabs(a-b);
+  if (a == b) return true;
+  else if ( (absa+absb) < epsilon)
+    return diff < epsilon*epsilon;
+  else
+    return diff/(absa+absb) < epsilon;
+}
diff --git a/src/USER-UEF/fix_nh_uef.h b/src/USER-UEF/fix_nh_uef.h
new file mode 100644
index 0000000000..43f5bb46a9
--- /dev/null
+++ b/src/USER-UEF/fix_nh_uef.h
@@ -0,0 +1,128 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing Author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+
+#ifndef LMP_FIX_NH_UEF_H
+#define LMP_FIX_NH_UEF_H
+
+#include "fix_nh.h"
+
+namespace LAMMPS_NS {
+  // forward declaration
+  namespace UEF_utils {
+    class UEFBox;
+  };
+
+class FixNHUef : public FixNH {
+ public:
+  FixNHUef(class LAMMPS *, int, char **);
+  virtual ~FixNHUef();
+  virtual int setmask();
+  virtual void init();
+  virtual void setup(int);
+  virtual void pre_exchange();
+  virtual int pack_restart_data(double*);
+  virtual void restart(char *);
+  virtual void end_of_step();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void initial_integrate_respa(int, int, int);
+  virtual void final_integrate_respa(int, int);
+  virtual void post_run();
+  void get_rot(double[3][3]);
+  void get_ext_flags(bool*);
+  void get_box(double[3][3]);
+
+ protected:
+  virtual void remap();
+  virtual int size_restart_global();
+  virtual void nve_x();
+  virtual void nve_v();
+  void rotate_x(double [3][3]);
+  void inv_rotate_x(double[3][3]);
+  void rotate_v(double[3][3]);
+  void inv_rotate_v(double[3][3]);
+  void rotate_f(double[3][3]);
+  void inv_rotate_f(double[3][3]);
+  double strain[2],erate[2]; // strain/strain rate : [e_x, e_y]
+                             // always assume traceless e_z = -e_x-e_y
+
+  int rem;                   //this is for the narg kluge
+
+  UEF_utils::UEFBox *uefbox;      // interface for the special simulation box
+
+  double rot[3][3];          // rotation matrix
+  bool ext_flags[3];         // flags for external "free surfaces"
+  bool nearly_equal(double,double,double);
+  //bool rotate_output;      // experimental feature. Too many issues for now
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+This is a base class for FixNH so it will inherit most of its error/warning messages along with the following:
+
+E: Illegal fix nvt/npt/uef command
+
+Self-explanatory
+
+E: Keyword erate must be set for fix nvt/npt/uef command
+
+Self-explanatory.
+
+E: Simulation box must be triclinic for fix/nvt/npt/uef
+
+Self-explanatory.
+
+E: Only normal stresses can be controlled with fix/nvt/npt/uef
+
+The keywords xy xz and yz cannot be used for pressure control
+
+E: The ext keyword may only be used with iso pressure control
+
+Self-explanatory
+
+E: All controlled stresses must have the same value in fix/nvt/npt/uef
+
+Stress control is only possible when the stress specified for each dimension is the same
+
+E: Dimensions with controlled stresses must have same strain rate in fix/nvt/npt/uef
+
+Stress-controlled dimensions with the same strain rate must have the same target stress.
+
+E: Can't use another fix which changes box shape with fix/nvt/npt/uef
+
+The fix npt/nvt/uef command must have full control over the box shape. You cannot use a simultaneous fix deform command, for example.
+
+E: Pressure ID for fix/nvt/uef doesn't exist
+
+The compute pressure introduced via fix_modify does not exist
+
+E: Using fix nvt/npt/uef without a compute pressure/uef
+
+Self-explanatory.
+
+E: Using fix nvt/npt/uef without a compute temp/uef
+
+Self-explanatory.
+
+E: Initial box is not close enough to the expected uef box
+
+The initial box does not correspond to the shape required by the value of the strain keyword. If the default strain value of zero was used, the initial box is not cubic.
+
+*/
diff --git a/src/USER-UEF/fix_npt_uef.cpp b/src/USER-UEF/fix_npt_uef.cpp
new file mode 100644
index 0000000000..b8ab1eccf9
--- /dev/null
+++ b/src/USER-UEF/fix_npt_uef.cpp
@@ -0,0 +1,28 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#include "fix_npt_uef.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+FixNPTUef::FixNPTUef(LAMMPS *lmp, int narg, char **arg) :
+  FixNHUef(lmp, narg, arg)
+{
+  if (!tstat_flag)
+    error->all(FLERR,"Temperature control must be used with fix npt/uef");
+  if (!pstat_flag)
+    error->all(FLERR,"Pressure control must be used with fix npt/uef");
+}
diff --git a/src/USER-DPD/npair_halffull_newton_ssa.h b/src/USER-UEF/fix_npt_uef.h
similarity index 62%
rename from src/USER-DPD/npair_halffull_newton_ssa.h
rename to src/USER-UEF/fix_npt_uef.h
index 03903815b1..4c0cd28ae0 100644
--- a/src/USER-DPD/npair_halffull_newton_ssa.h
+++ b/src/USER-UEF/fix_npt_uef.h
@@ -9,29 +9,27 @@
    the GNU General Public License.
 
    See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
 ------------------------------------------------------------------------- */
 
-#ifdef NPAIR_CLASS
+#ifdef FIX_CLASS
 
-NPairStyle(halffull/newton/ssa,
-           NPairHalffullNewtonSSA,
-           NP_HALF_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON |
-           NP_ORTHO | NP_TRI | NP_SSA)
+FixStyle(npt/uef,FixNPTUef)
 
 #else
 
-#ifndef LMP_NPAIR_HALFFULL_NEWTON_SSA_H
-#define LMP_NPAIR_HALFFULL_NEWTON_SSA_H
+#ifndef LMP_FIX_NPT_UEF_H
+#define LMP_FIX_NPT_UEF_H
 
-#include "npair.h"
+#include "fix_nh_uef.h"
 
 namespace LAMMPS_NS {
 
-class NPairHalffullNewtonSSA : public NPair {
+class FixNPTUef : public FixNHUef {
  public:
-  NPairHalffullNewtonSSA(class LAMMPS *);
-  ~NPairHalffullNewtonSSA() {}
-  void build(class NeighList *);
+  FixNPTUef(class LAMMPS *, int, char **);
+  ~FixNPTUef() {}
 };
 
 }
@@ -41,4 +39,12 @@ class NPairHalffullNewtonSSA : public NPair {
 
 /* ERROR/WARNING messages:
 
+E: Temperature control must be used with fix npt uef
+
+Self-explanatory.
+
+E: Pressure control must be used with fix npt uef
+
+Self-explanatory.
+
 */
diff --git a/src/USER-UEF/fix_nvt_uef.cpp b/src/USER-UEF/fix_nvt_uef.cpp
new file mode 100644
index 0000000000..2fd4a28545
--- /dev/null
+++ b/src/USER-UEF/fix_nvt_uef.cpp
@@ -0,0 +1,30 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#include "fix_nvt_uef.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+FixNVTUef::FixNVTUef(LAMMPS *lmp, int narg, char **arg) :
+  FixNHUef(lmp, narg, arg)
+{
+  if (!tstat_flag)
+    error->all(FLERR,"Temperature control must be used with fix nvt/uef");
+  if (pstat_flag)
+    error->all(FLERR,"Pressure control can't be used with fix nvt/uef");
+}
+
+
diff --git a/src/USER-UEF/fix_nvt_uef.h b/src/USER-UEF/fix_nvt_uef.h
new file mode 100644
index 0000000000..718e36e756
--- /dev/null
+++ b/src/USER-UEF/fix_nvt_uef.h
@@ -0,0 +1,50 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nvt/uef,FixNVTUef)
+
+#else
+
+#ifndef LMP_FIX_NVT_UEF_H
+#define LMP_FIX_NVT_UEF_H
+
+#include "fix_nh_uef.h"
+
+namespace LAMMPS_NS {
+
+class FixNVTUef : public FixNHUef {
+ public:
+  FixNVTUef(class LAMMPS *, int, char **);
+  ~FixNVTUef(){}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Temperature control must be used with fix npt uef
+
+Self-explanatory.
+
+E: Pressure control must be used with fix npt uef
+
+Self-explanatory.
+
+*/
diff --git a/src/USER-UEF/uef_utils.cpp b/src/USER-UEF/uef_utils.cpp
new file mode 100644
index 0000000000..f270fe1d8b
--- /dev/null
+++ b/src/USER-UEF/uef_utils.cpp
@@ -0,0 +1,366 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing author: David Nicholson (MIT)
+-------------------------------------------------------------------------
+
+   This class contains functions to calculate the evolution of the periodic
+   simulation box under elongational flow as described by Matthew Dobson
+   in the arXiv preprint at http://arxiv.org/abs/1408.7078
+
+   Additionally, there are methods to do a lattice reduction to further
+   reduce the simulation box using the method of Igor Semaev at
+   http://link.springer.com/chapter/10.1007%2F3-540-44670-2_13
+*/
+
+#include 
+#include "uef_utils.h"
+
+namespace LAMMPS_NS {
+  namespace UEF_utils{
+
+UEFBox::UEFBox()
+{
+  // initial box (also an inverse eigenvector matrix of automorphisms)
+  double x = 0.327985277605681;
+  double y = 0.591009048506103;
+  double z = 0.736976229099578;
+  l0[0][0]= z; l0[0][1]= y; l0[0][2]= x;
+  l0[1][0]=-x; l0[1][1]= z; l0[1][2]=-y;
+  l0[2][0]=-y; l0[2][1]= x; l0[2][2]= z;
+  // spectra of the two automorpisms (log of eigenvalues)
+  w1[0]=-1.177725211523360;
+  w1[1]=-0.441448620566067;
+  w1[2]= 1.619173832089425;
+  w2[0]= w1[1];
+  w2[1]= w1[2];
+  w2[2]= w1[0];
+  // initialize theta
+  // strain = w1 * theta1 + w2 * theta2
+  theta[0]=theta[1]=0;
+
+
+  //set up the initial box l and change of basis matrix r
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+    {
+      l[k][j] = l0[k][j];
+      r[j][k]=(j==k);
+    }
+
+  // get the initial rotation and upper triangular matrix
+  rotation_matrix(rot, lrot ,l);
+
+  // this is just a way to calculate the automorphisms
+  // themselves, which play a minor role in the calculations
+  // it's overkill, but only called once
+  double t1[3][3];
+  double t1i[3][3];
+  double t2[3][3];
+  double t2i[3][3];
+  double l0t[3][3];
+  for (int k=0; k<3; ++k)
+    for (int j=0; j<3; ++j)
+    {
+      t1[k][j] = exp(w1[k])*l0[k][j];
+      t1i[k][j] = exp(-w1[k])*l0[k][j];
+      t2[k][j] = exp(w2[k])*l0[k][j];
+      t2i[k][j] = exp(-w2[k])*l0[k][j];
+      l0t[k][j] = l0[j][k];
+    }
+  mul_m2(l0t,t1);
+  mul_m2(l0t,t1i);
+  mul_m2(l0t,t2);
+  mul_m2(l0t,t2i);
+  for (int k=0; k<3; ++k)
+    for (int j=0; j<3; ++j)
+    {
+      a1[k][j] = round(t1[k][j]);
+      a1i[k][j] = round(t1i[k][j]);
+      a2[k][j] = round(t2[k][j]);
+      a2i[k][j] = round(t2i[k][j]);
+    }
+
+  // winv used to transform between
+  // strain increments and theta increments
+  winv[0][0] = w2[1];
+  winv[0][1] = -w2[0];
+  winv[1][0] = -w1[1];
+  winv[1][1] = w1[0];
+  double d = w1[0]*w2[1] - w2[0]*w1[1];
+  for (int k=0;k<2;k++)
+    for (int j=0;j<2;j++)
+      winv[k][j] /= d;
+}
+
+// get volume-correct r basis in: basis*cbrt(vol) = q*r
+void UEFBox::get_box(double x[3][3], double v)
+{
+  v = cbrtf(v);
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      x[k][j] = lrot[k][j]*v;
+}
+
+// get rotation matrix q in: basis = q*r
+void UEFBox::get_rot(double x[3][3])
+{
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      x[k][j]=rot[k][j];
+}
+
+// diagonal, incompressible deformation
+void UEFBox::step_deform(const double ex, const double ey)
+{
+  // increment theta values used in the reduction
+  theta[0] +=winv[0][0]*ex + winv[0][1]*ey;
+  theta[1] +=winv[1][0]*ex + winv[1][1]*ey;
+
+  // deformation of the box. reduce() needs to
+  // be called regularly or calculation will become
+  // unstable
+  double eps[3];
+  eps[0]=ex; eps[1] = ey; eps[2] = -ex-ey;
+  for (int k=0;k<3;k++)
+  {
+    eps[k] = exp(eps[k]);
+    l[k][0] = eps[k]*l[k][0];
+    l[k][1] = eps[k]*l[k][1];
+    l[k][2] = eps[k]*l[k][2];
+  }
+  rotation_matrix(rot,lrot, l);
+}
+// reuduce the current basis
+bool UEFBox::reduce()
+{
+  // determine how many times to apply the automorphisms
+  // and find new theta values
+  int f1 = round(theta[0]);
+  int f2 = round(theta[1]);
+  theta[0] -= f1;
+  theta[1] -= f2;
+
+  // store old change or basis matrix to determine if it
+  // changes
+  int r0[3][3];
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      r0[k][j]=r[k][j];
+
+  // this modifies the old change basis matrix to
+  // handle the case where the automorphism transforms
+  // the box but the reduced basis doesn't change
+  // (r0 should still equal r at the end)
+  if (f1 > 0) for (int k=0;k 0) for (int k=0;k (-q)*m = (-r) will hold row-wise
+  if (r[0][0] < 0){ neg_row(q,0); neg_row(r,0); }
+  if (r[1][1] < 0){ neg_row(q,1); neg_row(r,1); }
+  if (r[2][2] < 0){ neg_row(q,2); neg_row(r,2); }
+}
+
+
+
+//sort columns in order of increasing length
+void col_sort(double b[3][3],int r[3][3])
+{
+  if (col_prod(b,0,0)>col_prod(b,1,1))
+  {
+    col_swap(b,0,1);
+    col_swap(r,0,1);
+  }
+  if (col_prod(b,0,0)>col_prod(b,2,2))
+  {
+    col_swap(b,0,2);
+    col_swap(r,0,2);
+  }
+  if (col_prod(b,1,1)>col_prod(b,2,2))
+  {
+    col_swap(b,1,2);
+    col_swap(r,1,2);
+  }
+}
+
+
+// 1-2 reduction (Graham-Schmidt)
+void red12(double b[3][3],int r[3][3])
+{
+  int y = round(col_prod(b,0,1)/col_prod(b,0,0));
+  b[0][1] -= y*b[0][0];
+  b[1][1] -= y*b[1][0];
+  b[2][1] -= y*b[2][0];
+
+  r[0][1] -= y*r[0][0];
+  r[1][1] -= y*r[1][0];
+  r[2][1] -= y*r[2][0];
+  if (col_prod(b,1,1) < col_prod(b,0,0))
+  {
+    col_swap(b,0,1);
+    col_swap(r,0,1);
+    red12(b,r);
+  }
+}
+
+// The Semaev condition for a 3-reduced basis
+void red3(double b[3][3], int r[3][3])
+{
+  double b11 = col_prod(b,0,0);
+  double b22 = col_prod(b,1,1);
+  double b12 = col_prod(b,0,1);
+  double b13 = col_prod(b,0,2);
+  double b23 = col_prod(b,1,2);
+
+  double y2 =-(b23/b22-b12/b22*b13/b11)/(1-b12/b11*b12/b22);
+  double y1 =-(b13/b11-b12/b11*b23/b22)/(1-b12/b11*b12/b22);
+
+  int x1=0;
+  int x2=0;
+  double min = col_prod(b,2,2);
+  int x1v[2];
+  int x2v[2];
+  x1v[0] = floor(y1); x1v[1] = x1v[0]+1;
+  x2v[0] = floor(y2); x2v[1] = x2v[0]+1;
+  for (int k=0;k<2;k++)
+    for (int j=0;j<2;j++)
+    {
+      double a[3];
+      a[0] = b[0][2] + x1v[k]*b[0][0] + x2v[j]*b[0][1];
+      a[1] = b[1][2] + x1v[k]*b[1][0] + x2v[j]*b[1][1];
+      a[2] = b[2][2] + x1v[k]*b[2][0] + x2v[j]*b[2][1];
+      double val=a[0]*a[0]+a[1]*a[1]+a[2]*a[2];
+      if (val
+T col_prod(T x[3][3], int c1, int c2)
+{
+  return x[0][c1]*x[0][c2]+x[1][c1]*x[1][c2]+x[2][c1]*x[2][c2];
+}
+
+template
+void col_swap(T x[3][3], int c1, int c2)
+{
+  for (int k=0;k<3;k++)
+  {
+    T t = x[k][c2];
+    x[k][c2]=x[k][c1];
+    x[k][c1]=t;
+  }
+}
+
+template
+void neg_col(T x[3][3], int c1)
+{
+  x[0][c1] = -x[0][c1];
+  x[1][c1] = -x[1][c1];
+  x[2][c1] = -x[2][c1];
+}
+
+template
+void neg_row(T x[3][3], int c1)
+{
+  x[c1][0] = -x[c1][0];
+  x[c1][1] = -x[c1][1];
+  x[c1][2] = -x[c1][2];
+}
+
+template
+T det(T x[3][3])
+{
+  double val;
+  val  = x[0][0]*(x[1][1]*x[2][2] - x[1][2]*x[2][1]);
+  val -= x[0][1]*(x[1][0]*x[2][2] - x[1][2]*x[2][0]);
+  val += x[0][2]*(x[1][0]*x[2][1] - x[1][1]*x[2][0]);
+  return val;
+}
+
+template
+bool mat_same(T x1[3][3], T x2[3][3])
+{
+  bool v = true;
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      v &= (x1[k][j]==x2[k][j]);
+  return v;
+}
+
+template
+void mul_m1(T m1[3][3], const T m2[3][3])
+{
+  T t[3][3];
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      t[k][j]=m1[k][j];
+
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      m1[k][j] = t[k][0]*m2[0][j] + t[k][1]*m2[1][j] + t[k][2]*m2[2][j];
+}
+
+template
+void mul_m2(const T m1[3][3], T m2[3][3])
+{
+  T t[3][3];
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      t[k][j]=m2[k][j];
+
+  for (int k=0;k<3;k++)
+    for (int j=0;j<3;j++)
+      m2[k][j] = m1[k][0]*t[0][j] + m1[k][1]*t[1][j] + m1[k][2]*t[2][j];
+}
+
+}
+}
+#endif
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index d9794023b0..708592a25e 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -25,6 +25,7 @@
 #include "comm_tiled_kokkos.h"
 #include "domain_kokkos.h"
 #include "neighbor_kokkos.h"
+#include "memory_kokkos.h"
 #include "modify_kokkos.h"
 
 #else
@@ -37,6 +38,7 @@
 #include "comm_tiled.h"
 #include "domain.h"
 #include "neighbor.h"
+#include "memory.h"
 #include "modify.h"
 
 namespace LAMMPS_NS {
@@ -89,6 +91,13 @@ class NeighborKokkos : public Neighbor {
   ~NeighborKokkos() {}
 };
 
+class MemoryKokkos : public Memory {
+ public:
+  MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
+  ~MemoryKokkos() {}
+  void grow_kokkos(tagint **, tagint **, int, int, const char*) {}
+};
+
 class ModifyKokkos : public Modify {
  public:
   ModifyKokkos(class LAMMPS *lmp) : Modify(lmp) {}
@@ -99,7 +108,7 @@ class DAT {
  public:
   typedef double tdual_xfloat_1d;
   typedef double tdual_FFT_SCALAR_1d;
-  typedef int t_int_1d;
+  typedef int tdual_int_1d;
   typedef int tdual_int_2d;
 };
 
diff --git a/src/atom.cpp b/src/atom.cpp
index e46b1a7242..fa86046d23 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -103,7 +103,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   uCond = uMech = uChem = uCG = uCGnew = NULL;
   duChem = NULL;
   dpdTheta = NULL;
-  ssaAIR = NULL;
+
+  // USER-MESO
+
+  cc = cc_flux = NULL;
+  edpd_temp = edpd_flux = edpd_cv = NULL;
 
   // USER-SMD
 
@@ -169,7 +173,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
 
   rho_flag = e_flag = cv_flag = vest_flag = 0;
-  dpd_flag = 0;
+  dpd_flag = edpd_flag = tdpd_flag = 0;
 
   // USER-SMD
 
@@ -300,7 +304,12 @@ Atom::~Atom()
   memory->destroy(uCG);
   memory->destroy(uCGnew);
   memory->destroy(duChem);
-  memory->destroy(ssaAIR);
+
+  memory->destroy(cc);
+  memory->destroy(cc_flux);
+  memory->destroy(edpd_temp);
+  memory->destroy(edpd_flux);
+  memory->destroy(edpd_cv);
 
   memory->destroy(nspecial);
   memory->destroy(special);
@@ -335,9 +344,11 @@ Atom::~Atom()
     delete [] iname[i];
     memory->destroy(ivector[i]);
   }
-  for (int i = 0; i < ndvector; i++) {
-    delete [] dname[i];
-    memory->destroy(dvector[i]);
+  if (dvector != NULL) {
+    for (int i = 0; i < ndvector; i++) {
+      delete [] dname[i];
+      memory->destroy(dvector[i]);
+    }
   }
 
   memory->sfree(iname);
@@ -442,12 +453,12 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
   // if molecular system:
   // atom IDs must be defined
   // force atom map to be created
-  // map style may be reset by map_init() and its call to map_style_set()
+  // map style will be reset to array vs hash to by map_init()
 
   molecular = avec->molecular;
   if (molecular && tag_enable == 0)
     error->all(FLERR,"Atom IDs must be used for molecular systems");
-  if (molecular) map_style = 1;
+  if (molecular) map_style = 3;
 }
 
 /* ----------------------------------------------------------------------
@@ -582,6 +593,7 @@ void Atom::modify_params(int narg, char **arg)
                    "Atom_modify map command after simulation box is defined");
       if (strcmp(arg[iarg+1],"array") == 0) map_user = 1;
       else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2;
+      else if (strcmp(arg[iarg+1],"yes") == 0) map_user = 3;
       else error->all(FLERR,"Illegal atom_modify command");
       map_style = map_user;
       iarg += 2;
@@ -810,8 +822,8 @@ void Atom::deallocate_topology()
    call style-specific routine to parse line
 ------------------------------------------------------------------------- */
 
-void Atom::data_atoms(int n, char *buf, tagint id_offset, int type_offset,
-                      int shiftflag, double *shift)
+void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
+                      int type_offset, int shiftflag, double *shift)
 {
   int m,xptr,iptr;
   imageint imagedata;
@@ -936,6 +948,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, int type_offset,
         coord[2] >= sublo[2] && coord[2] < subhi[2]) {
       avec->data_atom(xdata,imagedata,values);
       if (id_offset) tag[nlocal-1] += id_offset;
+      if (mol_offset) molecule[nlocal-1] += mol_offset;
       if (type_offset) {
         type[nlocal-1] += type_offset;
         if (type[nlocal-1] > ntypes)
@@ -1019,8 +1032,8 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
     }
     itype += type_offset;
 
-    if (atom1 <= 0 || atom1 > map_tag_max ||
-        atom2 <= 0 || atom2 > map_tag_max)
+    if ((atom1 <= 0) || (atom1 > map_tag_max) ||
+        (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2))
       error->one(FLERR,"Invalid atom ID in Bonds section of data file");
     if (itype <= 0 || itype > nbondtypes)
       error->one(FLERR,"Invalid bond type in Bonds section of data file");
@@ -1073,9 +1086,10 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
     }
     itype += type_offset;
 
-    if (atom1 <= 0 || atom1 > map_tag_max ||
-        atom2 <= 0 || atom2 > map_tag_max ||
-        atom3 <= 0 || atom3 > map_tag_max)
+    if ((atom1 <= 0) || (atom1 > map_tag_max) ||
+        (atom2 <= 0) || (atom2 > map_tag_max) ||
+        (atom3 <= 0) || (atom3 > map_tag_max) ||
+        (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
       error->one(FLERR,"Invalid atom ID in Angles section of data file");
     if (itype <= 0 || itype > nangletypes)
       error->one(FLERR,"Invalid angle type in Angles section of data file");
@@ -1144,10 +1158,12 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
     }
     itype += type_offset;
 
-    if (atom1 <= 0 || atom1 > map_tag_max ||
-        atom2 <= 0 || atom2 > map_tag_max ||
-        atom3 <= 0 || atom3 > map_tag_max ||
-        atom4 <= 0 || atom4 > map_tag_max)
+    if ((atom1 <= 0) || (atom1 > map_tag_max) ||
+        (atom2 <= 0) || (atom2 > map_tag_max) ||
+        (atom3 <= 0) || (atom3 > map_tag_max) ||
+        (atom4 <= 0) || (atom4 > map_tag_max) ||
+        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
+        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
       error->one(FLERR,"Invalid atom ID in Dihedrals section of data file");
     if (itype <= 0 || itype > ndihedraltypes)
       error->one(FLERR,
@@ -1231,10 +1247,12 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
     }
     itype += type_offset;
 
-    if (atom1 <= 0 || atom1 > map_tag_max ||
-        atom2 <= 0 || atom2 > map_tag_max ||
-        atom3 <= 0 || atom3 > map_tag_max ||
-        atom4 <= 0 || atom4 > map_tag_max)
+    if ((atom1 <= 0) || (atom1 > map_tag_max) ||
+        (atom2 <= 0) || (atom2 > map_tag_max) ||
+        (atom3 <= 0) || (atom3 > map_tag_max) ||
+        (atom4 <= 0) || (atom4 > map_tag_max) ||
+        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
+        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
       error->one(FLERR,"Invalid atom ID in Impropers section of data file");
     if (itype <= 0 || itype > nimpropertypes)
       error->one(FLERR,
@@ -2194,6 +2212,7 @@ void *Atom::extract(char *name)
   if (strcmp(name, "damage") == 0) return (void *) damage;
 
   if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta;
+  if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp;
 
   return NULL;
 }
diff --git a/src/atom.h b/src/atom.h
index 0f84c8242f..62c2d64ca7 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -93,7 +93,13 @@ class Atom : protected Pointers {
   double *duChem;
   double *dpdTheta;
   int nspecies_dpd;
-  int *ssaAIR; // Shardlow Splitting Algorithm Active Interaction Region number
+
+  // USER-MESO package
+
+  double **cc, **cc_flux;        // cc = chemical concentration
+  double *edpd_temp,*edpd_flux;  // temperature and heat flux
+  double *edpd_cv;               // heat capacity 
+  int cc_species;
 
   // molecular info
 
@@ -138,7 +144,7 @@ class Atom : protected Pointers {
   int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag;
   int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag;
   int rho_flag,e_flag,cv_flag,vest_flag;
-  int dpd_flag;
+  int dpd_flag,edpd_flag,tdpd_flag;
 
   // USER-SMD package
 
@@ -223,7 +229,7 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, int, int, double *);
+  void data_atoms(int, char *, tagint, tagint, int, int, double *);
   void data_vels(int, char *, tagint);
   void data_bonds(int, char *, int *, tagint, int);
   void data_angles(int, char *, int *, tagint, int);
@@ -255,8 +261,8 @@ class Atom : protected Pointers {
   void update_callback(int);
 
   int find_custom(const char *, int &);
-  int add_custom(const char *, int);
-  void remove_custom(int, int);
+  virtual int add_custom(const char *, int);
+  virtual void remove_custom(int, int);
 
   virtual void sync_modify(ExecutionSpace, unsigned int, unsigned int) {}
 
diff --git a/src/atom_map.cpp b/src/atom_map.cpp
index bbfe014dec..4b1be77a06 100644
--- a/src/atom_map.cpp
+++ b/src/atom_map.cpp
@@ -57,7 +57,7 @@ void Atom::map_init(int check)
       map_nused = 0;
       map_free = 0;
       for (int i = 0; i < map_nhash; i++) map_hash[i].next = i+1;
-      map_hash[map_nhash-1].next = -1;
+      if (map_nhash > 0) map_hash[map_nhash-1].next = -1;
     }
 
   // recreating: delete old map and create new one for array or hash
@@ -298,12 +298,12 @@ int Atom::map_style_set()
   MPI_Allreduce(&max,&map_tag_max,1,MPI_LMP_TAGINT,MPI_MAX,world);
 
   // set map_style for new map
-  // if user-selected, use that setting
+  // if user-selected to array/hash, use that setting
   // else if map_tag_max > 1M, use hash
   // else use array
 
   int map_style_old = map_style;
-  if (map_user) map_style = map_user;
+  if (map_user == 1 || map_user == 2) map_style = map_user;
   else if (map_tag_max > 1000000) map_style = 2;
   else map_style = 1;
 
diff --git a/src/atom_masks.h b/src/atom_masks.h
index 119f09f273..8e29448488 100644
--- a/src/atom_masks.h
+++ b/src/atom_masks.h
@@ -42,6 +42,18 @@
 #define ENERGY_MASK    0x00010000
 #define VIRIAL_MASK    0x00020000
 
+// DPD
+
+#define DPDRHO_MASK       0x00040000
+#define DPDTHETA_MASK     0x00080000
+#define UCOND_MASK        0x00100000
+#define UMECH_MASK        0x00200000
+#define UCHEM_MASK        0x00400000
+#define UCG_MASK          0x00800000
+#define UCGNEW_MASK       0x01000000
+#define DUCHEM_MASK       0x02000000
+#define DVECTOR_MASK      0x04000000
+
 // granular
 
 #define RADIUS_MASK    0x00100000
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index a8fa982c00..14091cbb77 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -274,7 +274,7 @@ void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
    pack dihedral info for data file
 ------------------------------------------------------------------------- */
 
-void AtomVec::pack_dihedral(tagint **buf)
+int AtomVec::pack_dihedral(tagint **buf)
 {
   tagint *tag = atom->tag;
   int *num_dihedral = atom->num_dihedral;
@@ -291,25 +291,31 @@ void AtomVec::pack_dihedral(tagint **buf)
   if (newton_bond) {
     for (i = 0; i < nlocal; i++)
       for (j = 0; j < num_dihedral[i]; j++) {
-        buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
-        buf[m][1] = dihedral_atom1[i][j];
-        buf[m][2] = dihedral_atom2[i][j];
-        buf[m][3] = dihedral_atom3[i][j];
-        buf[m][4] = dihedral_atom4[i][j];
+        if (buf) {
+          buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
+          buf[m][1] = dihedral_atom1[i][j];
+          buf[m][2] = dihedral_atom2[i][j];
+          buf[m][3] = dihedral_atom3[i][j];
+          buf[m][4] = dihedral_atom4[i][j];
+        }
         m++;
       }
   } else {
     for (i = 0; i < nlocal; i++)
       for (j = 0; j < num_dihedral[i]; j++)
         if (tag[i] == dihedral_atom2[i][j]) {
-          buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
-          buf[m][1] = dihedral_atom1[i][j];
-          buf[m][2] = dihedral_atom2[i][j];
-          buf[m][3] = dihedral_atom3[i][j];
-          buf[m][4] = dihedral_atom4[i][j];
+          if (buf) {
+            buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
+            buf[m][1] = dihedral_atom1[i][j];
+            buf[m][2] = dihedral_atom2[i][j];
+            buf[m][3] = dihedral_atom3[i][j];
+            buf[m][4] = dihedral_atom4[i][j];
+          }
           m++;
         }
   }
+
+  return m;
 }
 
 /* ----------------------------------------------------------------------
@@ -330,7 +336,7 @@ void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
    pack improper info for data file
 ------------------------------------------------------------------------- */
 
-void AtomVec::pack_improper(tagint **buf)
+int AtomVec::pack_improper(tagint **buf)
 {
   tagint *tag = atom->tag;
   int *num_improper = atom->num_improper;
@@ -347,25 +353,31 @@ void AtomVec::pack_improper(tagint **buf)
   if (newton_bond) {
     for (i = 0; i < nlocal; i++)
       for (j = 0; j < num_improper[i]; j++) {
-        buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
-        buf[m][1] = improper_atom1[i][j];
-        buf[m][2] = improper_atom2[i][j];
-        buf[m][3] = improper_atom3[i][j];
-        buf[m][4] = improper_atom4[i][j];
+        if (buf) {
+          buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
+          buf[m][1] = improper_atom1[i][j];
+          buf[m][2] = improper_atom2[i][j];
+          buf[m][3] = improper_atom3[i][j];
+          buf[m][4] = improper_atom4[i][j];
+        }
         m++;
       }
   } else {
     for (i = 0; i < nlocal; i++)
       for (j = 0; j < num_improper[i]; j++)
         if (tag[i] == improper_atom2[i][j]) {
-          buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
-          buf[m][1] = improper_atom1[i][j];
-          buf[m][2] = improper_atom2[i][j];
-          buf[m][3] = improper_atom3[i][j];
-          buf[m][4] = improper_atom4[i][j];
+          if (buf) {
+            buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
+            buf[m][1] = improper_atom1[i][j];
+            buf[m][2] = improper_atom2[i][j];
+            buf[m][3] = improper_atom3[i][j];
+            buf[m][4] = improper_atom4[i][j];
+          }
           m++;
         }
   }
+
+  return m;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec.h b/src/atom_vec.h
index 698cdef2f5..5be955a06c 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -107,9 +107,9 @@ class AtomVec : protected Pointers {
   void write_bond(FILE *, int, tagint **, int);
   int pack_angle(tagint **);
   void write_angle(FILE *, int, tagint **, int);
-  void pack_dihedral(tagint **);
+  int pack_dihedral(tagint **);
   void write_dihedral(FILE *, int, tagint **, int);
-  void pack_improper(tagint **);
+  int pack_improper(tagint **);
   void write_improper(FILE *, int, tagint **, int);
 
   virtual int property_atom(char *) {return -1;}
diff --git a/src/balance.cpp b/src/balance.cpp
index c184a72d32..8f994466ad 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -782,7 +782,7 @@ void Balance::shift_setup(char *str, int nitermax_in, double thresh_in)
 
 int Balance::shift()
 {
-  int i,j,k,m,np,max;
+  int i,j,k,m,np;
   double mycost,totalcost;
   double *split;
 
diff --git a/src/comm.cpp b/src/comm.cpp
index 88edf98ca6..d997c2914f 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -696,10 +696,15 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag,
 
   if (maxbytes == 0) return;
 
+  // sanity check
+
+  if ((nbytes > 0) && inbuf == NULL)
+    error->one(FLERR,"Cannot put data on ring from NULL pointer");
+
   char *buf,*bufcopy;
   memory->create(buf,maxbytes,"comm:buf");
   memory->create(bufcopy,maxbytes,"comm:bufcopy");
-  memcpy(buf,inbuf,nbytes);
+  if (nbytes && inbuf) memcpy(buf,inbuf,nbytes);
 
   int next = me + 1;
   int prev = me - 1;
@@ -712,12 +717,12 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag,
       MPI_Send(buf,nbytes,MPI_CHAR,next,messtag,world);
       MPI_Wait(&request,&status);
       MPI_Get_count(&status,MPI_CHAR,&nbytes);
-      memcpy(buf,bufcopy,nbytes);
+      if (nbytes) memcpy(buf,bufcopy,nbytes);
     }
     if (self || loop < nprocs-1) callback(nbytes/nper,buf,ptr);
   }
 
-  if (outbuf) memcpy(outbuf,buf,nbytes);
+  if (nbytes && outbuf) memcpy(outbuf,buf,nbytes);
 
   memory->destroy(buf);
   memory->destroy(bufcopy);
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index 3c972b8244..06227b7a84 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -476,8 +476,7 @@ void CommBrick::forward_comm(int dummy)
     if (sendproc[iswap] != me) {
       if (comm_x_only) {
         if (size_forward_recv[iswap]) {
-          if (size_forward_recv[iswap]) buf = x[firstrecv[iswap]];
-          else buf = NULL;
+          buf = x[firstrecv[iswap]];
           MPI_Irecv(buf,size_forward_recv[iswap],MPI_DOUBLE,
                     recvproc[iswap],0,world,&request);
         }
@@ -547,8 +546,7 @@ void CommBrick::reverse_comm()
           MPI_Irecv(buf_recv,size_reverse_recv[iswap],MPI_DOUBLE,
                     sendproc[iswap],0,world,&request);
         if (size_reverse_send[iswap]) {
-          if (size_reverse_send[iswap]) buf = f[firstrecv[iswap]];
-          else buf = NULL;
+          buf = f[firstrecv[iswap]];
           MPI_Send(buf,size_reverse_send[iswap],MPI_DOUBLE,
                    recvproc[iswap],0,world);
         }
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
new file mode 100644
index 0000000000..d61fd06397
--- /dev/null
+++ b/src/compute_aggregate_atom.cpp
@@ -0,0 +1,316 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "compute_aggregate_atom.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "pair.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "group.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAggregateAtom::ComputeAggregateAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  aggregateID(NULL)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute aggregate/atom command");
+
+  double cutoff = force->numeric(FLERR,arg[3]);
+  cutsq = cutoff*cutoff;
+
+  if (atom->avec->bonds_allow == 0)
+    error->all(FLERR,"Compute aggregate/atom used when bonds are not allowed");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+  comm_forward = 1;
+  comm_reverse = 1;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAggregateAtom::~ComputeAggregateAtom()
+{
+  memory->destroy(aggregateID);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::init()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Cannot use compute aggregate/atom unless atoms have IDs");
+  if (force->bond == NULL)
+    error->all(FLERR,"Compute aggregate/atom requires a bond style to be defined");
+
+  if (force->pair == NULL)
+    error->all(FLERR,"Compute cluster/atom requires a pair style to be defined");
+  if (sqrt(cutsq) > force->pair->cutforce)
+    error->all(FLERR,
+               "Compute cluster/atom cutoff is longer than pairwise cutoff");
+
+  // need an occasional full neighbor list
+  // full required so that pair of atoms on 2 procs both set their clusterID
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"aggregate/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute aggregate/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::init_list(int id, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::compute_peratom()
+{
+  int i,j,k;
+
+  invoked_peratom = update->ntimestep;
+
+  // grow aggregateID array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(aggregateID);
+    nmax = atom->nmax;
+    memory->create(aggregateID,nmax,"aggregate/atom:aggregateID");
+    vector_atom = aggregateID;
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+  // on the first step of a run, set preflag to one in neighbor->build_one(...)
+
+  if (update->firststep == update->ntimestep) neighbor->build_one(list,1);
+  else neighbor->build_one(list);
+
+  // if group is dynamic, insure ghost atom masks are current
+
+  if (group->dynamic[igroup]) {
+    commflag = 0;
+    comm->forward_comm_compute(this);
+  }
+
+  // each atom starts in its own aggregate,
+
+  int nlocal = atom->nlocal;
+  int inum = list->inum;
+  tagint *tag = atom->tag;
+  int *mask = atom->mask;
+  int *num_bond = atom->num_bond;
+  int **bond_type = atom->bond_type;
+  tagint **bond_atom = atom->bond_atom;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  double **x = atom->x;
+
+  for (i = 0; i < nlocal + atom->nghost; i++)
+    if (mask[i] & groupbit) aggregateID[i] = tag[i];
+    else aggregateID[i] = 0;
+
+  // loop until no more changes on any proc:
+  // acquire aggregateIDs of ghost atoms
+  // loop over my atoms, and check atoms bound to it
+  // if both atoms are in aggregate, assign lowest aggregateID to both
+  // then loop over my atoms, checking distance to neighbors
+  // if both atoms are in cluster, assign lowest clusterID to both
+  // iterate until no changes in my atoms
+  // then check if any proc made changes
+
+  commflag = 1;
+
+  int change,done,anychange;
+
+  while (1) {
+    comm->forward_comm_compute(this);
+
+    // reverse communication when bonds are not stored on every processor
+
+    if (force->newton_bond)
+      comm->reverse_comm_compute(this);
+
+    change = 0;
+    while (1) {
+      done = 1;
+      for (i = 0; i < nlocal; i++) {
+        if (!(mask[i] & groupbit)) continue;
+
+        for (j = 0; j < num_bond[i]; j++) {
+          if (bond_type[i][j] == 0) continue;
+          k = atom->map(bond_atom[i][j]);
+          if (k < 0) continue;
+          if (!(mask[k] & groupbit)) continue;
+          if (aggregateID[i] == aggregateID[k]) continue;
+
+          aggregateID[i] = aggregateID[k] = MIN(aggregateID[i],aggregateID[k]);
+          done = 0;
+        }
+      }
+
+      for (int ii = 0; ii < inum; ii++) {
+        i = ilist[ii];
+        if (!(mask[i] & groupbit)) continue;
+
+        const double xtmp = x[i][0];
+        const double ytmp = x[i][1];
+        const double ztmp = x[i][2];
+        int *jlist = firstneigh[i];
+        const int jnum = numneigh[i];
+
+        for (int jj = 0; jj < jnum; jj++) {
+          j = jlist[jj];
+          j &= NEIGHMASK;
+          if (!(mask[j] & groupbit)) continue;
+          if (aggregateID[i] == aggregateID[j]) continue;
+
+          const double delx = xtmp - x[j][0];
+          const double dely = ytmp - x[j][1];
+          const double delz = ztmp - x[j][2];
+          const double rsq = delx*delx + dely*dely + delz*delz;
+          if (rsq < cutsq) {
+            aggregateID[i] = aggregateID[j]
+              = MIN(aggregateID[i],aggregateID[j]);
+            done = 0;
+          }
+        }
+      }
+      if (!done) change = 1;
+      if (done) break;
+    }
+
+    // stop if all procs are done
+
+    MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world);
+    if (!anychange) break;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeAggregateAtom::pack_forward_comm(int n, int *list, double *buf,
+                                          int pbc_flag, int *pbc)
+{
+  int i,j,m;
+
+  m = 0;
+  if (commflag) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = aggregateID[j];
+    }
+  } else {
+    int *mask = atom->mask;
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(mask[j]).d;
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  if (commflag)
+    for (i = first; i < last; i++) {
+      double x = buf[m++];
+
+      // only overwrite ghost IDs with values lower than current ones
+
+      aggregateID[i] = MIN(x,aggregateID[i]);
+    }
+  else {
+    int *mask = atom->mask;
+    for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeAggregateAtom::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = aggregateID[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    double x = buf[m++];
+
+    // only overwrite local IDs with values lower than current ones
+
+    aggregateID[j] = MIN(x,aggregateID[j]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeAggregateAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h
new file mode 100644
index 0000000000..dc2e1d7b40
--- /dev/null
+++ b/src/compute_aggregate_atom.h
@@ -0,0 +1,72 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(aggregate/atom,ComputeAggregateAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_AGGREGATE_ATOM_H
+#define LMP_COMPUTE_AGGREGATE_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeAggregateAtom : public Compute {
+ public:
+  ComputeAggregateAtom(class LAMMPS *, int, char **);
+  ~ComputeAggregateAtom();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_peratom();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  double memory_usage();
+
+ private:
+  int nmax,commflag;
+  double cutsq;
+  class NeighList *list;
+  double *aggregateID;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use compute aggregate/atom unless atoms have IDs
+
+Atom IDs are used to identify aggregates.
+
+E: Compute aggregate/atom requires a bond style to be defined
+
+This is so that a bond list is generated which is used to find aggregates.
+
+W: More than one compute aggregate/atom
+
+It is not efficient to use compute aggregate/atom  more than once.
+
+*/
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index 3f88095d77..c76b569462 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -39,7 +39,8 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
   distsq(NULL), nearest(NULL), centro(NULL)
 {
-  if (narg < 4 || narg > 6) error->all(FLERR,"Illegal compute centro/atom command");
+  if (narg < 4 || narg > 6)
+    error->all(FLERR,"Illegal compute centro/atom command");
 
   if (strcmp(arg[3],"fcc") == 0) nnn = 12;
   else if (strcmp(arg[3],"bcc") == 0) nnn = 8;
@@ -48,13 +49,14 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
   // default values
 
   axes_flag = 0;
-  
+
   // optional keywords
-  
+
   int iarg = 4;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"axes") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal compute centro/atom command3");
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute centro/atom command3");
       if (strcmp(arg[iarg+1],"yes") == 0) axes_flag = 1;
       else if (strcmp(arg[iarg+1],"no") == 0) axes_flag = 0;
       else error->all(FLERR,"Illegal compute centro/atom command2");
@@ -68,7 +70,7 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
   peratom_flag = 1;
   if (!axes_flag) size_peratom_cols = 0;
   else size_peratom_cols = 10;
-  
+
   nmax = 0;
   maxneigh = 0;
 }
@@ -137,7 +139,8 @@ void ComputeCentroAtom::compute_peratom()
       memory->destroy(array_atom);
       nmax = atom->nmax;
       memory->create(centro,nmax,"centro/atom:centro");
-      memory->create(array_atom,nmax,size_peratom_cols,"centro/atom:array_atom");
+      memory->create(array_atom,nmax,size_peratom_cols,
+                     "centro/atom:array_atom");
     }
   }
 
@@ -202,98 +205,98 @@ void ComputeCentroAtom::compute_peratom()
       }
 
       // check whether to include local crystal symmetry axes
-      
+
       if (!axes_flag) {
-	
-	// if not nnn neighbors, centro = 0.0
+        
+        // if not nnn neighbors, centro = 0.0
 
-	if (n < nnn) {
-	  centro[i] = 0.0;
-	  continue;
-	}
+        if (n < nnn) {
+          centro[i] = 0.0;
+          continue;
+        }
 
-	// store nnn nearest neighs in 1st nnn locations of distsq and nearest
+        // store nnn nearest neighs in 1st nnn locations of distsq and nearest
 
-	select2(nnn,n,distsq,nearest);
+        select2(nnn,n,distsq,nearest);
 
-	// R = Ri + Rj for each of npairs i,j pairs among nnn neighbors
-	// pairs = squared length of each R
+        // R = Ri + Rj for each of npairs i,j pairs among nnn neighbors
+        // pairs = squared length of each R
 
-	n = 0;
-	for (j = 0; j < nnn; j++) {
-	  jj = nearest[j];
-	  for (k = j+1; k < nnn; k++) {
-	    kk = nearest[k];
-	    delx = x[jj][0] + x[kk][0] - 2.0*xtmp;
-	    dely = x[jj][1] + x[kk][1] - 2.0*ytmp;
-	    delz = x[jj][2] + x[kk][2] - 2.0*ztmp;
-	    pairs[n++] = delx*delx + dely*dely + delz*delz;
+        n = 0;
+        for (j = 0; j < nnn; j++) {
+          jj = nearest[j];
+          for (k = j+1; k < nnn; k++) {
+            kk = nearest[k];
+            delx = x[jj][0] + x[kk][0] - 2.0*xtmp;
+            dely = x[jj][1] + x[kk][1] - 2.0*ytmp;
+            delz = x[jj][2] + x[kk][2] - 2.0*ztmp;
+            pairs[n++] = delx*delx + dely*dely + delz*delz;
 
-	  }
-	}
-	
+          }
+        }
+        
       } else {
-	
-	// calculate local crystal symmetry axes
+        
+        // calculate local crystal symmetry axes
 
-	// rsq1, rsq2 are two smallest values of R^2 
-	// R1, R2 are corresponding vectors Ri - Rj
-	// R3 is normal to R1, R2
+        // rsq1, rsq2 are two smallest values of R^2
+        // R1, R2 are corresponding vectors Ri - Rj
+        // R3 is normal to R1, R2
 
-	double rsq1,rsq2;
+        double rsq1,rsq2;
 
-	double* r1 = &array_atom[i][1];
-	double* r2 = &array_atom[i][4];
-	double* r3 = &array_atom[i][7];
-	
-	if (n < nnn) {
-	  centro[i] = 0.0;
-	  MathExtra::zero3(r1);
-	  MathExtra::zero3(r2);
-	  MathExtra::zero3(r3);
-	  continue;
-	}
+        double* r1 = &array_atom[i][1];
+        double* r2 = &array_atom[i][4];
+        double* r3 = &array_atom[i][7];
+        
+        if (n < nnn) {
+          centro[i] = 0.0;
+          MathExtra::zero3(r1);
+          MathExtra::zero3(r2);
+          MathExtra::zero3(r3);
+          continue;
+        }
 
-	// store nnn nearest neighs in 1st nnn locations of distsq and nearest
+        // store nnn nearest neighs in 1st nnn locations of distsq and nearest
 
-	select2(nnn,n,distsq,nearest);
+        select2(nnn,n,distsq,nearest);
 
-	n = 0;
-	rsq1 = rsq2 = cutsq;
-	for (j = 0; j < nnn; j++) {
-	  jj = nearest[j];
-	  for (k = j+1; k < nnn; k++) {
-	    kk = nearest[k];
-	    delx = x[jj][0] + x[kk][0] - 2.0*xtmp;
-	    dely = x[jj][1] + x[kk][1] - 2.0*ytmp;
-	    delz = x[jj][2] + x[kk][2] - 2.0*ztmp;
-	    double rsq = delx*delx + dely*dely + delz*delz;
-	    pairs[n++] = rsq;
-	    
-	    if (rsq < rsq2) {
-	      if (rsq < rsq1) {
-		rsq2 = rsq1;
-		MathExtra::copy3(r1, r2);
-		rsq1 = rsq;
-		MathExtra::sub3(x[jj],x[kk],r1);
-	      } else {
-		rsq2 = rsq;
-		MathExtra::sub3(x[jj],x[kk],r2);
-	      }
+        n = 0;
+        rsq1 = rsq2 = cutsq;
+        for (j = 0; j < nnn; j++) {
+          jj = nearest[j];
+          for (k = j+1; k < nnn; k++) {
+            kk = nearest[k];
+            delx = x[jj][0] + x[kk][0] - 2.0*xtmp;
+            dely = x[jj][1] + x[kk][1] - 2.0*ytmp;
+            delz = x[jj][2] + x[kk][2] - 2.0*ztmp;
+            double rsq = delx*delx + dely*dely + delz*delz;
+            pairs[n++] = rsq;
+        
+            if (rsq < rsq2) {
+              if (rsq < rsq1) {
+                rsq2 = rsq1;
+                MathExtra::copy3(r1, r2);
+                rsq1 = rsq;
+                MathExtra::sub3(x[jj],x[kk],r1);
+              } else {
+                rsq2 = rsq;
+                MathExtra::sub3(x[jj],x[kk],r2);
+              }
             }
-	  }
-	}
+          }
+        }
 
-	MathExtra::cross3(r1,r2,r3);
-	MathExtra::norm3(r1);
-	MathExtra::norm3(r2);
-	MathExtra::norm3(r3);
+        MathExtra::cross3(r1,r2,r3);
+        MathExtra::norm3(r1);
+        MathExtra::norm3(r2);
+        MathExtra::norm3(r3);
       }
-      
+
       // store nhalf smallest pair distances in 1st nhalf locations of pairs
-      
+
       select(nhalf,npairs,pairs);
-      
+
       // centrosymmetry = sum of nhalf smallest squared values
 
       value = 0.0;
@@ -303,9 +306,9 @@ void ComputeCentroAtom::compute_peratom()
     } else {
       centro[i] = 0.0;
       if (axes_flag) {
-	MathExtra::zero3(&array_atom[i][1]);
-	MathExtra::zero3(&array_atom[i][4]);
-	MathExtra::zero3(&array_atom[i][7]);
+        MathExtra::zero3(&array_atom[i][1]);
+        MathExtra::zero3(&array_atom[i][4]);
+        MathExtra::zero3(&array_atom[i][7]);
       }
     }
   }
@@ -316,10 +319,11 @@ void ComputeCentroAtom::compute_peratom()
     for (ii = 0; ii < inum; ii++) {
       i = ilist[ii];
       if (mask[i] & groupbit)
-	array_atom[i][0] = centro[i];
+        array_atom[i][0] = centro[i];
     }
 }
 
+
 /* ----------------------------------------------------------------------
    2 select routines from Numerical Recipes (slightly modified)
    find k smallest values in array of length n
@@ -434,5 +438,6 @@ void ComputeCentroAtom::select2(int k, int n, double *arr, int *iarr)
 double ComputeCentroAtom::memory_usage()
 {
   double bytes = nmax * sizeof(double);
+  if (axes_flag) bytes += size_peratom_cols*nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index f1052bb85a..d08f462907 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -218,10 +218,10 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
       if (limit && !compress) limitfirst = 1;
       iarg += 2;
       if (limit) {
-        if (iarg+1 > narg)
+        if (iarg > narg)
           error->all(FLERR,"Illegal compute chunk/atom command");
-        if (strcmp(arg[iarg+1],"max") == 0) limitstyle = LIMITMAX;
-        else if (strcmp(arg[iarg+1],"exact") == 0) limitstyle = LIMITEXACT;
+        if (strcmp(arg[iarg],"max") == 0) limitstyle = LIMITMAX;
+        else if (strcmp(arg[iarg],"exact") == 0) limitstyle = LIMITEXACT;
         else error->all(FLERR,"Illegal compute chunk/atom command");
         iarg++;
       }
@@ -712,13 +712,14 @@ void ComputeChunkAtom::compute_ichunk()
     return;
   }
 
-  invoked_ichunk = update->ntimestep;
-
   // assign chunk IDs to atoms
   // will exclude atoms not in group or in optional region
   // already invoked if this is same timestep as last setup_chunks()
+  // however, when between runs or using rerun, we need it again.
 
-  if (update->ntimestep > invoked_setup) assign_chunk_ids();
+  if ((update->ntimestep > invoked_setup) || (invoked_ichunk < 0)) assign_chunk_ids();
+
+  invoked_ichunk = update->ntimestep;
 
   // compress chunk IDs via hash of the original uncompressed IDs
   // also apply discard rule except for binning styles which already did
@@ -1808,13 +1809,13 @@ void ComputeChunkAtom::atom2binsphere()
     }
     yremap = x[i][1];
     if (periodicity[1]) {
-      if (xremap < boxlo[1]) yremap += prd[1];
-      if (xremap >= boxhi[1]) yremap -= prd[1];
+      if (yremap < boxlo[1]) yremap += prd[1];
+      if (yremap >= boxhi[1]) yremap -= prd[1];
     }
     zremap = x[i][2];
     if (periodicity[2]) {
-      if (xremap < boxlo[2]) zremap += prd[2];
-      if (xremap >= boxhi[2]) zremap -= prd[2];
+      if (zremap < boxlo[2]) zremap += prd[2];
+      if (zremap >= boxhi[2]) zremap -= prd[2];
     }
 
     dx = xremap - sorigin[0];
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 80c002d39f..9a7df03e49 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -63,7 +63,7 @@ void ComputeClusterAtom::init()
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs");
   if (force->pair == NULL)
-    error->all(FLERR,"Compute cluster/atom requires a pair style be defined");
+    error->all(FLERR,"Compute cluster/atom requires a pair style to be defined");
   if (sqrt(cutsq) > force->pair->cutforce)
     error->all(FLERR,
                "Compute cluster/atom cutoff is longer than pairwise cutoff");
@@ -112,8 +112,10 @@ void ComputeClusterAtom::compute_peratom()
   }
 
   // invoke full neighbor list (will copy or build if necessary)
+  // on the first step of a run, set preflag to one in neighbor->build_one(...)
 
-  neighbor->build_one(list);
+  if (update->firststep == update->ntimestep) neighbor->build_one(list,1);
+  else neighbor->build_one(list);
 
   inum = list->inum;
   ilist = list->ilist;
diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h
index aae4747781..253396b40e 100644
--- a/src/compute_cluster_atom.h
+++ b/src/compute_cluster_atom.h
@@ -59,7 +59,7 @@ E: Cannot use compute cluster/atom unless atoms have IDs
 
 Atom IDs are used to identify clusters.
 
-E: Compute cluster/atom requires a pair style be defined
+E: Compute cluster/atom requires a pair style to be defined
 
 This is so that the pair style defines a cutoff distance which
 is used to find clusters.
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
new file mode 100644
index 0000000000..8606f54933
--- /dev/null
+++ b/src/compute_fragment_atom.cpp
@@ -0,0 +1,244 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_fragment_atom.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "update.h"
+#include "modify.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "group.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeFragmentAtom::ComputeFragmentAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  fragmentID(NULL)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute fragment/atom command");
+
+  if (atom->avec->bonds_allow == 0)
+    error->all(FLERR,"Compute fragment/atom used when bonds are not allowed");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+  comm_forward = 1;
+  comm_reverse = 1;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeFragmentAtom::~ComputeFragmentAtom()
+{
+  memory->destroy(fragmentID);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::init()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs");
+  if (force->bond == NULL)
+    error->all(FLERR,"Compute fragment/atom requires a bond style to be defined");
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"fragment/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute fragment/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::compute_peratom()
+{
+  int i,j,k;
+
+  invoked_peratom = update->ntimestep;
+
+  // grow fragmentID array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(fragmentID);
+    nmax = atom->nmax;
+    memory->create(fragmentID,nmax,"fragment/atom:fragmentID");
+    vector_atom = fragmentID;
+  }
+
+  // if group is dynamic, insure ghost atom masks are current
+
+  if (group->dynamic[igroup]) {
+    commflag = 0;
+    comm->forward_comm_compute(this);
+  }
+
+  // each atom starts in its own fragment,
+
+  int nlocal = atom->nlocal;
+  tagint *tag = atom->tag;
+  int *mask = atom->mask;
+  int *num_bond = atom->num_bond;
+  int **bond_type = atom->bond_type;
+  tagint **bond_atom = atom->bond_atom;
+
+  for (i = 0; i < nlocal + atom->nghost; i++)
+    if (mask[i] & groupbit) fragmentID[i] = tag[i];
+    else fragmentID[i] = 0;
+
+  // loop until no more changes on any proc:
+  // acquire fragmentIDs of ghost atoms
+  // loop over my atoms, and check atoms bound to it
+  // if both atoms are in fragment, assign lowest fragmentID to both
+  // iterate until no changes in my atoms
+  // then check if any proc made changes
+
+  commflag = 1;
+
+  int change,done,anychange;
+
+  while (1) {
+    comm->forward_comm_compute(this);
+
+    // reverse communication when bonds are not stored on every processor
+
+    if (force->newton_bond)
+      comm->reverse_comm_compute(this);
+
+    change = 0;
+    while (1) {
+      done = 1;
+      for (i = 0; i < nlocal; i++) {
+        if (!(mask[i] & groupbit)) continue;
+
+        for (j = 0; j < num_bond[i]; j++) {
+          if (bond_type[i][j] == 0) continue;
+          k = atom->map(bond_atom[i][j]);
+          if (k < 0) continue;
+          if (!(mask[k] & groupbit)) continue;
+          if (fragmentID[i] == fragmentID[k]) continue;
+
+          fragmentID[i] = fragmentID[k] = MIN(fragmentID[i],fragmentID[k]);
+          done = 0;
+        }
+      }
+      if (!done) change = 1;
+      if (done) break;
+    }
+
+    // stop if all procs are done
+
+    MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world);
+    if (!anychange) break;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeFragmentAtom::pack_forward_comm(int n, int *list, double *buf,
+                                          int pbc_flag, int *pbc)
+{
+  int i,j,m;
+
+  m = 0;
+  if (commflag) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = fragmentID[j];
+    }
+  } else {
+    int *mask = atom->mask;
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(mask[j]).d;
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  if (commflag)
+    for (i = first; i < last; i++) {
+      double x = buf[m++];
+
+      // only overwrite ghost IDs with values lower than current ones
+
+      fragmentID[i] = MIN(x,fragmentID[i]);
+    }
+  else {
+    int *mask = atom->mask;
+    for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeFragmentAtom::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = fragmentID[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    double x = buf[m++];
+
+    // only overwrite local IDs with values lower than current ones
+
+    fragmentID[j] = MIN(x,fragmentID[j]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeFragmentAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h
new file mode 100644
index 0000000000..2365b6028b
--- /dev/null
+++ b/src/compute_fragment_atom.h
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(fragment/atom,ComputeFragmentAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_FRAGMENT_ATOM_H
+#define LMP_COMPUTE_FRAGMENT_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeFragmentAtom : public Compute {
+ public:
+  ComputeFragmentAtom(class LAMMPS *, int, char **);
+  ~ComputeFragmentAtom();
+  void init();
+  void compute_peratom();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  double memory_usage();
+
+ private:
+  int nmax,commflag;
+  double *fragmentID;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use compute fragment/atom unless atoms have IDs
+
+Atom IDs are used to identify fragments.
+
+E: Compute fragment/atom requires a bond style to be defined
+
+This is so that a bond list is generated which is used to find fragments.
+
+W: More than one compute fragment/atom
+
+It is not efficient to use compute fragment/atom  more than once.
+
+*/
diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp
index 013036f364..85324651c1 100644
--- a/src/compute_hexorder_atom.cpp
+++ b/src/compute_hexorder_atom.cpp
@@ -154,8 +154,10 @@ void ComputeHexOrderAtom::compute_peratom()
   }
 
   // invoke full neighbor list (will copy or build if necessary)
+  // on the first step of a run, set preflag to one in neighbor->build_one(...)
 
-  neighbor->build_one(list);
+  if (update->firststep == update->ntimestep) neighbor->build_one(list,1);
+  else neighbor->build_one(list);
 
   inum = list->inum;
   ilist = list->ilist;
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index bc5a374fad..69cd87f96b 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -126,7 +126,7 @@ void ComputeMSDChunk::setup()
 
   if (fix->nrow == nchunk && fix->ncol == 3) return;
   fix->reset_global(nchunk,3);
-    
+
   double **cominit = fix->astore;
   for (int i = 0; i < nchunk; i++) {
     cominit[i][0] = comall[i][0];
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 90e2830e39..b443d56bf8 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -18,6 +18,7 @@
 
 #include 
 #include 
+#include 
 #include "compute_orientorder_atom.h"
 #include "atom.h"
 #include "update.h"
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index fde19a277a..80289c59b3 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -147,7 +147,7 @@ void ComputePressure::init()
   if (improperflag && atom->molecular && force->improper) nvirial++;
   if (fixflag)
     for (int i = 0; i < modify->nfix; i++)
-      if (modify->fix[i]->virial_flag) nvirial++;
+      if (modify->fix[i]->thermo_virial) nvirial++;
 
   if (nvirial) {
     vptr = new double*[nvirial];
@@ -161,7 +161,7 @@ void ComputePressure::init()
       vptr[nvirial++] = force->improper->virial;
     if (fixflag)
       for (int i = 0; i < modify->nfix; i++)
-        if (modify->fix[i]->virial_flag)
+        if (modify->fix[i]->thermo_virial)
           vptr[nvirial++] = modify->fix[i]->virial;
   }
 
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 167de4576d..bcb620f3b3 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -32,6 +32,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index fd6b091c25..8a012e6a67 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -359,6 +359,11 @@ void CreateAtoms::command(int narg, char **arg)
     }
   }
 
+  // Record wall time for atom creation
+
+  MPI_Barrier(world);
+  double time1 = MPI_Wtime();
+
   // clear ghost count and any ghost bonus data internal to AtomVec
   // same logic as beginning of Comm::exchange()
   // do it now b/c creating atoms will overwrite ghost atoms
@@ -525,6 +530,9 @@ void CreateAtoms::command(int narg, char **arg)
     if (domain->triclinic) domain->lamda2x(atom->nlocal);
   }
 
+  MPI_Barrier(world);
+  double time2 = MPI_Wtime();
+
   // clean up
 
   delete ranmol;
@@ -538,12 +546,16 @@ void CreateAtoms::command(int narg, char **arg)
   // print status
 
   if (comm->me == 0) {
-    if (screen)
+    if (screen) {
       fprintf(screen,"Created " BIGINT_FORMAT " atoms\n",
               atom->natoms-natoms_previous);
-    if (logfile)
+      fprintf(screen,"  Time spent = %g secs\n",time2-time1);
+    }
+    if (logfile) {
       fprintf(logfile,"Created " BIGINT_FORMAT " atoms\n",
               atom->natoms-natoms_previous);
+      fprintf(logfile,"  Time spent = %g secs\n",time2-time1);
+    }
   }
 
   // for MOLECULE mode:
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index c62c6df91c..48f12406b6 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -75,6 +75,8 @@ void CreateBonds::command(int narg, char **arg)
     btype = force->inumeric(FLERR,arg[1]);
     batom1 = force->tnumeric(FLERR,arg[2]);
     batom2 = force->tnumeric(FLERR,arg[3]);
+    if (batom1 == batom2)
+      error->all(FLERR,"Illegal create_bonds command");
     iarg = 4;
   } else if (strcmp(arg[0],"single/angle") == 0) {
     style = SANGLE;
@@ -83,6 +85,8 @@ void CreateBonds::command(int narg, char **arg)
     aatom1 = force->tnumeric(FLERR,arg[2]);
     aatom2 = force->tnumeric(FLERR,arg[3]);
     aatom3 = force->tnumeric(FLERR,arg[4]);
+    if ((aatom1 == aatom2) || (aatom1 == aatom3) || (aatom2 == aatom3))
+      error->all(FLERR,"Illegal create_bonds command");
     iarg = 5;
   } else if (strcmp(arg[0],"single/dihedral") == 0) {
     style = SDIHEDRAL;
@@ -92,6 +96,9 @@ void CreateBonds::command(int narg, char **arg)
     datom2 = force->tnumeric(FLERR,arg[3]);
     datom3 = force->tnumeric(FLERR,arg[4]);
     datom4 = force->tnumeric(FLERR,arg[5]);
+    if ((datom1 == datom2) || (datom1 == datom3) || (datom1 == datom4) ||
+        (datom2 == datom3) || (datom2 == datom4) || (datom3 == datom4))
+      error->all(FLERR,"Illegal create_bonds command");
     iarg = 6;
   } else error->all(FLERR,"Illegal create_bonds command");
 
@@ -202,7 +209,7 @@ void CreateBonds::many()
   comm->exchange();
   comm->borders();
   if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-  neighbor->build();
+  neighbor->build(1);
 
   // build neighbor list this command needs based on earlier request
 
@@ -338,6 +345,7 @@ void CreateBonds::single_bond()
     bond_atom[m][num_bond[m]] = batom2;
     num_bond[m]++;
   }
+  atom->nbonds++;
 
   if (force->newton_bond) return;
 
@@ -385,6 +393,7 @@ void CreateBonds::single_angle()
     angle_atom3[m][num_angle[m]] = aatom3;
     num_angle[m]++;
   }
+  atom->nangles++;
 
   if (force->newton_bond) return;
 
@@ -448,6 +457,7 @@ void CreateBonds::single_dihedral()
     dihedral_atom4[m][num_dihedral[m]] = datom4;
     num_dihedral[m]++;
   }
+  atom->ndihedrals++;
 
   if (force->newton_bond) return;
 
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 825426b2b6..a5b15f5f52 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -28,6 +28,7 @@
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
+#include "modify.h"
 
 #include 
 
@@ -310,7 +311,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
   comm->exchange();
   comm->borders();
   if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-  neighbor->build();
+  neighbor->build(1);
 
   // build neighbor list this command needs based on earlier request
 
diff --git a/src/domain.cpp b/src/domain.cpp
index 427f7785e8..bad5030373 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -772,7 +772,7 @@ void Domain::image_check()
       delz = unwrap[i][2] - unwrap[k][2];
 
       if (xperiodic && delx > xprd_half) flag = 1;
-      if (xperiodic && dely > yprd_half) flag = 1;
+      if (yperiodic && dely > yprd_half) flag = 1;
       if (dimension == 3 && zperiodic && delz > zprd_half) flag = 1;
       if (!xperiodic && delx > xprd) flag = 1;
       if (!yperiodic && dely > yprd) flag = 1;
diff --git a/src/dump.cpp b/src/dump.cpp
index 44098298ba..ddd958c25c 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -238,7 +238,7 @@ void Dump::init()
     int gcmcflag = 0;
     for (int i = 0; i < modify->nfix; i++)
       if ((strcmp(modify->fix[i]->style,"gcmc") == 0))
-	gcmcflag = 1;
+        gcmcflag = 1;
 
     if (sortcol == 0 && atom->tag_consecutive() && !gcmcflag) {
       tagint *tag = atom->tag;
@@ -898,7 +898,7 @@ void Dump::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"fileper") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
       if (!multiproc)
-	error->all(FLERR,"Cannot use dump_modify fileper "
+        error->all(FLERR,"Cannot use dump_modify fileper "
                    "without % in dump file name");
       int nper = force->inumeric(FLERR,arg[iarg+1]);
       if (nper <= 0) error->all(FLERR,"Illegal dump_modify command");
@@ -973,7 +973,7 @@ void Dump::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nfile") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
       if (!multiproc)
-	error->all(FLERR,"Cannot use dump_modify nfile "
+        error->all(FLERR,"Cannot use dump_modify nfile "
                    "without % in dump file name");
       int nfile = force->inumeric(FLERR,arg[iarg+1]);
       if (nfile <= 0) error->all(FLERR,"Illegal dump_modify command");
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index eedfb89992..0e5f57be6b 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -1345,7 +1345,7 @@ int DumpImage::modify_param(int narg, char **arg)
     if (atom->nbondtypes == 0)
       error->all(FLERR,"Dump modify bdiam not allowed with no bond types");
     int nlo,nhi;
-    force->bounds(FLERR,arg[1],atom->ntypes,nlo,nhi);
+    force->bounds(FLERR,arg[1],atom->nbondtypes,nlo,nhi);
     double diam = force->numeric(FLERR,arg[2]);
     if (diam <= 0.0) error->all(FLERR,"Illegal dump_modify command");
     for (int i = nlo; i <= nhi; i++) bdiamtype[i] = diam;
diff --git a/src/error.cpp b/src/error.cpp
index 0969507fc9..9193314fc8 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -115,10 +115,10 @@ void Error::all(const char *file, int line, const char *str)
   if (me == 0) {
     if (input && input->line) lastcmd = input->line;
     if (screen) fprintf(screen,"ERROR: %s (%s:%d)\n"
-		        "Last command: %s\n",
+                        "Last command: %s\n",
                         str,file,line,lastcmd);
     if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n"
-		         "Last command: %s\n",
+                         "Last command: %s\n",
                          str,file,line,lastcmd);
   }
 
@@ -152,9 +152,17 @@ void Error::all(const char *file, int line, const char *str)
 void Error::one(const char *file, int line, const char *str)
 {
   int me;
+  const char *lastcmd = (const char*)"(unknown)";
   MPI_Comm_rank(world,&me);
-  if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n",
-                      me,str,file,line);
+
+  if (input && input->line) lastcmd = input->line;
+  if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n"
+                      "Last command: %s\n",
+                      me,str,file,line,lastcmd);
+  if (logfile) fprintf(logfile,"ERROR on proc %d: %s (%s:%d)\n"
+                       "Last command: %s\n",
+                       me,str,file,line,lastcmd);
+
   if (universe->nworlds > 1)
     if (universe->uscreen)
       fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n",
diff --git a/src/finish.cpp b/src/finish.cpp
index 45e9226388..c22ecaae60 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -130,7 +130,7 @@ void Finish::end(int flag)
                           atom->natoms);
       if (logfile) fprintf(logfile,fmt1,time_loop,ntasks,update->nsteps,
                            atom->natoms);
-      
+
       // Gromacs/NAMD-style performance metric for suitable unit settings
 
       if ( timeflag && !minflag && !prdflag && !tadflag &&
@@ -144,7 +144,7 @@ void Finish::end(int flag)
         double one_fs = force->femtosecond;
         double t_step = ((double) time_loop) / ((double) update->nsteps);
         double step_t = 1.0/t_step;
-        
+
         if (strcmp(update->unit_style,"lj") == 0) {
           double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs;
           const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n";
@@ -161,7 +161,7 @@ void Finish::end(int flag)
       }
 
       // CPU use on MPI tasks and OpenMP threads
-      
+
       if (timeflag) {
         if (lmp->kokkos) {
           const char fmt2[] =
diff --git a/src/fix.cpp b/src/fix.cpp
index e6e8a292b9..297d184967 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -31,7 +31,7 @@ int Fix::instance_total = 0;
 
 /* ---------------------------------------------------------------------- */
 
-Fix::Fix(LAMMPS *lmp, int narg, char **arg) : 
+Fix::Fix(LAMMPS *lmp, int narg, char **arg) :
   Pointers(lmp),
   id(NULL), style(NULL), extlist(NULL), vector_atom(NULL), array_atom(NULL),
   vector_local(NULL), array_local(NULL), eatom(NULL), vatom(NULL)
@@ -61,6 +61,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) :
   force_reneighbor = 0;
   box_change_size = box_change_shape = box_change_domain = 0;
   thermo_energy = 0;
+  thermo_virial = 0;
   rigid_flag = 0;
   peatom_flag = 0;
   virial_flag = 0;
@@ -140,8 +141,20 @@ void Fix::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"energy") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
       if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) thermo_energy = 1;
-      else error->all(FLERR,"Illegal fix_modify command");
+      else if (strcmp(arg[iarg+1],"yes") == 0) {
+        if (!(THERMO_ENERGY & setmask()))
+          error->all(FLERR,"Illegal fix_modify command");
+        thermo_energy = 1;
+      } else error->all(FLERR,"Illegal fix_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"virial") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
+      if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) {
+        if (virial_flag == 0)
+          error->all(FLERR,"Illegal fix_modify command");
+        thermo_virial = 1;
+      } else error->all(FLERR,"Illegal fix_modify command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"respa") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
@@ -214,15 +227,22 @@ void Fix::ev_setup(int eflag, int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   setup for virial computation
-   see integrate::ev_set() for values of vflag (0-6)
-   fixes call this if use v_tally()
+   if thermo_virial is on:
+     setup for virial computation
+     see integrate::ev_set() for values of vflag (0-6)
+     fixes call this if use v_tally()
+   else: set evflag=0
 ------------------------------------------------------------------------- */
 
 void Fix::v_setup(int vflag)
 {
   int i,n;
 
+  if (!thermo_virial) {
+    evflag = 0;
+    return;
+  }
+
   evflag = 1;
 
   vflag_global = vflag % 4;
@@ -316,3 +336,56 @@ void Fix::v_tally(int n, int *list, double total, double *v)
     }
   }
 }
+
+/* ----------------------------------------------------------------------
+   tally virial into global and per-atom accumulators
+   i = local index of atom
+   v = total virial for the interaction
+   increment global virial by v
+   increment per-atom virial by v
+   this method can be used when fix computes forces in post_force()
+   and the force depends on a distance to some external object
+     e.g. fix wall/lj93: compute virial only on owned atoms
+------------------------------------------------------------------------- */
+
+void Fix::v_tally(int i, double *v)
+{
+  if (vflag_global) {
+    virial[0] += v[0];
+    virial[1] += v[1];
+    virial[2] += v[2];
+    virial[3] += v[3];
+    virial[4] += v[4];
+    virial[5] += v[5];
+  }
+
+  if (vflag_atom) {
+    vatom[i][0] += v[0];
+    vatom[i][1] += v[1];
+    vatom[i][2] += v[2];
+    vatom[i][3] += v[3];
+    vatom[i][4] += v[4];
+    vatom[i][5] += v[5];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally virial component into global and per-atom accumulators
+   n = index of virial component (0-5)
+   i = local index of atom
+   vn = nth component of virial for the interaction
+   increment nth component of global virial by vn
+   increment nth component of per-atom virial by vn
+   this method can be used when fix computes forces in post_force()
+   and the force depends on a distance to some external object
+     e.g. fix wall/lj93: compute virial only on owned atoms
+------------------------------------------------------------------------- */
+
+void Fix::v_tally(int n, int i, double vn)
+{
+  if (vflag_global)
+    virial[n] += vn;
+
+  if (vflag_atom)
+    vatom[i][n] += vn;
+}
diff --git a/src/fix.h b/src/fix.h
index d91937848a..21dfc955a8 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -36,6 +36,7 @@ class Fix : protected Pointers {
 
   bigint next_reneighbor;        // next timestep to force a reneighboring
   int thermo_energy;             // 1 if fix_modify enabled ThEng, 0 if not
+  int thermo_virial;             // 1 if fix_modify enabled ThVir, 0 if not
   int nevery;                    // how often to call an end_of_step fix
   int rigid_flag;                // 1 if Fix integrates rigid bodies, 0 if not
   int peatom_flag;               // 1 if Fix contributes per-atom eng, 0 if not
@@ -112,6 +113,7 @@ class Fix : protected Pointers {
   virtual void setup(int) {}
   virtual void setup_pre_exchange() {}
   virtual void setup_pre_neighbor() {}
+  virtual void setup_post_neighbor() {}
   virtual void setup_pre_force(int) {}
   virtual void setup_pre_reverse(int, int) {}
   virtual void min_setup(int) {}
@@ -119,6 +121,7 @@ class Fix : protected Pointers {
   virtual void post_integrate() {}
   virtual void pre_exchange() {}
   virtual void pre_neighbor() {}
+  virtual void post_neighbor() {}
   virtual void pre_force(int) {}
   virtual void pre_reverse(int,int) {}
   virtual void post_force(int) {}
@@ -154,6 +157,7 @@ class Fix : protected Pointers {
 
   virtual void min_pre_exchange() {}
   virtual void min_pre_neighbor() {}
+  virtual void min_post_neighbor() {}
   virtual void min_pre_force(int) {}
   virtual void min_pre_reverse(int,int) {}
   virtual void min_post_force(int) {}
@@ -223,6 +227,8 @@ class Fix : protected Pointers {
   void ev_tally(int, int *, double, double, double *);
   void v_setup(int);
   void v_tally(int, int *, double, double *);
+  void v_tally(int, double *);
+  void v_tally(int, int, double);
 
   // union data struct for packing 32-bit and 64-bit ints into double bufs
   // see atom_vec.h for documentation
@@ -241,25 +247,27 @@ namespace FixConst {
   static const int POST_INTEGRATE =          1<<1;
   static const int PRE_EXCHANGE =            1<<2;
   static const int PRE_NEIGHBOR =            1<<3;
-  static const int PRE_FORCE =               1<<4;
-  static const int PRE_REVERSE =             1<<5;
-  static const int POST_FORCE =              1<<6;
-  static const int FINAL_INTEGRATE =         1<<7;
-  static const int END_OF_STEP =             1<<8;
-  static const int POST_RUN =                1<<9;
-  static const int THERMO_ENERGY =           1<<10;
-  static const int INITIAL_INTEGRATE_RESPA = 1<<11;
-  static const int POST_INTEGRATE_RESPA =    1<<12;
-  static const int PRE_FORCE_RESPA =         1<<13;
-  static const int POST_FORCE_RESPA =        1<<14;
-  static const int FINAL_INTEGRATE_RESPA =   1<<15;
-  static const int MIN_PRE_EXCHANGE =        1<<16;
-  static const int MIN_PRE_NEIGHBOR =        1<<17;
-  static const int MIN_PRE_FORCE =           1<<18;
-  static const int MIN_PRE_REVERSE =         1<<19;
-  static const int MIN_POST_FORCE =          1<<20;
-  static const int MIN_ENERGY =              1<<21;
-  static const int FIX_CONST_LAST =          1<<22;
+  static const int POST_NEIGHBOR =           1<<4;
+  static const int PRE_FORCE =               1<<5;
+  static const int PRE_REVERSE =             1<<6;
+  static const int POST_FORCE =              1<<7;
+  static const int FINAL_INTEGRATE =         1<<8;
+  static const int END_OF_STEP =             1<<9;
+  static const int POST_RUN =                1<<10;
+  static const int THERMO_ENERGY =           1<<11;
+  static const int INITIAL_INTEGRATE_RESPA = 1<<12;
+  static const int POST_INTEGRATE_RESPA =    1<<13;
+  static const int PRE_FORCE_RESPA =         1<<14;
+  static const int POST_FORCE_RESPA =        1<<15;
+  static const int FINAL_INTEGRATE_RESPA =   1<<16;
+  static const int MIN_PRE_EXCHANGE =        1<<17;
+  static const int MIN_PRE_NEIGHBOR =        1<<18;
+  static const int MIN_POST_NEIGHBOR =       1<<19;
+  static const int MIN_PRE_FORCE =           1<<20;
+  static const int MIN_PRE_REVERSE =         1<<21;
+  static const int MIN_POST_FORCE =          1<<22;
+  static const int MIN_ENERGY =              1<<23;
+  static const int FIX_CONST_LAST =          1<<24;
 }
 
 }
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index 472d03f1f9..6b1e892279 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -16,7 +16,6 @@
 #include "fix_addforce.h"
 #include "atom.h"
 #include "atom_masks.h"
-#include "accelerator_kokkos.h"
 #include "update.h"
 #include "modify.h"
 #include "domain.h"
@@ -51,6 +50,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
+  virial_flag = 1;
 
   xstr = ystr = zstr = NULL;
 
@@ -237,10 +237,16 @@ void FixAddForce::post_force(int vflag)
   double **f = atom->f;
   int *mask = atom->mask;
   imageint *image = atom->image;
+  double v[6];
   int nlocal = atom->nlocal;
 
   if (update->ntimestep % nevery) return;
 
+  // energy and virial setup
+
+  if (vflag) v_setup(vflag);
+  else evflag = 0;
+
   if (lmp->kokkos)
     atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK),
                       (unsigned int) F_MASK);
@@ -283,6 +289,15 @@ void FixAddForce::post_force(int vflag)
         f[i][0] += xvalue;
         f[i][1] += yvalue;
         f[i][2] += zvalue;
+        if (evflag) {
+          v[0] = xvalue * unwrap[0];
+          v[1] = yvalue * unwrap[1];
+          v[2] = zvalue * unwrap[2];
+          v[3] = xvalue * unwrap[1];
+          v[4] = xvalue * unwrap[2];
+          v[5] = yvalue * unwrap[2];
+          v_tally(i,v);
+        }
       }
 
   // variable force, wrap with clear/add
@@ -290,6 +305,7 @@ void FixAddForce::post_force(int vflag)
   // wrap with clear/add
 
   } else {
+    double unwrap[3];
 
     modify->clearstep_compute();
 
@@ -307,20 +323,39 @@ void FixAddForce::post_force(int vflag)
 
     modify->addstep_compute(update->ntimestep + 1);
 
-    for (int i = 0; i < nlocal; i++)
+    for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
         if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
-        if (estyle == ATOM) foriginal[0] += sforce[i][3];
+        domain->unmap(x[i],image[i],unwrap);
+        if (xstyle == ATOM) xvalue = sforce[i][0];
+        if (ystyle == ATOM) yvalue = sforce[i][1];
+        if (zstyle == ATOM) zvalue = sforce[i][2];
+
+        if (estyle == ATOM) {
+          foriginal[0] += sforce[i][3];
+        } else {
+          if (xstyle) foriginal[0] -= xvalue*unwrap[0];
+          if (ystyle) foriginal[0] -= yvalue*unwrap[1];
+          if (zstyle) foriginal[0] -= zvalue*unwrap[2];
+        }
         foriginal[1] += f[i][0];
         foriginal[2] += f[i][1];
         foriginal[3] += f[i][2];
-        if (xstyle == ATOM) f[i][0] += sforce[i][0];
-        else if (xstyle) f[i][0] += xvalue;
-        if (ystyle == ATOM) f[i][1] += sforce[i][1];
-        else if (ystyle) f[i][1] += yvalue;
-        if (zstyle == ATOM) f[i][2] += sforce[i][2];
-        else if (zstyle) f[i][2] += zvalue;
+
+        if (xstyle) f[i][0] += xvalue;
+        if (ystyle) f[i][1] += yvalue;
+        if (zstyle) f[i][2] += zvalue;
+        if (evflag) {
+          v[0] = xstyle ? xvalue*unwrap[0] : 0.0;
+          v[1] = ystyle ? yvalue*unwrap[1] : 0.0;
+          v[2] = zstyle ? zvalue*unwrap[2] : 0.0;
+          v[3] = xstyle ? xvalue*unwrap[1] : 0.0;
+          v[4] = xstyle ? xvalue*unwrap[2] : 0.0;
+          v[5] = ystyle ? yvalue*unwrap[2] : 0.0;
+          v_tally(i, v);
+        }
       }
+    }
   }
 }
 
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 1060acd7bb..73df50c66c 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -63,6 +63,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   strcpy(idchunk,arg[6]);
 
   global_freq = nfreq;
+  peratom_freq = nfreq;
   no_change_box = 1;
 
   // expand args if any have wildcard character "*"
diff --git a/src/fix_external.cpp b/src/fix_external.cpp
index 85523b912c..a3b697bb2b 100644
--- a/src/fix_external.cpp
+++ b/src/fix_external.cpp
@@ -37,6 +37,7 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   virial_flag = 1;
+  thermo_virial = 1;
   extscalar = 1;
 
   if (strcmp(arg[3],"pf/callback") == 0) {
@@ -196,6 +197,7 @@ void FixExternal::set_energy_global(double caller_energy)
 
 void FixExternal::set_virial_global(double *caller_virial)
 {
+  if (!evflag) return;
   if (!vflag_global) return;
 
   for (int i = 0; i < 6; i++)
@@ -223,6 +225,7 @@ void FixExternal::set_virial_peratom(double **caller_virial)
 {
   int i,j;
 
+  if (!evflag) return;
   if (!vflag_atom) return;
 
   int nlocal = atom->nlocal;
diff --git a/src/fix_group.cpp b/src/fix_group.cpp
index fe2495d6c0..51abebdf29 100644
--- a/src/fix_group.cpp
+++ b/src/fix_group.cpp
@@ -33,7 +33,7 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixGroup::FixGroup(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
-idregion(NULL), idvar(NULL)
+idregion(NULL), idvar(NULL), idprop(NULL)
 {
   // dgroupbit = bitmask of dynamic group
   // group ID is last part of fix ID
@@ -49,6 +49,7 @@ idregion(NULL), idvar(NULL)
 
   regionflag = 0;
   varflag = 0;
+  propflag = 0;
   nevery = 1;
 
   int iarg = 3;
@@ -73,7 +74,17 @@ idregion(NULL), idvar(NULL)
       idvar = new char[n];
       strcpy(idvar,arg[iarg+1]);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"every") == 0) {
+    } else if (strcmp(arg[iarg],"property") == 0) {
+	  if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
+	  if (atom->find_custom(arg[iarg+1],typeflag) < 0)
+        error->all(FLERR,"Per atom property for group dynamic does not exist");
+      propflag = 1;
+      delete [] idprop;
+      int n = strlen(arg[iarg+1]) + 1;
+      idprop = new char[n];
+      strcpy(idprop,arg[iarg+1]);
+      iarg += 2;
+	} else if (strcmp(arg[iarg],"every") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
       nevery = force->inumeric(FLERR,arg[iarg+1]);
       if (nevery <= 0) error->all(FLERR,"Illegal group command");
@@ -88,6 +99,7 @@ FixGroup::~FixGroup()
 {
   delete [] idregion;
   delete [] idvar;
+  delete [] idprop;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -130,6 +142,12 @@ void FixGroup::init()
       error->all(FLERR,"Variable for group dynamic is invalid style");
   }
 
+  if (propflag) {
+    iprop = atom->find_custom(idprop,typeflag);
+    if (iprop < 0)
+      error->all(FLERR,"Per-atom property for group dynamic does not exist");
+  }
+
   // warn if any FixGroup is not at tail end of all post_integrate fixes
 
   Fix **fix = modify->fix;
@@ -188,6 +206,9 @@ void FixGroup::set_group()
   // invoke atom-style variable if defined
 
   double *var = NULL;
+  int *ivector = NULL;
+  double *dvector = NULL;
+
 
   if (varflag) {
     modify->clearstep_compute();
@@ -196,6 +217,12 @@ void FixGroup::set_group()
     modify->addstep_compute(update->ntimestep + nevery);
   }
 
+  // invoke per-atom property if defined
+
+  if (propflag && !typeflag) ivector = atom->ivector[iprop]; //check nlocal > 0?
+
+  if (propflag && typeflag) dvector = atom->dvector[iprop]; //check nlocal > 0?
+
   // update region in case it has a variable dependence or is dynamic
 
   if (regionflag) region->prematch();
@@ -214,6 +241,8 @@ void FixGroup::set_group()
       inflag = 1;
       if (regionflag && !region->match(x[i][0],x[i][1],x[i][2])) inflag = 0;
       if (varflag && var[i] == 0.0) inflag = 0;
+      if (propflag && !typeflag && ivector[i] == 0) inflag = 0;
+      if (propflag && typeflag && dvector[i] == 0) inflag = 0;
     } else inflag = 0;
 
     if (inflag) mask[i] |= gbit;
diff --git a/src/fix_group.h b/src/fix_group.h
index 6ed842578d..662325492b 100644
--- a/src/fix_group.h
+++ b/src/fix_group.h
@@ -36,9 +36,9 @@ class FixGroup : public Fix {
 
  private:
   int gbit,gbitinverse;
-  int regionflag,varflag;
-  int iregion,ivar;
-  char *idregion,*idvar;
+  int regionflag,varflag,propflag,typeflag;
+  int iregion,ivar,iprop;
+  char *idregion,*idvar,*idprop;
   class Region *region;
 
   int nlevels_respa;
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index 97e0ed6a7f..846531dbb9 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -127,7 +127,7 @@ void FixHeat::init()
   }
 
   // check for rigid bodies in region (done here for performance reasons)
-  if (modify->check_rigid_region_overlap(groupbit,domain->regions[iregion]))
+  if (iregion >= 0 && modify->check_rigid_region_overlap(groupbit,domain->regions[iregion]))
     error->warning(FLERR,"Cannot apply fix heat to atoms in rigid bodies");
 
   // cannot have 0 atoms in group
diff --git a/src/fix_shear_history.cpp b/src/fix_neigh_history.cpp
similarity index 55%
rename from src/fix_shear_history.cpp
rename to src/fix_neigh_history.cpp
index 17e78830f4..e8bfe840d8 100644
--- a/src/fix_shear_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -14,7 +14,7 @@
 #include 
 #include 
 #include 
-#include "fix_shear_history.h"
+#include "fix_neigh_history.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -29,16 +29,16 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{DEFAULT,NPARTNER,PERPARTNER};
+enum{DEFAULT,NPARTNER,PERPARTNER}; // also set in fix neigh/history/omp
 
 /* ---------------------------------------------------------------------- */
 
-FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) :
+FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  npartner(NULL), partner(NULL), shearpartner(NULL), pair(NULL), 
-  ipage(NULL), dpage(NULL)
+  npartner(NULL), partner(NULL), valuepartner(NULL), pair(NULL),
+  ipage_atom(NULL), dpage_atom(NULL), ipage_neigh(NULL), dpage_neigh(NULL)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix SHEAR_HISTORY command");
+  if (narg != 4) error->all(FLERR,"Illegal fix NEIGH_HISTORY command");
 
   restart_peratom = 1;
   create_attribute = 1;
@@ -48,9 +48,12 @@ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) :
   dnum = force->inumeric(FLERR,arg[3]);
   dnumbytes = dnum * sizeof(double);
 
+  zeroes = new double[dnum];
+  for (int i = 0; i < dnum; i++) zeroes[i] = 0.0;
+
   onesided = 0;
-  if (strcmp(id,"LINE_SHEAR_HISTORY") == 0) onesided = 1;
-  if (strcmp(id,"TRI_SHEAR_HISTORY") == 0) onesided = 1;
+  if (strcmp(id,"LINE_NEIGH_HISTORY") == 0) onesided = 1;
+  if (strcmp(id,"TRI_NEIGH_HISTORY") == 0) onesided = 1;
 
   if (newton_pair) comm_reverse = 1;   // just for single npartner value
                                        // variable-size history communicated via
@@ -65,11 +68,24 @@ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) :
 
   pgsize = oneatom = 0;
 
+  // other per-atom vectors
+
+  firstflag = NULL;
+  firstvalue = NULL;
+  maxatom = 0;
+
+  // per-atom and per-neighbor data structs
+
+  ipage_atom = NULL;
+  dpage_atom = NULL;
+  ipage_neigh = NULL;
+  dpage_neigh = NULL;
+
   // initialize npartner to 0 so neighbor list creation is OK the 1st time
 
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) npartner[i] = 0;
-  maxtouch = 0;
+  maxpartner = 0;
 
   nlocal_neigh = nall_neigh = 0;
   commflag = DEFAULT;
@@ -77,7 +93,7 @@ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
-FixShearHistory::~FixShearHistory()
+FixNeighHistory::~FixNeighHistory()
 {
   // unregister this fix so atom class doesn't invoke it any more
 
@@ -86,86 +102,111 @@ FixShearHistory::~FixShearHistory()
 
   // delete locally stored arrays
 
+  delete [] zeroes;
+
+  memory->sfree(firstflag);
+  memory->sfree(firstvalue);
+
   memory->destroy(npartner);
   memory->sfree(partner);
-  memory->sfree(shearpartner);
+  memory->sfree(valuepartner);
+
+  delete [] ipage_atom;
+  delete [] dpage_atom;
+  delete [] ipage_neigh;
+  delete [] dpage_neigh;
 
   // to better detect use-after-delete errors
 
+  firstflag = NULL;
+  firstvalue = NULL;
+
   pair = NULL;
   npartner = NULL;
   partner = NULL;
-  shearpartner = NULL;
-
-  delete [] ipage;
-  delete [] dpage;
+  valuepartner = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
 
-int FixShearHistory::setmask()
+int FixNeighHistory::setmask()
 {
   int mask = 0;
   mask |= PRE_EXCHANGE;
   mask |= MIN_PRE_EXCHANGE;
+  mask |= POST_NEIGHBOR;
+  mask |= MIN_POST_NEIGHBOR;
   return mask;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixShearHistory::init()
+void FixNeighHistory::init()
 {
   if (atom->tag_enable == 0)
-    error->all(FLERR,"Granular shear history requires atoms have IDs");
+    error->all(FLERR,"Neighbor history requires atoms have IDs");
 
   allocate_pages();
 }
 
 /* ----------------------------------------------------------------------
    create pages if first time or if neighbor pgsize/oneatom has changed
-   note that latter could cause shear history info to be discarded
+   note that latter could cause neighbor history info to be discarded
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::allocate_pages()
+void FixNeighHistory::allocate_pages()
 {
   int create = 0;
-  if (ipage == NULL) create = 1;
+  if (ipage_atom == NULL) create = 1;
   if (pgsize != neighbor->pgsize) create = 1;
   if (oneatom != neighbor->oneatom) create = 1;
 
   if (create) {
-    delete [] ipage;
-    delete [] dpage;
+    delete [] ipage_atom;
+    delete [] dpage_atom;
+    delete [] ipage_neigh;
+    delete [] dpage_neigh;
 
     pgsize = neighbor->pgsize;
     oneatom = neighbor->oneatom;
     int nmypage = comm->nthreads;
-    ipage = new MyPage[nmypage];
-    dpage = new MyPage[nmypage];
+    ipage_atom = new MyPage[nmypage];
+    dpage_atom = new MyPage[nmypage];
+    ipage_neigh = new MyPage[nmypage];
+    dpage_neigh = new MyPage[nmypage];
     for (int i = 0; i < nmypage; i++) {
-      ipage[i].init(oneatom,pgsize);
-      dpage[i].init(dnum*oneatom,dnum*pgsize);
+      ipage_atom[i].init(oneatom,pgsize);
+      dpage_atom[i].init(dnum*oneatom,dnum*pgsize);
+      ipage_neigh[i].init(oneatom,pgsize);
+      dpage_neigh[i].init(dnum*oneatom,dnum*pgsize);
     }
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixNeighHistory::setup_post_neighbor()
+{
+  post_neighbor();
+}
+
 /* ----------------------------------------------------------------------
-   copy shear partner info from neighbor lists to atom arrays
-   should be called whenever neighbor list stores current history info
-     and need to store the info with owned atoms
-   e.g. so atoms can migrate to new procs or between runs
-     when atoms may be added or deleted (neighbor list becomes out-of-date)
-   the next granular neigh list build will put this info back into neigh list
+   copy partner info from neighbor data structs (NDS) to atom arrays
+   should be called whenever NDS store current history info
+     and need to transfer the info to owned atoms
+   e.g. when atoms migrate to new procs, new neigh list built, or between runs
+     when atoms may be added or deleted (NDS becomes out-of-date)
+   the next post_neighbor() will put this info back into new NDS
    called during run before atom exchanges, including for restart files
    called at end of run via post_run()
    do not call during setup of run (setup_pre_exchange)
-     b/c there is no guarantee of a current neigh list (even on continued run)
+     b/c there is no guarantee of a current NDS (even on continued run)
    if run command does a 2nd run with pre = no, then no neigh list
      will be built, but old neigh list will still have the info
    onesided and newton on and newton off versions
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::pre_exchange()
+void FixNeighHistory::pre_exchange()
 {
   if (onesided) pre_exchange_onesided();
   else if (newton_pair) pre_exchange_newton();
@@ -178,60 +219,57 @@ void FixShearHistory::pre_exchange()
    only store history info with spheres
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::pre_exchange_onesided()
+void FixNeighHistory::pre_exchange_onesided()
 {
   int i,j,ii,jj,m,n,inum,jnum;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  int *touch,**firsttouch;
-  double *shear,*allshear,**firstshear;
+  int *allflags;
+  double *allvalues,*onevalues;
 
   // NOTE: all operations until very end are with nlocal_neigh <= current nlocal
   // b/c previous neigh list was built with nlocal_neigh
   // nlocal can be larger if other fixes added atoms at this pre_exchange()
 
-  // zero npartner for owned atoms
-  // clear 2 page data structures
+  // clear two paged data structures
 
-  for (i = 0; i < nlocal_neigh; i++) npartner[i] = 0;
-
-  ipage->reset();
-  dpage->reset();
+  ipage_atom->reset();
+  dpage_atom->reset();
 
   // 1st loop over neighbor list, I = sphere, J = tri
   // only calculate npartner for owned spheres
 
+  for (i = 0; i < nlocal_neigh; i++) npartner[i] = 0;
+
   tagint *tag = atom->tag;
   NeighList *list = pair->list;
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = list->listhistory->firstneigh;
-  firstshear = list->listhistory->firstdouble;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    touch = firsttouch[i];
+    allflags = firstflag[i];
 
     for (jj = 0; jj < jnum; jj++)
-      if (touch[jj]) npartner[i]++;
+      if (allflags[jj]) npartner[i]++;
   }
 
-  // get page chunks to store atom IDs and shear history for owned atoms
+  // get page chunks to store partner IDs and values for owned atoms
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     n = npartner[i];
-    partner[i] = ipage->get(n);
-    shearpartner[i] = dpage->get(dnum*n);
-    if (partner[i] == NULL || shearpartner[i] == NULL)
-      error->one(FLERR,"Shear history overflow, boost neigh_modify one");
+    partner[i] = ipage_atom->get(n);
+    valuepartner[i] = dpage_atom->get(dnum*n);
+    if (partner[i] == NULL || valuepartner[i] == NULL)
+      error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
   }
 
   // 2nd loop over neighbor list, I = sphere, J = tri
-  // store atom IDs and shear history for owned spheres
+  // store partner IDs and values for owned+ghost atoms
   // re-zero npartner to use as counter
 
   for (i = 0; i < nlocal_neigh; i++) npartner[i] = 0;
@@ -239,28 +277,28 @@ void FixShearHistory::pre_exchange_onesided()
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     jlist = firstneigh[i];
-    allshear = firstshear[i];
     jnum = numneigh[i];
-    touch = firsttouch[i];
+    allflags = firstflag[i];
+    allvalues = firstvalue[i];
 
     for (jj = 0; jj < jnum; jj++) {
-      if (touch[jj]) {
-        shear = &allshear[dnum*jj];
+      if (allflags[jj]) {
+        onevalues = &allvalues[dnum*jj];
         j = jlist[jj];
         j &= NEIGHMASK;
         m = npartner[i]++;
         partner[i][m] = tag[j];
-        memcpy(&shearpartner[i][dnum*m],shear,dnumbytes);
+        memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes);
       }
     }
   }
 
-  // set maxtouch = max # of partners of any owned atom
+  // set maxpartner = max # of partners of any owned atom
   // bump up comm->maxexchange_fix if necessary
-  
-  maxtouch = 0;
-  for (i = 0; i < nlocal_neigh; i++) maxtouch = MAX(maxtouch,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxtouch+1);
+
+  maxpartner = 0;
+  for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
+  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -269,50 +307,47 @@ void FixShearHistory::pre_exchange_onesided()
 }
 
 /* ----------------------------------------------------------------------
-   newton on version, for sphere/sphere contacts
-   performs reverse comm to acquire shear partner info from ghost atoms
+   newton ON version
+   performs reverse comm to acquire partner values from ghost atoms
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::pre_exchange_newton()
+void FixNeighHistory::pre_exchange_newton()
 {
   int i,j,ii,jj,m,n,inum,jnum;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  int *touch,**firsttouch;
-  double *shear,*shearj,*allshear,**firstshear;
+  int *allflags;
+  double *allvalues,*onevalues,*jvalues;
 
-  // NOTE: all operations until very end are with 
+  // NOTE: all operations until very end are with
   //   nlocal_neigh  <= current nlocal and nall_neigh
-  // b/c previous neigh list was built with nlocal_neigh,nghost_neigh
+  // b/c previous neigh list was built with nlocal_neigh & nghost_neigh
   // nlocal can be larger if other fixes added atoms at this pre_exchange()
 
-  // zero npartner for owned+ghost atoms
-  // clear 2 page data structures
+  // clear two paged data structures
 
-  for (i = 0; i < nall_neigh; i++) npartner[i] = 0;
-
-  ipage->reset();
-  dpage->reset();
+  ipage_atom->reset();
+  dpage_atom->reset();
 
   // 1st loop over neighbor list
   // calculate npartner for owned+ghost atoms
 
+  for (i = 0; i < nall_neigh; i++) npartner[i] = 0;
+
   tagint *tag = atom->tag;
   NeighList *list = pair->list;
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = list->listhistory->firstneigh;
-  firstshear = list->listhistory->firstdouble;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    touch = firsttouch[i];
+    allflags = firstflag[i];
 
     for (jj = 0; jj < jnum; jj++) {
-      if (touch[jj]) {
+      if (allflags[jj]) {
         npartner[i]++;
         j = jlist[jj];
         j &= NEIGHMASK;
@@ -326,29 +361,29 @@ void FixShearHistory::pre_exchange_newton()
   commflag = NPARTNER;
   comm->reverse_comm_fix(this,0);
 
-  // get page chunks to store atom IDs and shear history for owned+ghost atoms
+  // get page chunks to store partner IDs and values for owned+ghost atoms
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     n = npartner[i];
-    partner[i] = ipage->get(n);
-    shearpartner[i] = dpage->get(dnum*n);
-    if (partner[i] == NULL || shearpartner[i] == NULL) {
-      error->one(FLERR,"Shear history overflow, boost neigh_modify one");
+    partner[i] = ipage_atom->get(n);
+    valuepartner[i] = dpage_atom->get(dnum*n);
+    if (partner[i] == NULL || valuepartner[i] == NULL) {
+      error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
     }
   }
 
   for (i = nlocal_neigh; i < nall_neigh; i++) {
     n = npartner[i];
-    partner[i] = ipage->get(n);
-    shearpartner[i] = dpage->get(dnum*n);
-    if (partner[i] == NULL || shearpartner[i] == NULL) {
-      error->one(FLERR,"Shear history overflow, boost neigh_modify one");
+    partner[i] = ipage_atom->get(n);
+    valuepartner[i] = dpage_atom->get(dnum*n);
+    if (partner[i] == NULL || valuepartner[i] == NULL) {
+      error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
     }
   }
 
   // 2nd loop over neighbor list
-  // store atom IDs and shear history for owned+ghost atoms
+  // store partner IDs and values for owned+ghost atoms
   // re-zero npartner to use as counter
 
   for (i = 0; i < nall_neigh; i++) npartner[i] = 0;
@@ -356,40 +391,40 @@ void FixShearHistory::pre_exchange_newton()
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     jlist = firstneigh[i];
-    allshear = firstshear[i];
     jnum = numneigh[i];
-    touch = firsttouch[i];
+    allflags = firstflag[i];
+    allvalues = firstvalue[i];
 
     for (jj = 0; jj < jnum; jj++) {
-      if (touch[jj]) {
-        shear = &allshear[dnum*jj];
+      if (allflags[jj]) {
+        onevalues = &allvalues[dnum*jj];
         j = jlist[jj];
         j &= NEIGHMASK;
         m = npartner[i]++;
         partner[i][m] = tag[j];
-        memcpy(&shearpartner[i][dnum*m],shear,dnumbytes);
+        memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes);
         m = npartner[j]++;
         partner[j][m] = tag[i];
-        shearj = &shearpartner[j][dnum*m];
-        for (n = 0; n < dnum; n++) shearj[n] = -shear[n];
+        jvalues = &valuepartner[j][dnum*m];
+        for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
       }
     }
   }
 
   // perform reverse comm to augment
-  // owned atom partner/shearpartner with ghost info
+  // owned atom partner/valuepartner with ghost info
   // use variable variant b/c size of packed data can be arbitrarily large
   //   if many touching neighbors for large particle
 
   commflag = PERPARTNER;
   comm->reverse_comm_fix_variable(this);
 
-  // set maxtouch = max # of partners of any owned atom
+  // set maxpartner = max # of partners of any owned atom
   // bump up comm->maxexchange_fix if necessary
 
-  maxtouch = 0;
-  for (i = 0; i < nlocal_neigh; i++) maxtouch = MAX(maxtouch,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxtouch+1);
+  maxpartner = 0;
+  for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
+  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -398,49 +433,47 @@ void FixShearHistory::pre_exchange_newton()
 }
 
 /* ----------------------------------------------------------------------
-   newton off version, for sphere/sphere contacts
-   newton OFF works with smaller vectors that don't include ghost info
+   newton OFF version
+   do not need partner values from ghost atoms
+   assume J values are negative of I values
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::pre_exchange_no_newton()
+void FixNeighHistory::pre_exchange_no_newton()
 {
   int i,j,ii,jj,m,n,inum,jnum;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  int *touch,**firsttouch;
-  double *shear,*shearj,*allshear,**firstshear;
+  int *allflags;
+  double *allvalues,*onevalues,*jvalues;
 
   // NOTE: all operations until very end are with nlocal_neigh <= current nlocal
   // b/c previous neigh list was built with nlocal_neigh
   // nlocal can be larger if other fixes added atoms at this pre_exchange()
 
-  // zero npartner for owned atoms
-  // clear 2 page data structures
+  // clear two paged data structures
 
-  for (i = 0; i < nlocal_neigh; i++) npartner[i] = 0;
-
-  ipage->reset();
-  dpage->reset();
+  ipage_atom->reset();
+  dpage_atom->reset();
 
   // 1st loop over neighbor list
   // calculate npartner for owned atoms
 
+  for (i = 0; i < nlocal_neigh; i++) npartner[i] = 0;
+
   tagint *tag = atom->tag;
   NeighList *list = pair->list;
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  firsttouch = list->listhistory->firstneigh;
-  firstshear = list->listhistory->firstdouble;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    touch = firsttouch[i];
+    allflags = firstflag[i];
 
     for (jj = 0; jj < jnum; jj++) {
-      if (touch[jj]) {
+      if (allflags[jj]) {
         npartner[i]++;
         j = jlist[jj];
         j &= NEIGHMASK;
@@ -449,19 +482,19 @@ void FixShearHistory::pre_exchange_no_newton()
     }
   }
 
-  // get page chunks to store atom IDs and shear history for owned atoms
+  // get page chunks to store partner IDs and values for owned atoms
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     n = npartner[i];
-    partner[i] = ipage->get(n);
-    shearpartner[i] = dpage->get(dnum*n);
-    if (partner[i] == NULL || shearpartner[i] == NULL)
-      error->one(FLERR,"Shear history overflow, boost neigh_modify one");
+    partner[i] = ipage_atom->get(n);
+    valuepartner[i] = dpage_atom->get(dnum*n);
+    if (partner[i] == NULL || valuepartner[i] == NULL)
+      error->one(FLERR,"Neighbor history overflow, boost neigh_modify one");
   }
 
   // 2nd loop over neighbor list
-  // store atom IDs and shear history for owned atoms
+  // store partner IDs and values for owned+ghost atoms
   // re-zero npartner to use as counter
 
   for (i = 0; i < nlocal_neigh; i++) npartner[i] = 0;
@@ -469,34 +502,34 @@ void FixShearHistory::pre_exchange_no_newton()
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     jlist = firstneigh[i];
-    allshear = firstshear[i];
     jnum = numneigh[i];
-    touch = firsttouch[i];
+    allflags = firstflag[i];
+    allvalues = firstvalue[i];
 
     for (jj = 0; jj < jnum; jj++) {
-      if (touch[jj]) {
-        shear = &allshear[dnum*jj];
+      if (allflags[jj]) {
+        onevalues = &allvalues[dnum*jj];
         j = jlist[jj];
         j &= NEIGHMASK;
         m = npartner[i]++;
         partner[i][m] = tag[j];
-        memcpy(&shearpartner[i][dnum*m],shear,dnumbytes);
+        memcpy(&valuepartner[i][dnum*m],onevalues,dnumbytes);
         if (j < nlocal_neigh) {
           m = npartner[j]++;
           partner[j][m] = tag[i];
-          shearj = &shearpartner[j][dnum*m];
-          for (n = 0; n < dnum; n++) shearj[n] = -shear[n];
+          jvalues = &valuepartner[j][dnum*m];
+          for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];
         }
       }
     }
   }
 
-  // set maxtouch = max # of partners of any owned atom
+  // set maxpartner = max # of partners of any owned atom
   // bump up comm->maxexchange_fix if necessary
-  
-  maxtouch = 0;
-  for (i = 0; i < nlocal_neigh; i++) maxtouch = MAX(maxtouch,npartner[i]);
-  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxtouch+1);
+
+  maxpartner = 0;
+  for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
+  comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
 
   // zero npartner values from previous nlocal_neigh to current nlocal
 
@@ -506,14 +539,107 @@ void FixShearHistory::pre_exchange_no_newton()
 
 /* ---------------------------------------------------------------------- */
 
-void FixShearHistory::min_pre_exchange()
+void FixNeighHistory::min_pre_exchange()
 {
   pre_exchange();
 }
 
+/* ----------------------------------------------------------------------
+   called after neighbor list is build
+   recover history info stored temporarily in per-atom partner lists
+     and store afresh in per-neighbor firstflag and firstvalue lists
+------------------------------------------------------------------------- */
+
+void FixNeighHistory::post_neighbor()
+{
+  int i,j,m,ii,jj,nn,np,inum,jnum,rflag;
+  tagint jtag;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *allflags;
+  double *allvalues;
+
+  // store atom counts used for new neighbor list which was just built
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+  nlocal_neigh = nlocal;
+  nall_neigh = nall;
+
+  // realloc firstflag and firstvalue if needed
+
+  if (maxatom < nlocal) {
+    memory->sfree(firstflag);
+    memory->sfree(firstvalue);
+    maxatom = nall;
+    firstflag = (int **)
+      memory->smalloc(maxatom*sizeof(int *),"neighbor_history:firstflag");
+    firstvalue = (double **)
+      memory->smalloc(maxatom*sizeof(double *),"neighbor_history:firstvalue");
+  }
+
+  // loop over newly built neighbor list
+  // repopulate entire per-neighbor data structs
+  //   whether with old-neigh partner info or zeroes
+
+  ipage_neigh->reset();
+  dpage_neigh->reset();
+
+  tagint *tag = atom->tag;
+  NeighList *list = pair->list;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    firstflag[i] = allflags = ipage_neigh->get(jnum);
+    firstvalue[i] = allvalues = dpage_neigh->get(jnum*dnum);
+    np = npartner[i];
+    nn = 0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      rflag = sbmask(j);
+      j &= NEIGHMASK;
+      jlist[jj] = j;
+
+      // rflag = 1 if r < radsum in npair_size() method
+      // preserve neigh history info if tag[j] is in old-neigh partner list
+      // this test could be more geometrically precise for two sphere/line/tri
+
+      if (rflag) {
+        jtag = tag[j];
+        for (m = 0; m < np; m++)
+          if (partner[i][m] == jtag) break;
+        if (m < np) {
+          allflags[jj] = 1;
+          memcpy(&allvalues[nn],&valuepartner[i][dnum*m],dnumbytes);
+        } else {
+          allflags[jj] = 0;
+          memcpy(&allvalues[nn],zeroes,dnumbytes);
+        }
+      } else {
+        allflags[jj] = 0;
+        memcpy(&allvalues[nn],zeroes,dnumbytes);
+      }
+      nn += dnum;
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
-void FixShearHistory::post_run()
+void FixNeighHistory::min_post_neighbor()
+{
+  post_neighbor();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNeighHistory::post_run()
 {
   pre_exchange();
 }
@@ -522,17 +648,21 @@ void FixShearHistory::post_run()
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
 
-double FixShearHistory::memory_usage()
+double FixNeighHistory::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = nmax * sizeof(int);
-  bytes += nmax * sizeof(tagint *);
-  bytes += nmax * sizeof(double *);
+  double bytes = nmax * sizeof(int);    // npartner
+  bytes += nmax * sizeof(tagint *);     // partner
+  bytes += nmax * sizeof(double *);     // valuepartner
+  bytes += maxatom * sizeof(int *);     // firstflag
+  bytes += maxatom * sizeof(double *);  // firstvalue
 
   int nmypage = comm->nthreads;
   for (int i = 0; i < nmypage; i++) {
-    bytes += ipage[i].size();
-    bytes += dpage[i].size();
+    bytes += ipage_atom[i].size();
+    bytes += dpage_atom[i].size();
+    bytes += ipage_neigh[i].size();
+    bytes += dpage_neigh[i].size();
   }
 
   return bytes;
@@ -542,38 +672,38 @@ double FixShearHistory::memory_usage()
    allocate local atom-based arrays
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::grow_arrays(int nmax)
+void FixNeighHistory::grow_arrays(int nmax)
 {
-  memory->grow(npartner,nmax,"shear_history:npartner");
+  memory->grow(npartner,nmax,"neighbor_history:npartner");
   partner = (tagint **) memory->srealloc(partner,nmax*sizeof(tagint *),
-                                         "shear_history:partner");
-  shearpartner = (double **) memory->srealloc(shearpartner,
+                                         "neighbor_history:partner");
+  valuepartner = (double **) memory->srealloc(valuepartner,
                                               nmax*sizeof(double *),
-                                              "shear_history:shearpartner");
+                                              "neighbor_history:valuepartner");
 }
 
 /* ----------------------------------------------------------------------
    copy values within local atom-based arrays
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::copy_arrays(int i, int j, int delflag)
+void FixNeighHistory::copy_arrays(int i, int j, int delflag)
 {
-  // just copy pointers for partner and shearpartner
-  // b/c can't overwrite chunk allocation inside ipage,dpage
+  // just copy pointers for partner and valuepartner
+  // b/c can't overwrite chunk allocation inside ipage_atom,dpage_atom
   // incoming atoms in unpack_exchange just grab new chunks
   // so are orphaning chunks for migrating atoms
-  // OK, b/c will reset ipage,dpage on next reneighboring
+  // OK, b/c will reset ipage_atom,dpage_atom on next reneighboring
 
   npartner[j] = npartner[i];
   partner[j] = partner[i];
-  shearpartner[j] = shearpartner[i];
+  valuepartner[j] = valuepartner[i];
 }
 
 /* ----------------------------------------------------------------------
    initialize one atom's array values, called when atom is created
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::set_arrays(int i)
+void FixNeighHistory::set_arrays(int i)
 {
   npartner[i] = 0;
 }
@@ -582,15 +712,16 @@ void FixShearHistory::set_arrays(int i)
    only called by Comm::reverse_comm_fix_variable for PERPARTNER mode
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::pack_reverse_comm_size(int n, int first)
+int FixNeighHistory::pack_reverse_comm_size(int n, int first)
 {
   int i,last;
+  int dnump1 = dnum + 1;
 
   int m = 0;
   last = first + n;
 
   for (i = first; i < last; i++)
-    m += 1 + (dnum+1)*npartner[i];
+    m += 1 + dnump1*npartner[i];
 
   return m;
 }
@@ -599,7 +730,7 @@ int FixShearHistory::pack_reverse_comm_size(int n, int first)
    two modes: NPARTNER and PERPARTNER
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::pack_reverse_comm(int n, int first, double *buf)
+int FixNeighHistory::pack_reverse_comm(int n, int first, double *buf)
 {
   int i,k,last;
 
@@ -615,11 +746,11 @@ int FixShearHistory::pack_reverse_comm(int n, int first, double *buf)
       buf[m++] = npartner[i];
       for (k = 0; k < npartner[i]; k++) {
         buf[m++] = partner[i][k];
-        memcpy(&buf[m],&shearpartner[i][dnum*k],dnumbytes);
+        memcpy(&buf[m],&valuepartner[i][dnum*k],dnumbytes);
         m += dnum;
       }
     }
-  } else error->all(FLERR,"Unsupported comm mode in shear history");
+  } else error->all(FLERR,"Unsupported comm mode in neighbor history");
 
   return m;
 }
@@ -628,7 +759,7 @@ int FixShearHistory::pack_reverse_comm(int n, int first, double *buf)
    two modes: NPARTNER and PERPARTNER
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::unpack_reverse_comm(int n, int *list, double *buf)
+void FixNeighHistory::unpack_reverse_comm(int n, int *list, double *buf)
 {
   int i,j,k,kk,ncount;
 
@@ -646,18 +777,18 @@ void FixShearHistory::unpack_reverse_comm(int n, int *list, double *buf)
       for (k = 0; k < ncount; k++) {
         kk = npartner[j]++;
         partner[j][kk] = static_cast (buf[m++]);
-        memcpy(&shearpartner[j][dnum*kk],&buf[m],dnumbytes);
+        memcpy(&valuepartner[j][dnum*kk],&buf[m],dnumbytes);
         m += dnum;
       }
     }
-  } else error->all(FLERR,"Unsupported comm mode in shear history");
+  } else error->all(FLERR,"Unsupported comm mode in neighbor history");
 }
 
 /* ----------------------------------------------------------------------
    pack values in local atom-based arrays for exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::pack_exchange(int i, double *buf)
+int FixNeighHistory::pack_exchange(int i, double *buf)
 {
   // NOTE: how do I know comm buf is big enough if extreme # of touching neighs
   // Comm::BUFEXTRA may need to be increased
@@ -666,7 +797,7 @@ int FixShearHistory::pack_exchange(int i, double *buf)
   buf[m++] = npartner[i];
   for (int n = 0; n < npartner[i]; n++) {
     buf[m++] = partner[i][n];
-    memcpy(&buf[m],&shearpartner[i][dnum*n],dnumbytes);
+    memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes);
     m += dnum;
   }
   return m;
@@ -676,18 +807,18 @@ int FixShearHistory::pack_exchange(int i, double *buf)
    unpack values in local atom-based arrays from exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::unpack_exchange(int nlocal, double *buf)
+int FixNeighHistory::unpack_exchange(int nlocal, double *buf)
 {
-  // allocate new chunks from ipage,dpage for incoming values
+  // allocate new chunks from ipage_atom,dpage_atom for incoming values
 
   int m = 0;
   npartner[nlocal] = static_cast (buf[m++]);
-  maxtouch = MAX(maxtouch,npartner[nlocal]);
-  partner[nlocal] = ipage->get(npartner[nlocal]);
-  shearpartner[nlocal] = dpage->get(dnum*npartner[nlocal]);
+  maxpartner = MAX(maxpartner,npartner[nlocal]);
+  partner[nlocal] = ipage_atom->get(npartner[nlocal]);
+  valuepartner[nlocal] = dpage_atom->get(dnum*npartner[nlocal]);
   for (int n = 0; n < npartner[nlocal]; n++) {
     partner[nlocal][n] = static_cast (buf[m++]);
-    memcpy(&shearpartner[nlocal][dnum*n],&buf[m],dnumbytes);
+    memcpy(&valuepartner[nlocal][dnum*n],&buf[m],dnumbytes);
     m += dnum;
   }
   return m;
@@ -697,13 +828,13 @@ int FixShearHistory::unpack_exchange(int nlocal, double *buf)
    pack values in local atom-based arrays for restart file
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::pack_restart(int i, double *buf)
+int FixNeighHistory::pack_restart(int i, double *buf)
 {
   int m = 1;
   buf[m++] = npartner[i];
   for (int n = 0; n < npartner[i]; n++) {
     buf[m++] = partner[i][n];
-    memcpy(&buf[m],&shearpartner[i][dnum*n],dnumbytes);
+    memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes);
     m += dnum;
   }
   buf[0] = m;
@@ -714,11 +845,11 @@ int FixShearHistory::pack_restart(int i, double *buf)
    unpack values from atom->extra array to restart the fix
 ------------------------------------------------------------------------- */
 
-void FixShearHistory::unpack_restart(int nlocal, int nth)
+void FixNeighHistory::unpack_restart(int nlocal, int nth)
 {
-  // ipage = NULL if being called from granular pair style init()
+  // ipage_atom = NULL if being called from granular pair style init()
 
-  if (ipage == NULL) allocate_pages();
+  if (ipage_atom == NULL) allocate_pages();
 
   // skip to Nth set of extra values
 
@@ -728,15 +859,15 @@ void FixShearHistory::unpack_restart(int nlocal, int nth)
   for (int i = 0; i < nth; i++) m += static_cast (extra[nlocal][m]);
   m++;
 
-  // allocate new chunks from ipage,dpage for incoming values
+  // allocate new chunks from ipage_atom,dpage_atom for incoming values
 
   npartner[nlocal] = static_cast (extra[nlocal][m++]);
-  maxtouch = MAX(maxtouch,npartner[nlocal]);
-  partner[nlocal] = ipage->get(npartner[nlocal]);
-  shearpartner[nlocal] = dpage->get(dnum*npartner[nlocal]);
+  maxpartner = MAX(maxpartner,npartner[nlocal]);
+  partner[nlocal] = ipage_atom->get(npartner[nlocal]);
+  valuepartner[nlocal] = dpage_atom->get(dnum*npartner[nlocal]);
   for (int n = 0; n < npartner[nlocal]; n++) {
     partner[nlocal][n] = static_cast (extra[nlocal][m++]);
-    memcpy(&shearpartner[nlocal][dnum*n],&extra[nlocal][m],dnumbytes);
+    memcpy(&valuepartner[nlocal][dnum*n],&extra[nlocal][m],dnumbytes);
     m += dnum;
   }
 }
@@ -745,20 +876,20 @@ void FixShearHistory::unpack_restart(int nlocal, int nth)
    maxsize of any atom's restart data
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::maxsize_restart()
+int FixNeighHistory::maxsize_restart()
 {
-  // maxtouch_all = max # of touching partners across all procs
+  // maxpartner_all = max # of touching partners across all procs
 
-  int maxtouch_all;
-  MPI_Allreduce(&maxtouch,&maxtouch_all,1,MPI_INT,MPI_MAX,world);
-  return (dnum+1)*maxtouch_all + 2;
+  int maxpartner_all;
+  MPI_Allreduce(&maxpartner,&maxpartner_all,1,MPI_INT,MPI_MAX,world);
+  return (dnum+1)*maxpartner_all + 2;
 }
 
 /* ----------------------------------------------------------------------
    size of atom nlocal's restart data
 ------------------------------------------------------------------------- */
 
-int FixShearHistory::size_restart(int nlocal)
+int FixNeighHistory::size_restart(int nlocal)
 {
   return (dnum+1)*npartner[nlocal] + 2;
 }
diff --git a/src/fix_shear_history.h b/src/fix_neigh_history.h
similarity index 59%
rename from src/fix_shear_history.h
rename to src/fix_neigh_history.h
index 00f219f034..7aed2d6035 100644
--- a/src/fix_shear_history.h
+++ b/src/fix_neigh_history.h
@@ -13,38 +13,35 @@
 
 #ifdef FIX_CLASS
 
-FixStyle(SHEAR_HISTORY,FixShearHistory)
+FixStyle(NEIGH_HISTORY,FixNeighHistory)
 
 #else
 
-#ifndef LMP_FIX_SHEAR_HISTORY_H
-#define LMP_FIX_SHEAR_HISTORY_H
+#ifndef LMP_FIX_NEIGH_HISTORY_H
+#define LMP_FIX_NEIGH_HISTORY_H
 
 #include "fix.h"
 #include "my_page.h"
 
 namespace LAMMPS_NS {
 
-class FixShearHistory : public Fix {
-  //friend class Neighbor;
-  //friend class PairGranHookeHistory;
-  friend class PairLineGranHookeHistory;
-  friend class PairTriGranHookeHistory;
-
+class FixNeighHistory : public Fix {
  public:
   int nlocal_neigh;             // nlocal at last time neigh list was built
   int nall_neigh;               // ditto for nlocal+nghost
-  int *npartner;                // # of touching partners of each atom
-  tagint **partner;             // global atom IDs for the partners
-  double **shearpartner;        // shear values with the partner
-  class Pair *pair;             // ptr to pair style that uses shear history
+  int **firstflag;              // ptr to each atom's neighbor flsg
+  double **firstvalue;          // ptr to each atom's values
+  class Pair *pair;             // ptr to pair style that uses neighbor history
 
-  FixShearHistory(class LAMMPS *, int, char **);
-  ~FixShearHistory();
+  FixNeighHistory(class LAMMPS *, int, char **);
+  ~FixNeighHistory();
   int setmask();
   void init();
-  virtual void pre_exchange();
+  void setup_post_neighbor();
+  void pre_exchange();
   void min_pre_exchange();
+  virtual void post_neighbor();
+  void min_post_neighbor();
   void post_run();
 
   double memory_usage();
@@ -64,20 +61,40 @@ class FixShearHistory : public Fix {
 
  protected:
   int newton_pair;              // same as force setting
-  int dnum,dnumbytes;           // dnum = # of shear history values
+  int dnum,dnumbytes;           // dnum = # of values per neighbor
   int onesided;                 // 1 for line/tri history, else 0
 
-  int maxtouch;                 // max # of touching partners for my atoms
+  int maxatom;                  // max size of firstflag and firstvalue
   int commflag;                 // mode of reverse comm to get ghost info
+  double *zeroes;
+
+  // per-atom data structures
+  // partners = flagged neighbors of an atom
+
+  int *npartner;                // # of partners of each atom
+  tagint **partner;             // global atom IDs for the partners
+  double **valuepartner;        // values for the partners
+  int maxpartner;               // max # of partners for any of my atoms
+
+  // per-atom data structs pointed to by partner & valuepartner
 
   int pgsize,oneatom;           // copy of settings in Neighbor
-  MyPage *ipage;        // pages of partner atom IDs
-  MyPage *dpage;        // pages of shear history with partners
+  MyPage *ipage_atom;   // pages of partner atom IDs
+  MyPage *dpage_atom;   // pages of partner values
 
-  void pre_exchange_onesided();
-  void pre_exchange_newton();
-  void pre_exchange_no_newton();
+  // per-neighbor data structs pointed to by firstflag & firstvalue
+
+  MyPage *ipage_neigh;     // pages of local atom indices
+  MyPage *dpage_neigh;  // pages of partner values
+
+  virtual void pre_exchange_onesided();
+  virtual void pre_exchange_newton();
+  virtual void pre_exchange_no_newton();
   void allocate_pages();
+
+  inline int sbmask(int j) const {
+    return j >> SBBITS & 3;
+  }
 };
 
 }
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index c99c7a34bd..f95bde95d0 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -353,6 +353,15 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"disc") == 0) {
       iarg++;
 
+    // keywords erate, strain, and ext are also parsed in fix/nh/uef
+
+    } else if (strcmp(arg[iarg],"erate") == 0) {
+      iarg += 3;
+    } else if (strcmp(arg[iarg],"strain") == 0) {
+      iarg += 3;
+    } else if (strcmp(arg[iarg],"ext") == 0) {
+      iarg += 2;
+
     } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
   }
 
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 966fcfbb09..6f85d107f1 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -38,6 +38,7 @@ FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
+  dynamic_group_allow = 1;
 
   xlimit = force->numeric(FLERR,arg[3]);
 
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index b83aadc95d..9ef939c58d 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -134,7 +134,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   // register with Atom class
 
   nmax_old = 0;
-  grow_arrays(atom->nmax);
+  if (!lmp->kokkos)
+    grow_arrays(atom->nmax);
   atom->add_callback(0);
   atom->add_callback(1);
   if (border) atom->add_callback(2);
diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h
index 77a41f393a..d923d76cac 100644
--- a/src/fix_property_atom.h
+++ b/src/fix_property_atom.h
@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 class FixPropertyAtom : public Fix {
  public:
   FixPropertyAtom(class LAMMPS *, int, char **);
-  ~FixPropertyAtom();
+  virtual ~FixPropertyAtom();
   int setmask();
   void init();
 
@@ -38,7 +38,7 @@ class FixPropertyAtom : public Fix {
   void write_data_section_keyword(int, FILE *);
   void write_data_section(int, FILE *, int, double **, int);
 
-  void grow_arrays(int);
+  virtual void grow_arrays(int);
   void copy_arrays(int, int, int);
   int pack_border(int, int *, double *);
   int unpack_border(int, int, double *);
@@ -50,7 +50,7 @@ class FixPropertyAtom : public Fix {
   int maxsize_restart();
   double memory_usage();
 
- private:
+ protected:
   int nvalue,border;
   int molecule_flag,q_flag,rmass_flag;
   int *style,*index;
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index c856bb2db2..84e94fc2b7 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -155,8 +155,7 @@ void FixStore::reset_global(int nrow_caller, int ncol_caller)
   else memory->create(astore,nrow,ncol,"fix/store:astore");
   memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
 
-
-  printf("AAA HOW GET HERE\n");
+ // printf("AAA HOW GET HERE\n");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index fe52a31788..52e2da7b3d 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -48,6 +48,7 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   global_freq = nevery;
   extscalar = 1;
+  dynamic_group_allow = 1;
 
   tstr = NULL;
   if (strstr(arg[4],"v_") == arg[4]) {
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index 911fcf84ef..423bccc383 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -30,6 +30,8 @@ FixViscous::FixViscous(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   gamma(NULL)
 {
+  dynamic_group_allow = 1;
+
   if (narg < 4) error->all(FLERR,"Illegal fix viscous command");
 
   double gamma_one = force->numeric(FLERR,arg[3]);
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 503b87f4a7..2c3aa4afa0 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -45,6 +45,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
+  virial_flag = 1;
 
   // parse args
 
@@ -201,6 +202,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
 
 FixWall::~FixWall()
 {
+  if (copymode) return;
+
   for (int m = 0; m < nwall; m++) {
     delete [] xstr[m];
     delete [] estr[m];
@@ -296,7 +299,12 @@ void FixWall::pre_force(int vflag)
 
 void FixWall::post_force(int vflag)
 {
+
+  // energy and virial setup
+
   eflag = 0;
+  if (vflag) v_setup(vflag);
+  else evflag = 0;
   for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
 
   // coord = current position of wall
diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp
index 41d630b7fe..20d5dbebd4 100644
--- a/src/fix_wall_harmonic.cpp
+++ b/src/fix_wall_harmonic.cpp
@@ -22,7 +22,10 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) :
-  FixWall(lmp, narg, arg) {}
+  FixWall(lmp, narg, arg)
+{
+  dynamic_group_allow = 1;
+}
 
 /* ----------------------------------------------------------------------
    interaction of all particles in group with a wall
@@ -34,6 +37,7 @@ FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) :
 void FixWallHarmonic::wall_particle(int m, int which, double coord)
 {
   double delta,dr,fwall;
+  double vn;
 
   double **x = atom->x;
   double **f = atom->f;
@@ -60,6 +64,12 @@ void FixWallHarmonic::wall_particle(int m, int which, double coord)
       f[i][dim] -= fwall;
       ewall[0] += epsilon[m]*dr*dr;
       ewall[m+1] += fwall;
+
+      if (evflag) {
+        if (side < 0) vn = -fwall*delta;
+        else vn = fwall*delta;
+        v_tally(dim, i, vn);
+      }
     }
 
   if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp
index 72d71fbb3c..064a5a8d60 100644
--- a/src/fix_wall_lj1043.cpp
+++ b/src/fix_wall_lj1043.cpp
@@ -26,7 +26,10 @@ using namespace MathConst;
 /* ---------------------------------------------------------------------- */
 
 FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) :
-  FixWall(lmp, narg, arg) {}
+  FixWall(lmp, narg, arg)
+{
+  dynamic_group_allow = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -52,6 +55,7 @@ void FixWallLJ1043::precompute(int m)
 void FixWallLJ1043::wall_particle(int m, int which, double coord)
 {
   double delta,rinv,r2inv,r4inv,r10inv,fwall;
+  double vn;
 
   double **x = atom->x;
   double **f = atom->f;
@@ -79,5 +83,11 @@ void FixWallLJ1043::wall_particle(int m, int which, double coord)
       ewall[0] += coeff1[m]*r10inv - coeff2[m]*r4inv -
 	coeff3[m]*pow(delta+coeff4[m],-3.0) - offset[m];
       ewall[m+1] += fwall;
+
+      if (evflag) {
+        if (side < 0) vn = -fwall*delta;
+        else vn = fwall*delta;
+        v_tally(dim, i, vn);
+      }
     }
 }
diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp
index f6d8654eea..f556952ab3 100644
--- a/src/fix_wall_lj126.cpp
+++ b/src/fix_wall_lj126.cpp
@@ -22,7 +22,10 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixWallLJ126::FixWallLJ126(LAMMPS *lmp, int narg, char **arg) :
-  FixWall(lmp, narg, arg) {}
+  FixWall(lmp, narg, arg)
+{
+  dynamic_group_allow = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -48,6 +51,7 @@ void FixWallLJ126::precompute(int m)
 void FixWallLJ126::wall_particle(int m, int which, double coord)
 {
   double delta,rinv,r2inv,r6inv,fwall;
+  double vn;
 
   double **x = atom->x;
   double **f = atom->f;
@@ -76,6 +80,12 @@ void FixWallLJ126::wall_particle(int m, int which, double coord)
       f[i][dim] -= fwall;
       ewall[0] += r6inv*(coeff3[m]*r6inv - coeff4[m]) - offset[m];
       ewall[m+1] += fwall;
+
+      if (evflag) {
+        if (side < 0) vn = -fwall*delta;
+        else vn = fwall*delta;
+        v_tally(dim, i, vn);
+      }
     }
 
   if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp
index f7a3aaf14c..f5d6a7e147 100644
--- a/src/fix_wall_lj93.cpp
+++ b/src/fix_wall_lj93.cpp
@@ -22,7 +22,10 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixWallLJ93::FixWallLJ93(LAMMPS *lmp, int narg, char **arg) :
-  FixWall(lmp, narg, arg) {}
+  FixWall(lmp, narg, arg)
+{
+  dynamic_group_allow = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -49,6 +52,7 @@ void FixWallLJ93::precompute(int m)
 void FixWallLJ93::wall_particle(int m, int which, double coord)
 {
   double delta,rinv,r2inv,r4inv,r10inv,fwall;
+  double vn;
 
   double **x = atom->x;
   double **f = atom->f;
@@ -79,6 +83,12 @@ void FixWallLJ93::wall_particle(int m, int which, double coord)
       ewall[0] += coeff3[m]*r4inv*r4inv*rinv -
         coeff4[m]*r2inv*rinv - offset[m];
       ewall[m+1] += fwall;
+
+      if (evflag) {
+        if (side < 0) vn = -fwall*delta;
+        else vn = fwall*delta;
+        v_tally(dim, i, vn);
+      }
     }
 
   if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h
index 40337a5176..3763a02910 100644
--- a/src/fix_wall_lj93.h
+++ b/src/fix_wall_lj93.h
@@ -28,9 +28,9 @@ class FixWallLJ93 : public FixWall {
  public:
   FixWallLJ93(class LAMMPS *, int, char **);
   void precompute(int);
-  void wall_particle(int, int, double);
+  virtual void wall_particle(int, int, double);
 
- private:
+ protected:
   double coeff1[6],coeff2[6],coeff3[6],coeff4[6],offset[6];
 };
 
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index dba7cf7036..86607dbe8e 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -39,6 +39,8 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
 
+  dynamic_group_allow = 1;
+
   // parse args
 
   nwall = 0;
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index f543c12171..67b0bcd713 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -25,11 +25,13 @@
 #include "output.h"
 #include "respa.h"
 #include "error.h"
+#include "math_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace MathConst;
 
-enum{LJ93,LJ126,COLLOID,HARMONIC};
+enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC};
 
 /* ---------------------------------------------------------------------- */
 
@@ -47,6 +49,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
+  virial_flag = 1;
 
   // parse args
 
@@ -59,10 +62,13 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
 
   if (strcmp(arg[4],"lj93") == 0) style = LJ93;
   else if (strcmp(arg[4],"lj126") == 0) style = LJ126;
+  else if (strcmp(arg[4],"lj1043") == 0) style = LJ1043;
   else if (strcmp(arg[4],"colloid") == 0) style = COLLOID;
   else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC;
   else error->all(FLERR,"Illegal fix wall/region command");
 
+  if (style != COLLOID) dynamic_group_allow = 1;
+
   epsilon = force->numeric(FLERR,arg[5]);
   sigma = force->numeric(FLERR,arg[6]);
   cutoff = force->numeric(FLERR,arg[7]);
@@ -143,6 +149,20 @@ void FixWallRegion::init()
     double r2inv = 1.0/(cutoff*cutoff);
     double r6inv = r2inv*r2inv*r2inv;
     offset = r6inv*(coeff3*r6inv - coeff4);
+  } else if (style == LJ1043) {
+    coeff1 = MY_2PI * 2.0/5.0 * epsilon * pow(sigma,10.0);
+    coeff2 = MY_2PI * epsilon * pow(sigma,4.0);
+    coeff3 = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon * pow(sigma,3.0);
+    coeff4 = 0.61 / pow(2.0,1/2.0) * sigma;
+    coeff5 = coeff1 * 10.0;
+    coeff6 = coeff2 * 4.0;
+    coeff7 = coeff3 * 3.0;
+
+    double rinv = 1.0/cutoff;
+    double r2inv = rinv*rinv;
+    double r4inv = r2inv*r2inv;
+    offset = coeff1*r4inv*r4inv*r2inv - coeff2*r4inv -
+      coeff3*pow(cutoff+coeff4,-3.0);
   } else if (style == COLLOID) {
     coeff1 = -4.0/315.0 * epsilon * pow(sigma,6.0);
     coeff2 = -2.0/3.0 * epsilon;
@@ -186,6 +206,7 @@ void FixWallRegion::post_force(int vflag)
 {
   int i,m,n;
   double rinv,fx,fy,fz,tooclose;
+  double delx, dely, delz, v[6];
 
   double **x = atom->x;
   double **f = atom->f;
@@ -198,13 +219,18 @@ void FixWallRegion::post_force(int vflag)
 
   int onflag = 0;
 
+  // energy and virial setup
+
+  eflag = 0;
+  if (vflag) v_setup(vflag);
+  else evflag = 0;
+
   // region->match() insures particle is in region or on surface, else error
   // if returned contact dist r = 0, is on surface, also an error
   // in COLLOID case, r <= radius is an error
   // initilize ewall after region->prematch(),
   //   so a dynamic region can access last timestep values
 
-  eflag = 0;
   ewall[0] = ewall[1] = ewall[2] = ewall[3] = 0.0;
 
   for (i = 0; i < nlocal; i++)
@@ -226,19 +252,32 @@ void FixWallRegion::post_force(int vflag)
 
         if (style == LJ93) lj93(region->contact[m].r);
         else if (style == LJ126) lj126(region->contact[m].r);
+        else if (style == LJ1043) lj1043(region->contact[m].r);
         else if (style == COLLOID) colloid(region->contact[m].r,radius[i]);
         else harmonic(region->contact[m].r);
 
-        ewall[0] += eng;
-        fx = fwall * region->contact[m].delx * rinv;
-        fy = fwall * region->contact[m].dely * rinv;
-        fz = fwall * region->contact[m].delz * rinv;
+        delx = region->contact[m].delx;
+        dely = region->contact[m].dely;
+        delz = region->contact[m].delz;
+        fx = fwall * delx * rinv;
+        fy = fwall * dely * rinv;
+        fz = fwall * delz * rinv;
         f[i][0] += fx;
         f[i][1] += fy;
         f[i][2] += fz;
         ewall[1] -= fx;
         ewall[2] -= fy;
         ewall[3] -= fz;
+        ewall[0] += eng;
+        if (evflag) {
+          v[0] = fx*delx;
+          v[1] = fy*dely;
+          v[2] = fz*delz;
+          v[3] = fx*dely;
+          v[4] = fx*delz;
+          v[5] = fy*delz;
+          v_tally(i, v);
+        }
       }
     }
 
@@ -319,6 +358,23 @@ void FixWallRegion::lj126(double r)
   eng = r6inv*(coeff3*r6inv - coeff4) - offset;
 }
 
+/* ----------------------------------------------------------------------
+   LJ 10/4/3 interaction for particle with wall
+   compute eng and fwall = magnitude of wall force
+------------------------------------------------------------------------- */
+
+void FixWallRegion::lj1043(double r)
+{
+  double rinv = 1.0/r;
+  double r2inv = rinv*rinv;
+  double r4inv = r2inv*r2inv;
+  double r10inv = r4inv*r4inv*r2inv;
+  fwall = coeff5*r10inv*rinv - coeff6*r4inv*rinv -
+    coeff7*pow(r+coeff4,-4.0);
+  eng = coeff1*r10inv - coeff2*r4inv -
+    coeff3*pow(r+coeff4,-3.0) - offset;
+}
+
 /* ----------------------------------------------------------------------
    colloid interaction for finite-size particle of rad with wall
    compute eng and fwall = magnitude of wall force
diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h
index cecd7faa33..e3688c99ee 100644
--- a/src/fix_wall_region.h
+++ b/src/fix_wall_region.h
@@ -47,10 +47,12 @@ class FixWallRegion : public Fix {
   char *idregion;
 
   double coeff1,coeff2,coeff3,coeff4,offset;
+  double coeff5,coeff6,coeff7;
   double eng,fwall;
 
   void lj93(double);
   void lj126(double);
+  void lj1043(double);
   void colloid(double, double);
   void harmonic(double);
 };
diff --git a/src/force.cpp b/src/force.cpp
index 33e6630406..060cae10eb 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -833,10 +833,6 @@ void Force::set_special(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"yes") == 0) special_dihedral = 1;
       else error->all(FLERR,"Illegal special_bonds command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
-      special_extra = atoi(arg[iarg+1]);
-      iarg += 2;
     } else error->all(FLERR,"Illegal special_bonds command");
   }
 
@@ -844,8 +840,6 @@ void Force::set_special(int narg, char **arg)
     if (special_lj[i] < 0.0 || special_lj[i] > 1.0 ||
         special_coul[i] < 0.0 || special_coul[i] > 1.0)
       error->all(FLERR,"Illegal special_bonds command");
-
-  if (special_extra < 0) error->all(FLERR,"Illegal special_bonds command");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/group.cpp b/src/group.cpp
index 76275f301d..93c9c12bcf 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -188,6 +188,12 @@ void Group::assign(int narg, char **arg)
       if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
         mask[i] |= bit;
 
+  // create an empty group
+
+  } else if (strcmp(arg[1],"empty") == 0) {
+
+    ; // nothing to do here
+
   // style = type, molecule, id
   // add to group if atom matches type/molecule/id or condition
 
diff --git a/src/info.cpp b/src/info.cpp
index 9fcc24fde9..c8cf25d871 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -28,6 +28,10 @@
 #include "force.h"
 #include "pair.h"
 #include "pair_hybrid.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
 #include "group.h"
 #include "input.h"
 #include "modify.h"
@@ -45,7 +49,7 @@
 #include 
 
 #ifdef _WIN32
-#define PSAPI_VERSION=1
+#define PSAPI_VERSION 1
 #include 
 #include 
 #include 
@@ -75,20 +79,21 @@ enum {COMPUTES=1<<0,
       VARIABLES=1<<8,
       SYSTEM=1<<9,
       COMM=1<<10,
-      ATOM_STYLES=1<<11,
-      INTEGRATE_STYLES=1<<12,
-      MINIMIZE_STYLES=1<<13,
-      PAIR_STYLES=1<<14,
-      BOND_STYLES=1<<15,
-      ANGLE_STYLES=1<<16,
-      DIHEDRAL_STYLES=1<<17,
-      IMPROPER_STYLES=1<<18,
-      KSPACE_STYLES=1<<19,
-      FIX_STYLES=1<<20,
-      COMPUTE_STYLES=1<<21,
-      REGION_STYLES=1<<22,
-      DUMP_STYLES=1<<23,
-      COMMAND_STYLES=1<<24,
+      COEFFS=1<<11,
+      ATOM_STYLES=1<<12,
+      INTEGRATE_STYLES=1<<13,
+      MINIMIZE_STYLES=1<<14,
+      PAIR_STYLES=1<<15,
+      BOND_STYLES=1<<16,
+      ANGLE_STYLES=1<<17,
+      DIHEDRAL_STYLES=1<<18,
+      IMPROPER_STYLES=1<<19,
+      KSPACE_STYLES=1<<20,
+      FIX_STYLES=1<<21,
+      COMPUTE_STYLES=1<<22,
+      REGION_STYLES=1<<23,
+      DUMP_STYLES=1<<24,
+      COMMAND_STYLES=1<<25,
       ALL=~0};
 
 static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES
@@ -183,6 +188,9 @@ void Info::command(int narg, char **arg)
     } else if (strncmp(arg[idx],"system",3) == 0) {
       flags |= SYSTEM;
       ++idx;
+    } else if (strncmp(arg[idx],"coeffs",3) == 0) {
+      flags |= COEFFS;
+      ++idx;
     } else if (strncmp(arg[idx],"styles",3) == 0) {
       if (idx+1 < narg) {
         ++idx;
@@ -440,6 +448,69 @@ void Info::command(int narg, char **arg)
     }
   }
 
+  if (domain->box_exist && (flags & COEFFS)) {
+    Pair *pair=force->pair;
+
+    fprintf(out,"\nCoeff information:\n");
+    if (pair) {
+      fprintf(out,"Pair Coeffs:\n");
+      for (int i=1; i <= atom->ntypes; ++i)
+        for (int j=i; j <= atom->ntypes; ++j) {
+          fprintf(out,"%3d %3d :",i,j);
+          if (pair->allocated && pair->setflag[i][j]) fputs(" is set\n",out);
+          else fputs (" is not set\n",out);
+        }
+    }
+    if (force->bond) {
+      Bond *bond=force->bond;
+
+      if (bond) {
+        fprintf(out,"Bond Coeffs:\n");
+        for (int i=1; i <= atom->nbondtypes; ++i) {
+          fprintf(out,"%3d :",i);
+          if (bond->allocated && bond->setflag[i]) fputs(" is set\n",out);
+          else fputs (" is not set\n",out);
+        }
+      }
+    }
+    if (force->angle) {
+      Angle *angle=force->angle;
+
+      if (angle) {
+        fprintf(out,"Angle Coeffs:\n");
+        for (int i=1; i <= atom->nangletypes; ++i) {
+          fprintf(out,"%3d :",i);
+          if (angle->allocated && angle->setflag[i]) fputs(" is set\n",out);
+          else fputs (" is not set\n",out);
+        }
+      }
+    }
+    if (force->dihedral) {
+      Dihedral *dihedral=force->dihedral;
+
+      if (dihedral) {
+        fprintf(out,"Dihedral Coeffs:\n");
+        for (int i=1; i <= atom->ndihedraltypes; ++i) {
+          fprintf(out,"%3d :",i);
+          if (dihedral->allocated && dihedral->setflag[i]) fputs(" is set\n",out);
+          else fputs (" is not set\n",out);
+        }
+      }
+    }
+    if (force->improper) {
+      Improper *b=force->improper;
+
+      if (b) {
+        fprintf(out,"Improper Coeffs:\n");
+        for (int i=1; i <= atom->nimpropertypes; ++i) {
+          fprintf(out,"%3d :",i);
+          if (b->allocated && b->setflag[i]) fputs(" is set\n",out);
+          else fputs (" is not set\n",out);
+        }
+      }
+    }
+  }
+
   if (flags & GROUPS) {
     int ngroup = group->ngroup;
     char **names = group->names;
diff --git a/src/input.cpp b/src/input.cpp
index 570560373a..0640327682 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -18,7 +18,7 @@
 #include 
 #include 
 #include 
-#include "sys/stat.h"
+#include 
 #include "input.h"
 #include "style_command.h"
 #include "universe.h"
@@ -27,7 +27,6 @@
 #include "comm.h"
 #include "comm_brick.h"
 #include "comm_tiled.h"
-#include "accelerator_kokkos.h"
 #include "group.h"
 #include "domain.h"
 #include "output.h"
@@ -530,8 +529,11 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         value = variable->retrieve(var);
       }
 
-      if (value == NULL) error->one(FLERR,"Substitution for illegal variable");
-
+      if (value == NULL) {
+        char str[128];
+        sprintf(str,"Substitution for illegal variable %s",var);
+        error->one(FLERR,str);
+      }
       // check if storage in str2 needs to be expanded
       // re-initialize ptr and ptr2 to the point beyond the variable.
 
@@ -1172,6 +1174,7 @@ void Input::print()
 
   FILE *fp = NULL;
   int screenflag = 1;
+  int universeflag = 0;
 
   int iarg = 1;
   while (iarg < narg) {
@@ -1194,6 +1197,12 @@ void Input::print()
       else if (strcmp(arg[iarg+1],"no") == 0) screenflag = 0;
       else error->all(FLERR,"Illegal print command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"universe") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (strcmp(arg[iarg+1],"yes") == 0) universeflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) universeflag = 0;
+      else error->all(FLERR,"Illegal print command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal print command");
   }
 
@@ -1205,6 +1214,10 @@ void Input::print()
       fclose(fp);
     }
   }
+  if (universeflag && (universe->me == 0)) {
+    if (universe->uscreen)  fprintf(universe->uscreen, "%s\n",line);
+    if (universe->ulogfile) fprintf(universe->ulogfile,"%s\n",line);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1867,7 +1880,6 @@ void Input::special_bonds()
   double coul3 = force->special_coul[3];
   int angle = force->special_angle;
   int dihedral = force->special_dihedral;
-  int extra = force->special_extra;
 
   force->set_special(narg,arg);
 
@@ -1877,8 +1889,7 @@ void Input::special_bonds()
     if (lj2 != force->special_lj[2] || lj3 != force->special_lj[3] ||
         coul2 != force->special_coul[2] || coul3 != force->special_coul[3] ||
         angle != force->special_angle ||
-        dihedral != force->special_dihedral ||
-        extra != force->special_extra) {
+        dihedral != force->special_dihedral) {
       Special special(lmp);
       special.build();
     }
diff --git a/src/integrate.h b/src/integrate.h
index 4ca3a788fa..9a50fad1f7 100644
--- a/src/integrate.h
+++ b/src/integrate.h
@@ -23,7 +23,7 @@ class Integrate : protected Pointers {
   Integrate(class LAMMPS *, int, char **);
   virtual ~Integrate();
   virtual void init();
-  virtual void setup(int flag=1) = 0;
+  virtual void setup(int flag) = 0;
   virtual void setup_minimal(int) = 0;
   virtual void run(int) = 0;
   virtual void cleanup() {}
diff --git a/src/kspace.cpp b/src/kspace.cpp
index c2113cdf76..07e117e162 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -315,10 +315,10 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
   if (comm->me == 0) {
     char str[128];
     if (nctb)
-      sprintf(str,"Using %d-bit tables for long-range coulomb",nctb);
+      sprintf(str,"  using %d-bit tables for long-range coulomb",nctb);
     else
-      sprintf(str,"Using polynomial approximation for long-range coulomb");
-    error->warning(FLERR,str);
+      sprintf(str,"  using polynomial approximation for long-range coulomb");
+    error->message(FLERR,str);
   }
 
   if (nctb) {
diff --git a/src/kspace.h b/src/kspace.h
index ad29c21472..5a2e5b7884 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -15,7 +15,6 @@
 #define LMP_KSPACE_H
 
 #include "pointers.h"
-#include "accelerator_kokkos.h"
 
 #ifdef FFT_SINGLE
 typedef float FFT_SCALAR;
@@ -124,11 +123,6 @@ class KSpace : protected Pointers {
   virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
   virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
 
-  virtual void pack_forward_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
-  virtual void unpack_forward_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
-  virtual void pack_reverse_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
-  virtual void unpack_reverse_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
-
   virtual int timing(int, double &, double &) {return 0;}
   virtual int timing_1d(int, double &) {return 0;}
   virtual int timing_3d(int, double &) {return 0;}
diff --git a/src/lammps.h b/src/lammps.h
index c432784a0b..e3b815e623 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -53,6 +53,7 @@ class LAMMPS {
 
   class KokkosLMP *kokkos;       // KOKKOS accelerator class
   class AtomKokkos *atomKK;      // KOKKOS version of Atom class
+  class MemoryKokkos *memoryKK;  // KOKKOS version of Memory class
 
   class Python * python;         // Python interface
 
diff --git a/src/library.cpp b/src/library.cpp
index 22b54f73a1..233bb3122c 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -37,6 +37,7 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
@@ -202,7 +203,10 @@ void lammps_file(void *ptr, char *str)
 
   BEGIN_CAPTURE
   {
-    lmp->input->file(str);
+    if (lmp->update->whichflag != 0)
+      lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run");
+    else
+      lmp->input->file(str);
   }
   END_CAPTURE
 }
@@ -220,7 +224,10 @@ char *lammps_command(void *ptr, char *str)
 
   BEGIN_CAPTURE
   {
-    result = lmp->input->one(str);
+    if (lmp->update->whichflag != 0)
+      lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run");
+    else
+      result = lmp->input->one(str);
   }
   END_CAPTURE
 
@@ -277,6 +284,10 @@ void lammps_commands_string(void *ptr, char *str)
 
   BEGIN_CAPTURE
   {
+    if (lmp->update->whichflag != 0) {
+      lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run");
+    }
+
     char *ptr = copy;
     for (int i=0; i < n-1; ++i) {
 
@@ -370,6 +381,7 @@ void *lammps_extract_global(void *ptr, char *name)
   if (strcmp(name,"nlocal") == 0) return (void *) &lmp->atom->nlocal;
   if (strcmp(name,"nghost") == 0) return (void *) &lmp->atom->nghost;
   if (strcmp(name,"nmax") == 0) return (void *) &lmp->atom->nmax;
+  if (strcmp(name,"ntypes") == 0) return (void *) &lmp->atom->ntypes;
   if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep;
 
   if (strcmp(name,"units") == 0) return (void *) lmp->update->unit_style;
@@ -384,6 +396,28 @@ void *lammps_extract_global(void *ptr, char *name)
   if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime;
   if (strcmp(name,"atimestep") == 0) return (void *) &lmp->update->atimestep;
 
+  // global constants defined by units
+
+  if (strcmp(name,"boltz") == 0) return (void *) &lmp->force->boltz;
+  if (strcmp(name,"hplanck") == 0) return (void *) &lmp->force->hplanck;
+  if (strcmp(name,"mvv2e") == 0) return (void *) &lmp->force->mvv2e;
+  if (strcmp(name,"ftm2v") == 0) return (void *) &lmp->force->ftm2v;
+  if (strcmp(name,"mv2d") == 0) return (void *) &lmp->force->mv2d;
+  if (strcmp(name,"nktv2p") == 0) return (void *) &lmp->force->nktv2p;
+  if (strcmp(name,"qqr2e") == 0) return (void *) &lmp->force->qqr2e;
+  if (strcmp(name,"qe2f") == 0) return (void *) &lmp->force->qe2f;
+  if (strcmp(name,"vxmu2f") == 0) return (void *) &lmp->force->vxmu2f;
+  if (strcmp(name,"xxt2kmu") == 0) return (void *) &lmp->force->xxt2kmu;
+  if (strcmp(name,"dielectric") == 0) return (void *) &lmp->force->dielectric;
+  if (strcmp(name,"qqrd2e") == 0) return (void *) &lmp->force->qqrd2e;
+  if (strcmp(name,"e_mass") == 0) return (void *) &lmp->force->e_mass;
+  if (strcmp(name,"hhmrr2e") == 0) return (void *) &lmp->force->hhmrr2e;
+  if (strcmp(name,"mvh2r") == 0) return (void *) &lmp->force->mvh2r;
+
+  if (strcmp(name,"angstrom") == 0) return (void *) &lmp->force->angstrom;
+  if (strcmp(name,"femtosecond") == 0) return (void *) &lmp->force->femtosecond;
+  if (strcmp(name,"qelectron") == 0) return (void *) &lmp->force->qelectron;
+
   return NULL;
 }
 
diff --git a/src/main.cpp b/src/main.cpp
index 7401183fea..82dac5af6d 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -22,6 +22,10 @@
 #include 
 #endif
 
+#ifdef FFT_FFTW3
+#include 
+#endif
+
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
@@ -62,4 +66,10 @@ int main(int argc, char **argv)
 #endif
   MPI_Barrier(MPI_COMM_WORLD);
   MPI_Finalize();
+
+#ifdef FFT_FFTW3
+  // tell fftw3 to delete its global memory pool
+  // and thus avoid bogus valgrind memory leak reports
+  fftw_cleanup();
+#endif
 }
diff --git a/src/memory.h b/src/memory.h
index b83482e4c2..f2faecf6e1 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -16,9 +16,6 @@
 
 #include "lmptype.h"
 #include "pointers.h"
-#ifdef LMP_KOKKOS
-#include "kokkos_type.h"
-#endif
 
 namespace LAMMPS_NS {
 
@@ -31,16 +28,6 @@ class Memory : protected Pointers {
   void sfree(void *);
   void fail(const char *);
 
-  // Kokkos memory allocation functions
-  // provide a dummy prototpye for any Kokkos memory function
-  //   called in main LAMMPS even when not built with KOKKOS package
-
-#ifdef LMP_KOKKOS
-#include "memory_kokkos.h"
-#else
-  void grow_kokkos(tagint **, tagint **, int, int, const char*) {}
-#endif
-
 /* ----------------------------------------------------------------------
    create/grow/destroy vecs and multidim arrays with contiguous memory blocks
    only use with primitive data types, e.g. 1d vec of ints, 2d array of doubles
diff --git a/src/min.cpp b/src/min.cpp
index af23629cad..0caa9a9acf 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -245,7 +245,8 @@ void Min::setup(int flag)
   domain->image_check();
   domain->box_too_small_check();
   modify->setup_pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
+  modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
   // remove these restriction eventually
@@ -344,7 +345,8 @@ void Min::setup_minimal(int flag)
     domain->image_check();
     domain->box_too_small_check();
     modify->setup_pre_neighbor();
-    neighbor->build();
+    neighbor->build(1);
+    modify->setup_post_neighbor();
     neighbor->ncalls = 0;
   }
 
@@ -503,12 +505,15 @@ double Min::energy_force(int resetflag)
     if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     timer->stamp(Timer::COMM);
     if (modify->n_min_pre_neighbor) {
-      timer->stamp();
       modify->min_pre_neighbor();
       timer->stamp(Timer::MODIFY);
     }
-    neighbor->build();
+    neighbor->build(1);
     timer->stamp(Timer::NEIGH);
+    if (modify->n_min_post_neighbor) {
+      modify->min_post_neighbor();
+      timer->stamp(Timer::MODIFY);
+    }
   }
 
   ev_set(update->ntimestep);
diff --git a/src/modify.cpp b/src/modify.cpp
index 4516788aa9..64970f2cf9 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -42,7 +42,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
 {
   nfix = maxfix = 0;
   n_initial_integrate = n_post_integrate = 0;
-  n_pre_exchange = n_pre_neighbor = 0;
+  n_pre_exchange = n_pre_neighbor = n_post_neighbor = 0;
   n_pre_force = n_pre_reverse = n_post_force = 0;
   n_final_integrate = n_end_of_step = n_thermo_energy = 0;
   n_thermo_energy_atom = 0;
@@ -54,14 +54,14 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   fix = NULL;
   fmask = NULL;
   list_initial_integrate = list_post_integrate = NULL;
-  list_pre_exchange = list_pre_neighbor = NULL;
+  list_pre_exchange = list_pre_neighbor = list_post_neighbor = NULL;
   list_pre_force = list_pre_reverse = list_post_force = NULL;
   list_final_integrate = list_end_of_step = NULL;
   list_thermo_energy = list_thermo_energy_atom = NULL;
   list_initial_integrate_respa = list_post_integrate_respa = NULL;
   list_pre_force_respa = list_post_force_respa = NULL;
   list_final_integrate_respa = NULL;
-  list_min_pre_exchange = list_min_pre_neighbor = NULL;
+  list_min_pre_exchange = list_min_pre_neighbor = list_min_post_neighbor = NULL;
   list_min_pre_force = list_min_pre_reverse = list_min_post_force = NULL;
   list_min_energy = NULL;
 
@@ -110,7 +110,7 @@ Modify::~Modify()
   // delete all fixes
   // do it via delete_fix() so callbacks in Atom are also updated correctly
 
-  while (nfix) delete_fix(fix[0]->id);
+  while (nfix) delete_fix(0);
   memory->sfree(fix);
   memory->destroy(fmask);
 
@@ -123,6 +123,7 @@ Modify::~Modify()
   delete [] list_post_integrate;
   delete [] list_pre_exchange;
   delete [] list_pre_neighbor;
+  delete [] list_post_neighbor;
   delete [] list_pre_force;
   delete [] list_pre_reverse;
   delete [] list_post_force;
@@ -137,6 +138,7 @@ Modify::~Modify()
   delete [] list_final_integrate_respa;
   delete [] list_min_pre_exchange;
   delete [] list_min_pre_neighbor;
+  delete [] list_min_post_neighbor;
   delete [] list_min_pre_force;
   delete [] list_min_pre_reverse;
   delete [] list_min_post_force;
@@ -169,6 +171,7 @@ void Modify::init()
   list_init(POST_INTEGRATE,n_post_integrate,list_post_integrate);
   list_init(PRE_EXCHANGE,n_pre_exchange,list_pre_exchange);
   list_init(PRE_NEIGHBOR,n_pre_neighbor,list_pre_neighbor);
+  list_init(POST_NEIGHBOR,n_post_neighbor,list_post_neighbor);
   list_init(PRE_FORCE,n_pre_force,list_pre_force);
   list_init(PRE_REVERSE,n_pre_reverse,list_pre_reverse);
   list_init(POST_FORCE,n_post_force,list_post_force);
@@ -190,6 +193,7 @@ void Modify::init()
 
   list_init(MIN_PRE_EXCHANGE,n_min_pre_exchange,list_min_pre_exchange);
   list_init(MIN_PRE_NEIGHBOR,n_min_pre_neighbor,list_min_pre_neighbor);
+  list_init(MIN_POST_NEIGHBOR,n_min_post_neighbor,list_min_post_neighbor);
   list_init(MIN_PRE_FORCE,n_min_pre_force,list_min_pre_force);
   list_init(MIN_PRE_REVERSE,n_min_pre_reverse,list_min_pre_reverse);
   list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
@@ -329,6 +333,21 @@ void Modify::setup_pre_neighbor()
       fix[list_min_pre_neighbor[i]]->setup_pre_neighbor();
 }
 
+/* ----------------------------------------------------------------------
+   setup post_neighbor call, only for fixes that define post_neighbor
+   called from Verlet, RESPA
+------------------------------------------------------------------------- */
+
+void Modify::setup_post_neighbor()
+{
+  if (update->whichflag == 1)
+    for (int i = 0; i < n_post_neighbor; i++)
+      fix[list_post_neighbor[i]]->setup_post_neighbor();
+  else if (update->whichflag == 2)
+    for (int i = 0; i < n_min_post_neighbor; i++)
+      fix[list_min_post_neighbor[i]]->setup_post_neighbor();
+}
+
 /* ----------------------------------------------------------------------
    setup pre_force call, only for fixes that define pre_force
    called from Verlet, RESPA, Min
@@ -399,6 +418,16 @@ void Modify::pre_neighbor()
     fix[list_pre_neighbor[i]]->pre_neighbor();
 }
 
+/* ----------------------------------------------------------------------
+   post_neighbor call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void Modify::post_neighbor()
+{
+  for (int i = 0; i < n_post_neighbor; i++)
+    fix[list_post_neighbor[i]]->post_neighbor();
+}
+
 /* ----------------------------------------------------------------------
    pre_force call, only for relevant fixes
 ------------------------------------------------------------------------- */
@@ -589,6 +618,16 @@ void Modify::min_pre_neighbor()
     fix[list_min_pre_neighbor[i]]->min_pre_neighbor();
 }
 
+/* ----------------------------------------------------------------------
+   minimizer post-neighbor call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void Modify::min_post_neighbor()
+{
+  for (int i = 0; i < n_min_post_neighbor; i++)
+    fix[list_min_post_neighbor[i]]->min_post_neighbor();
+}
+
 /* ----------------------------------------------------------------------
    minimizer pre-force call, only for relevant fixes
 ------------------------------------------------------------------------- */
@@ -863,9 +902,9 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
       fix[ifix]->restart(state_restart_global[i]);
       used_restart_global[i] = 1;
       if (comm->me == 0) {
-	if (screen) 
+        if (screen)
           fprintf(screen,"Resetting global fix info from restart file:\n");
-	if (logfile) 
+        if (logfile)
           fprintf(logfile,"Resetting global fix info from restart file:\n");
         if (screen) fprintf(screen,"  fix style: %s, fix ID: %s\n",
                             fix[ifix]->style,fix[ifix]->id);
@@ -885,9 +924,9 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
         fix[ifix]->unpack_restart(j,index_restart_peratom[i]);
       fix[ifix]->restart_reset = 1;
       if (comm->me == 0) {
-	if (screen) 
+        if (screen)
           fprintf(screen,"Resetting peratom fix info from restart file:\n");
-	if (logfile) 
+        if (logfile)
           fprintf(logfile,"Resetting peratom fix info from restart file:\n");
         if (screen) fprintf(screen,"  fix style: %s, fix ID: %s\n",
                             fix[ifix]->style,fix[ifix]->id);
@@ -944,7 +983,12 @@ void Modify::delete_fix(const char *id)
 {
   int ifix = find_fix(id);
   if (ifix < 0) error->all(FLERR,"Could not find fix ID to delete");
-  delete fix[ifix];
+  delete_fix(ifix);
+}
+
+void Modify::delete_fix(int ifix)
+{
+  if (fix[ifix]) delete fix[ifix];
   atom->update_callback(ifix);
 
   // move other Fixes and fmask down in list one slot
@@ -1409,24 +1453,24 @@ void Modify::restart_deallocate(int flag)
     if (flag && comm->me == 0) {
       int i;
       for (i = 0; i < nfix_restart_global; i++)
-	if (used_restart_global[i] == 0) break;
+        if (used_restart_global[i] == 0) break;
       if (i == nfix_restart_global) {
-	if (screen) 
+        if (screen)
           fprintf(screen,"All restart file global fix info "
                   "was re-assigned\n");
-	if (logfile) 
+        if (logfile)
           fprintf(logfile,"All restart file global fix info "
                   "was re-assigned\n");
       } else {
-	if (screen) fprintf(screen,"Unused restart file global fix info:\n");
-	if (logfile) fprintf(logfile,"Unused restart file global fix info:\n");
-	for (i = 0; i < nfix_restart_global; i++) {
-	  if (used_restart_global[i]) continue;
-	  if (screen) fprintf(screen,"  fix style: %s, fix ID: %s\n",
-			      style_restart_global[i],id_restart_global[i]);
-	  if (logfile) fprintf(logfile,"  fix style: %s, fix ID: %s\n",
-			       style_restart_global[i],id_restart_global[i]);
-	}
+        if (screen) fprintf(screen,"Unused restart file global fix info:\n");
+        if (logfile) fprintf(logfile,"Unused restart file global fix info:\n");
+        for (i = 0; i < nfix_restart_global; i++) {
+          if (used_restart_global[i]) continue;
+          if (screen) fprintf(screen,"  fix style: %s, fix ID: %s\n",
+                              style_restart_global[i],id_restart_global[i]);
+          if (logfile) fprintf(logfile,"  fix style: %s, fix ID: %s\n",
+                               style_restart_global[i],id_restart_global[i]);
+        }
       }
     }
 
@@ -1445,24 +1489,24 @@ void Modify::restart_deallocate(int flag)
     if (flag && comm->me == 0) {
       int i;
       for (i = 0; i < nfix_restart_peratom; i++)
-	if (used_restart_peratom[i] == 0) break;
+        if (used_restart_peratom[i] == 0) break;
       if (i == nfix_restart_peratom) {
-	if (screen) 
+        if (screen)
           fprintf(screen,"All restart file peratom fix info "
                   "was re-assigned\n");
-	if (logfile) 
+        if (logfile)
           fprintf(logfile,"All restart file peratom fix info "
                   "was re-assigned\n");
       } else {
-	if (screen) fprintf(screen,"Unused restart file peratom fix info:\n");
-	if (logfile) fprintf(logfile,"Unused restart file peratom fix info:\n");
-	for (i = 0; i < nfix_restart_peratom; i++) {
-	  if (used_restart_peratom[i]) continue;
-	  if (screen) fprintf(screen,"  fix style: %s, fix ID: %s\n",
-			      style_restart_peratom[i],id_restart_peratom[i]);
-	  if (logfile) fprintf(logfile,"  fix style: %s, fix ID: %s\n",
-			       style_restart_peratom[i],id_restart_peratom[i]);
-	}
+        if (screen) fprintf(screen,"Unused restart file peratom fix info:\n");
+        if (logfile) fprintf(logfile,"Unused restart file peratom fix info:\n");
+        for (i = 0; i < nfix_restart_peratom; i++) {
+          if (used_restart_peratom[i]) continue;
+          if (screen) fprintf(screen,"  fix style: %s, fix ID: %s\n",
+                              style_restart_peratom[i],id_restart_peratom[i]);
+          if (logfile) fprintf(logfile,"  fix style: %s, fix ID: %s\n",
+                               style_restart_peratom[i],id_restart_peratom[i]);
+        }
       }
     }
 
diff --git a/src/modify.h b/src/modify.h
index d825d5c4ef..3e20df5aac 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -29,12 +29,13 @@ class Modify : protected Pointers {
 
  public:
   int nfix,maxfix;
-  int n_initial_integrate,n_post_integrate,n_pre_exchange,n_pre_neighbor;
+  int n_initial_integrate,n_post_integrate,n_pre_exchange;
+  int n_pre_neighbor,n_post_neighbor;
   int n_pre_force,n_pre_reverse,n_post_force;
   int n_final_integrate,n_end_of_step,n_thermo_energy,n_thermo_energy_atom;
   int n_initial_integrate_respa,n_post_integrate_respa;
   int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa;
-  int n_min_pre_exchange,n_min_pre_neighbor;
+  int n_min_pre_exchange,n_min_pre_neighbor,n_min_post_neighbor;
   int n_min_pre_force,n_min_pre_reverse,n_min_post_force,n_min_energy;
 
   int restart_pbc_any;       // 1 if any fix sets restart_pbc
@@ -53,12 +54,14 @@ class Modify : protected Pointers {
   virtual void setup(int);
   virtual void setup_pre_exchange();
   virtual void setup_pre_neighbor();
+  virtual void setup_post_neighbor();
   virtual void setup_pre_force(int);
   virtual void setup_pre_reverse(int, int);
   virtual void initial_integrate(int);
   virtual void post_integrate();
   virtual void pre_exchange();
   virtual void pre_neighbor();
+  virtual void post_neighbor();
   virtual void pre_force(int);
   virtual void pre_reverse(int,int);
   virtual void post_force(int);
@@ -78,6 +81,7 @@ class Modify : protected Pointers {
 
   virtual void min_pre_exchange();
   virtual void min_pre_neighbor();
+  virtual void min_post_neighbor();
   virtual void min_pre_force(int);
   virtual void min_pre_reverse(int,int);
   virtual void min_post_force(int);
@@ -95,6 +99,7 @@ class Modify : protected Pointers {
   void add_fix(int, char **, int trysuffix=1);
   void modify_fix(int, char **);
   void delete_fix(const char *);
+  void delete_fix(int);
   int find_fix(const char *);
   int find_fix_by_style(const char *);
   int check_package(const char *);
@@ -122,14 +127,14 @@ class Modify : protected Pointers {
   // lists of fixes to apply at different stages of timestep
 
   int *list_initial_integrate,*list_post_integrate;
-  int *list_pre_exchange,*list_pre_neighbor;
+  int *list_pre_exchange,*list_pre_neighbor,*list_post_neighbor;
   int *list_pre_force,*list_pre_reverse,*list_post_force;
   int *list_final_integrate,*list_end_of_step,*list_thermo_energy;
   int *list_thermo_energy_atom;
   int *list_initial_integrate_respa,*list_post_integrate_respa;
   int *list_pre_force_respa,*list_post_force_respa;
   int *list_final_integrate_respa;
-  int *list_min_pre_exchange,*list_min_pre_neighbor;
+  int *list_min_pre_exchange,*list_min_pre_neighbor,*list_min_post_neighbor;
   int *list_min_pre_force,*list_min_pre_reverse,*list_min_post_force;
   int *list_min_energy;
 
diff --git a/src/molecule.cpp b/src/molecule.cpp
index e0e9ec8aaf..78dc4b82b3 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -144,17 +144,17 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   if (me == 0) {
     if (screen)
       fprintf(screen,"Read molecule %s:\n"
-              "  %d atoms with %d types\n  %d bonds with %d types\n"
-              "  %d angles with %d types\n  %d dihedrals with %d types\n"
-              "  %d impropers with %d types\n",
+              "  %d atoms with max type %d\n  %d bonds with max type %d\n"
+              "  %d angles with max type %d\n  %d dihedrals with max type %d\n"
+              "  %d impropers with max type %d\n",
               id,natoms,ntypes,
               nbonds,nbondtypes,nangles,nangletypes,
               ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
     if (logfile)
       fprintf(logfile,"Read molecule %s:\n"
-              "  %d atoms with %d types\n  %d bonds with %d types\n"
-              "  %d angles with %d types\n  %d dihedrals with %d types\n"
-              "  %d impropers with %d types\n",
+              "  %d atoms with max type %d\n  %d bonds with max type %d\n"
+              "  %d angles with max type %d\n  %d dihedrals with max type %d\n"
+              "  %d impropers with max type %d\n",
               id,natoms,ntypes,
               nbonds,nbondtypes,nangles,nangletypes,
               ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
@@ -173,7 +173,7 @@ Molecule::~Molecule()
    compute center = geometric center of molecule
    also compute:
      dx = displacement of each atom from center
-     molradius = radius of molecule from center 
+     molradius = radius of molecule from center
        including finite-size particles or body particles
 ------------------------------------------------------------------------- */
 
@@ -427,52 +427,66 @@ void Molecule::read(int flag)
 
     // search line for header keywords and set corresponding variable
 
-    if (strstr(line,"atoms")) sscanf(line,"%d",&natoms);
-    else if (strstr(line,"bonds")) sscanf(line,"%d",&nbonds);
-    else if (strstr(line,"angles")) sscanf(line,"%d",&nangles);
-    else if (strstr(line,"dihedrals")) sscanf(line,"%d",&ndihedrals);
-    else if (strstr(line,"impropers")) sscanf(line,"%d",&nimpropers);
-
-    else if (strstr(line,"mass")) {
+    int nmatch = 0;
+    int nwant = 0;
+    if (strstr(line,"atoms")) {
+      nmatch = sscanf(line,"%d",&natoms);
+      nwant = 1;
+    } else if (strstr(line,"bonds")) {
+      nmatch = sscanf(line,"%d",&nbonds);
+      nwant = 1;
+    } else if (strstr(line,"angles")) {
+      nmatch = sscanf(line,"%d",&nangles);
+      nwant = 1;
+    } else if (strstr(line,"dihedrals")) {
+      nmatch = sscanf(line,"%d",&ndihedrals);
+      nwant = 1;
+    } else if (strstr(line,"impropers")) {
+      nmatch = sscanf(line,"%d",&nimpropers);
+      nwant = 1;
+    } else if (strstr(line,"mass")) {
       massflag = 1;
-      sscanf(line,"%lg",&masstotal);
+      nmatch = sscanf(line,"%lg",&masstotal);
+      nwant = 1;
       masstotal *= sizescale*sizescale*sizescale;
-    }
-    else if (strstr(line,"com")) {
+    } else if (strstr(line,"com")) {
       comflag = 1;
-      sscanf(line,"%lg %lg %lg",&com[0],&com[1],&com[2]);
+      nmatch = sscanf(line,"%lg %lg %lg",&com[0],&com[1],&com[2]);
+      nwant = 3;
       com[0] *= sizescale;
       com[1] *= sizescale;
       com[2] *= sizescale;
       if (domain->dimension == 2 && com[2] != 0.0)
         error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
-    }
-    else if (strstr(line,"inertia")) {
+    } else if (strstr(line,"inertia")) {
       inertiaflag = 1;
-      sscanf(line,"%lg %lg %lg %lg %lg %lg",
-             &itensor[0],&itensor[1],&itensor[2],
-             &itensor[3],&itensor[4],&itensor[5]);
-      itensor[0] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[1] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[2] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[3] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[4] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[5] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-    }
-    else if (strstr(line,"body")) {
+      nmatch = sscanf(line,"%lg %lg %lg %lg %lg %lg",
+                      &itensor[0],&itensor[1],&itensor[2],
+                      &itensor[3],&itensor[4],&itensor[5]);
+      nwant = 6;
+      const double scale5 = sizescale*sizescale*sizescale*sizescale*sizescale;
+      itensor[0] *= scale5;
+      itensor[1] *= scale5;
+      itensor[2] *= scale5;
+      itensor[3] *= scale5;
+      itensor[4] *= scale5;
+      itensor[5] *= scale5;
+    } else if (strstr(line,"body")) {
       bodyflag = 1;
       avec_body = (AtomVecBody *) atom->style_match("body");
-      if (!avec_body) 
+      if (!avec_body)
         error->all(FLERR,"Molecule file requires atom style body");
-      sscanf(line,"%d %d",&nibody,&ndbody);
-    }
+      nmatch = sscanf(line,"%d %d",&nibody,&ndbody);
+      nwant = 2;
+    } else break;
 
-    else break;
+    if (nmatch != nwant)
+      error->all(FLERR,"Invalid header in molecule file");
   }
 
   // error checks
 
-  if (natoms < 1) 
+  if (natoms < 1)
     error->all(FLERR,"No count or invalid atom count in molecule file");
   if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
   if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
@@ -493,7 +507,7 @@ void Molecule::read(int flag)
 
   // loop over sections of molecule file
 
-  while (strlen(keyword)) {
+  while (strlen(keyword) > 0) {
     if (strcmp(keyword,"Coords") == 0) {
       xflag = 1;
       if (flag) coords(line);
@@ -517,22 +531,22 @@ void Molecule::read(int flag)
 
     } else if (strcmp(keyword,"Bonds") == 0) {
       if (nbonds == 0)
-	error->all(FLERR,"Molecule file has bonds but no nbonds setting");
+        error->all(FLERR,"Molecule file has bonds but no nbonds setting");
       bondflag = tag_require = 1;
       bonds(flag,line);
     } else if (strcmp(keyword,"Angles") == 0) {
       if (nangles == 0)
-	error->all(FLERR,"Molecule file has angles but no nangles setting");
+        error->all(FLERR,"Molecule file has angles but no nangles setting");
       angleflag = tag_require = 1;
       angles(flag,line);
     } else if (strcmp(keyword,"Dihedrals") == 0) {
       if (ndihedrals == 0) error->all(FLERR,"Molecule file has dihedrals "
-				      "but no ndihedrals setting");
+                                      "but no ndihedrals setting");
       dihedralflag = tag_require = 1;
       dihedrals(flag,line);
     } else if (strcmp(keyword,"Impropers") == 0) {
       if (nimpropers == 0) error->all(FLERR,"Molecule file has impropers "
-				      "but no nimpropers setting");
+                                      "but no nimpropers setting");
       improperflag = tag_require = 1;
       impropers(flag,line);
 
@@ -552,26 +566,26 @@ void Molecule::read(int flag)
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-	error->all(FLERR,"Molecule file shake flags not before shake atoms");
+        error->all(FLERR,"Molecule file shake flags not before shake atoms");
       if (flag) shakeatom_read(line);
       else skip_lines(natoms,line);
     } else if (strcmp(keyword,"Shake Bond Types") == 0) {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-	error->all(FLERR,"Molecule file shake flags not before shake bonds");
+        error->all(FLERR,"Molecule file shake flags not before shake bonds");
       if (flag) shaketype_read(line);
       else skip_lines(natoms,line);
 
     } else if (strcmp(keyword,"Body Integers") == 0) {
       if (bodyflag == 0 || nibody == 0)
-	error->all(FLERR,"Molecule file has body params "
+        error->all(FLERR,"Molecule file has body params "
                    "but no setting for them");
       ibodyflag = 1;
       body(flag,0,line);
     } else if (strcmp(keyword,"Body Doubles") == 0) {
       if (bodyflag == 0 || ndbody == 0)
-	error->all(FLERR,"Molecule file has body params "
+        error->all(FLERR,"Molecule file has body params "
                    "but no setting for them");
       dbodyflag = 1;
       body(flag,1,line);
@@ -601,14 +615,12 @@ void Molecule::read(int flag)
   }
 
   // auto-generate special bonds if needed and not in file
-  // set maxspecial on first pass, so allocate() has a size
 
   if (bondflag && specialflag == 0) {
     if (domain->box_exist == 0)
       error->all(FLERR,"Cannot auto-generate special bonds before "
                        "simulation box is defined");
 
-    maxspecial = atom->maxspecial;
     if (flag) {
       special_generate();
       specialflag = 1;
@@ -618,10 +630,10 @@ void Molecule::read(int flag)
 
   // body particle must have natom = 1
   // set radius by having body class compute its own radius
-  
+
   if (bodyflag) {
     radiusflag = 1;
-    if (natoms != 1) 
+    if (natoms != 1)
       error->all(FLERR,"Molecule natoms must be 1 for body particle");
     if (sizescale != 1.0)
       error->all(FLERR,"Molecule sizescale must be 1.0 for body particle");
@@ -641,12 +653,9 @@ void Molecule::coords(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 4)
-        error->all(FLERR,"Invalid Coords section in molecule file");
-    }
-    sscanf(line,"%d %lg %lg %lg",&tmp,&x[i][0],&x[i][1],&x[i][2]);
+    if (4 != sscanf(line,"%d %lg %lg %lg",&tmp,&x[i][0],&x[i][1],&x[i][2]))
+      error->all(FLERR,"Invalid Coords section in molecule file");
+
     x[i][0] *= sizescale;
     x[i][1] *= sizescale;
     x[i][2] *= sizescale;
@@ -669,12 +678,8 @@ void Molecule::types(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Types section in molecule file");
-    }
-    sscanf(line,"%d %d",&tmp,&type[i]);
+    if (2 != sscanf(line,"%d %d",&tmp,&type[i]))
+      error->all(FLERR,"Invalid Types section in molecule file");
     type[i] += toffset;
   }
 
@@ -695,12 +700,8 @@ void Molecule::charges(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Charges section in molecule file");
-    }
-    sscanf(line,"%d %lg",&tmp,&q[i]);
+    if (2 != sscanf(line,"%d %lg",&tmp,&q[i]))
+      error->all(FLERR,"Invalid Charges section in molecule file");
   }
 }
 
@@ -714,12 +715,8 @@ void Molecule::diameters(char *line)
   maxradius = 0.0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Diameters section in molecule file");
-    }
-    sscanf(line,"%d %lg",&tmp,&radius[i]);
+    if (2 != sscanf(line,"%d %lg",&tmp,&radius[i]))
+      error->all(FLERR,"Invalid Diameters section in molecule file");
     radius[i] *= sizescale;
     radius[i] *= 0.5;
     maxradius = MAX(maxradius,radius[i]);
@@ -739,12 +736,8 @@ void Molecule::masses(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Masses section in molecule file");
-    }
-    sscanf(line,"%d %lg",&tmp,&rmass[i]);
+    if (2 != sscanf(line,"%d %lg",&tmp,&rmass[i]))
+      error->all(FLERR,"Invalid Masses section in molecule file");
     rmass[i] *= sizescale*sizescale*sizescale;
   }
 
@@ -773,17 +766,13 @@ void Molecule::bonds(int flag, char *line)
 
   for (int i = 0; i < nbonds; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 4)
-        error->all(FLERR,"Invalid Bonds section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2);
+    if (4 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2))
+      error->all(FLERR,"Invalid Bonds section in molecule file");
     itype += boffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
-	atom2 <= 0 || atom2 > natoms)
+        atom2 <= 0 || atom2 > natoms)
       error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
     if (itype <= 0)
       error->one(FLERR,"Invalid bond type in Bonds section of molecule file");
@@ -795,10 +784,10 @@ void Molecule::bonds(int flag, char *line)
       bond_atom[m][num_bond[m]] = atom2;
       num_bond[m]++;
       if (newton_bond == 0) {
-	m = atom2-1;
-	bond_type[m][num_bond[m]] = itype;
-	bond_atom[m][num_bond[m]] = atom1;
-	num_bond[m]++;
+        m = atom2-1;
+        bond_type[m][num_bond[m]] = itype;
+        bond_atom[m][num_bond[m]] = atom1;
+        num_bond[m]++;
       }
     } else {
       count[atom1-1]++;
@@ -835,13 +824,9 @@ void Molecule::angles(int flag, char *line)
 
   for (int i = 0; i < nangles; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 5)
-        error->all(FLERR,"Invalid Angles section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3);
+    if (5 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2,&atom3))
+      error->all(FLERR,"Invalid Angles section in molecule file");
     itype += aoffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
@@ -860,24 +845,24 @@ void Molecule::angles(int flag, char *line)
       angle_atom3[m][num_angle[m]] = atom3;
       num_angle[m]++;
       if (newton_bond == 0) {
-	m = atom1-1;
-	angle_type[m][num_angle[m]] = itype;
-	angle_atom1[m][num_angle[m]] = atom1;
-	angle_atom2[m][num_angle[m]] = atom2;
-	angle_atom3[m][num_angle[m]] = atom3;
-	num_angle[m]++;
-	m = atom3-1;
-	angle_type[m][num_angle[m]] = itype;
-	angle_atom1[m][num_angle[m]] = atom1;
-	angle_atom2[m][num_angle[m]] = atom2;
-	angle_atom3[m][num_angle[m]] = atom3;
-	num_angle[m]++;
+        m = atom1-1;
+        angle_type[m][num_angle[m]] = itype;
+        angle_atom1[m][num_angle[m]] = atom1;
+        angle_atom2[m][num_angle[m]] = atom2;
+        angle_atom3[m][num_angle[m]] = atom3;
+        num_angle[m]++;
+        m = atom3-1;
+        angle_type[m][num_angle[m]] = itype;
+        angle_atom1[m][num_angle[m]] = atom1;
+        angle_atom2[m][num_angle[m]] = atom2;
+        angle_atom3[m][num_angle[m]] = atom3;
+        num_angle[m]++;
       }
     } else {
       count[atom2-1]++;
       if (newton_bond == 0) {
-	count[atom1-1]++;
-	count[atom3-1]++;
+        count[atom1-1]++;
+        count[atom3-1]++;
       }
     }
   }
@@ -911,14 +896,10 @@ void Molecule::dihedrals(int flag, char *line)
 
   for (int i = 0; i < ndihedrals; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 6)
-        error->all(FLERR,"Invalid Dihedrals section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
+    if (6 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
            TAGINT_FORMAT " " TAGINT_FORMAT " ",
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4))
+      error->all(FLERR,"Invalid Dihedrals section in molecule file");
     itype += doffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
@@ -926,10 +907,10 @@ void Molecule::dihedrals(int flag, char *line)
         atom3 <= 0 || atom3 > natoms ||
         atom4 <= 0 || atom4 > natoms)
       error->one(FLERR,
-		 "Invalid atom ID in dihedrals section of molecule file");
+                 "Invalid atom ID in dihedrals section of molecule file");
     if (itype <= 0)
       error->one(FLERR,
-		 "Invalid dihedral type in dihedrals section of molecule file");
+                 "Invalid dihedral type in dihedrals section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -941,34 +922,34 @@ void Molecule::dihedrals(int flag, char *line)
       dihedral_atom4[m][num_dihedral[m]] = atom4;
       num_dihedral[m]++;
       if (newton_bond == 0) {
-	m = atom1-1;
-	dihedral_type[m][num_dihedral[m]] = itype;
-	dihedral_atom1[m][num_dihedral[m]] = atom1;
-	dihedral_atom2[m][num_dihedral[m]] = atom2;
-	dihedral_atom3[m][num_dihedral[m]] = atom3;
-	dihedral_atom4[m][num_dihedral[m]] = atom4;
-	num_dihedral[m]++;
-	m = atom3-1;
-	dihedral_type[m][num_dihedral[m]] = itype;
-	dihedral_atom1[m][num_dihedral[m]] = atom1;
-	dihedral_atom2[m][num_dihedral[m]] = atom2;
-	dihedral_atom3[m][num_dihedral[m]] = atom3;
-	dihedral_atom4[m][num_dihedral[m]] = atom4;
-	num_dihedral[m]++;
-	m = atom4-1;
-	dihedral_type[m][num_dihedral[m]] = itype;
-	dihedral_atom1[m][num_dihedral[m]] = atom1;
-	dihedral_atom2[m][num_dihedral[m]] = atom2;
-	dihedral_atom3[m][num_dihedral[m]] = atom3;
-	dihedral_atom4[m][num_dihedral[m]] = atom4;
-	num_dihedral[m]++;
+        m = atom1-1;
+        dihedral_type[m][num_dihedral[m]] = itype;
+        dihedral_atom1[m][num_dihedral[m]] = atom1;
+        dihedral_atom2[m][num_dihedral[m]] = atom2;
+        dihedral_atom3[m][num_dihedral[m]] = atom3;
+        dihedral_atom4[m][num_dihedral[m]] = atom4;
+        num_dihedral[m]++;
+        m = atom3-1;
+        dihedral_type[m][num_dihedral[m]] = itype;
+        dihedral_atom1[m][num_dihedral[m]] = atom1;
+        dihedral_atom2[m][num_dihedral[m]] = atom2;
+        dihedral_atom3[m][num_dihedral[m]] = atom3;
+        dihedral_atom4[m][num_dihedral[m]] = atom4;
+        num_dihedral[m]++;
+        m = atom4-1;
+        dihedral_type[m][num_dihedral[m]] = itype;
+        dihedral_atom1[m][num_dihedral[m]] = atom1;
+        dihedral_atom2[m][num_dihedral[m]] = atom2;
+        dihedral_atom3[m][num_dihedral[m]] = atom3;
+        dihedral_atom4[m][num_dihedral[m]] = atom4;
+        num_dihedral[m]++;
       }
     } else {
       count[atom2-1]++;
       if (newton_bond == 0) {
-	count[atom1-1]++;
-	count[atom3-1]++;
-	count[atom4-1]++;
+        count[atom1-1]++;
+        count[atom3-1]++;
+        count[atom4-1]++;
       }
     }
   }
@@ -1002,14 +983,10 @@ void Molecule::impropers(int flag, char *line)
 
   for (int i = 0; i < nimpropers; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 6)
-        error->all(FLERR,"Invalid Impropers section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
+    if (6 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
            TAGINT_FORMAT " " TAGINT_FORMAT " ",
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4))
+      error->all(FLERR,"Invalid Impropers section in molecule file");
     itype += ioffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
@@ -1017,10 +994,10 @@ void Molecule::impropers(int flag, char *line)
         atom3 <= 0 || atom3 > natoms ||
         atom4 <= 0 || atom4 > natoms)
       error->one(FLERR,
-		 "Invalid atom ID in impropers section of molecule file");
+                 "Invalid atom ID in impropers section of molecule file");
     if (itype <= 0)
       error->one(FLERR,
-		 "Invalid improper type in impropers section of molecule file");
+                 "Invalid improper type in impropers section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -1032,34 +1009,34 @@ void Molecule::impropers(int flag, char *line)
       improper_atom4[m][num_improper[m]] = atom4;
       num_improper[m]++;
       if (newton_bond == 0) {
-	m = atom1-1;
-	improper_type[m][num_improper[m]] = itype;
-	improper_atom1[m][num_improper[m]] = atom1;
-	improper_atom2[m][num_improper[m]] = atom2;
-	improper_atom3[m][num_improper[m]] = atom3;
-	improper_atom4[m][num_improper[m]] = atom4;
-	num_improper[m]++;
-	m = atom3-1;
-	improper_type[m][num_improper[m]] = itype;
-	improper_atom1[m][num_improper[m]] = atom1;
-	improper_atom2[m][num_improper[m]] = atom2;
-	improper_atom3[m][num_improper[m]] = atom3;
-	improper_atom4[m][num_improper[m]] = atom4;
-	num_improper[m]++;
-	m = atom4-1;
-	improper_type[m][num_improper[m]] = itype;
-	improper_atom1[m][num_improper[m]] = atom1;
-	improper_atom2[m][num_improper[m]] = atom2;
-	improper_atom3[m][num_improper[m]] = atom3;
-	improper_atom4[m][num_improper[m]] = atom4;
-	num_improper[m]++;
+        m = atom1-1;
+        improper_type[m][num_improper[m]] = itype;
+        improper_atom1[m][num_improper[m]] = atom1;
+        improper_atom2[m][num_improper[m]] = atom2;
+        improper_atom3[m][num_improper[m]] = atom3;
+        improper_atom4[m][num_improper[m]] = atom4;
+        num_improper[m]++;
+        m = atom3-1;
+        improper_type[m][num_improper[m]] = itype;
+        improper_atom1[m][num_improper[m]] = atom1;
+        improper_atom2[m][num_improper[m]] = atom2;
+        improper_atom3[m][num_improper[m]] = atom3;
+        improper_atom4[m][num_improper[m]] = atom4;
+        num_improper[m]++;
+        m = atom4-1;
+        improper_type[m][num_improper[m]] = itype;
+        improper_atom1[m][num_improper[m]] = atom1;
+        improper_atom2[m][num_improper[m]] = atom2;
+        improper_atom3[m][num_improper[m]] = atom3;
+        improper_atom4[m][num_improper[m]] = atom4;
+        num_improper[m]++;
       }
     } else {
       count[atom2-1]++;
       if (newton_bond == 0) {
-	count[atom1-1]++;
-	count[atom3-1]++;
-	count[atom4-1]++;
+        count[atom1-1]++;
+        count[atom3-1]++;
+        count[atom4-1]++;
       }
     }
   }
@@ -1087,13 +1064,9 @@ void Molecule::nspecial_read(int flag, char *line)
 
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 4)
-        error->all(FLERR,"Invalid Special Bond Counts section in "
-                   "molecule file");
-    }
-    sscanf(line,"%d %d %d %d",&tmp,&c1,&c2,&c3);
+    if (4 != sscanf(line,"%d %d %d %d",&tmp,&c1,&c2,&c3))
+      error->all(FLERR,"Invalid Special Bond Counts section in "
+                 "molecule file");
 
     if (flag) {
       nspecial[i][0] = c1;
@@ -1117,13 +1090,13 @@ void Molecule::special_read(char *line)
     nwords = parse(line,words,maxspecial+1);
     if (nwords != nspecial[i][2]+1)
       error->all(FLERR,"Molecule file special list "
-		 "does not match special count");
+                 "does not match special count");
 
     for (m = 1; m < nwords; m++) {
       special[i][m-1] = ATOTAGINT(words[m]);
       if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
-	  special[i][m-1] == i+1)
-	error->all(FLERR,"Invalid special atom index in molecule file");
+          special[i][m-1] == i+1)
+        error->all(FLERR,"Invalid special atom index in molecule file");
     }
   }
 
@@ -1140,6 +1113,12 @@ void Molecule::special_generate()
   tagint atom1,atom2;
   int count[natoms];
 
+  // temporary array for special atoms
+
+  tagint **tmpspecial;
+  memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial");
+  memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial);
+
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
   // 1-2 neighbors
@@ -1151,10 +1130,10 @@ void Molecule::special_generate()
         atom2 = bond_atom[i][j]-1;
         nspecial[i][0]++;
         nspecial[atom2][0]++;
-        if (count[i] >= maxspecial || count[atom2] >= maxspecial)
+        if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
           error->one(FLERR,"Molecule auto special bond generation overflow");
-        special[i][count[i]++] = atom2 + 1;
-        special[atom2][count[atom2]++] = i + 1;
+        tmpspecial[i][count[i]++] = atom2 + 1;
+        tmpspecial[atom2][count[atom2]++] = i + 1;
       }
     }
   } else {
@@ -1163,9 +1142,9 @@ void Molecule::special_generate()
       for (int j = 0; j < num_bond[i]; j++) {
         atom1 = i;
         atom2 = bond_atom[i][j];
-        if (count[atom1] >= maxspecial)
+        if (count[atom1] >= atom->maxspecial)
           error->one(FLERR,"Molecule auto special bond generation overflow");
-        special[i][count[atom1]++] = atom2;
+        tmpspecial[i][count[atom1]++] = atom2;
       }
     }
   }
@@ -1177,18 +1156,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[special[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
         dedup = 0;
         for (int k =0; k < count[i]; k++) {
-          if (special[special[i][m]-1][j] == special[i][k] ||
-              special[special[i][m]-1][j] == i+1) {
+          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
             dedup = 1;
           }
         }
         if (!dedup) {
-          if (count[i] >= maxspecial)
+          if (count[i] >= atom->maxspecial)
             error->one(FLERR,"Molecule auto special bond generation overflow");
-          special[i][count[i]++] = special[special[i][m]-1][j];
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
           nspecial[i][1]++;
         }
       }
@@ -1201,23 +1180,34 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[special[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
         dedup = 0;
         for (int k =0; k < count[i]; k++) {
-          if (special[special[i][m]-1][j] == special[i][k] ||
-              special[special[i][m]-1][j] == i+1) {
+          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
             dedup = 1;
           }
         }
         if (!dedup) {
-          if (count[i] >= maxspecial)
+          if (count[i] >= atom->maxspecial)
             error->one(FLERR,"Molecule auto special bond generation overflow");
-          special[i][count[i]++] = special[special[i][m]-1][j];
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
           nspecial[i][2]++;
         }
       }
     }
   }
+
+  maxspecial = 0;
+  for (int i = 0; i < natoms; i++)
+    maxspecial = MAX(maxspecial,nspecial[i][2]);
+
+  memory->create(special,natoms,maxspecial,"molecule:special");
+  for (int i = 0; i < natoms; i++)
+    for (int j = 0; j < nspecial[i][2]; j++)
+      special[i][j] = tmpspecial[i][j];
+
+  memory->destroy(tmpspecial);
 }
 
 /* ----------------------------------------------------------------------
@@ -1229,7 +1219,8 @@ void Molecule::shakeflag_read(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    sscanf(line,"%d %d",&tmp,&shake_flag[i]);
+    if (2 != sscanf(line,"%d %d",&tmp,&shake_flag[i]))
+      error->all(FLERR,"Invalid Shake Flags section in molecule file");
   }
 
   for (int i = 0; i < natoms; i++)
@@ -1243,23 +1234,32 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int tmp;
+  int tmp, nmatch=0, nwant=0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (shake_flag[i] == 1)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]);
-    else if (shake_flag[i] == 2)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1]);
-    else if (shake_flag[i] == 3)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]);
-    else if (shake_flag[i] == 4)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
-             TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1],
-             &shake_atom[i][2],&shake_atom[i][3]);
+    if (shake_flag[i] == 1) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT
+                      " " TAGINT_FORMAT,&tmp,&shake_atom[i][0],
+                      &shake_atom[i][1],&shake_atom[i][2]);
+      nwant = 4;
+    } else if (shake_flag[i] == 2) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT,
+                      &tmp,&shake_atom[i][0],&shake_atom[i][1]);
+      nwant = 3;
+    } else if (shake_flag[i] == 3) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT
+                      " " TAGINT_FORMAT,&tmp,&shake_atom[i][0],
+                      &shake_atom[i][1],&shake_atom[i][2]);
+      nwant = 4;
+    } else if (shake_flag[i] == 4) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
+                      TAGINT_FORMAT " " TAGINT_FORMAT,
+                      &tmp,&shake_atom[i][0],&shake_atom[i][1],
+                      &shake_atom[i][2],&shake_atom[i][3]);
+      nwant = 5;
+    }
+    if (nmatch != nwant)
+      error->all(FLERR,"Invalid shake atom in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1277,19 +1277,27 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  int tmp;
+  int tmp, nmatch=0, nwant=0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (shake_flag[i] == 1)
-      sscanf(line,"%d %d %d %d",&tmp,
-             &shake_type[i][0],&shake_type[i][1],&shake_type[i][2]);
-    else if (shake_flag[i] == 2)
-      sscanf(line,"%d %d",&tmp,&shake_type[i][0]);
-    else if (shake_flag[i] == 3)
-      sscanf(line,"%d %d %d",&tmp,&shake_type[i][0],&shake_type[i][1]);
-    else if (shake_flag[i] == 4)
-      sscanf(line,"%d %d %d %d",&tmp,
-             &shake_type[i][0],&shake_type[i][1],&shake_type[i][2]);
+    if (shake_flag[i] == 1) {
+      nmatch = sscanf(line,"%d %d %d %d",&tmp,&shake_type[i][0],
+                      &shake_type[i][1],&shake_type[i][2]);
+      nwant = 4;
+    } else if (shake_flag[i] == 2) {
+      nmatch = sscanf(line,"%d %d",&tmp,&shake_type[i][0]);
+      nwant = 2;
+    } else if (shake_flag[i] == 3) {
+      nmatch = sscanf(line,"%d %d %d",&tmp,&shake_type[i][0],
+                      &shake_type[i][1]);
+      nwant = 3;
+    } else if (shake_flag[i] == 4) {
+      nmatch = sscanf(line,"%d %d %d %d",&tmp,&shake_type[i][0],
+                      &shake_type[i][1],&shake_type[i][2]);
+      nwant = 4;
+    }
+    if (nmatch != nwant)
+      error->all(FLERR,"Invalid shake type data in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1323,19 +1331,19 @@ void Molecule::body(int flag, int pflag, char *line)
     ncount = atom->count_words(line);
     if (ncount == 0)
       error->one(FLERR,"Too few values in body section of molecule file");
-    if (nword+ncount > nparam) 
+    if (nword+ncount > nparam)
       error->all(FLERR,"Too many values in body section of molecule file");
-    
+
     if (flag) {
       if (pflag == 0) {
         ibodyparams[nword++] = force->inumeric(FLERR,strtok(line," \t\n\r\f"));
         for (i = 1; i < ncount; i++)
-          ibodyparams[nword++] = 
+          ibodyparams[nword++] =
             force->inumeric(FLERR,strtok(NULL," \t\n\r\f"));
       } else {
         dbodyparams[nword++] = force->numeric(FLERR,strtok(line," \t\n\r\f"));
         for (i = 1; i < ncount; i++)
-          dbodyparams[nword++] = 
+          dbodyparams[nword++] =
             force->numeric(FLERR,strtok(NULL," \t\n\r\f"));
       }
     } else nword += ncount;
@@ -1480,7 +1488,7 @@ void Molecule::allocate()
   if (radiusflag) memory->create(radius,natoms,"molecule:radius");
   if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
 
-  // always allocate num_bond,num_angle,etc and special+nspecial
+  // always allocate num_bond,num_angle,etc and nspecial
   // even if not in molecule file, initialize to 0
   // this is so methods that use these arrays don't have to check they exist
 
@@ -1492,55 +1500,55 @@ void Molecule::allocate()
   for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
   memory->create(num_improper,natoms,"molecule:num_improper");
   for (int i = 0; i < natoms; i++) num_improper[i] = 0;
-
-  memory->create(special,natoms,maxspecial,"molecule:special");
-
   memory->create(nspecial,natoms,3,"molecule:nspecial");
   for (int i = 0; i < natoms; i++)
     nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
 
+  if (specialflag)
+    memory->create(special,natoms,maxspecial,"molecule:special");
+
   if (bondflag) {
     memory->create(bond_type,natoms,bond_per_atom,
-		   "molecule:bond_type");
+                   "molecule:bond_type");
     memory->create(bond_atom,natoms,bond_per_atom,
-		   "molecule:bond_atom");
+                   "molecule:bond_atom");
   }
 
   if (angleflag) {
     memory->create(angle_type,natoms,angle_per_atom,
-		   "molecule:angle_type");
+                   "molecule:angle_type");
     memory->create(angle_atom1,natoms,angle_per_atom,
-		   "molecule:angle_atom1");
+                   "molecule:angle_atom1");
     memory->create(angle_atom2,natoms,angle_per_atom,
-		   "molecule:angle_atom2");
+                   "molecule:angle_atom2");
     memory->create(angle_atom3,natoms,angle_per_atom,
-		   "molecule:angle_atom3");
+                   "molecule:angle_atom3");
   }
 
   if (dihedralflag) {
     memory->create(dihedral_type,natoms,dihedral_per_atom,
-		   "molecule:dihedral_type");
+                   "molecule:dihedral_type");
     memory->create(dihedral_atom1,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom1");
+                   "molecule:dihedral_atom1");
     memory->create(dihedral_atom2,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom2");
+                   "molecule:dihedral_atom2");
     memory->create(dihedral_atom3,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom3");
+                   "molecule:dihedral_atom3");
     memory->create(dihedral_atom4,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom4");
+                   "molecule:dihedral_atom4");
   }
 
   if (improperflag) {
     memory->create(improper_type,natoms,improper_per_atom,
-		   "molecule:improper_type");
+                   "molecule:improper_type");
     memory->create(improper_atom1,natoms,improper_per_atom,
-		   "molecule:improper_atom1");
+                   "molecule:improper_atom1");
     memory->create(improper_atom2,natoms,improper_per_atom,
-		   "molecule:improper_atom2");
+                   "molecule:improper_atom2");
     memory->create(improper_atom3,natoms,improper_per_atom,
-		   "molecule:improper_atom3");
+                   "molecule:improper_atom3");
     memory->create(improper_atom4,natoms,improper_per_atom,
-		   "molecule:improper_atom4");
+                   "molecule:improper_atom4");
   }
 
   if (shakeflag) {
@@ -1653,7 +1661,7 @@ void Molecule::parse_keyword(int flag, char *line, char *keyword)
     if (me == 0) {
       if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
-	if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
+        if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       }
       if (fgets(keyword,MAXLINE,fp) == NULL) eof = 1;
     }
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index a5ca7a5366..93f4b13bf2 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -40,16 +40,18 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   ilist = NULL;
   numneigh = NULL;
   firstneigh = NULL;
-  firstdouble = NULL;
 
   // defaults, but may be reset by post_constructor()
 
   occasional = 0;
   ghost = 0;
   ssa = 0;
+  history = 0;
+  respaouter = 0;
+  respamiddle = 0;
+  respainner = 0;
   copy = 0;
   copymode = 0;
-  dnum = 0;
 
   // ptrs
 
@@ -60,17 +62,24 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   listskip = NULL;
   listfull = NULL;
 
-  listhistory = NULL;
-  fix_history = NULL;
-
-  respamiddle = 0;
-  listinner = NULL;
-  listmiddle = NULL;
-
   fix_bond = NULL;
 
   ipage = NULL;
-  dpage = NULL;
+
+  // extra rRESPA lists
+
+  inum_inner = gnum_inner = 0;
+  ilist_inner = NULL;
+  numneigh_inner = NULL;
+  firstneigh_inner = NULL;
+
+  inum_middle = gnum_middle = 0;
+  ilist_middle = NULL;
+  numneigh_middle = NULL;
+  firstneigh_middle = NULL;
+
+  ipage_inner = NULL;
+  ipage_middle = NULL;
 
   // Kokkos package
 
@@ -79,7 +88,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
 
   // USER-DPD package
 
-  ndxAIR_ssa = NULL;
+  np = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -91,18 +100,25 @@ NeighList::~NeighList()
     memory->destroy(ilist);
     memory->destroy(numneigh);
     memory->sfree(firstneigh);
-    memory->sfree(firstdouble);
-
     delete [] ipage;
-    delete [] dpage;
+  }
+
+  if (respainner) {
+    memory->destroy(ilist_inner);
+    memory->destroy(numneigh_inner);
+    memory->sfree(firstneigh_inner);
+    delete [] ipage_inner;
+  }
+
+  if (respamiddle) {
+    memory->destroy(ilist_middle);
+    memory->destroy(numneigh_middle);
+    memory->sfree(firstneigh_middle);
+    delete [] ipage_middle;
   }
 
   delete [] iskip;
   memory->destroy(ijskip);
-
-  if (ssa) {
-    memory->sfree(ndxAIR_ssa);
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -111,8 +127,7 @@ NeighList::~NeighList()
    copy -> set listcopy for list to copy from
    skip -> set listskip for list to skip from, create copy of itype,ijtype
    halffull -> set listfull for full list to derive from
-   history -> set LH and FH ptrs in partner list that uses the history info
-   respaouter -> set listinner/listmiddle for other rRESPA lists
+   respaouter -> set all 3 outer/middle/inner flags
    bond -> set fix_bond to Fix that made the request
 ------------------------------------------------------------------------- */
 
@@ -123,8 +138,11 @@ void NeighList::post_constructor(NeighRequest *nq)
   occasional = nq->occasional;
   ghost = nq->ghost;
   ssa = nq->ssa;
+  history = nq->history;
+  respaouter = nq->respaouter;
+  respamiddle = nq->respamiddle;
+  respainner = nq->respainner;
   copy = nq->copy;
-  dnum = nq->dnum;
 
   if (nq->copy)
     listcopy = neighbor->lists[nq->copylist];
@@ -144,24 +162,6 @@ void NeighList::post_constructor(NeighRequest *nq)
   if (nq->halffull)
     listfull = neighbor->lists[nq->halffulllist];
 
-  if (nq->history) {
-    neighbor->lists[nq->historylist]->listhistory = this;
-    int tmp;
-    neighbor->lists[nq->historylist]->fix_history = 
-      (Fix *) ((Pair *) nq->requestor)->extract("history",tmp);
-  }
-  
-  if (nq->respaouter) {
-    if (nq->respamiddlelist < 0) {
-      respamiddle = 0;
-      listinner = neighbor->lists[nq->respainnerlist];
-    } else {
-      respamiddle = 1;
-      listmiddle = neighbor->lists[nq->respamiddlelist];
-      listinner = neighbor->lists[nq->respainnerlist];
-    }
-  }
-
   if (nq->bond) fix_bond = (Fix *) nq->requestor;
 }
 
@@ -177,40 +177,39 @@ void NeighList::setup_pages(int pgsize_caller, int oneatom_caller)
   for (int i = 0; i < nmypage; i++)
     ipage[i].init(oneatom,pgsize,PGDELTA);
 
-  if (dnum) {
-    dpage = new MyPage[nmypage];
+  if (respainner) {
+    ipage_inner = new MyPage[nmypage];
     for (int i = 0; i < nmypage; i++)
-      dpage[i].init(dnum*oneatom,dnum*pgsize,PGDELTA);
-  } else dpage = NULL;
+      ipage_inner[i].init(oneatom,pgsize,PGDELTA);
+  }
+
+  if (respamiddle) {
+    ipage_middle = new MyPage[nmypage];
+    for (int i = 0; i < nmypage; i++)
+      ipage_middle[i].init(oneatom,pgsize,PGDELTA);
+  }
 }
 
 /* ----------------------------------------------------------------------
    grow per-atom data to allow for nlocal/nall atoms
-   for parent lists:
-     also trigger grow in child list(s) which are not built themselves
-     history calls grow() in listhistory
-     respaouter calls grow() in respainner, respamiddle
    triggered by neighbor list build
    not called if a copy list
 ------------------------------------------------------------------------- */
 
 void NeighList::grow(int nlocal, int nall)
 {
-  // trigger grow() in children before possible return
-
-  if (listhistory) listhistory->grow(nlocal,nall);
-  if (listinner) listinner->grow(nlocal,nall);
-  if (listmiddle) listmiddle->grow(nlocal,nall);
-
   // skip if data structs are already big enough
 
-  if (ghost) {
+  if (ssa) {
+    if ((nlocal * 3) + nall <= maxatom) return;
+  } else if (ghost) {
     if (nall <= maxatom) return;
   } else {
     if (nlocal <= maxatom) return;
   }
 
-  maxatom = atom->nmax;
+  if (ssa) maxatom = (nlocal * 3) + nall;
+  else maxatom = atom->nmax;
 
   memory->destroy(ilist);
   memory->destroy(numneigh);
@@ -219,16 +218,25 @@ void NeighList::grow(int nlocal, int nall)
   memory->create(numneigh,maxatom,"neighlist:numneigh");
   firstneigh = (int **) memory->smalloc(maxatom*sizeof(int *),
                                         "neighlist:firstneigh");
-  if (dnum) {
-    memory->sfree(firstdouble);
-    firstdouble = (double **) memory->smalloc(maxatom*sizeof(double *),
-                                              "neighlist:firstdouble");
+
+  if (respainner) {
+    memory->destroy(ilist_inner);
+    memory->destroy(numneigh_inner);
+    memory->sfree(firstneigh_inner);
+    memory->create(ilist_inner,maxatom,"neighlist:ilist_inner");
+    memory->create(numneigh_inner,maxatom,"neighlist:numneigh_inner");
+    firstneigh_inner = (int **) memory->smalloc(maxatom*sizeof(int *),
+                                                "neighlist:firstneigh_inner");
   }
 
-  if (ssa) {
-    if (ndxAIR_ssa) memory->sfree(ndxAIR_ssa);
-    ndxAIR_ssa = (uint16_t (*)[8]) memory->smalloc(sizeof(uint16_t)*8*maxatom,
-      "neighlist:ndxAIR_ssa");
+  if (respamiddle) {
+    memory->destroy(ilist_middle);
+    memory->destroy(numneigh_middle);
+    memory->sfree(firstneigh_middle);
+    memory->create(ilist_middle,maxatom,"neighlist:ilist_middle");
+    memory->create(numneigh_middle,maxatom,"neighlist:numneigh_middle");
+    firstneigh_middle = (int **) memory->smalloc(maxatom*sizeof(int *),
+                                                 "neighlist:firstneigh_middle");
   }
 }
 
@@ -260,22 +268,20 @@ void NeighList::print_attributes()
   printf("  %d = size\n",rq->size);
   printf("  %d = history\n",rq->history);
   printf("  %d = granonesided\n",rq->granonesided);
-  printf("  %d = respainner\n",rq->respainner);
-  printf("  %d = respamiddle\n",rq->respamiddle);
   printf("  %d = respaouter\n",rq->respaouter);
+  printf("  %d = respamiddle\n",rq->respamiddle);
+  printf("  %d = respainner\n",rq->respainner);
   printf("  %d = bond\n",rq->bond);
   printf("  %d = omp\n",rq->omp);
   printf("  %d = intel\n",rq->intel);
   printf("  %d = kokkos host\n",rq->kokkos_host);
   printf("  %d = kokkos device\n",rq->kokkos_device);
   printf("  %d = ssa flag\n",ssa);
-  printf("  %d = dnum\n",dnum);
   printf("\n");
   printf("  %d = skip flag\n",rq->skip);
   printf("  %d = off2on\n",rq->off2on);
   printf("  %d = copy flag\n",rq->copy);
   printf("  %d = half/full\n",rq->halffull);
-  printf("  %d = history/partner\n",rq->history_partner);
   printf("\n");
 }
 
@@ -299,14 +305,25 @@ bigint NeighList::memory_usage()
       bytes += ipage[i].size();
   }
 
-  if (dnum && dpage) {
-    for (int i = 0; i < nmypage; i++) {
-      bytes += maxatom * sizeof(double *);
-      bytes += dpage[i].size();
+  if (respainner) {
+    bytes += memory->usage(ilist_inner,maxatom);
+    bytes += memory->usage(numneigh_inner,maxatom);
+    bytes += maxatom * sizeof(int *);
+    if (ipage_inner) {
+      for (int i = 0; i < nmypage; i++)
+        bytes += ipage_inner[i].size();
     }
   }
 
-  if (ndxAIR_ssa) bytes += sizeof(uint16_t) * 8 * maxatom;
+  if (respamiddle) {
+    bytes += memory->usage(ilist_middle,maxatom);
+    bytes += memory->usage(numneigh_middle,maxatom);
+    bytes += maxatom * sizeof(int *);
+    if (ipage_middle) {
+      for (int i = 0; i < nmypage; i++)
+        bytes += ipage_middle[i].size();
+    }
+  }
 
   return bytes;
 }
diff --git a/src/neigh_list.h b/src/neigh_list.h
index 3fb3868114..755a1bf134 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -34,9 +34,12 @@ class NeighList : protected Pointers {
   int occasional;                  // 0 if build every reneighbor, 1 if not
   int ghost;                       // 1 if list stores neighbors of ghosts
   int ssa;                         // 1 if list stores Shardlow data
-  int copy;                        // 1 if this list is (host) copied from another list
+  int history;                     // 1 if there is neigh history (FixNeighHist)
+  int respaouter;                  // 1 if list is a rRespa outer list
+  int respamiddle;                 // 1 if there is also a rRespa middle list
+  int respainner;                  // 1 if there is also a rRespa inner list
+  int copy;                        // 1 if this list is copied from another list
   int copymode;                    // 1 if this is a Kokkos on-device copy
-  int dnum;                        // # of doubles per neighbor, 0 if none
 
   // data structs to store neighbor pairs I,J and associated values
 
@@ -45,13 +48,28 @@ class NeighList : protected Pointers {
   int *ilist;                      // local indices of I atoms
   int *numneigh;                   // # of J neighbors for each I atom
   int **firstneigh;                // ptr to 1st J int value of each I atom
-  double **firstdouble;            // ptr to 1st J double value of each I atom
   int maxatom;                     // size of allocated per-atom arrays
 
   int pgsize;                      // size of each page
   int oneatom;                     // max size for one atom
   MyPage *ipage;              // pages of neighbor indices
-  MyPage *dpage;           // pages of neighbor doubles, if dnum > 0
+
+  // data structs to store rRESPA neighbor pairs I,J and associated values
+
+  int inum_inner;                  // # of I atoms neighbors are stored for
+  int gnum_inner;                  // # of ghost atoms neighbors are stored for
+  int *ilist_inner;                // local indices of I atoms
+  int *numneigh_inner;             // # of J neighbors for each I atom
+  int **firstneigh_inner;          // ptr to 1st J int value of each I atom
+
+  int inum_middle;                 // # of I atoms neighbors are stored for
+  int gnum_middle;                 // # of ghost atoms neighbors are stored for
+  int *ilist_middle;               // local indices of I atoms
+  int *numneigh_middle;            // # of J neighbors for each I atom
+  int **firstneigh_middle;         // ptr to 1st J int value of each I atom
+
+  MyPage *ipage_inner;        // pages of neighbor indices for inner
+  MyPage *ipage_middle;       // pages of neighbor indices for middle
 
   // atom types to skip when building list
   // copied info from corresponding request into realloced vec/array
@@ -65,13 +83,6 @@ class NeighList : protected Pointers {
   NeighList *listskip;          // me = skip list, point to list I skip from
   NeighList *listfull;          // me = half list, point to full I derive from
 
-  NeighList *listhistory;       // list storing neigh history
-  class Fix *fix_history;       // fix that stores history info
-
-  int respamiddle;              // 1 if this respaouter has middle list
-  NeighList *listinner;         // me = respaouter, point to respainner
-  NeighList *listmiddle;        // me = respaouter, point to respamiddle
-
   class Fix *fix_bond;          // fix that stores bond info
 
   // Kokkos package
@@ -81,7 +92,7 @@ class NeighList : protected Pointers {
 
   // USER-DPD package and Shardlow Splitting Algorithm (SSA) support
 
-  uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR
+  class NPair *np;           // ptr to NPair instance I depend on
 
   // methods
 
diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp
index 8d720e766c..1ad111d9c5 100644
--- a/src/neigh_request.cpp
+++ b/src/neigh_request.cpp
@@ -36,13 +36,13 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
 
   half = 1;
   full = 0;
-  
+
   // attribute flags, mutiple can be set to 1
   // default is every reneighboring, not occasional
   // default is use newton_pair setting in force
   // default is no neighbors of ghosts
   // default is use cutoffs, not size of particles
-  // default is no additional neighbor history info
+  // default is no associated neighbor history info in FixNeighHistory
   // default is no one-sided sphere/surface interactions (when size = 1)
   // default is neighbors of atoms, not bonds
   // default is no multilevel rRESPA neighbors
@@ -68,10 +68,8 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
   cut = 0;
   cutoff = 0.0;
 
-  dnum = 0;
-
   // skip info, default is no skipping
-  
+
   skip = 0;
   iskip = NULL;
   ijskip = NULL;
@@ -88,11 +86,6 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
   copylist = -1;
   halffull = 0;
   halffulllist = -1;
-  history_partner = 0;
-  historylist = -1;
-  respaouterlist = -1;
-  respamiddlelist = -1;
-  respainnerlist = -1;
   unique = 0;
 
   // internal settings
@@ -130,7 +123,7 @@ int NeighRequest::identical(NeighRequest *other)
 
   // only compare settings made by requestors
   // not settings made later by Neighbor class
-  
+
   if (pair != other->pair) same = 0;
   if (fix != other->fix) same = 0;
   if (compute != other->compute) same = 0;
@@ -158,10 +151,8 @@ int NeighRequest::identical(NeighRequest *other)
   if (copy != other->copy) same = 0;
   if (cutoff != other->cutoff) same = 0;
 
-  if (dnum != other->dnum) same = 0;
-
   if (skip != other->skip) same = 0;
-  if (skip) same = same_skip(other);
+  if (same && skip && other->skip) same = same_skip(other);
 
   return same;
 }
@@ -226,8 +217,6 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag)
   cut = other->cut;
   cutoff = other->cutoff;
 
-  dnum = other->dnum;
-
   iskip = NULL;
   ijskip = NULL;
 
diff --git a/src/neigh_request.h b/src/neigh_request.h
index 70f7783a70..16e6f1a8c0 100644
--- a/src/neigh_request.h
+++ b/src/neigh_request.h
@@ -59,12 +59,12 @@ class NeighRequest : protected Pointers {
   
   int ghost;             // 1 if includes ghost atom neighbors
   int size;              // 1 if pair cutoff set by particle radius
-  int history;           // 1 if stores neighbor history info
+  int history;           // 1 if there is also neigh history info (FixNeighHist)
   int granonesided;      // 1 if one-sided granular list for 
                          //   sphere/surf interactions
-  int respainner;        // 1 if a rRESPA inner list
-  int respamiddle;       // 1 if a rRESPA middle list
-  int respaouter;        // 1 if a rRESPA outer list
+  int respainner;        // 1 if need a rRESPA inner list
+  int respamiddle;       // 1 if need a rRESPA middle list
+  int respaouter;        // 1 if need a rRESPA outer list
   int bond;              // 1 if store bond neighbors instead of atom neighs
   int omp;               // set by USER-OMP package
   int intel;             // set by USER-INTEL package
@@ -74,8 +74,6 @@ class NeighRequest : protected Pointers {
   int cut;               // 1 if use a non-standard cutoff length
   double cutoff;         // special cutoff distance for this list
 
-  int dnum;              // # of extra floating point values stored in list
-
   // flags set by pair hybrid
 
   int skip;              // 1 if this list skips atom types from another list
@@ -100,21 +98,9 @@ class NeighRequest : protected Pointers {
   int halffull;          // 1 if half list computed from another full list
   int halffulllist;      // index of full list to derive half from
 
-  int history_partner;   // 1 if this list partners with a history list
-  int historylist;       // index of the associated history list
-                         // for history = 1, index of the non-history partner
-
-  int respaouterlist;    // index of respaouter/middle/inner lists
-  int respamiddlelist;   // which this rREPSA list is associated with
-  int respainnerlist;    // each rRESPA style list points at the others
-
   int unique;            // 1 if this list requires its own
                          // NStencil, Nbin class - because of requestor cutoff
 
-  // pointer to FSH class, set by requestor class (not by Neighbor)
-
-  class FixShearHistory *fix_history;  // fix that stores per-atom history info
-
   // -----------------------------  
   // internal settings made by Neighbor class
   // -----------------------------  
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index ef150902e3..686552656a 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -22,6 +22,10 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
+#include "nbin.h"
+#include "nstencil.h"
+#include "npair.h"
+#include "ntopo.h"
 #include "style_nbin.h"
 #include "style_nstencil.h"
 #include "style_npair.h"
@@ -129,8 +133,6 @@ pairclass(NULL), pairnames(NULL), pairmasks(NULL)
   old_pgsize = pgsize;
   old_oneatom = oneatom;
 
-  zeroes = NULL;
-
   binclass = NULL;
   binnames = NULL;
   binmasks = NULL;
@@ -204,8 +206,6 @@ Neighbor::~Neighbor()
     if (old_requests[i]) delete old_requests[i];
   memory->sfree(old_requests);
 
-  delete [] zeroes;
-
   delete [] binclass;
   delete [] binnames;
   delete [] binmasks;
@@ -662,14 +662,12 @@ int Neighbor::init_pair()
   // purpose is to avoid duplicate or inefficient builds
   // may add new requests if a needed request to derive from does not exist
   // methods:
-  //   (1) other = point history and rRESPA lists at their partner lists
+  //   (1) unique = create unique lists if cutoff is explicitly set
   //   (2) skip = create any new non-skip lists needed by pair hybrid skip lists
   //   (3) granular = adjust parent and skip lists for granular onesided usage
   //   (4) h/f = pair up any matching half/full lists
   //   (5) copy = convert as many lists as possible to copy lists
   // order of morph methods matters:
-  //   (1) before (2), b/c (2) needs to know history partner pairings
-  //   (2) after (1), b/c (2) may also need to create new history lists
   //   (3) after (2), b/c it adjusts lists created by (2)
   //   (4) after (2) and (3), 
   //       b/c (2) may create new full lists, (3) may change them
@@ -677,7 +675,7 @@ int Neighbor::init_pair()
 
   int nrequest_original = nrequest;
 
-  morph_other();
+  morph_unique();
   morph_skip();
   morph_granular();     // this method can change flags set by requestor
   morph_halffull();
@@ -804,7 +802,7 @@ int Neighbor::init_pair()
     }
 
     PairCreator pair_creator = pairclass[flag-1];
-    neigh_pair[i] = pair_creator(lmp);
+    lists[i]->np = neigh_pair[i] = pair_creator(lmp);
     neigh_pair[i]->post_constructor(requests[i]);
     neigh_pair[i]->istyle = flag;
 
@@ -823,23 +821,13 @@ int Neighbor::init_pair()
   }
 
   // allocate initial pages for each list, except if copy flag set
-  // allocate dnum vector of zeroes if set
   
-  int dnummax = 0;
   for (i = 0; i < nlist; i++) {
     if (lists[i]->copy) continue;
     lists[i]->setup_pages(pgsize,oneatom);
-    dnummax = MAX(dnummax,lists[i]->dnum);
-  }
-  
-  if (dnummax) {
-    delete [] zeroes;
-    zeroes = new double[dnummax];
-    for (i = 0; i < dnummax; i++) zeroes[i] = 0.0;
   }
 
   // first-time allocation of per-atom data for lists that are built and store
-  // lists that are not built: granhistory, respa inner/middle (no neigh_pair)
   // lists that do not store: copy 
   // use atom->nmax for both grow() args
   //   i.e. grow first time to expanded size to avoid future reallocs
@@ -919,40 +907,16 @@ int Neighbor::init_pair()
 
 /* ----------------------------------------------------------------------
    scan NeighRequests to set additional flags
-   only for history, respaouter, custom cutoff lists
+   only for custom cutoff lists
 ------------------------------------------------------------------------- */
 
-void Neighbor::morph_other()
+void Neighbor::morph_unique()
 {
   NeighRequest *irq;
   
   for (int i = 0; i < nrequest; i++) {
     irq = requests[i];
 
-    // if history, point this list and partner list at each other
-
-    if (irq->history) {
-      irq->historylist = i-1;
-      requests[i-1]->history_partner = 1;
-      requests[i-1]->historylist = i;
-    }
-
-    // if respaouter, point all associated rRESPA lists at each other
-
-    if (irq->respaouter) {
-      if (requests[i-1]->respainner) {
-        irq->respainnerlist = i-1;
-        requests[i-1]->respaouterlist = i;
-      } else {
-        irq->respamiddlelist = i-1;
-        requests[i-1]->respaouterlist = i;
-        requests[i-1]->respainnerlist = i-1;
-        irq->respainnerlist = i-2;
-        requests[i-2]->respaouterlist = i;
-        requests[i-2]->respamiddlelist = i-1;
-      }
-    }
-    
     // if cut flag set by requestor, set unique flag
     // this forces Pair,Stencil,Bin styles to be instantiated separately
 
@@ -983,8 +947,6 @@ void Neighbor::morph_skip()
     // halffull list and its full parent may both skip,
     //   but are checked to insure matching skip info
 
-    if (irq->history) continue;
-    if (irq->respainner || irq->respamiddle) continue;
     if (irq->halffull) continue;
     if (irq->copy) continue;
 
@@ -1017,12 +979,11 @@ void Neighbor::morph_skip()
       //   else 2 lists do not store same pairs
       //   or their data structures are different
       // this includes custom cutoff set by requestor
-      // no need to check respaouter b/c it stores same pairs
-      // no need to check dnum b/c only set for history
       // NOTE: need check for 2 Kokkos flags?
 
       if (irq->ghost != jrq->ghost) continue;
       if (irq->size != jrq->size) continue;
+      if (irq->history != jrq->history) continue;
       if (irq->bond != jrq->bond) continue;
       if (irq->omp != jrq->omp) continue;
       if (irq->intel != jrq->intel) continue;
@@ -1041,8 +1002,8 @@ void Neighbor::morph_skip()
     // else create a new identical list except non-skip
     // for new list, set neigh = 1, skip = 0, no skip vec/array,
     //   copy unique flag (since copy_request() will not do it)
-    // note: parents of skip lists do not have associated history list
-    //   b/c child skip lists store their own history info
+    // note: parents of skip lists do not have associated history
+    //   b/c child skip lists have the associated history
 
     if (j < nrequest) irq->skiplist = j;
     else {
@@ -1103,7 +1064,6 @@ void Neighbor::morph_granular()
       if (onesided == 2) break;
     }
 
-
     // if onesided = 2, parent has children with both granonesided = 0/1
     // force parent newton off (newton = 2) to enable onesided skip by child
     // set parent granonesided = 0, so it stores all neighs in usual manner
@@ -1147,16 +1107,9 @@ void Neighbor::morph_halffull()
 
     if (!irq->half) continue;
 
-    // Kokkos doesn't yet support half from full
-
-    if (irq->kokkos_host) continue;
-    if (irq->kokkos_device) continue;
-
     // these lists are created other ways, no need for halffull
     // do want to process skip lists
 
-    if (irq->history) continue;
-    if (irq->respainner || irq->respamiddle) continue;
     if (irq->copy) continue;
 
     // check all other lists
@@ -1175,11 +1128,10 @@ void Neighbor::morph_halffull()
       //   else 2 lists do not store same pairs
       //   or their data structures are different
       // this includes custom cutoff set by requestor
-      // no need to check respaouter b/c it stores same pairs
-      // no need to check dnum b/c only set for history
 
       if (irq->ghost != jrq->ghost) continue;
       if (irq->size != jrq->size) continue;
+      if (irq->history != jrq->history) continue;
       if (irq->bond != jrq->bond) continue;
       if (irq->omp != jrq->omp) continue;
       if (irq->intel != jrq->intel) continue;
@@ -1226,12 +1178,6 @@ void Neighbor::morph_copy()
 
     if (irq->copy) continue;
 
-    // these lists are created other ways, no need to copy
-    // skip lists are eligible to become a copy list
-
-    if (irq->history) continue;
-    if (irq->respainner || irq->respamiddle) continue;
-    
     // check all other lists
 
     for (j = 0; j < nrequest; j++) {
@@ -1268,9 +1214,9 @@ void Neighbor::morph_copy()
 
       if (irq->ghost && !jrq->ghost) continue;
 
-      // do not copy from a history list or a respa middle/inner list
+      // do not copy from a list with respa middle/inner
+      // b/c its outer list will not be complete
 
-      if (jrq->history) continue;
       if (jrq->respamiddle) continue;
       if (jrq->respainner) continue;
 
@@ -1278,12 +1224,11 @@ void Neighbor::morph_copy()
       //   else 2 lists do not store same pairs
       //   or their data structures are different
       // this includes custom cutoff set by requestor
-      // no need to check respaouter b/c it stores same pairs
       // no need to check omp b/c it stores same pairs
-      // no need to check dnum b/c only set for history
       // NOTE: need check for 2 Kokkos flags?
 
       if (irq->size != jrq->size) continue;
+      if (irq->history != jrq->history) continue;
       if (irq->bond != jrq->bond) continue;
       if (irq->intel != jrq->intel) continue;
       if (irq->kokkos_host != jrq->kokkos_host) continue;
@@ -1531,9 +1476,7 @@ void Neighbor::print_pairwise_info()
 
         // order these to get single output of most relevant
 
-        if (rq->history) 
-          fprintf(out,", history for (%d)",rq->historylist+1);
-        else if (rq->copy)
+        if (rq->copy)
           fprintf(out,", copy from (%d)",rq->copylist+1);
         else if (rq->halffull) 
           fprintf(out,", half/full from (%d)",rq->halffulllist+1);
@@ -1558,9 +1501,8 @@ void Neighbor::print_pairwise_info()
         if (rq->size) fprintf(out,", size");
         if (rq->history) fprintf(out,", history");
         if (rq->granonesided) fprintf(out,", onesided");
-        if (rq->respainner) fprintf(out,", respa outer");
-        if (rq->respamiddle) fprintf(out,", respa middle");
-        if (rq->respaouter) fprintf(out,", respa inner");
+        if (rq->respamiddle) fprintf(out,", respa outer/middle/inner");
+        else if (rq->respainner) fprintf(out,", respa outer/inner");
         if (rq->bond) fprintf(out,", bond");
         if (rq->omp) fprintf(out,", omp");
         if (rq->intel) fprintf(out,", intel");
@@ -1655,8 +1597,6 @@ int Neighbor::choose_bin(NeighRequest *rq)
 
   if (style == NSQ) return 0;
   if (rq->skip || rq->copy || rq->halffull) return 0;
-  if (rq->history) return 0;
-  if (rq->respainner || rq->respamiddle) return 0;
 
   // use request settings to match exactly one NBin class mask
   // checks are bitwise using NeighConst bit masks
@@ -1697,8 +1637,6 @@ int Neighbor::choose_stencil(NeighRequest *rq)
 
   if (style == NSQ) return 0;
   if (rq->skip || rq->copy || rq->halffull) return 0;
-  if (rq->history) return 0;
-  if (rq->respainner || rq->respamiddle) return 0;
 
   // convert newton request to newtflag = on or off
 
@@ -1789,11 +1727,6 @@ int Neighbor::choose_stencil(NeighRequest *rq)
 
 int Neighbor::choose_pair(NeighRequest *rq)
 {
-  // no neighbor list build performed
-
-  if (rq->history) return 0;
-  if (rq->respainner || rq->respamiddle) return 0;
-
   // error check for includegroup with ghost neighbor request
 
   if (includegroup && rq->ghost)
diff --git a/src/neighbor.h b/src/neighbor.h
index 64bced2293..c054cddb2b 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -54,7 +54,6 @@ class Neighbor : protected Pointers {
 
   double *bboxlo,*bboxhi;          // ptrs to full domain bounding box
                                    // different for orthog vs triclinic
-  double *zeroes;                  // vector of zeroes for shear history init
 
   // exclusion info, used by NeighPair
 
@@ -112,7 +111,7 @@ class Neighbor : protected Pointers {
   int decide();                     // decide whether to build or not
   virtual int check_distance();     // check max distance moved since last build
   void setup_bins();                // setup bins based on box and cutoff
-  virtual void build(int topoflag=1);  // build all perpetual neighbor lists
+  virtual void build(int);          // build all perpetual neighbor lists
   virtual void build_topology();    // pairwise topology neighbor lists
   void build_one(class NeighList *list, int preflag=0);
                                     // create a one-time pairwise neigh list
@@ -205,7 +204,7 @@ class Neighbor : protected Pointers {
   int init_pair();
   virtual void init_topology();
 
-  void morph_other();
+  void morph_unique();
   void morph_skip();
   void morph_granular();
   void morph_halffull();
diff --git a/src/npair.cpp b/src/npair.cpp
index 9fbb4d219d..4d06850e65 100644
--- a/src/npair.cpp
+++ b/src/npair.cpp
@@ -32,12 +32,16 @@ NPair::NPair(LAMMPS *lmp)
   last_build = -1;
   mycutneighsq = NULL;
   molecular = atom->molecular;
+  copymode = 0;
+  execution_space = Host;
 }
 
 /* ---------------------------------------------------------------------- */
 
 NPair::~NPair()
 {
+  if (copymode) return;
+
   memory->destroy(mycutneighsq);
 }
 
@@ -66,7 +70,6 @@ void NPair::copy_neighbor_info()
   cut_inner_sq = neighbor->cut_inner_sq;
   cut_middle_sq = neighbor->cut_middle_sq;
   cut_middle_inside_sq = neighbor->cut_middle_inside_sq;
-  zeroes = neighbor->zeroes;
   bboxlo = neighbor->bboxlo;
   bboxhi = neighbor->bboxhi;
 
diff --git a/src/npair.h b/src/npair.h
index 6941b86164..186f921a00 100644
--- a/src/npair.h
+++ b/src/npair.h
@@ -47,7 +47,6 @@ class NPair : protected Pointers {
   double cut_inner_sq;
   double cut_middle_sq;
   double cut_middle_inside_sq;
-  double *zeroes;
   double *bboxlo,*bboxhi;
 
   // exclusion data from Neighbor class
@@ -135,6 +134,9 @@ class NPair : protected Pointers {
     }
     return 0;
   };
+
+  int copymode;
+  ExecutionSpace execution_space;
 };
 
 }
diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp
index 1799d48fed..9426d22ed3 100644
--- a/src/npair_copy.cpp
+++ b/src/npair_copy.cpp
@@ -40,7 +40,5 @@ void NPairCopy::build(NeighList *list)
   list->ilist = listcopy->ilist;
   list->numneigh = listcopy->numneigh;
   list->firstneigh = listcopy->firstneigh;
-  list->firstdouble = listcopy->firstdouble;
   list->ipage = listcopy->ipage;
-  list->dpage = listcopy->dpage;
 }
diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp
index 11246b4af8..0145771f4a 100644
--- a/src/npair_half_respa_bin_newtoff.cpp
+++ b/src/npair_half_respa_bin_newtoff.cpp
@@ -63,22 +63,19 @@ void NPairHalfRespaBinNewtoff::build(NeighList *list)
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  NeighList *listinner = list->listinner;
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
-  MyPage *ipage_inner = listinner->ipage;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
+  MyPage *ipage_inner = list->ipage_inner;
 
-  NeighList *listmiddle;
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   MyPage *ipage_middle;
   int respamiddle = list->respamiddle;
   if (respamiddle) {
-    listmiddle = list->listmiddle;
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
-    ipage_middle = listmiddle->ipage;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
+    ipage_middle = list->ipage_middle;
   }
 
   int inum = 0;
@@ -185,6 +182,6 @@ void NPairHalfRespaBinNewtoff::build(NeighList *list)
   }
 
   list->inum = inum;
-  listinner->inum = inum;
-  if (respamiddle) listmiddle->inum = inum;
+  list->inum_inner = inum;
+  if (respamiddle) list->inum_middle = inum;
 }
diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp
index db76678036..72a613204d 100644
--- a/src/npair_half_respa_bin_newton.cpp
+++ b/src/npair_half_respa_bin_newton.cpp
@@ -62,22 +62,19 @@ void NPairHalfRespaBinNewton::build(NeighList *list)
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  NeighList *listinner = list->listinner;
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
-  MyPage *ipage_inner = listinner->ipage;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
+  MyPage *ipage_inner = list->ipage_inner;
 
-  NeighList *listmiddle;
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   MyPage *ipage_middle;
   int respamiddle = list->respamiddle;
   if (respamiddle) {
-    listmiddle = list->listmiddle;
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
-    ipage_middle = listmiddle->ipage;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
+    ipage_middle = list->ipage_middle;
   }
 
   int inum = 0;
@@ -231,6 +228,6 @@ void NPairHalfRespaBinNewton::build(NeighList *list)
   }
 
   list->inum = inum;
-  listinner->inum = inum;
-  if (respamiddle) listmiddle->inum = inum;
+  list->inum_inner = inum;
+  if (respamiddle) list->inum_middle = inum;
 }
diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp
index 4ec6685e1d..add1cf6e5c 100644
--- a/src/npair_half_respa_bin_newton_tri.cpp
+++ b/src/npair_half_respa_bin_newton_tri.cpp
@@ -63,22 +63,19 @@ void NPairHalfRespaBinNewtonTri::build(NeighList *list)
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  NeighList *listinner = list->listinner;
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
-  MyPage *ipage_inner = listinner->ipage;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
+  MyPage *ipage_inner = list->ipage_inner;
 
-  NeighList *listmiddle;
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   MyPage *ipage_middle;
   int respamiddle = list->respamiddle;
   if (respamiddle) {
-    listmiddle = list->listmiddle;
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
-    ipage_middle = listmiddle->ipage;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
+    ipage_middle = list->ipage_middle;
   }
 
   int inum = 0;
@@ -193,6 +190,6 @@ void NPairHalfRespaBinNewtonTri::build(NeighList *list)
   }
 
   list->inum = inum;
-  listinner->inum = inum;
-  if (respamiddle) listmiddle->inum = inum;
+  list->inum_inner = inum;
+  if (respamiddle) list->inum_middle = inum;
 }
diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp
index 1bb2034384..c0e932f0ae 100644
--- a/src/npair_half_respa_nsq_newtoff.cpp
+++ b/src/npair_half_respa_nsq_newtoff.cpp
@@ -67,22 +67,19 @@ void NPairHalfRespaNsqNewtoff::build(NeighList *list)
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  NeighList *listinner = list->listinner;
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
-  MyPage *ipage_inner = listinner->ipage;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
+  MyPage *ipage_inner = list->ipage_inner;
 
-  NeighList *listmiddle;
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   MyPage *ipage_middle;
   int respamiddle = list->respamiddle;
   if (respamiddle) {
-    listmiddle = list->listmiddle;
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
-    ipage_middle = listmiddle->ipage;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
+    ipage_middle = list->ipage_middle;
   }
 
   int inum = 0;
@@ -180,6 +177,6 @@ void NPairHalfRespaNsqNewtoff::build(NeighList *list)
   }
 
   list->inum = inum;
-  listinner->inum = inum;
-  if (respamiddle) listmiddle->inum = inum;
+  list->inum_inner = inum;
+  if (respamiddle) list->inum_middle = inum;
 }
diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp
index 9aacc702cc..f7d161896d 100644
--- a/src/npair_half_respa_nsq_newton.cpp
+++ b/src/npair_half_respa_nsq_newton.cpp
@@ -69,22 +69,19 @@ void NPairHalfRespaNsqNewton::build(NeighList *list)
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  NeighList *listinner = list->listinner;
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
-  MyPage *ipage_inner = listinner->ipage;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
+  MyPage *ipage_inner = list->ipage_inner;
 
-  NeighList *listmiddle;
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   MyPage *ipage_middle;
   int respamiddle = list->respamiddle;
   if (respamiddle) {
-    listmiddle = list->listmiddle;
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
-    ipage_middle = listmiddle->ipage;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
+    ipage_middle = list->ipage_middle;
   }
 
   int inum = 0;
@@ -200,6 +197,6 @@ void NPairHalfRespaNsqNewton::build(NeighList *list)
   }
 
   list->inum = inum;
-  listinner->inum = inum;
-  if (respamiddle) listmiddle->inum = inum;
+  list->inum_inner = inum;
+  if (respamiddle) list->inum_middle = inum;
 }
diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp
index 571b2484ea..d575f3eb1f 100644
--- a/src/npair_half_size_bin_newtoff.cpp
+++ b/src/npair_half_size_bin_newtoff.cpp
@@ -17,9 +17,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -32,7 +29,6 @@ NPairHalfSizeBinNewtoff::NPairHalfSizeBinNewtoff(LAMMPS *lmp) : NPair(lmp) {}
 /* ----------------------------------------------------------------------
    size particles
    binned neighbor list construction with partial Newton's 3rd law
-   shear history must be accounted for when a neighbor pair is added
    each owned atom i checks own bin and surrounding bins in non-Newton stencil
    pair stored once if i,j are both owned and i < j
    pair stored by me if j is ghost (also stored by proc owning j)
@@ -40,66 +36,33 @@ NPairHalfSizeBinNewtoff::NPairHalfSizeBinNewtoff(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairHalfSizeBinNewtoff::build(NeighList *list)
 {
-  int i,j,k,m,n,nn,ibin,dnum,dnumbytes;
+  int i,j,k,n,ibin;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
   int nlocal = atom->nlocal;
   if (includegroup) nlocal = atom->nfirst;
 
+  int history = list->history;
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
+  int mask_history = 3 << SBBITS;
 
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   for (i = 0; i < nlocal; i++) {
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -116,38 +79,19 @@ void NPairHalfSizeBinNewtoff::build(NeighList *list)
       for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
         if (j <= i) continue;
         if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;
-
+        
         delx = xtmp - x[j][0];
         dely = ytmp - x[j][1];
         delz = ztmp - x[j][2];
         rsq = delx*delx + dely*dely + delz*delz;
         radsum = radi + radius[j];
         cutsq = (radsum+skin) * (radsum+skin);
-
+        
         if (rsq <= cutsq) {
-          neighptr[n] = j;
-
-          if (fix_history) {
-            if (rsq < radsum*radsum) {
-              for (m = 0; m < npartner[i]; m++)
-                if (partner[i][m] == tag[j]) break;
-              if (m < npartner[i]) {
-                touchptr[n] = 1;
-                memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-                nn += dnum;
-              } else {
-                touchptr[n] = 0;
-                memcpy(&shearptr[nn],zeroes,dnumbytes);
-                nn += dnum;
-              }
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          }
-
-          n++;
+          if (history && rsq < radsum*radsum)
+            neighptr[n++] = j ^ mask_history;
+          else
+            neighptr[n++] = j;
         }
       }
     }
@@ -158,13 +102,6 @@ void NPairHalfSizeBinNewtoff::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp
index 4f4ecccb16..da29cb2029 100644
--- a/src/npair_half_size_bin_newton.cpp
+++ b/src/npair_half_size_bin_newton.cpp
@@ -17,9 +17,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -32,73 +29,39 @@ NPairHalfSizeBinNewton::NPairHalfSizeBinNewton(LAMMPS *lmp) : NPair(lmp) {}
 /* ----------------------------------------------------------------------
    size particles
    binned neighbor list construction with full Newton's 3rd law
-   shear history must be accounted for when a neighbor pair is added
    each owned atom i checks its own bin and other bins in Newton stencil
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
 void NPairHalfSizeBinNewton::build(NeighList *list)
 {
-  int i,j,k,m,n,nn,ibin,dnum,dnumbytes;
+  int i,j,k,n,ibin;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
   int nlocal = atom->nlocal;
   if (includegroup) nlocal = atom->nfirst;
 
+  int history = list->history;
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
+  int mask_history = 3 << SBBITS;
 
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   for (i = 0; i < nlocal; i++) {
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -128,29 +91,10 @@ void NPairHalfSizeBinNewton::build(NeighList *list)
       cutsq = (radsum+skin) * (radsum+skin);
 
       if (rsq <= cutsq) {
-        neighptr[n] = j;
-
-        if (fix_history) {
-          if (rsq < radsum*radsum) {
-            for (m = 0; m < npartner[i]; m++)
-              if (partner[i][m] == tag[j]) break;
-            if (m < npartner[i]) {
-              touchptr[n] = 1;
-              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-              nn += dnum;
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          } else {
-            touchptr[n] = 0;
-            memcpy(&shearptr[nn],zeroes,dnumbytes);
-            nn += dnum;
-          }
-        }
-
-        n++;
+        if (history && rsq < radsum*radsum) 
+          neighptr[n++] = j ^ mask_history;
+        else 
+          neighptr[n++] = j;
       }
     }
 
@@ -169,29 +113,10 @@ void NPairHalfSizeBinNewton::build(NeighList *list)
         cutsq = (radsum+skin) * (radsum+skin);
 
         if (rsq <= cutsq) {
-          neighptr[n] = j;
-
-          if (fix_history) {
-            if (rsq < radsum*radsum) {
-              for (m = 0; m < npartner[i]; m++)
-                if (partner[i][m] == tag[j]) break;
-              if (m < npartner[i]) {
-                touchptr[n] = 1;
-                memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-                nn += dnum;
-              } else {
-                touchptr[n] = 0;
-                memcpy(&shearptr[nn],zeroes,dnumbytes);
-                nn += dnum;
-              }
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          }
-
-          n++;
+          if (history && rsq < radsum*radsum) 
+            neighptr[n++] = j ^ mask_history;
+          else
+            neighptr[n++] = j;
         }
       }
     }
@@ -202,13 +127,6 @@ void NPairHalfSizeBinNewton::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp
index 559eb09a7a..044847ba8c 100644
--- a/src/npair_half_size_bin_newton_tri.cpp
+++ b/src/npair_half_size_bin_newton_tri.cpp
@@ -17,9 +17,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -33,73 +30,39 @@ NPairHalfSizeBinNewtonTri::NPairHalfSizeBinNewtonTri(LAMMPS *lmp) :
 /* ----------------------------------------------------------------------
    size particles
    binned neighbor list construction with Newton's 3rd law for triclinic
-   shear history must be accounted for when a neighbor pair is added
    each owned atom i checks its own bin and other bins in triclinic stencil
    every pair stored exactly once by some processor
 ------------------------------------------------------------------------- */
 
 void NPairHalfSizeBinNewtonTri::build(NeighList *list)
 {
-  int i,j,k,m,n,nn,ibin,dnum,dnumbytes;
+  int i,j,k,n,ibin;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
   int nlocal = atom->nlocal;
   if (includegroup) nlocal = atom->nfirst;
 
+  int history = list->history;
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
+  int mask_history = 3 << SBBITS;
 
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   for (i = 0; i < nlocal; i++) {
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -134,29 +97,10 @@ void NPairHalfSizeBinNewtonTri::build(NeighList *list)
         cutsq = (radsum+skin) * (radsum+skin);
 
         if (rsq <= cutsq) {
-          neighptr[n++] = j;
-
-          if (fix_history) {
-            if (rsq < radsum*radsum) {
-              for (m = 0; m < npartner[i]; m++)
-                if (partner[i][m] == tag[j]) break;
-              if (m < npartner[i]) {
-                touchptr[n] = 1;
-                memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-                nn += dnum;
-              } else {
-                touchptr[n] = 0;
-                memcpy(&shearptr[nn],zeroes,dnumbytes);
-                nn += dnum;
-              }
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          }
-
-          n++;
+          if (history && rsq < radsum*radsum)
+            neighptr[n++] = j ^ mask_history;
+          else
+            neighptr[n++] = j;
         }
       }
     }
@@ -167,13 +111,6 @@ void NPairHalfSizeBinNewtonTri::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp
index 56630a9dc8..50a32c87ba 100644
--- a/src/npair_half_size_nsq_newtoff.cpp
+++ b/src/npair_half_size_nsq_newtoff.cpp
@@ -18,9 +18,6 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "group.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -33,31 +30,19 @@ NPairHalfSizeNsqNewtoff::NPairHalfSizeNsqNewtoff(LAMMPS *lmp) : NPair(lmp) {}
 /* ----------------------------------------------------------------------
    size particles
    N^2 / 2 search for neighbor pairs with partial Newton's 3rd law
-   shear history must be accounted for when a neighbor pair is added
    pair added to list if atoms i and j are both owned and i < j
    pair added if j is ghost (also stored by proc owning j)
 ------------------------------------------------------------------------- */
 
 void NPairHalfSizeNsqNewtoff::build(NeighList *list)
 {
-  int i,j,m,n,nn,bitmask,dnum,dnumbytes;
+  int i,j,n,bitmask;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int *mask = atom->mask;
   tagint *molecule = atom->molecule;
@@ -68,42 +53,20 @@ void NPairHalfSizeNsqNewtoff::build(NeighList *list)
     bitmask = group->bitmask[includegroup];
   }
 
+  int history = list->history;
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nall;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
+  int mask_history = 3 << SBBITS;
 
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   for (i = 0; i < nlocal; i++) {
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -124,29 +87,10 @@ void NPairHalfSizeNsqNewtoff::build(NeighList *list)
       cutsq = (radsum+skin) * (radsum+skin);
 
       if (rsq <= cutsq) {
-        neighptr[n] = j;
-
-        if (fix_history) {
-          if (rsq < radsum*radsum) {
-            for (m = 0; m < npartner[i]; m++)
-              if (partner[i][m] == tag[j]) break;
-            if (m < npartner[i]) {
-              touchptr[n] = 1;
-              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-              nn += dnum;
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          } else {
-            touchptr[n] = 0;
-            memcpy(&shearptr[nn],zeroes,dnumbytes);
-            nn += dnum;
-          }
-        }
-
-        n++;
+        if (history && rsq < radsum*radsum)
+          neighptr[n++] = j ^ mask_history;
+        else
+          neighptr[n++] = j;
       }
     }
 
@@ -156,13 +100,6 @@ void NPairHalfSizeNsqNewtoff::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp
index 177685b9fc..343172fb98 100644
--- a/src/npair_half_size_nsq_newton.cpp
+++ b/src/npair_half_size_nsq_newton.cpp
@@ -18,9 +18,6 @@
 #include "atom.h"
 #include "atom_vec.h"
 #include "group.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -33,7 +30,6 @@ NPairHalfSizeNsqNewton::NPairHalfSizeNsqNewton(LAMMPS *lmp) : NPair(lmp) {}
 /* ----------------------------------------------------------------------
    size particles
    N^2 / 2 search for neighbor pairs with full Newton's 3rd law
-   shear history must be accounted for when a neighbor pair is added
    pair added to list if atoms i and j are both owned and i < j
    if j is ghost only me or other proc adds pair
    decision based on itag,jtag tests
@@ -41,20 +37,10 @@ NPairHalfSizeNsqNewton::NPairHalfSizeNsqNewton(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairHalfSizeNsqNewton::build(NeighList *list)
 {
-  int i,j,m,n,nn,itag,jtag,bitmask,dnum,dnumbytes;
+  int i,j,n,itag,jtag,bitmask;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
-  int *neighptr,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
+  int *neighptr;
 
   double **x = atom->x;
   double *radius = atom->radius;
@@ -69,42 +55,20 @@ void NPairHalfSizeNsqNewton::build(NeighList *list)
     bitmask = group->bitmask[includegroup];
   }
 
+  int history = list->history;
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   MyPage *ipage = list->ipage;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nall;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
+  int mask_history = 3 << SBBITS;
 
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   for (i = 0; i < nlocal; i++) {
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     itag = tag[i];
     xtmp = x[i][0];
@@ -142,29 +106,10 @@ void NPairHalfSizeNsqNewton::build(NeighList *list)
       cutsq = (radsum+skin) * (radsum+skin);
 
       if (rsq <= cutsq) {
-        neighptr[n] = j;
-
-        if (fix_history) {
-          if (rsq < radsum*radsum) {
-            for (m = 0; m < npartner[i]; m++)
-              if (partner[i][m] == tag[j]) break;
-            if (m < npartner[i]) {
-              touchptr[n] = 1;
-              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-              nn += dnum;
-            } else {
-              touchptr[n] = 0;
-              memcpy(&shearptr[nn],zeroes,dnumbytes);
-              nn += dnum;
-            }
-          } else {
-            touchptr[n] = 0;
-            memcpy(&shearptr[nn],zeroes,dnumbytes);
-            nn += dnum;
-          }
-        }
-
-        n++;
+        if (history && rsq < radsum*radsum)
+          neighptr[n++] = j ^ mask_history;
+        else
+          neighptr[n++] = j;
       }
     }
 
@@ -174,13 +119,6 @@ void NPairHalfSizeNsqNewton::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp
index bd7cc4dd59..84816f07b2 100644
--- a/src/npair_halffull_newtoff.cpp
+++ b/src/npair_halffull_newtoff.cpp
@@ -32,6 +32,8 @@ NPairHalffullNewtoff::NPairHalffullNewtoff(LAMMPS *lmp) : NPair(lmp) {}
    pair stored once if i,j are both owned and i < j
    pair stored by me if j is ghost (also stored by proc owning j)
    works if full list is a skip list
+   works for owned (non-ghost) list, also for ghost list
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
 ------------------------------------------------------------------------- */
 
 void NPairHalffullNewtoff::build(NeighList *list)
@@ -48,6 +50,7 @@ void NPairHalffullNewtoff::build(NeighList *list)
   int *numneigh_full = list->listfull->numneigh;
   int **firstneigh_full = list->listfull->firstneigh;
   int inum_full = list->listfull->inum;
+  if (list->ghost) inum_full += list->listfull->gnum;
 
   int inum = 0;
   ipage->reset();
@@ -79,4 +82,5 @@ void NPairHalffullNewtoff::build(NeighList *list)
   }
 
   list->inum = inum;
+  if (list->ghost) list->gnum = list->listfull->gnum;
 }
diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h
index 24d439a331..c4f7d00a01 100644
--- a/src/npair_halffull_newtoff.h
+++ b/src/npair_halffull_newtoff.h
@@ -23,6 +23,16 @@ NPairStyle(halffull/newtoff/skip,
            NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
            NP_ORTHO | NP_TRI | NP_SKIP)
 
+NPairStyle(halffull/newtoff/ghost,
+           NPairHalffullNewtoff,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_GHOST)
+
+NPairStyle(halffull/newtoff/skip/ghost,
+           NPairHalffullNewtoff,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST)
+
 #else
 
 #ifndef LMP_NPAIR_HALFFULL_NEWTOFF_H
diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp
index 31420b32d1..1d4eda5354 100644
--- a/src/npair_skip_respa.cpp
+++ b/src/npair_skip_respa.cpp
@@ -53,28 +53,24 @@ void NPairSkipRespa::build(NeighList *list)
   int *iskip = list->iskip;
   int **ijskip = list->ijskip;
 
-  NeighList *listinner = list->listinner;
-  int *ilist_inner = listinner->ilist;
-  int *numneigh_inner = listinner->numneigh;
-  int **firstneigh_inner = listinner->firstneigh;
-  MyPage *ipage_inner = listinner->ipage;
+  int *ilist_inner = list->ilist_inner;
+  int *numneigh_inner = list->numneigh_inner;
+  int **firstneigh_inner = list->firstneigh_inner;
+  MyPage *ipage_inner = list->ipage_inner;
+  int *numneigh_inner_skip = list->listskip->numneigh_inner;
+  int **firstneigh_inner_skip = list->listskip->firstneigh_inner;
 
-  int *numneigh_inner_skip = list->listskip->listinner->numneigh;
-  int **firstneigh_inner_skip = list->listskip->listinner->firstneigh;
-
-  NeighList *listmiddle;
   int *ilist_middle,*numneigh_middle,**firstneigh_middle;
   MyPage *ipage_middle;
   int *numneigh_middle_skip,**firstneigh_middle_skip;
   int respamiddle = list->respamiddle;
   if (respamiddle) {
-    listmiddle = list->listmiddle;
-    ilist_middle = listmiddle->ilist;
-    numneigh_middle = listmiddle->numneigh;
-    firstneigh_middle = listmiddle->firstneigh;
-    ipage_middle = listmiddle->ipage;
-    numneigh_middle_skip = list->listskip->listmiddle->numneigh;
-    firstneigh_middle_skip = list->listskip->listmiddle->firstneigh;
+    ilist_middle = list->ilist_middle;
+    numneigh_middle = list->numneigh_middle;
+    firstneigh_middle = list->firstneigh_middle;
+    ipage_middle = list->ipage_middle;
+    numneigh_middle_skip = list->listskip->numneigh_middle;
+    firstneigh_middle_skip = list->listskip->firstneigh_middle;
   }
 
   int inum = 0;
@@ -164,6 +160,6 @@ void NPairSkipRespa::build(NeighList *list)
   }
 
   list->inum = inum;
-  listinner->inum = inum;
-  if (respamiddle) listmiddle->inum = inum;
+  list->inum_inner = inum;
+  if (respamiddle) list->inum_middle = inum;
 }
diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp
index e8d19dedca..b75856dde4 100644
--- a/src/npair_skip_size.cpp
+++ b/src/npair_skip_size.cpp
@@ -17,9 +17,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -32,29 +29,14 @@ NPairSkipSize::NPairSkipSize(LAMMPS *lmp) : NPair(lmp) {}
 /* ----------------------------------------------------------------------
    build skip list for subset of types from parent list
    iskip and ijskip flag which atom types and type pairs to skip
-   if list requests it, preserve shear history via fix shear/history
 ------------------------------------------------------------------------- */
 
 void NPairSkipSize::build(NeighList *list)
 {
-  int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,dnum,dnumbytes;
-  tagint jtag;
-  int *neighptr,*jlist,*touchptr;
-  double *shearptr;
+  int i,j,ii,jj,n,itype,jnum,joriginal;
+  int *neighptr,*jlist;
 
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
-
-  tagint *tag = atom->tag;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
-
   int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
@@ -68,28 +50,8 @@ void NPairSkipSize::build(NeighList *list)
   int *iskip = list->iskip;
   int **ijskip = list->ijskip;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
-
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   // loop over atoms in other list
   // skip I atom entirely if iskip is set for type[I]
@@ -102,13 +64,8 @@ void NPairSkipSize::build(NeighList *list)
 
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
-    // loop over parent non-skip size list and optionally its history info
+    // loop over parent non-skip size list
 
     jlist = firstneigh_skip[i];
     jnum = numneigh_skip[i];
@@ -117,29 +74,7 @@ void NPairSkipSize::build(NeighList *list)
       joriginal = jlist[jj];
       j = joriginal & NEIGHMASK;
       if (ijskip[itype][type[j]]) continue;
-      neighptr[n] = joriginal;
-
-      // no numeric test for current touch
-      // just use FSH partner list to infer it
-      // would require distance calculation for spheres
-      // more complex calculation for surfs
-
-      if (fix_history) {
-        jtag = tag[j];
-        for (m = 0; m < npartner[i]; m++)
-          if (partner[i][m] == jtag) break;
-        if (m < npartner[i]) {
-          touchptr[n] = 1;
-          memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-          nn += dnum;
-        } else {
-          touchptr[n] = 0;
-          memcpy(&shearptr[nn],zeroes,dnumbytes);
-          nn += dnum;
-        }
-      }
-
-      n++;
+      neighptr[n++] = joriginal;
     }
 
     ilist[inum++] = i;
@@ -148,13 +83,6 @@ void NPairSkipSize::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp
index da9dd57047..8d728a3c0a 100644
--- a/src/npair_skip_size_off2on.cpp
+++ b/src/npair_skip_size_off2on.cpp
@@ -17,9 +17,6 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -33,24 +30,13 @@ NPairSkipSizeOff2on::NPairSkipSizeOff2on(LAMMPS *lmp) : NPair(lmp) {}
    build skip list for subset of types from parent list
    iskip and ijskip flag which atom types and type pairs to skip
    parent non-skip list used newton off, this skip list is newton on
-   if list requests it, preserve shear history via fix shear/history
 ------------------------------------------------------------------------- */
 
 void NPairSkipSizeOff2on::build(NeighList *list)
 {
-  int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,dnum,dnumbytes;
+  int i,j,ii,jj,n,itype,jnum,joriginal;
   tagint itag,jtag;
-  int *neighptr,*jlist,*touchptr;
-  double *shearptr;
-
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
+  int *neighptr,*jlist;
 
   tagint *tag = atom->tag;
   int *type = atom->type;
@@ -69,28 +55,8 @@ void NPairSkipSizeOff2on::build(NeighList *list)
   int *iskip = list->iskip;
   int **ijskip = list->ijskip;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
-
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   // loop over atoms in other list
   // skip I atom entirely if iskip is set for type[I]
@@ -104,11 +70,6 @@ void NPairSkipSizeOff2on::build(NeighList *list)
 
     n = 0;
     neighptr = ipage->vget();
-    if (fix_history) {
-      nn = 0;
-      touchptr = ipage_touch->vget();
-      shearptr = dpage_shear->vget();
-    }
 
     // loop over parent non-skip size list and optionally its history info
 
@@ -125,28 +86,7 @@ void NPairSkipSizeOff2on::build(NeighList *list)
       jtag = tag[j];
       if (j >= nlocal && jtag < itag) continue;
 
-      neighptr[n] = joriginal;
-
-      // no numeric test for current touch
-      // just use FSH partner list to infer it
-      // would require distance calculation for spheres
-      // more complex calculation for surfs
-
-      if (fix_history) {
-        for (m = 0; m < npartner[i]; m++)
-          if (partner[i][m] == jtag) break;
-        if (m < npartner[i]) {
-          touchptr[n] = 1;
-          memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
-          nn += dnum;
-        } else {
-          touchptr[n] = 0;
-          memcpy(&shearptr[nn],zeroes,dnumbytes);
-          nn += dnum;
-        }
-      }
-
-      n++;
+      neighptr[n++] = joriginal;
     }
 
     ilist[inum++] = i;
@@ -155,13 +95,6 @@ void NPairSkipSizeOff2on::build(NeighList *list)
     ipage->vgot(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-
-    if (fix_history) {
-      firsttouch[i] = touchptr;
-      firstshear[i] = shearptr;
-      ipage_touch->vgot(n);
-      dpage_shear->vgot(nn);
-    }
   }
 
   list->inum = inum;
diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp
index 7377feec5b..a04fc7782c 100644
--- a/src/npair_skip_size_off2on_oneside.cpp
+++ b/src/npair_skip_size_off2on_oneside.cpp
@@ -17,9 +17,7 @@
 #include "neigh_list.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
 #include "domain.h"
-#include "fix_shear_history.h"
 #include "my_page.h"
 #include "error.h"
 
@@ -35,25 +33,13 @@ NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) :
    iskip and ijskip flag which atom types and type pairs to skip
    parent non-skip list used newton off and was not onesided,
      this skip list is newton on and onesided
-   if list requests it, preserve shear history via fix shear/history
 ------------------------------------------------------------------------- */
 
 void NPairSkipSizeOff2onOneside::build(NeighList *list)
 {
-  int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,flip,dnum,dnumbytes,tmp;
-  tagint jtag;
+  int i,j,ii,jj,n,itype,jnum,joriginal,flip,tmp;
   int *surf,*jlist;
 
-  int *npartner;
-  tagint **partner;
-  double **shearpartner;
-  int **firsttouch;
-  double **firstshear;
-  MyPage *ipage_touch;
-  MyPage *dpage_shear;
-  NeighList *listhistory;
-
-  tagint *tag = atom->tag;
   int *type = atom->type;
   int nlocal = atom->nlocal;
 
@@ -73,28 +59,8 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
   if (domain->dimension == 2) surf = atom->line;
   else surf = atom->tri;
 
-  FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
-  if (fix_history) {
-    fix_history->nlocal_neigh = nlocal;
-    fix_history->nall_neigh = nlocal + atom->nghost;
-    npartner = fix_history->npartner;
-    partner = fix_history->partner;
-    shearpartner = fix_history->shearpartner;
-    listhistory = list->listhistory;
-    firsttouch = listhistory->firstneigh;
-    firstshear = listhistory->firstdouble;
-    ipage_touch = listhistory->ipage;
-    dpage_shear = listhistory->dpage;
-    dnum = listhistory->dnum;
-    dnumbytes = dnum * sizeof(double);
-  }
-
   int inum = 0;
   ipage->reset();
-  if (fix_history) {
-    ipage_touch->reset();
-    dpage_shear->reset();
-  }
 
   // two loops over parent list required, one to count, one to store
   // because onesided constraint means pair I,J may be stored with I or J
@@ -139,7 +105,7 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
     }
   }
 
-  // allocate all per-atom neigh list chunks, including history
+  // allocate all per-atom neigh list chunks
 
   for (i = 0; i < nlocal; i++) {
     if (numneigh[i] == 0) continue;
@@ -147,10 +113,6 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
     firstneigh[i] = ipage->get(n);
     if (ipage->status())
       error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-    if (fix_history) {
-      firsttouch[i] = ipage_touch->get(n);
-      firstshear[i] = dpage_shear->get(dnum*n);
-    }
   }
 
   // second loop over atoms in other list to store neighbors
@@ -189,32 +151,11 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list)
       // OK, b/c there is no special list flagging for surfs
 
       firstneigh[i][numneigh[i]] = j;
-
-      // no numeric test for current touch
-      // just use FSH partner list to infer it
-      // would require complex calculation for surfs
-
-      if (fix_history) {
-        jtag = tag[j];
-        n = numneigh[i];
-        nn = dnum*n;
-        for (m = 0; m < npartner[i]; m++)
-          if (partner[i][m] == jtag) break;
-        if (m < npartner[i]) {
-          firsttouch[i][n] = 1;
-          memcpy(&firstshear[i][nn],&shearpartner[i][dnum*m],dnumbytes);
-        } else {
-          firsttouch[i][n] = 0;
-          memcpy(&firstshear[i][nn],zeroes,dnumbytes);
-        }
-      }
-
       numneigh[i]++;
       if (flip) i = j;
     }
 
     // only add atom I to ilist if it has neighbors
-    // fix shear/history allows for this in pre_exchange_onesided()
 
     if (numneigh[i]) ilist[inum++] = i;
   }
diff --git a/src/nstencil.h b/src/nstencil.h
index 7985d23202..a4c6a4af66 100644
--- a/src/nstencil.h
+++ b/src/nstencil.h
@@ -30,6 +30,7 @@ class NStencil : protected Pointers {
   int *nstencil_multi;             // # bins in each type-based multi stencil
   int **stencil_multi;             // list of bin offsets in each stencil
   double **distsq_multi;           // sq distances to bins in each stencil
+  int sx,sy,sz;                    // extent of stencil in each dim
 
   double cutoff_custom;            // cutoff set by requestor
 
@@ -64,7 +65,6 @@ class NStencil : protected Pointers {
   int xyzflag;                     // 1 if stencilxyz is allocated
   int maxstencil;                  // max size of stencil
   int maxstencil_multi;            // max sizes of stencils
-  int sx,sy,sz;                    // extent of stencil in each dim
 
   int dimension;
 
diff --git a/src/output.cpp b/src/output.cpp
index ce7fcb7cca..11c6fa073e 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -827,9 +827,9 @@ void Output::create_restart(int narg, char **arg)
    sum and print memory usage
    result is only memory on proc 0, not averaged across procs
 ------------------------------------------------------------------------- */
+
 void Output::memory_usage()
 {
-
   bigint bytes = 0;
   bytes += atom->memory_usage();
   bytes += neighbor->memory_usage();
@@ -844,9 +844,9 @@ void Output::memory_usage()
   MPI_Reduce(&mbytes,&mbavg,1,MPI_DOUBLE,MPI_SUM,0,world);
   MPI_Reduce(&mbytes,&mbmin,1,MPI_DOUBLE,MPI_MIN,0,world);
   MPI_Reduce(&mbytes,&mbmax,1,MPI_DOUBLE,MPI_MAX,0,world);
-  mbavg /= comm->nprocs;
 
   if (comm->me == 0) {
+    mbavg /= comm->nprocs;
     if (screen)
       fprintf(screen,"Per MPI rank memory allocation (min/avg/max) = "
               "%.4g | %.4g | %.4g Mbytes\n",mbmin,mbavg,mbmax);
diff --git a/src/pair.cpp b/src/pair.cpp
index ce711c4f5d..05319e33f2 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -75,7 +75,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
   reinitflag = 1;
 
-  // pair_modify settingsx
+  // pair_modify settings
 
   compute_flag = 1;
   manybody_flag = 0;
diff --git a/src/pair.h b/src/pair.h
index b57004d965..cfb6576653 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -15,7 +15,6 @@
 #define LMP_PAIR_H
 
 #include "pointers.h"
-#include "accelerator_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -92,10 +91,6 @@ class Pair : protected Pointers {
   class NeighList *list;         // standard neighbor list used by most pairs
   class NeighList *listhalf;     // half list used by some pairs
   class NeighList *listfull;     // full list used by some pairs
-  class NeighList *listhistory;  // neighbor history list used by some pairs
-  class NeighList *listinner;    // rRESPA lists used by some pairs
-  class NeighList *listmiddle;
-  class NeighList *listouter;
 
   int allocated;                 // 0/1 = whether arrays are allocated
                                  //       public so external driver can check
@@ -169,10 +164,6 @@ class Pair : protected Pointers {
 
   virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;}
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, 
-                                       int, DAT::tdual_xfloat_1d &, 
-                                       int, int *) {return 0;};
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
   virtual int pack_reverse_comm(int, int, double *) {return 0;}
   virtual void unpack_reverse_comm(int, int *, double *) {}
   virtual double memory_usage();
@@ -211,10 +202,12 @@ class Pair : protected Pointers {
   double tabinner;                     // inner cutoff for Coulomb table
   double tabinner_disp;                 // inner cutoff for dispersion table
 
+ public:
   // custom data type for accessing Coulomb tables
 
   typedef union {int i; float f;} union_int_float_t;
 
+ protected:
   int vflag_fdotr;
   int maxeatom,maxvatom;
 
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index fa79f1cf97..751560deff 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -36,12 +36,9 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
   map(NULL), special_lj(NULL), special_coul(NULL), compute_tally(NULL)
 {
   nstyles = 0;
-  
+
   outerflag = 0;
   respaflag = 0;
-
-  if (lmp->kokkos)
-    error->all(FLERR,"Cannot yet use pair hybrid with Kokkos");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -382,6 +379,9 @@ void PairHybrid::coeff(int narg, char **arg)
   if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
+  if (lmp->kokkos)
+    error->all(FLERR,"Cannot yet use pair hybrid with Kokkos");
+
   int ilo,ihi,jlo,jhi;
   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
@@ -490,7 +490,7 @@ void PairHybrid::init_style()
         if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0))
             && (force->special_lj[i] != special_lj[istyle][i]))
           error->all(FLERR,"Pair_modify special setting for pair hybrid "
-		     "incompatible with global special_bonds setting");
+                     "incompatible with global special_bonds setting");
       }
     }
 
@@ -500,7 +500,7 @@ void PairHybrid::init_style()
              || (force->special_coul[i] == 1.0))
             && (force->special_coul[i] != special_coul[istyle][i]))
           error->all(FLERR,"Pair_modify special setting for pair hybrid "
-		     "incompatible with global special_bonds setting");
+                     "incompatible with global special_bonds setting");
       }
     }
   }
@@ -832,6 +832,12 @@ void PairHybrid::modify_params(int narg, char **arg)
     Pair::modify_params(narg,arg);
     for (int m = 0; m < nstyles; m++) styles[m]->modify_params(narg,arg);
   }
+
+  // reset global compute_flag since there may have been changes
+  // to any of the substyles
+  compute_flag = 0;
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]->compute_flag) compute_flag = 1;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index b8b9af5f40..463ae00eca 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -35,7 +35,7 @@ class PairHybrid : public Pair {
  public:
   PairHybrid(class LAMMPS *);
   virtual ~PairHybrid();
-  void compute(int, int);
+  virtual void compute(int, int);
   void settings(int, char **);
   virtual void coeff(int, char **);
   void init_style();
diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h
index 7fd0e3347f..934be05365 100644
--- a/src/pair_hybrid_overlay.h
+++ b/src/pair_hybrid_overlay.h
@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 class PairHybridOverlay : public PairHybrid {
  public:
   PairHybridOverlay(class LAMMPS *);
-  ~PairHybridOverlay() {}
+  virtual ~PairHybridOverlay() {}
   void coeff(int, char **);
 };
 
diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp
index 83fc5bcdda..842b918fe1 100644
--- a/src/pair_lj96_cut.cpp
+++ b/src/pair_lj96_cut.cpp
@@ -157,10 +157,10 @@ void PairLJ96Cut::compute_inner()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -231,10 +231,10 @@ void PairLJ96Cut::compute_middle()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -318,10 +318,10 @@ void PairLJ96Cut::compute_outer(int eflag, int vflag)
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -487,36 +487,23 @@ void PairLJ96Cut::coeff(int narg, char **arg)
 
 void PairLJ96Cut::init_style()
 {
-  // request regular or rRESPA neighbor lists
+  // request regular or rRESPA neighbor list
 
   int irequest;
+  int respa = 0;
 
   if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
 
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
+  irequest = neighbor->request(this,instance_me);
 
-  } else irequest = neighbor->request(this,instance_me);
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   // set rRESPA cutoffs
 
@@ -526,19 +513,6 @@ void PairLJ96Cut::init_style()
   else cut_respa = NULL;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJ96Cut::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h
index 6b677c6429..4d6df02127 100644
--- a/src/pair_lj96_cut.h
+++ b/src/pair_lj96_cut.h
@@ -33,7 +33,6 @@ class PairLJ96Cut : public Pair {
   void settings(int, char **);
   void coeff(int, char **);
   void init_style();
-  void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index 7f838061f1..215fabecbb 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -156,10 +156,10 @@ void PairLJCut::compute_inner()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -229,10 +229,10 @@ void PairLJCut::compute_middle()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -315,10 +315,10 @@ void PairLJCut::compute_outer(int eflag, int vflag)
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -481,36 +481,23 @@ void PairLJCut::coeff(int narg, char **arg)
 
 void PairLJCut::init_style()
 {
-  // request regular or rRESPA neighbor lists
+  // request regular or rRESPA neighbor list
 
   int irequest;
+  int respa = 0;
 
   if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
 
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
+  irequest = neighbor->request(this,instance_me);
 
-  } else irequest = neighbor->request(this,instance_me);
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   // set rRESPA cutoffs
 
@@ -520,19 +507,6 @@ void PairLJCut::init_style()
   else cut_respa = NULL;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCut::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h
index 43eeda09ca..3724685db6 100644
--- a/src/pair_lj_cut.h
+++ b/src/pair_lj_cut.h
@@ -32,7 +32,6 @@ class PairLJCut : public Pair {
   void settings(int, char **);
   void coeff(int, char **);
   void init_style();
-  void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp
new file mode 100644
index 0000000000..1527180eac
--- /dev/null
+++ b/src/pair_lj_cut_coul_wolf.cpp
@@ -0,0 +1,447 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Vishal Boddu (FAU)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_lj_cut_coul_wolf.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulWolf::~PairLJCutCoulWolf()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,r2inv,r6inv,forcelj,factor_lj,forcecoul,factor_coul;
+  double prefactor;
+  double r;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
+
+  evdwl = 0.0;
+  ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  double *special_coul = force->special_coul;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  // self and shifted Coulombic energy
+
+  e_self = v_sh = 0.0;
+  e_shift = erfc(alf*cut_coul)/cut_coul;
+  f_shift = -(e_shift+ 2.0*alf/MY_PIS
+              * exp(-alf*alf*cut_coul*cut_coul)) / cut_coul;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    qisq = qtmp*qtmp;
+    e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+    if (eflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          prefactor = qqrd2e*qtmp*q[j]/r;
+          erfcc = erfc(alf*r);
+          erfcd = exp(-alf*alf*r*r);
+          v_sh = (erfcc - e_shift*r) * prefactor;
+          dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+          forcecoul = dvdrr*rsq*prefactor;
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+        } else forcelj = 0.0;
+
+        fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
+                    offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+
+          if (rsq < cut_coulsq) {
+            ecoul = v_sh;
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cut_lj,n+1,n+1,"pair:cut");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::settings(int narg, char **arg)
+{
+  if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+  alf = force->numeric(FLERR,arg[0]);
+  cut_lj_global = force->numeric(FLERR,arg[1]);
+  if (narg == 2) cut_coul = cut_lj_global;
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 5) cut_lj_one = force->numeric(FLERR,arg[4]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/wolf requires atom attribute q");
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // request regular or rRESPA neighbor list
+
+  int irequest;
+  irequest = neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulWolf::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+  lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+  if (offset_flag && (cut_lj[i][j] > 0.0)) {
+    double ratio = sigma[i][j] / cut_lj[i][j];
+    offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
+  } else offset[i][j] = 0.0;
+
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_restart_settings(FILE *fp)
+{
+  fwrite(&alf,sizeof(double),1,fp);
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&alf,sizeof(double),1,fp);
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&alf,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulWolf::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut_lj[i][j]);
+}
diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h
new file mode 100644
index 0000000000..aa4e08f9b7
--- /dev/null
+++ b/src/pair_lj_cut_coul_wolf.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/wolf,PairLJCutCoulWolf)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_H
+#define LMP_PAIR_LJ_CUT_COUL_WOLF_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCutCoulWolf : public Pair {
+ public:
+  PairLJCutCoulWolf(class LAMMPS *);
+  virtual ~PairLJCutCoulWolf();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+
+ protected:
+  double cut_lj_global;
+  double **cut_lj,**cut_ljsq;
+  double **epsilon,**sigma;
+  double **lj1,**lj2,**lj3,**lj4,**offset;
+  double cut_coul,cut_coulsq,alf;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp
index 320f21248d..04f8de8d7d 100644
--- a/src/pair_mie_cut.cpp
+++ b/src/pair_mie_cut.cpp
@@ -159,10 +159,10 @@ void PairMIECut::compute_inner()
   double *special_mie = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
+  inum = list->inum_inner;
+  ilist = list->ilist_inner;
+  numneigh = list->numneigh_inner;
+  firstneigh = list->firstneigh_inner;
 
   double cut_out_on = cut_respa[0];
   double cut_out_off = cut_respa[1];
@@ -233,10 +233,10 @@ void PairMIECut::compute_middle()
   double *special_mie = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
+  inum = list->inum_middle;
+  ilist = list->ilist_middle;
+  numneigh = list->numneigh_middle;
+  firstneigh = list->firstneigh_middle;
 
   double cut_in_off = cut_respa[0];
   double cut_in_on = cut_respa[1];
@@ -320,10 +320,10 @@ void PairMIECut::compute_outer(int eflag, int vflag)
   double *special_mie = force->special_lj;
   int newton_pair = force->newton_pair;
 
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   double cut_in_off = cut_respa[2];
   double cut_in_on = cut_respa[3];
@@ -496,36 +496,23 @@ void PairMIECut::coeff(int narg, char **arg)
 
 void PairMIECut::init_style()
 {
-  // request regular or rRESPA neighbor lists
+  // request regular or rRESPA neighbor list
 
   int irequest;
+  int respa = 0;
 
   if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+  }
 
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
+  irequest = neighbor->request(this,instance_me);
 
-  } else irequest = neighbor->request(this,instance_me);
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   // set rRESPA cutoffs
 
@@ -535,19 +522,6 @@ void PairMIECut::init_style()
   else cut_respa = NULL;
 }
 
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairMIECut::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h
index 2a0a29843e..9e12438d14 100644
--- a/src/pair_mie_cut.h
+++ b/src/pair_mie_cut.h
@@ -32,7 +32,6 @@ class PairMIECut : public Pair {
   void settings(int, char **);
   void coeff(int, char **);
   void init_style();
-  void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
diff --git a/src/pair_table.h b/src/pair_table.h
index 2de4b6ea99..b723fd2d98 100644
--- a/src/pair_table.h
+++ b/src/pair_table.h
@@ -30,19 +30,19 @@ class PairTable : public Pair {
   virtual ~PairTable();
 
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
+  virtual double single(int, int, int, int, double, double, double, double &);
   void *extract(const char *, int &);
 
- protected:
   enum{LOOKUP,LINEAR,SPLINE,BITMAP};
 
+ protected:
   int tabstyle,tablength;
   struct Table {
     int ninput,rflag,fpflag,match,ntablebits;
@@ -66,8 +66,8 @@ class PairTable : public Pair {
   virtual void compute_table(Table *);
   void null_table(Table *);
   void free_table(Table *);
-  void spline(double *, double *, int, double, double, double *);
-  double splint(double *, double *, double *, int, double);
+  static void spline(double *, double *, int, double, double, double *);
+  static double splint(double *, double *, double *, int, double);
 };
 
 }
diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
new file mode 100644
index 0000000000..6462c0e797
--- /dev/null
+++ b/src/pair_ufm.cpp
@@ -0,0 +1,376 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+ 
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+ 
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/* -----------------------------------------------------------------------
+ Contributing author:   
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include 
+#include "pair_ufm.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairUFM::PairUFM(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairUFM::~PairUFM()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(scale);
+    memory->destroy(uf1);
+    memory->destroy(uf2);
+    memory->destroy(uf3);
+    memory->destroy(uf4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairUFM::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq, expuf, factor;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        expuf = exp(- rsq * uf2[itype][jtype]);
+        fpair = factor * scale[itype][jtype] * uf1[itype][jtype] * expuf /(1.0 - expuf);
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = -uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype];
+            evdwl *= factor;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairUFM::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(scale,n+1,n+1,"pair:scale");
+  memory->create(uf1,n+1,n+1,"pair:uf1");
+  memory->create(uf2,n+1,n+1,"pair:uf2");
+  memory->create(uf3,n+1,n+1,"pair:uf3");
+  memory->create(uf4,n+1,n+1,"pair:uf4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairUFM::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairUFM::coeff(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+
+  double cut_one = cut_global;
+
+  if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      scale[i][j] = 1.0;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairUFM::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+ 
+  uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0);
+  uf2[i][j] = 1.0 / pow(sigma[i][j],2.0);
+  uf3[i][j] = epsilon[i][j];
+  uf4[i][j] = sigma[i][j];
+
+  if (offset_flag) {
+    double ratio = pow(cut[i][j] / sigma[i][j],2.0);
+    offset[i][j] = - epsilon[i][j] * log ( 1.0 - exp( -ratio )) ;
+  } else offset[i][j] = 0.0;
+
+  uf1[j][i] = uf1[i][j];
+  uf2[j][i] = uf2[i][j];
+  uf3[j][i] = uf3[i][j];
+  uf4[j][i] = uf4[i][j];
+  scale[j][i] = scale[i][j];
+  offset[j][i] = offset[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairUFM::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+         }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairUFM::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairUFM::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairUFM::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairUFM::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairUFM::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairUFM::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+  double expuf,phiuf;
+  expuf = exp(- rsq * uf2[itype][jtype]);
+  fforce = factor_lj * uf1[itype][jtype] * expuf /(1.0 - expuf);
+  phiuf = - uf3[itype][jtype] * log(1.0 - expuf) - offset[itype][jtype];
+  return factor_lj * phiuf;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairUFM::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"scale") == 0) return (void *) scale;
+  return NULL;
+}
diff --git a/src/pair_ufm.h b/src/pair_ufm.h
new file mode 100644
index 0000000000..2161c2acaf
--- /dev/null
+++ b/src/pair_ufm.h
@@ -0,0 +1,76 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+ 
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+ 
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author:
+            Rodolfo Paula Leite (Unicamp/Brazil) - pl.rodolfo@gmail.com
+            Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
+ ------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(ufm,PairUFM)
+
+#else
+
+#ifndef LMP_PAIR_UFM_H
+#define LMP_PAIR_UFM_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairUFM : public Pair {
+ public:
+  PairUFM(class LAMMPS *);
+  virtual ~PairUFM();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_global;
+  double **cut,**scale;
+  double **epsilon,**sigma;
+  double **uf1,**uf2,**uf3,**uf4,**offset;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp
index 2ba6633d9e..9be9237734 100644
--- a/src/pair_yukawa.cpp
+++ b/src/pair_yukawa.cpp
@@ -139,7 +139,6 @@ void PairYukawa::allocate()
       setflag[i][j] = 0;
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
   memory->create(rad,n+1,"pair:rad");
   memory->create(cut,n+1,n+1,"pair:cut");
   memory->create(a,n+1,n+1,"pair:a");
diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h
index 3859d163af..3222019a0a 100644
--- a/src/pair_yukawa.h
+++ b/src/pair_yukawa.h
@@ -46,7 +46,7 @@ class PairYukawa : public Pair {
   double *rad;
   double **cut,**a,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp
index 86c6c64d77..ce6c581ced 100644
--- a/src/pair_zbl.cpp
+++ b/src/pair_zbl.cpp
@@ -48,6 +48,8 @@ PairZBL::PairZBL(LAMMPS *lmp) : Pair(lmp) {}
 
 PairZBL::~PairZBL()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/pair_zbl.h b/src/pair_zbl.h
index 0dc01731d3..b89dd680b2 100644
--- a/src/pair_zbl.h
+++ b/src/pair_zbl.h
@@ -31,8 +31,8 @@ class PairZBL : public Pair {
   virtual void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   double single(int, int, int, int, double, double, double, double &);
 
  protected:
@@ -42,7 +42,7 @@ class PairZBL : public Pair {
   double **d1a,**d2a,**d3a,**d4a,**zze;
   double **sw1,**sw2,**sw3,**sw4,**sw5;
 
-  void allocate();
+  virtual void allocate();
   double e_zbl(double, int, int);
   double dzbldr(double, int, int);
   double d2zbldr2(double, int, int);
diff --git a/src/pointers.h b/src/pointers.h
index 82b49c1dad..44967f5135 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -57,6 +57,7 @@ class Pointers {
     screen(ptr->screen),
     logfile(ptr->logfile),
     atomKK(ptr->atomKK),
+    memoryKK(ptr->memoryKK),
     python(ptr->python) {}
   virtual ~Pointers() {}
 
@@ -84,6 +85,7 @@ class Pointers {
   FILE *&logfile;
 
   class AtomKokkos *&atomKK;
+  class MemoryKokkos *&memoryKK;
   class Python *&python;
 };
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index b1a42608c0..3b93098a6e 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -124,7 +124,7 @@ void ReadData::command(int narg, char **arg)
 
   addflag = NONE;
   coeffflag = 1;
-  id_offset = 0;
+  id_offset = mol_offset = 0;
   offsetflag = shiftflag = 0;
   toffset = boffset = aoffset = doffset = ioffset = 0;
   shift[0] = shift[1] = shift[2] = 0.0;
@@ -145,11 +145,21 @@ void ReadData::command(int narg, char **arg)
       if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND;
       else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE;
       else {
+        if (atom->molecule_flag && (iarg+3 > narg))
+          error->all(FLERR,"Illegal read_data command");
         addflag = VALUE;
         bigint offset = force->bnumeric(FLERR,arg[iarg+1]);
         if (offset > MAXTAGINT)
-          error->all(FLERR,"Read data add offset is too big");
+          error->all(FLERR,"Read data add atomID offset is too big");
         id_offset = offset;
+
+        if (atom->molecule_flag) {
+          offset = force->bnumeric(FLERR,arg[iarg+2]);
+          if (offset > MAXTAGINT)
+            error->all(FLERR,"Read data add molID offset is too big");
+          mol_offset = offset;
+          iarg++;
+        }
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"offset") == 0) {
@@ -310,14 +320,18 @@ void ReadData::command(int narg, char **arg)
     update->ntimestep = 0;
   }
 
-  // compute atomID offset for addflag = MERGE
+  // compute atomID and optionally moleculeID offset for addflag = APPEND
 
   if (addflag == APPEND) {
     tagint *tag = atom->tag;
+    tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
-    tagint max = 0;
-    for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]);
-    MPI_Allreduce(&max,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
+    tagint maxid = 0, maxmol = 0;
+    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid,tag[i]);
+    if (atom->molecule_flag)
+      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
+    MPI_Allreduce(&maxid,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
+    MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
   }
 
   // set up pointer to hold original styles while we replace them with "zero"
@@ -1137,7 +1151,7 @@ void ReadData::atoms()
     nchunk = MIN(natoms-nread,CHUNK);
     eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
     if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_atoms(nchunk,buffer,id_offset,toffset,shiftflag,shift);
+    atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,shiftflag,shift);
     nread += nchunk;
   }
 
diff --git a/src/read_data.h b/src/read_data.h
index 730229c722..b85ed67dcd 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -39,7 +39,7 @@ class ReadData : protected Pointers {
   int narg,maxarg;
   char argoffset1[8],argoffset2[8];
 
-  bigint id_offset;
+  bigint id_offset, mol_offset;
 
   int nlocal_previous;
   bigint natoms;
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 6a950353ef..82583bfe01 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -207,7 +207,13 @@ void ReadRestart::command(int narg, char **arg)
     memory->create(buf,assignedChunkSize,"read_restart:buf");
     mpiio->read((headerOffset+assignedChunkOffset),assignedChunkSize,buf);
     mpiio->close();
-
+    if (!nextra) { // We can actually calculate number of atoms from assignedChunkSize
+      atom->nlocal = 1; // temporarily claim there is one atom...
+      int perAtomSize = avec->size_restart(); // ...so we can get its size
+      atom->nlocal = 0; // restore nlocal to zero atoms
+      int atomCt = (int) (assignedChunkSize / perAtomSize);
+      if (atomCt > atom->nmax) avec->grow(atomCt);
+    }
     m = 0;
     while (m < assignedChunkSize) m += avec->unpack_restart(&buf[m]);
   }
@@ -1010,6 +1016,7 @@ void ReadRestart::file_layout()
         // if the number of ranks that did the writing is different
 
         if (me == 0) {
+          int ndx;
           int *all_written_send_sizes;
           memory->create(all_written_send_sizes,nprocs_file,
                          "write_restart:all_written_send_sizes");
@@ -1019,30 +1026,61 @@ void ReadRestart::file_layout()
 
           fread(all_written_send_sizes,sizeof(int),nprocs_file,fp);
 
-          int init_chunk_number = nprocs_file/nprocs;
-          int num_extra_chunks = nprocs_file - (nprocs*init_chunk_number);
+          if ((nprocs != nprocs_file) && !(atom->nextra_store)) {
+            // nprocs differ, but atom sizes are fixed length, yeah!
+            atom->nlocal = 1; // temporarily claim there is one atom...
+            int perAtomSize = atom->avec->size_restart(); // ...so we can get its size
+            atom->nlocal = 0; // restore nlocal to zero atoms
 
-          for (int i = 0; i < nprocs; i++) {
-            if (i < num_extra_chunks)
-              nproc_chunk_number[i] = init_chunk_number+1;
-            else
-              nproc_chunk_number[i] = init_chunk_number;
-          }
+            bigint total_size = 0;
+            for (int i = 0; i < nprocs_file; ++i) {
+              total_size += all_written_send_sizes[i];
+            }
+            bigint total_ct = total_size / perAtomSize;
 
-          int all_written_send_sizes_index = 0;
-          bigint current_offset = 0;
-          for (int i=0;idestroy(all_written_send_sizes);
           memory->destroy(nproc_chunk_number);
diff --git a/src/region.cpp b/src/region.cpp
index e69fdc79d5..da814746ad 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -142,15 +142,6 @@ int Region::match(double x, double y, double z)
   return !(inside(x,y,z) ^ interior);
 }
 
-/* ----------------------------------------------------------------------
-   generate error if Kokkos function defaults to base class
-------------------------------------------------------------------------- */
-
-void Region::match_all_kokkos(int, DAT::t_int_1d)
-{
-  error->all(FLERR,"Can only use Kokkos supported regions with Kokkos package");
-}
-
 /* ----------------------------------------------------------------------
    generate list of contact points for interior or exterior regions
    if region has variable shape, invoke shape_update() once per timestep
diff --git a/src/region.h b/src/region.h
index 9c693bfcd5..7e8c45cb2e 100644
--- a/src/region.h
+++ b/src/region.h
@@ -15,7 +15,6 @@
 #define LMP_REGION_H
 
 #include "pointers.h"
-#include "accelerator_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -97,10 +96,6 @@ class Region : protected Pointers {
   virtual void set_velocity_shape() {}
   virtual void velocity_contact_shape(double*, double*) {}
 
-  // Kokkos function, implemented by each Kokkos region
-
-  virtual void match_all_kokkos(int, DAT::t_int_1d);
-
  protected:
   void add_contact(int, double *, double, double, double);
   void options(int, char **);
diff --git a/src/replicate.cpp b/src/replicate.cpp
index e2ed718f65..1251688211 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -44,7 +44,7 @@ void Replicate::command(int narg, char **arg)
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Replicate command before simulation box is defined");
-  if (narg != 3) error->all(FLERR,"Illegal replicate command");
+  if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command");
 
   int me = comm->me;
   int nprocs = comm->nprocs;
@@ -58,6 +58,10 @@ void Replicate::command(int narg, char **arg)
   int nz = force->inumeric(FLERR,arg[2]);
   int nrep = nx*ny*nz;
 
+  int bbox_flag = 0;
+  if (narg == 4)
+    if (strcmp(arg[3],"bbox") == 0) bbox_flag = 1;
+
   // error and warning checks
 
   if (nx <= 0 || ny <= 0 || nz <= 0)
@@ -74,6 +78,11 @@ void Replicate::command(int narg, char **arg)
   if (atom->nextra_grow || atom->nextra_restart || atom->nextra_store)
     error->all(FLERR,"Cannot replicate with fixes that store atom quantities");
 
+  // Record wall time for atom replication
+
+  MPI_Barrier(world);
+  double time1 = MPI_Wtime();
+
   // maxtag = largest atom tag across all existing atoms
 
   tagint maxtag = 0;
@@ -94,6 +103,37 @@ void Replicate::command(int narg, char **arg)
     maxmol = maxmol_all;
   }
 
+  // check image flags maximum extent; only efficient small image flags compared to new system
+
+  int _imagelo[3], _imagehi[3];
+  _imagelo[0] = 0;
+  _imagelo[1] = 0;
+  _imagelo[2] = 0;
+  _imagehi[0] = 0;
+  _imagehi[1] = 0;
+  _imagehi[2] = 0;
+
+  if (bbox_flag) {
+
+    for (i=0; inlocal; ++i) {
+      imageint image = atom->image[i];
+      int xbox = (image & IMGMASK) - IMGMAX;
+      int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;
+      int zbox = (image >> IMG2BITS) - IMGMAX;
+
+      if (xbox < _imagelo[0]) _imagelo[0] = xbox;
+      if (ybox < _imagelo[1]) _imagelo[1] = ybox;
+      if (zbox < _imagelo[2]) _imagelo[2] = zbox;
+
+      if (xbox > _imagehi[0]) _imagehi[0] = xbox;
+      if (ybox > _imagehi[1]) _imagehi[1] = ybox;
+      if (zbox > _imagehi[2]) _imagehi[2] = zbox;
+    }
+
+    MPI_Allreduce(MPI_IN_PLACE, &(_imagelo[0]), 3, MPI_INT, MPI_MIN, world);
+    MPI_Allreduce(MPI_IN_PLACE, &(_imagehi[0]), 3, MPI_INT, MPI_MAX, world);
+  }
+
   // unmap existing atoms via image flags
 
   for (i = 0; i < atom->nlocal; i++)
@@ -275,93 +315,392 @@ void Replicate::command(int narg, char **arg)
   double *coord;
   int tag_enable = atom->tag_enable;
 
-  for (int iproc = 0; iproc < nprocs; iproc++) {
-    if (me == iproc) {
-      n = 0;
-      for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]);
+  if (bbox_flag) {
+
+    // allgather size of buf on each proc
+
+    n = 0;
+    for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]);
+
+    int * size_buf_rnk;
+    memory->create(size_buf_rnk, nprocs, "replicate:size_buf_rnk");
+
+    MPI_Allgather(&n, 1, MPI_INT, size_buf_rnk, 1, MPI_INT, world);
+
+    // size of buf_all
+
+    int size_buf_all = 0;
+    MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
+
+    if (me == 0 && screen) {
+      fprintf(screen,"  bounding box image = (%i %i %i) to (%i %i %i)\n",
+              _imagelo[0],_imagelo[1],_imagelo[2],_imagehi[0],_imagehi[1],_imagehi[2]);
+      fprintf(screen,"  bounding box extra memory = %.2f MB\n",
+              (double)size_buf_all*sizeof(double)/1024/1024);
     }
-    MPI_Bcast(&n,1,MPI_INT,iproc,world);
-    MPI_Bcast(buf,n,MPI_DOUBLE,iproc,world);
+
+    // rnk offsets
+
+    int * disp_buf_rnk;
+    memory->create(disp_buf_rnk, nprocs, "replicate:disp_buf_rnk");
+    disp_buf_rnk[0] = 0;
+    for (i=1; icreate(buf_all, size_buf_all, "replicate:buf_all");
+
+    MPI_Allgatherv(buf, n, MPI_DOUBLE, buf_all, size_buf_rnk, disp_buf_rnk, MPI_DOUBLE, world);
+
+    // bounding box of original unwrapped system
+
+    double _orig_lo[3], _orig_hi[3];
+    if (triclinic) {
+      _orig_lo[0] = domain->boxlo[0] + _imagelo[0] * old_xprd + _imagelo[1] * old_xy + _imagelo[2] * old_xz;
+      _orig_lo[1] = domain->boxlo[1] + _imagelo[1] * old_yprd + _imagelo[2] * old_yz;
+      _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd;
+
+      _orig_hi[0] = domain->boxlo[0] + (_imagehi[0]+1) * old_xprd + (_imagehi[1]+1) * old_xy + (_imagehi[2]+1) * old_xz;
+      _orig_hi[1] = domain->boxlo[1] + (_imagehi[1]+1) * old_yprd + (_imagehi[2]+1) * old_yz;
+      _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd;
+    } else {
+      _orig_lo[0] = domain->boxlo[0] + _imagelo[0] * old_xprd;
+      _orig_lo[1] = domain->boxlo[1] + _imagelo[1] * old_yprd;
+      _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd;
+
+      _orig_hi[0] = domain->boxlo[0] + (_imagehi[0]+1) * old_xprd;
+      _orig_hi[1] = domain->boxlo[1] + (_imagehi[1]+1) * old_yprd;
+      _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd;
+    }
+
+    double _lo[3], _hi[3];
+
+    int num_replicas_added = 0;
 
     for (ix = 0; ix < nx; ix++) {
       for (iy = 0; iy < ny; iy++) {
         for (iz = 0; iz < nz; iz++) {
 
+          // domain->remap() overwrites coordinates, so always recompute here
+
+          if (triclinic) {
+            _lo[0] = _orig_lo[0] + ix * old_xprd + iy * old_xy + iz * old_xz;
+            _hi[0] = _orig_hi[0] + ix * old_xprd + iy * old_xy + iz * old_xz;
+
+            _lo[1] = _orig_lo[1] + iy * old_yprd + iz * old_yz;
+            _hi[1] = _orig_hi[1] + iy * old_yprd + iz * old_yz;
+
+            _lo[2] = _orig_lo[2] + iz * old_zprd;
+            _hi[2] = _orig_hi[2] + iz * old_zprd;
+          } else {
+            _lo[0] = _orig_lo[0] + ix * old_xprd;
+            _hi[0] = _orig_hi[0] + ix * old_xprd;
+
+            _lo[1] = _orig_lo[1] + iy * old_yprd;
+            _hi[1] = _orig_hi[1] + iy * old_yprd;
+
+            _lo[2] = _orig_lo[2] + iz * old_zprd;
+            _hi[2] = _orig_hi[2] + iz * old_zprd;
+          }
+
+          // test if bounding box of shifted replica overlaps sub-domain of proc
+          // if not, then skip testing atoms
+
+          int xoverlap = 1;
+          int yoverlap = 1;
+          int zoverlap = 1;
+          if (triclinic) {
+            double _llo[3];
+            domain->x2lamda(_lo,_llo);
+            double _lhi[3];
+            domain->x2lamda(_hi,_lhi);
+
+            if (_llo[0] > (subhi[0] - EPSILON)
+                || _lhi[0] < (sublo[0] + EPSILON) ) xoverlap = 0;
+            if (_llo[1] > (subhi[1] - EPSILON)
+                || _lhi[1] < (sublo[1] + EPSILON) ) yoverlap = 0;
+            if (_llo[2] > (subhi[2] - EPSILON)
+                || _lhi[2] < (sublo[2] + EPSILON) ) zoverlap = 0;
+          } else {
+            if (_lo[0] > (subhi[0] - EPSILON)
+                || _hi[0] < (sublo[0] + EPSILON) ) xoverlap = 0;
+            if (_lo[1] > (subhi[1] - EPSILON)
+                || _hi[1] < (sublo[1] + EPSILON) ) yoverlap = 0;
+            if (_lo[2] > (subhi[2] - EPSILON)
+                || _hi[2] < (sublo[2] + EPSILON) ) zoverlap = 0;
+          }
+
+          int overlap = 0;
+          if (xoverlap && yoverlap && zoverlap) overlap = 1;
+
+          // if no overlap, test if bounding box wrapped back into new system
+
+          if (!overlap) {
+
+            // wrap back into cell
+
+            imageint imagelo = ((imageint) IMGMAX << IMG2BITS) |
+              ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+            domain->remap(&(_lo[0]), imagelo);
+            int xboxlo = (imagelo & IMGMASK) - IMGMAX;
+            int yboxlo = (imagelo >> IMGBITS & IMGMASK) - IMGMAX;
+            int zboxlo = (imagelo >> IMG2BITS) - IMGMAX;
+
+            imageint imagehi = ((imageint) IMGMAX << IMG2BITS) |
+              ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+            domain->remap(&(_hi[0]), imagehi);
+            int xboxhi = (imagehi & IMGMASK) - IMGMAX;
+            int yboxhi = (imagehi >> IMGBITS & IMGMASK) - IMGMAX;
+            int zboxhi = (imagehi >> IMG2BITS) - IMGMAX;
+
+            if (triclinic) {
+              double _llo[3];
+              _llo[0] = _lo[0]; _llo[1] = _lo[1];  _llo[2] = _lo[2];
+              domain->x2lamda(_llo,_lo);
+
+              double _lhi[3];
+              _lhi[0] = _hi[0]; _lhi[1] = _hi[1];  _lhi[2] = _hi[2];
+              domain->x2lamda(_lhi,_hi);
+            }
+
+            // test all fragments for any overlap; ok to include false positives
+
+            int _xoverlap1 = 0;
+            int _xoverlap2 = 0;
+            if (!xoverlap) {
+              if (xboxlo < 0) {
+                _xoverlap1 = 1;
+                if ( _lo[0] > (subhi[0] - EPSILON) ) _xoverlap1 = 0;
+              }
+
+              if (xboxhi > 0) {
+                _xoverlap2 = 1;
+                if ( _hi[0] < (sublo[0] + EPSILON) ) _xoverlap2 = 0;
+              }
+
+              if (_xoverlap1 || _xoverlap2) xoverlap = 1;
+            }
+
+            int _yoverlap1 = 0;
+            int _yoverlap2 = 0;
+            if (!yoverlap) {
+              if (yboxlo < 0) {
+                _yoverlap1 = 1;
+                if ( _lo[1] > (subhi[1] - EPSILON) ) _yoverlap1 = 0;
+              }
+
+              if (yboxhi > 0) {
+                _yoverlap2 = 1;
+                if ( _hi[1] < (sublo[1] + EPSILON) ) _yoverlap2 = 0;
+              }
+
+              if (_yoverlap1 || _yoverlap2) yoverlap = 1;
+            }
+
+
+            int _zoverlap1 = 0;
+            int _zoverlap2 = 0;
+            if (!zoverlap) {
+              if (zboxlo < 0) {
+                _zoverlap1 = 1;
+                if ( _lo[2] > (subhi[2] - EPSILON) ) _zoverlap1 = 0;
+              }
+
+              if (zboxhi > 0) {
+                _zoverlap2 = 1;
+                if ( _hi[2] < (sublo[2] + EPSILON) ) _zoverlap2 = 0;
+              }
+
+              if (_zoverlap1 || _zoverlap2) zoverlap = 1;
+            }
+
+            // does either fragment overlap w/ sub-domain
+
+            if (xoverlap && yoverlap && zoverlap) overlap = 1;
+          }
+
           // while loop over one proc's atom list
 
-          m = 0;
-          while (m < n) {
-            image = ((imageint) IMGMAX << IMG2BITS) |
-              ((imageint) IMGMAX << IMGBITS) | IMGMAX;
-            if (triclinic == 0) {
-              x[0] = buf[m+1] + ix*old_xprd;
-              x[1] = buf[m+2] + iy*old_yprd;
-              x[2] = buf[m+3] + iz*old_zprd;
-            } else {
-              x[0] = buf[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz;
-              x[1] = buf[m+2] + iy*old_yprd + iz*old_yz;
-              x[2] = buf[m+3] + iz*old_zprd;
-            }
-            domain->remap(x,image);
-            if (triclinic) {
-              domain->x2lamda(x,lamda);
-              coord = lamda;
-            } else coord = x;
+          if (overlap) {
+            num_replicas_added++;
 
-            if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
-                coord[1] >= sublo[1] && coord[1] < subhi[1] &&
-                coord[2] >= sublo[2] && coord[2] < subhi[2]) {
-
-              m += avec->unpack_restart(&buf[m]);
-
-              i = atom->nlocal - 1;
-              if (tag_enable)
-                atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag;
-              else atom_offset = 0;
-              mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol;
-
-              atom->x[i][0] = x[0];
-              atom->x[i][1] = x[1];
-              atom->x[i][2] = x[2];
-
-              atom->tag[i] += atom_offset;
-              atom->image[i] = image;
-
-              if (atom->molecular) {
-                if (atom->molecule[i] > 0)
-                  atom->molecule[i] += mol_offset;
-                if (atom->molecular == 1) {
-                  if (atom->avec->bonds_allow)
-                    for (j = 0; j < atom->num_bond[i]; j++)
-                      atom->bond_atom[i][j] += atom_offset;
-                  if (atom->avec->angles_allow)
-                    for (j = 0; j < atom->num_angle[i]; j++) {
-                      atom->angle_atom1[i][j] += atom_offset;
-                      atom->angle_atom2[i][j] += atom_offset;
-                      atom->angle_atom3[i][j] += atom_offset;
-                    }
-                  if (atom->avec->dihedrals_allow)
-                    for (j = 0; j < atom->num_dihedral[i]; j++) {
-                      atom->dihedral_atom1[i][j] += atom_offset;
-                      atom->dihedral_atom2[i][j] += atom_offset;
-                      atom->dihedral_atom3[i][j] += atom_offset;
-                      atom->dihedral_atom4[i][j] += atom_offset;
-                    }
-                  if (atom->avec->impropers_allow)
-                    for (j = 0; j < atom->num_improper[i]; j++) {
-                      atom->improper_atom1[i][j] += atom_offset;
-                      atom->improper_atom2[i][j] += atom_offset;
-                      atom->improper_atom3[i][j] += atom_offset;
-                      atom->improper_atom4[i][j] += atom_offset;
-                    }
-                }
+            m = 0;
+            while (m < size_buf_all) {
+              image = ((imageint) IMGMAX << IMG2BITS) |
+                ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+              if (triclinic == 0) {
+                x[0] = buf_all[m+1] + ix*old_xprd;
+                x[1] = buf_all[m+2] + iy*old_yprd;
+                x[2] = buf_all[m+3] + iz*old_zprd;
+              } else {
+                x[0] = buf_all[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz;
+                x[1] = buf_all[m+2] + iy*old_yprd + iz*old_yz;
+                x[2] = buf_all[m+3] + iz*old_zprd;
               }
-            } else m += static_cast (buf[m]);
+              domain->remap(x,image);
+              if (triclinic) {
+                domain->x2lamda(x,lamda);
+                coord = lamda;
+              } else coord = x;
+
+              if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
+                  coord[1] >= sublo[1] && coord[1] < subhi[1] &&
+                  coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+
+                m += avec->unpack_restart(&buf_all[m]);
+
+                i = atom->nlocal - 1;
+                if (tag_enable)
+                  atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag;
+                else atom_offset = 0;
+                mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol;
+
+                atom->x[i][0] = x[0];
+                atom->x[i][1] = x[1];
+                atom->x[i][2] = x[2];
+
+                atom->tag[i] += atom_offset;
+                atom->image[i] = image;
+
+                if (atom->molecular) {
+                  if (atom->molecule[i] > 0)
+                    atom->molecule[i] += mol_offset;
+                  if (atom->molecular == 1) {
+                    if (atom->avec->bonds_allow)
+                      for (j = 0; j < atom->num_bond[i]; j++)
+                        atom->bond_atom[i][j] += atom_offset;
+                    if (atom->avec->angles_allow)
+                      for (j = 0; j < atom->num_angle[i]; j++) {
+                        atom->angle_atom1[i][j] += atom_offset;
+                        atom->angle_atom2[i][j] += atom_offset;
+                        atom->angle_atom3[i][j] += atom_offset;
+                      }
+                    if (atom->avec->dihedrals_allow)
+                      for (j = 0; j < atom->num_dihedral[i]; j++) {
+                        atom->dihedral_atom1[i][j] += atom_offset;
+                        atom->dihedral_atom2[i][j] += atom_offset;
+                        atom->dihedral_atom3[i][j] += atom_offset;
+                        atom->dihedral_atom4[i][j] += atom_offset;
+                      }
+                    if (atom->avec->impropers_allow)
+                      for (j = 0; j < atom->num_improper[i]; j++) {
+                        atom->improper_atom1[i][j] += atom_offset;
+                        atom->improper_atom2[i][j] += atom_offset;
+                        atom->improper_atom3[i][j] += atom_offset;
+                        atom->improper_atom4[i][j] += atom_offset;
+                      }
+                  }
+                }
+              } else m += static_cast (buf_all[m]);
+            }
+          } // if (overlap)
+
+        }
+      }
+    }
+
+    memory->destroy(size_buf_rnk);
+    memory->destroy(disp_buf_rnk);
+    memory->destroy(buf_all);
+
+    int sum = 0;
+    MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world);
+    double avg = (double) sum / nprocs;
+    if (me == 0 && screen)
+      fprintf(screen,"  average # of replicas added to proc = %.2f out of %i (%.2f %%)\n",
+              avg,nx*ny*nz,avg/(nx*ny*nz)*100.0);
+
+  } else {
+
+    for (int iproc = 0; iproc < nprocs; iproc++) {
+      if (me == iproc) {
+        n = 0;
+        for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]);
+      }
+      MPI_Bcast(&n,1,MPI_INT,iproc,world);
+      MPI_Bcast(buf,n,MPI_DOUBLE,iproc,world);
+
+      for (ix = 0; ix < nx; ix++) {
+        for (iy = 0; iy < ny; iy++) {
+          for (iz = 0; iz < nz; iz++) {
+
+            // while loop over one proc's atom list
+
+            m = 0;
+            while (m < n) {
+              image = ((imageint) IMGMAX << IMG2BITS) |
+                ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+              if (triclinic == 0) {
+                x[0] = buf[m+1] + ix*old_xprd;
+                x[1] = buf[m+2] + iy*old_yprd;
+                x[2] = buf[m+3] + iz*old_zprd;
+              } else {
+                x[0] = buf[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz;
+                x[1] = buf[m+2] + iy*old_yprd + iz*old_yz;
+                x[2] = buf[m+3] + iz*old_zprd;
+              }
+              domain->remap(x,image);
+              if (triclinic) {
+                domain->x2lamda(x,lamda);
+                coord = lamda;
+              } else coord = x;
+
+              if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
+                  coord[1] >= sublo[1] && coord[1] < subhi[1] &&
+                  coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+
+                m += avec->unpack_restart(&buf[m]);
+
+                i = atom->nlocal - 1;
+                if (tag_enable)
+                  atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag;
+                else atom_offset = 0;
+                mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol;
+
+                atom->x[i][0] = x[0];
+                atom->x[i][1] = x[1];
+                atom->x[i][2] = x[2];
+
+                atom->tag[i] += atom_offset;
+                atom->image[i] = image;
+
+                if (atom->molecular) {
+                  if (atom->molecule[i] > 0)
+                    atom->molecule[i] += mol_offset;
+                  if (atom->molecular == 1) {
+                    if (atom->avec->bonds_allow)
+                      for (j = 0; j < atom->num_bond[i]; j++)
+                        atom->bond_atom[i][j] += atom_offset;
+                    if (atom->avec->angles_allow)
+                      for (j = 0; j < atom->num_angle[i]; j++) {
+                        atom->angle_atom1[i][j] += atom_offset;
+                        atom->angle_atom2[i][j] += atom_offset;
+                        atom->angle_atom3[i][j] += atom_offset;
+                      }
+                    if (atom->avec->dihedrals_allow)
+                      for (j = 0; j < atom->num_dihedral[i]; j++) {
+                        atom->dihedral_atom1[i][j] += atom_offset;
+                        atom->dihedral_atom2[i][j] += atom_offset;
+                        atom->dihedral_atom3[i][j] += atom_offset;
+                        atom->dihedral_atom4[i][j] += atom_offset;
+                      }
+                    if (atom->avec->impropers_allow)
+                      for (j = 0; j < atom->num_improper[i]; j++) {
+                        atom->improper_atom1[i][j] += atom_offset;
+                        atom->improper_atom2[i][j] += atom_offset;
+                        atom->improper_atom3[i][j] += atom_offset;
+                        atom->improper_atom4[i][j] += atom_offset;
+                      }
+                  }
+                }
+              } else m += static_cast (buf[m]);
+            }
           }
         }
       }
     }
-  }
+  } // if (bbox_flag)
 
   // free communication buffer and old atom class
 
@@ -424,4 +763,16 @@ void Replicate::command(int narg, char **arg)
     Special special(lmp);
     special.build();
   }
+
+  // Wall time
+
+  MPI_Barrier(world);
+  double time2 = MPI_Wtime();
+
+  if (me == 0) {
+    if (screen)
+      fprintf(screen,"  Time spent = %g secs\n",time2-time1);
+    if (logfile)
+      fprintf(logfile,"  Time spent = %g secs\n",time2-time1);
+  }
 }
diff --git a/src/respa.cpp b/src/respa.cpp
index 5d51ff64ee..18630c06d6 100644
--- a/src/respa.cpp
+++ b/src/respa.cpp
@@ -441,7 +441,8 @@ void Respa::setup(int flag)
   domain->image_check();
   domain->box_too_small_check();
   modify->setup_pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
+  modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
   // compute all forces
@@ -516,7 +517,8 @@ void Respa::setup_minimal(int flag)
     domain->image_check();
     domain->box_too_small_check();
     modify->setup_pre_neighbor();
-    neighbor->build();
+    neighbor->build(1);
+    modify->setup_post_neighbor();
     neighbor->ncalls = 0;
   }
 
@@ -666,8 +668,13 @@ void Respa::recurse(int ilevel)
           modify->pre_neighbor();
           timer->stamp(Timer::MODIFY);
         }
-        neighbor->build();
+        neighbor->build(1);
         timer->stamp(Timer::NEIGH);
+        if (modify->n_post_neighbor) {
+          modify->post_neighbor();
+          timer->stamp(Timer::MODIFY);
+        }
+
       } else if (ilevel == 0) {
         timer->stamp();
         comm->forward_comm();
diff --git a/src/respa.h b/src/respa.h
index 0b08b12bd7..f910f0c666 100644
--- a/src/respa.h
+++ b/src/respa.h
@@ -48,7 +48,7 @@ class Respa : public Integrate {
   Respa(class LAMMPS *, int, char **);
   virtual ~Respa();
   virtual void init();
-  virtual void setup(int flag=1);
+  virtual void setup(int);
   virtual void setup_minimal(int);
   virtual void run(int);
   virtual void cleanup();
diff --git a/src/run.cpp b/src/run.cpp
index 3317545342..37af977e34 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -175,7 +175,7 @@ void Run::command(int narg, char **arg)
 
     if (preflag || update->first_update == 0) {
       lmp->init();
-      update->integrate->setup();
+      update->integrate->setup(1);
     } else output->setup(0);
 
     timer->init();
@@ -216,7 +216,7 @@ void Run::command(int narg, char **arg)
 
       if (preflag || iter == 0) {
         lmp->init();
-        update->integrate->setup();
+        update->integrate->setup(1);
       } else output->setup(0);
 
       timer->init();
diff --git a/src/set.cpp b/src/set.cpp
index 59625b7e6c..11b91df4c4 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -36,16 +36,18 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
 enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
+
 enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
      DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,
      DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
-     MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,DPDTHETA,
-     INAME,DNAME};
+     MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
+     SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME};
 
 #define BIG INT_MAX
 
@@ -419,6 +421,46 @@ void Set::command(int narg, char **arg)
       set(MESO_RHO);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"edpd/temp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
+      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else {
+        dvalue = force->numeric(FLERR,arg[iarg+1]);
+        if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
+      }
+      if (!atom->edpd_flag)
+        error->all(FLERR,"Cannot set edpd/temp for this atom style");
+      set(EDPD_TEMP);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"edpd/cv") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
+      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else {
+        dvalue = force->numeric(FLERR,arg[iarg+1]);
+        if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
+      }
+      if (!atom->edpd_flag)
+        error->all(FLERR,"Cannot set edpd/cv for this atom style");
+      set(EDPD_CV);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"cc") == 0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
+      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else {
+        cc_index = force->inumeric(FLERR,arg[iarg+1]);
+        dvalue = force->numeric(FLERR,arg[iarg+2]);
+        if (cc_index < 1) error->all(FLERR,"Illegal set command");
+      }
+      if (!atom->tdpd_flag)
+        error->all(FLERR,"Cannot set cc for this atom style");
+      set(CC);
+      iarg += 3;
+
     } else if (strcmp(arg[iarg],"smd/mass/density") == 0) {
           if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
           if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@@ -476,14 +518,28 @@ void Set::command(int narg, char **arg)
     } else error->all(FLERR,"Illegal set command");
 
     // statistics
+    // for CC option, include species index
 
     MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
 
     if (comm->me == 0) {
-      if (screen) fprintf(screen,"  %d settings made for %s\n",
-                          allcount,arg[origarg]);
-      if (logfile) fprintf(logfile,"  %d settings made for %s\n",
-                           allcount,arg[origarg]);
+
+      if (screen) {
+        if (strcmp(arg[origarg],"cc") == 0) 
+          fprintf(screen,"  %d settings made for %s index %s\n",
+                  allcount,arg[origarg],arg[origarg+1]);
+        else
+          fprintf(screen,"  %d settings made for %s\n",
+                  allcount,arg[origarg]);
+      }
+      if (logfile) {
+        if (strcmp(arg[origarg],"cc") == 0) 
+          fprintf(logfile,"  %d settings made for %s index %s\n",
+                  allcount,arg[origarg],arg[origarg+1]);
+        else
+          fprintf(logfile,"  %d settings made for %s\n",
+                  allcount,arg[origarg]);
+      }
     }
   }
 
@@ -663,6 +719,11 @@ void Set::set(int keyword)
     else if (keyword == MESO_E) atom->e[i] = dvalue;
     else if (keyword == MESO_CV) atom->cv[i] = dvalue;
     else if (keyword == MESO_RHO) atom->rho[i] = dvalue;
+
+    else if (keyword == EDPD_TEMP) atom->edpd_temp[i] = dvalue;
+    else if (keyword == EDPD_CV) atom->edpd_cv[i] = dvalue;
+    else if (keyword == CC) atom->cc[i][cc_index-1] = dvalue;
+
     else if (keyword == SMD_MASS_DENSITY) { 
       // set mass from volume and supplied mass density
       atom->rmass[i] = atom->vfrac[i] * dvalue;
diff --git a/src/set.h b/src/set.h
index dfb06a2e12..5584e228ba 100644
--- a/src/set.h
+++ b/src/set.h
@@ -35,7 +35,8 @@ class Set : protected Pointers {
   int style,ivalue,newtype,count,index_custom;
   int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag;
   double dvalue,xvalue,yvalue,zvalue,wvalue,fraction;
-
+  int cc_index;
+  
   int varflag,varflag1,varflag2,varflag3,varflag4;
   int ivar1,ivar2,ivar3,ivar4;
   double *vec1,*vec2,*vec3,*vec4;
diff --git a/src/special.cpp b/src/special.cpp
index 4697fc40a6..56529e748b 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -561,7 +561,13 @@ void Special::combine()
     for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
   }
 
-  // compute global maxspecial, must be at least 1
+  // if atom->maxspecial has been updated before, make certain
+  // we do not reset it to a smaller value. Since atom->maxspecial
+  // is initialized to 1, this ensures that it is larger than zero.
+
+  maxspecial = MAX(atom->maxspecial,maxspecial);
+
+  // compute global maxspecial
   // add in extra factor from special_bonds command
   // allocate correct special array with same nmax, new maxspecial
   // previously allocated one must be destroyed
@@ -569,7 +575,10 @@ void Special::combine()
 
   MPI_Allreduce(&maxspecial,&atom->maxspecial,1,MPI_INT,MPI_MAX,world);
   atom->maxspecial += force->special_extra;
-  atom->maxspecial = MAX(atom->maxspecial,1);
+
+  // add force->special_extra only once
+
+  force->special_extra = 0;
 
   if (me == 0) {
     if (screen)
@@ -582,7 +591,8 @@ void Special::combine()
     AtomKokkos* atomKK = (AtomKokkos*) atom;
     atomKK->modified(Host,SPECIAL_MASK);
     atomKK->sync(Device,SPECIAL_MASK);
-    memory->grow_kokkos(atomKK->k_special,atom->special,
+    MemoryKokkos* memoryKK = (MemoryKokkos*) memory;
+    memoryKK->grow_kokkos(atomKK->k_special,atom->special,
                         atom->nmax,atom->maxspecial,"atom:special");
     atomKK->modified(Device,SPECIAL_MASK);
     atomKK->sync(Host,SPECIAL_MASK);
diff --git a/src/variable.cpp b/src/variable.cpp
index 6e16597c63..399fddeee1 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -516,9 +516,12 @@ void Variable::set(int narg, char **arg)
   strcpy(names[nvar],arg[0]);
 
   for (int i = 0; i < n-1; i++)
-    if (!isalnum(names[nvar][i]) && names[nvar][i] != '_')
-      error->all(FLERR,"Variable name must be alphanumeric or "
-                 "underscore characters");
+    if (!isalnum(names[nvar][i]) && names[nvar][i] != '_') {
+      char errmsg[128];
+      sprintf(errmsg,"Variable name '%s' must have only alphanumeric "
+              "characters or underscore",names[nvar]);
+      error->all(FLERR,errmsg);
+    }
   nvar++;
 }
 
@@ -571,11 +574,15 @@ int Variable::next(int narg, char **arg)
 
   for (int iarg = 0; iarg < narg; iarg++) {
     ivar = find(arg[iarg]);
-    if (ivar < 0) error->all(FLERR,"Invalid variable in next command");
+    if (ivar < 0) {
+      char errmsg[128];
+      sprintf(errmsg,"Invalid variable '%s' in next command",arg[iarg]);
+      error->all(FLERR,errmsg);
+    }
     if (style[ivar] == ULOOP && style[find(arg[0])] == UNIVERSE) continue;
     else if (style[ivar] == UNIVERSE && style[find(arg[0])] == ULOOP) continue;
     else if (style[ivar] != style[find(arg[0])])
-      error->all(FLERR,"All variables in next command must be same style");
+      error->all(FLERR,"All variables in next command must have same style");
   }
 
   // invalid styles: STRING, EQUAL, WORLD, ATOM, VECTOR, GETENV,
@@ -822,7 +829,8 @@ char *Variable::retrieve(char *name)
   if (which[ivar] >= num[ivar]) return NULL;
 
   if (eval_in_progress[ivar])
-    error->all(FLERR,"Variable has circular dependency");
+    print_var_error(FLERR,"Variable has a circular dependency",ivar);
+
   eval_in_progress[ivar] = 1;
 
   char *str = NULL;
@@ -844,7 +852,7 @@ char *Variable::retrieve(char *name)
     strcpy(data[ivar][0],result);
     str = data[ivar][0];
   } else if (style[ivar] == EQUAL) {
-    double answer = evaluate(data[ivar][0],NULL);
+    double answer = evaluate(data[ivar][0],NULL,ivar);
     sprintf(data[ivar][1],"%.15g",answer);
     str = data[ivar][1];
   } else if (style[ivar] == FORMAT) {
@@ -865,9 +873,12 @@ char *Variable::retrieve(char *name)
     strcpy(data[ivar][1],result);
     str = data[ivar][1];
   } else if (style[ivar] == PYTHON) {
-    int ifunc = python->variable_match(data[ivar][0],names[ivar],0);
-    if (ifunc < 0)
-      error->all(FLERR,"Python variable does not match Python function");
+    int ifunc = python->variable_match(data[ivar][0],name,0);
+    if (ifunc < 0) {
+      char errmsg[128];
+      sprintf(errmsg,"Python variable '%s' does not match Python function",name);
+      error->all(FLERR,errmsg);
+    }
     python->invoke_function(ifunc,data[ivar][1]);
     str = data[ivar][1];
     // if Python func returns a string longer than VALUELENGTH
@@ -895,15 +906,17 @@ char *Variable::retrieve(char *name)
 double Variable::compute_equal(int ivar)
 {
   if (eval_in_progress[ivar])
-    error->all(FLERR,"Variable has circular dependency");
+    print_var_error(FLERR,"Variable has a circular dependency",ivar);
+
   eval_in_progress[ivar] = 1;
 
   double value = 0.0;
-  if (style[ivar] == EQUAL) value = evaluate(data[ivar][0],NULL);
+  if (style[ivar] == EQUAL) value = evaluate(data[ivar][0],NULL,ivar);
   else if (style[ivar] == INTERNAL) value = dvalue[ivar];
   else if (style[ivar] == PYTHON) {
     int ifunc = python->find(data[ivar][0]);
-    if (ifunc < 0) error->all(FLERR,"Python variable has no function");
+    if (ifunc < 0)
+      print_var_error(FLERR,"Python variable has no function",ivar);
     python->invoke_function(ifunc,data[ivar][1]);
     value = atof(data[ivar][1]);
   }
@@ -920,7 +933,7 @@ double Variable::compute_equal(int ivar)
 
 double Variable::compute_equal(char *str)
 {
-  return evaluate(str,NULL);
+  return evaluate(str,NULL,-1);
 }
 
 /* ----------------------------------------------------------------------
@@ -937,12 +950,13 @@ void Variable::compute_atom(int ivar, int igroup,
   double *vstore;
 
   if (eval_in_progress[ivar])
-    error->all(FLERR,"Variable has circular dependency");
+    print_var_error(FLERR,"Variable has a circular dependency",ivar);
+
   eval_in_progress[ivar] = 1;
 
   if (style[ivar] == ATOM) {
     treetype = ATOM;
-    evaluate(data[ivar][0],&tree);
+    evaluate(data[ivar][0],&tree,ivar);
     collapse_tree(tree);
   } else vstore = reader[ivar]->fixstore->vstore;
 
@@ -1011,16 +1025,19 @@ int Variable::compute_vector(int ivar, double **result)
   }
 
   if (eval_in_progress[ivar])
-    error->all(FLERR,"Variable has circular dependency");
+    print_var_error(FLERR,"Variable has a circular dependency",ivar);
+
   eval_in_progress[ivar] = 1;
 
   treetype = VECTOR;
-  evaluate(data[ivar][0],&tree);
+  evaluate(data[ivar][0],&tree,ivar);
   collapse_tree(tree);
   int nlen = size_tree_vector(tree);
-  if (nlen == 0) error->all(FLERR,"Vector-style variable has zero length");
-  if (nlen < 0) error->all(FLERR,
-                           "Inconsistent lengths in vector-style variable");
+  if (nlen == 0)
+    print_var_error(FLERR,"Vector-style variable has zero length",ivar);
+
+  if (nlen < 0)
+    print_var_error(FLERR,"Inconsistent lengths in vector-style variable",ivar);
 
   // (re)allocate space for results if necessary
 
@@ -1148,7 +1165,7 @@ void Variable::copy(int narg, char **from, char **to)
      create a parse tree and return it
 ------------------------------------------------------------------------- */
 
-double Variable::evaluate(char *str, Tree **tree)
+double Variable::evaluate(char *str, Tree **tree, int ivar)
 {
   int op,opprevious;
   double value1,value2;
@@ -1177,20 +1194,21 @@ double Variable::evaluate(char *str, Tree **tree)
     // ----------------
 
     else if (onechar == '(') {
-      if (expect == OP) error->all(FLERR,"Invalid syntax in variable formula");
+      if (expect == OP)
+        print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
       expect = OP;
 
       char *contents;
-      i = find_matching_paren(str,i,contents);
+      i = find_matching_paren(str,i,contents,ivar);
       i++;
 
       // evaluate contents and push on stack
 
       if (tree) {
         Tree *newtree;
-        evaluate(contents,&newtree);
+        evaluate(contents,&newtree,ivar);
         treestack[ntreestack++] = newtree;
-      } else argstack[nargstack++] = evaluate(contents,NULL);
+      } else argstack[nargstack++] = evaluate(contents,NULL,ivar);
 
       delete [] contents;
 
@@ -1199,7 +1217,8 @@ double Variable::evaluate(char *str, Tree **tree)
     // ----------------
 
     } else if (isdigit(onechar) || onechar == '.') {
-      if (expect == OP) error->all(FLERR,"Invalid syntax in variable formula");
+      if (expect == OP)
+        print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
       expect = OP;
 
       // istop = end of number, including scientific notation
@@ -1235,7 +1254,8 @@ double Variable::evaluate(char *str, Tree **tree)
     // ----------------
 
     } else if (isalpha(onechar)) {
-      if (expect == OP) error->all(FLERR,"Invalid syntax in variable formula");
+      if (expect == OP)
+        print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
       expect = OP;
 
       // istop = end of word
@@ -1256,8 +1276,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
       if (strncmp(word,"c_",2) == 0 || strncmp(word,"C_",2) == 0) {
         if (domain->box_exist == 0)
-          error->all(FLERR,
-                     "Variable evaluation before simulation box is defined");
+          print_var_error(FLERR,"Variable evaluation before "
+                          "simulation box is defined",ivar);
 
 	// uppercase used to force access of 
 	// global vector vs global scalar, and global array vs global vector
@@ -1267,7 +1287,7 @@ double Variable::evaluate(char *str, Tree **tree)
 
         int icompute = modify->find_compute(word+2);
         if (icompute < 0)
-          error->all(FLERR,"Invalid compute ID in variable formula");
+          print_var_error(FLERR,"Invalid compute ID in variable formula",ivar);
         Compute *compute = modify->compute[icompute];
 
         // parse zero or one or two trailing brackets
@@ -1297,8 +1317,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (update->whichflag == 0) {
             if (compute->invoked_scalar != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable between "
+                              "runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_SCALAR)) {
             compute->compute_scalar();
             compute->invoked_flag |= INVOKED_SCALAR;
@@ -1320,12 +1340,12 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (index1 > compute->size_vector &&
               compute->size_vector_variable == 0)
-            error->all(FLERR,"Variable formula compute vector "
-                       "is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula compute vector "
+                            "is accessed out-of-range",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_vector != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable between runs "
+                              "is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
             compute->compute_vector();
             compute->invoked_flag |= INVOKED_VECTOR;
@@ -1349,15 +1369,15 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (index1 > compute->size_array_rows &&
               compute->size_array_rows_variable == 0)
-            error->all(FLERR,"Variable formula compute array "
-                       "is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula compute array "
+                            "is accessed out-of-range",ivar);
           if (index2 > compute->size_array_cols)
-            error->all(FLERR,"Variable formula compute array "
-                       "is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula compute array "
+                            "is accessed out-of-range",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_array != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable between runs "
+                              "is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
             compute->compute_array();
             compute->invoked_flag |= INVOKED_ARRAY;
@@ -1380,17 +1400,18 @@ double Variable::evaluate(char *str, Tree **tree)
         } else if (nbracket == 0 && compute->vector_flag) {
 
           if (tree == NULL)
-            error->all(FLERR,
-                       "Compute global vector in equal-style variable formula");
+            print_var_error(FLERR,"Compute global vector in "
+                            "equal-style variable formula",ivar);
           if (treetype == ATOM)
-            error->all(FLERR,
-                       "Compute global vector in atom-style variable formula");
-	  if (compute->size_vector == 0) 
-            error->all(FLERR,"Variable formula compute vector is zero length");
+            print_var_error(FLERR,"Compute global vector in "
+                            "atom-style variable formula",ivar);
+          if (compute->size_vector == 0) 
+            print_var_error(FLERR,"Variable formula compute "
+                            "vector is zero length",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_vector != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable between "
+                              "runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
             compute->compute_vector();
             compute->invoked_flag |= INVOKED_VECTOR;
@@ -1399,7 +1420,7 @@ double Variable::evaluate(char *str, Tree **tree)
           Tree *newtree = new Tree();
           newtree->type = VECTORARRAY;
           newtree->array = compute->vector;
-	  newtree->nvector = compute->size_vector;
+          newtree->nvector = compute->size_vector;
           newtree->nstride = 1;
           newtree->selfalloc = 0;
           newtree->first = newtree->second = NULL;
@@ -1411,17 +1432,18 @@ double Variable::evaluate(char *str, Tree **tree)
         } else if (nbracket == 1 && compute->array_flag) {
 
           if (tree == NULL)
-            error->all(FLERR,
-                       "Compute global vector in equal-style variable formula");
+            print_var_error(FLERR,"Compute global vector in "
+                            "equal-style variable formula",ivar);
           if (treetype == ATOM)
-            error->all(FLERR,
-                       "Compute global vector in atom-style variable formula");
-	  if (compute->size_array_rows == 0) 
-            error->all(FLERR,"Variable formula compute array is zero length");
+            print_var_error(FLERR,"Compute global vector in "
+                            "atom-style variable formula",ivar);
+          if (compute->size_array_rows == 0) 
+            print_var_error(FLERR,"Variable formula compute array "
+                            "is zero length",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_array != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable between "
+                              "runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
             compute->compute_array();
             compute->invoked_flag |= INVOKED_ARRAY;
@@ -1430,7 +1452,7 @@ double Variable::evaluate(char *str, Tree **tree)
           Tree *newtree = new Tree();
           newtree->type = VECTORARRAY;
           newtree->array = &compute->array[0][index1-1];
-	  newtree->nvector = compute->size_array_rows;
+          newtree->nvector = compute->size_array_rows;
           newtree->nstride = compute->size_array_cols;
           newtree->selfalloc = 0;
           newtree->first = newtree->second = NULL;
@@ -1444,8 +1466,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (update->whichflag == 0) {
             if (compute->invoked_peratom != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable "
+                              "between runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= INVOKED_PERATOM;
@@ -1460,12 +1482,12 @@ double Variable::evaluate(char *str, Tree **tree)
                    compute->size_peratom_cols > 0) {
 
           if (index2 > compute->size_peratom_cols)
-            error->all(FLERR,"Variable formula compute array "
-                       "is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula compute "
+                            "array is accessed out-of-range",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_peratom != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable "
+                              "between runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= INVOKED_PERATOM;
@@ -1486,15 +1508,15 @@ double Variable::evaluate(char *str, Tree **tree)
                    compute->size_peratom_cols == 0) {
 
           if (tree == NULL)
-            error->all(FLERR,
-                       "Per-atom compute in equal-style variable formula");
+            print_var_error(FLERR,"Per-atom compute in "
+                            "equal-style variable formula",ivar);
           if (treetype == VECTOR)
-            error->all(FLERR,
-                       "Per-atom compute in vector-style variable formula");
+            print_var_error(FLERR,"Per-atom compute in "
+                            "vector-style variable formula",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_peratom != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable "
+                              "between runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= INVOKED_PERATOM;
@@ -1515,18 +1537,18 @@ double Variable::evaluate(char *str, Tree **tree)
                    compute->size_peratom_cols > 0) {
 
           if (tree == NULL)
-            error->all(FLERR,
-                       "Per-atom compute in equal-style variable formula");
+            print_var_error(FLERR,"Per-atom compute in "
+                            "equal-style variable formula",ivar);
           if (treetype == VECTOR)
-            error->all(FLERR,
-                       "Per-atom compute in vector-style variable formula");
+            print_var_error(FLERR,"Per-atom compute in "
+                            "vector-style variable formula",ivar);
           if (index1 > compute->size_peratom_cols)
-            error->all(FLERR,"Variable formula compute array "
-                       "is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula compute array "
+                            "is accessed out-of-range",ivar);
           if (update->whichflag == 0) {
             if (compute->invoked_peratom != update->ntimestep)
-              error->all(FLERR,"Compute used in variable between runs "
-                         "is not current");
+              print_var_error(FLERR,"Compute used in variable "
+                              "between runs is not current",ivar);
           } else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= INVOKED_PERATOM;
@@ -1544,7 +1566,7 @@ double Variable::evaluate(char *str, Tree **tree)
           newtree->nextra = 0;
           treestack[ntreestack++] = newtree;
 
-        } else error->all(FLERR,"Mismatched compute in variable formula");
+        } else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
 
       // ----------------
       // fix
@@ -1552,8 +1574,7 @@ double Variable::evaluate(char *str, Tree **tree)
 
       } else if (strncmp(word,"f_",2) == 0 || strncmp(word,"F_",2) == 0) {
         if (domain->box_exist == 0)
-          error->all(FLERR,
-                     "Variable evaluation before simulation box is defined");
+          print_var_error(FLERR,"Variable evaluation before simulation box is defined",ivar);
 
 	// uppercase used to force access of 
 	// global vector vs global scalar, and global array vs global vector
@@ -1562,7 +1583,11 @@ double Variable::evaluate(char *str, Tree **tree)
 	if (word[0] == 'F') lowercase = 0;
 
         int ifix = modify->find_fix(word+2);
-        if (ifix < 0) error->all(FLERR,"Invalid fix ID in variable formula");
+        if (ifix < 0) {
+          char msg[128];
+          sprintf(msg,"Invalid fix ID '%s' in variable formula",word+2);
+          print_var_error(FLERR,msg,ivar);
+        }
         Fix *fix = modify->fix[ifix];
 
         // parse zero or one or two trailing brackets
@@ -1591,7 +1616,8 @@ double Variable::evaluate(char *str, Tree **tree)
         if (nbracket == 0 && fix->scalar_flag && lowercase) {
 
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed "
+                            "at a compatible time",ivar);
 
           value1 = fix->compute_scalar();
           if (tree) {
@@ -1609,10 +1635,11 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (index1 > fix->size_vector &&
               fix->size_vector_variable == 0)
-            error->all(FLERR,"Variable formula fix vector is "
-                       "accessed out-of-range");
+            print_var_error(FLERR,"Variable formula fix vector is "
+                            "accessed out-of-range",ivar);
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed "
+                            "at a compatible time",ivar);
 
           value1 = fix->compute_vector(index1-1);
           if (tree) {
@@ -1630,13 +1657,11 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (index1 > fix->size_array_rows &&
               fix->size_array_rows_variable == 0)
-            error->all(FLERR,
-                       "Variable formula fix array is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar);
           if (index2 > fix->size_array_cols)
-            error->all(FLERR,
-                       "Variable formula fix array is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar);
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
 
           value1 = fix->compute_array(index1-1,index2-1);
           if (tree) {
@@ -1653,15 +1678,13 @@ double Variable::evaluate(char *str, Tree **tree)
         } else if (nbracket == 0 && fix->vector_flag) {
 
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
           if (tree == NULL)
-            error->all(FLERR,"Fix global vector in "
-                       "equal-style variable formula");
+            print_var_error(FLERR,"Fix global vector in ""equal-style variable formula",ivar);
           if (treetype == ATOM)
-            error->all(FLERR,"Fix global vector in "
-                       "atom-style variable formula");
-	  if (fix->size_vector == 0) 
-            error->all(FLERR,"Variable formula fix vector is zero length");
+            print_var_error(FLERR,"Fix global vector in ""atom-style variable formula",ivar);
+          if (fix->size_vector == 0) 
+            print_var_error(FLERR,"Variable formula fix vector is zero length",ivar);
 
 	  int nvec = fix->size_vector;
 	  double *vec;
@@ -1672,7 +1695,7 @@ double Variable::evaluate(char *str, Tree **tree)
           Tree *newtree = new Tree();
           newtree->type = VECTORARRAY;
           newtree->array = vec;
-	  newtree->nvector = nvec;
+          newtree->nvector = nvec;
           newtree->nstride = 1;
           newtree->selfalloc = 1;
           newtree->first = newtree->second = NULL;
@@ -1684,26 +1707,27 @@ double Variable::evaluate(char *str, Tree **tree)
         } else if (nbracket == 1 && fix->array_flag) {
 
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed "
+                            "at a compatible time",ivar);
           if (tree == NULL)
-            error->all(FLERR,"Fix global vector in "
-                       "equal-style variable formula");
+            print_var_error(FLERR,"Fix global vector in "
+                            "equal-style variable formula",ivar);
           if (treetype == ATOM)
-            error->all(FLERR,"Fix global vector in "
-                       "atom-style variable formula");
-	  if (fix->size_array_rows == 0) 
-            error->all(FLERR,"Variable formula fix array is zero length");
+            print_var_error(FLERR,"Fix global vector in "
+                            "atom-style variable formula",ivar);
+          if (fix->size_array_rows == 0)
+            print_var_error(FLERR,"Variable formula fix array is zero length",ivar);
 
-	  int nvec = fix->size_array_rows;
-	  double *vec;
-	  memory->create(vec,nvec,"variable:values");
-	  for (int m = 0; m < nvec; m++)
-	    vec[m] = fix->compute_array(m,index1-1);
+          int nvec = fix->size_array_rows;
+          double *vec;
+          memory->create(vec,nvec,"variable:values");
+          for (int m = 0; m < nvec; m++)
+            vec[m] = fix->compute_array(m,index1-1);
 
           Tree *newtree = new Tree();
           newtree->type = VECTORARRAY;
           newtree->array = vec;
-	  newtree->nvector = nvec;
+          newtree->nvector = nvec;
           newtree->nstride = 1;
           newtree->selfalloc = 1;
           newtree->first = newtree->second = NULL;
@@ -1717,8 +1741,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
           if (update->whichflag > 0 &&
               update->ntimestep % fix->peratom_freq)
-            error->all(FLERR,
-                       "Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed "
+                            "at a compatible time",ivar);
 
           peratom2global(1,NULL,fix->vector_atom,1,index1,
                          tree,treestack,ntreestack,argstack,nargstack);
@@ -1729,11 +1753,12 @@ double Variable::evaluate(char *str, Tree **tree)
                    fix->size_peratom_cols > 0) {
 
           if (index2 > fix->size_peratom_cols)
-            error->all(FLERR,
-                       "Variable formula fix array is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula fix array is "
+                            "accessed out-of-range",ivar);
           if (update->whichflag > 0 &&
               update->ntimestep % fix->peratom_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed "
+                            "at a compatible time",ivar);
 
           if (fix->array_atom)
             peratom2global(1,NULL,&fix->array_atom[0][index2-1],
@@ -1750,10 +1775,10 @@ double Variable::evaluate(char *str, Tree **tree)
                    fix->size_peratom_cols == 0) {
 
           if (tree == NULL)
-            error->all(FLERR,"Per-atom fix in equal-style variable formula");
+            print_var_error(FLERR,"Per-atom fix in equal-style variable formula",ivar);
           if (update->whichflag > 0 &&
               update->ntimestep % fix->peratom_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
 
           Tree *newtree = new Tree();
           newtree->type = ATOMARRAY;
@@ -1770,13 +1795,13 @@ double Variable::evaluate(char *str, Tree **tree)
                    fix->size_peratom_cols > 0) {
 
           if (tree == NULL)
-            error->all(FLERR,"Per-atom fix in equal-style variable formula");
+            print_var_error(FLERR,"Per-atom fix in equal-style variable formula",ivar);
           if (index1 > fix->size_peratom_cols)
-            error->all(FLERR,
-                       "Variable formula fix array is accessed out-of-range");
+            print_var_error(FLERR,"Variable formula fix array "
+                            "is accessed out-of-range",ivar);
           if (update->whichflag > 0 &&
               update->ntimestep % fix->peratom_freq)
-            error->all(FLERR,"Fix in variable not computed at compatible time");
+            print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
 
           Tree *newtree = new Tree();
           newtree->type = ATOMARRAY;
@@ -1790,7 +1815,7 @@ double Variable::evaluate(char *str, Tree **tree)
           newtree->nextra = 0;
           treestack[ntreestack++] = newtree;
 
-        } else error->all(FLERR,"Mismatched fix in variable formula");
+        } else print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
 
       // ----------------
       // variable
@@ -1800,9 +1825,10 @@ double Variable::evaluate(char *str, Tree **tree)
 
         int ivar = find(word+2);
         if (ivar < 0)
-          error->all(FLERR,"Invalid variable name in variable formula");
+          print_var_error(FLERR,"Invalid variable reference "
+                          "in variable formula",ivar);
         if (eval_in_progress[ivar])
-          error->all(FLERR,"Variable has circular dependency");
+          print_var_error(FLERR,"Variable has circular dependency",ivar);
 
         // parse zero or one trailing brackets
         // point i beyond last bracket
@@ -1842,7 +1868,7 @@ double Variable::evaluate(char *str, Tree **tree)
 
           char *var = retrieve(word+2);
           if (var == NULL)
-            error->all(FLERR,"Invalid variable evaluation in variable formula");
+            print_var_error(FLERR,"Invalid variable evaluation in variable formula",ivar);
           if (tree) {
             Tree *newtree = new Tree();
             newtree->type = VALUE;
@@ -1858,14 +1884,14 @@ double Variable::evaluate(char *str, Tree **tree)
         } else if (nbracket == 0 && style[ivar] == ATOM) {
 
           if (tree == NULL)
-            error->all(FLERR,
-                       "Atom-style variable in equal-style variable formula");
-	  if (treetype == VECTOR)
-            error->all(FLERR,
-                       "Atom-style variable in vector-style variable formula");
+            print_var_error(FLERR,"Atom-style variable in "
+                            "equal-style variable formula",ivar);
+          if (treetype == VECTOR)
+            print_var_error(FLERR,"Atom-style variable in "
+                            "vector-style variable formula",ivar);
 
           Tree *newtree;
-          evaluate(data[ivar][0],&newtree);
+          evaluate(data[ivar][0],&newtree,ivar);
           treestack[ntreestack++] = newtree;
 
         // v_name = per-atom vector from atomfile-style variable
@@ -1873,11 +1899,11 @@ double Variable::evaluate(char *str, Tree **tree)
         } else if (nbracket == 0 && style[ivar] == ATOMFILE) {
 
           if (tree == NULL)
-            error->all(FLERR,"Atomfile-style variable in "
-                       "equal-style variable formula");
-	  if (treetype == VECTOR)
-            error->all(FLERR,"Atomfile-style variable in "
-                       "vector-style variable formula");
+            print_var_error(FLERR,"Atomfile-style variable in "
+                            "equal-style variable formula",ivar);
+          if (treetype == VECTOR)
+            print_var_error(FLERR,"Atomfile-style variable in "
+                            "vector-style variable formula",ivar);
 
           Tree *newtree = new Tree();
           newtree->type = ATOMARRAY;
@@ -1894,11 +1920,11 @@ double Variable::evaluate(char *str, Tree **tree)
 	} else if (nbracket == 0 && style[ivar] == VECTOR) {
 
           if (tree == NULL)
-            error->all(FLERR,
-                       "Vector-style variable in equal-style variable formula");
+            print_var_error(FLERR,"Vector-style variable in "
+                            "equal-style variable formula",ivar);
           if (treetype == ATOM)
-            error->all(FLERR,
-                       "Vector-style variable in atom-style variable formula");
+            print_var_error(FLERR,"Vector-style variable in "
+                            "atom-style variable formula",ivar);
 
 	  double *vec;
 	  int nvec = compute_vector(ivar,&vec);
@@ -1941,7 +1967,7 @@ double Variable::evaluate(char *str, Tree **tree)
 	  double *vec;
 	  int nvec = compute_vector(ivar,&vec);
 	  if (index <= 0 || index > nvec)
-	    error->all(FLERR,"Invalid index into vector-style variable");
+	    print_var_error(FLERR,"Invalid index into vector-style variable",ivar);
 	  int m = index;   // convert from tagint to int
 
           if (tree) {
@@ -1953,7 +1979,7 @@ double Variable::evaluate(char *str, Tree **tree)
             treestack[ntreestack++] = newtree;
           } else argstack[nargstack++] = vec[m-1];
 
-        } else error->all(FLERR,"Mismatched variable in variable formula");
+        } else print_var_error(FLERR,"Mismatched variable in variable formula",ivar);
 
       // ----------------
       // math/group/special function or atom value/vector or
@@ -1968,17 +1994,21 @@ double Variable::evaluate(char *str, Tree **tree)
 
         if (str[i] == '(') {
           char *contents;
-          i = find_matching_paren(str,i,contents);
+          i = find_matching_paren(str,i,contents,ivar);
           i++;
 
-          if (math_function(word,contents,tree,
-                            treestack,ntreestack,argstack,nargstack));
-          else if (group_function(word,contents,tree,
-                                  treestack,ntreestack,argstack,nargstack));
-          else if (special_function(word,contents,tree,
-                                    treestack,ntreestack,argstack,nargstack));
-          else error->all(FLERR,"Invalid math/group/special function "
-                          "in variable formula");
+          if (math_function(word,contents,tree,treestack,ntreestack,
+                            argstack,nargstack,ivar));
+          else if (group_function(word,contents,tree,treestack,ntreestack,
+                                  argstack,nargstack,ivar));
+          else if (special_function(word,contents,tree,treestack,ntreestack,
+                                    argstack,nargstack,ivar));
+          else {
+            char msg[128];
+            sprintf(msg,"Invalid math/group/special function '%s()'"
+                    "in variable formula", word);
+            print_var_error(FLERR,msg,ivar);
+          }
           delete [] contents;
 
         // ----------------
@@ -1987,8 +2017,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (str[i] == '[') {
           if (domain->box_exist == 0)
-            error->all(FLERR,
-                       "Variable evaluation before simulation box is defined");
+            print_var_error(FLERR,"Variable evaluation before "
+                            "simulation box is defined",ivar);
 
           ptr = &str[i];
           tagint id = int_between_brackets(ptr,1);
@@ -2003,8 +2033,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (is_atom_vector(word)) {
           if (domain->box_exist == 0)
-            error->all(FLERR,
-                       "Variable evaluation before simulation box is defined");
+            print_var_error(FLERR,"Variable evaluation before "
+                            "simulation box is defined",ivar);
 
           atom_vector(word,tree,treestack,ntreestack);
 
@@ -2029,12 +2059,15 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else {
           if (domain->box_exist == 0)
-            error->all(FLERR,
-                       "Variable evaluation before simulation box is defined");
+            print_var_error(FLERR,"Variable evaluation before "
+                            "simulation box is defined",ivar);
 
           int flag = output->thermo->evaluate_keyword(word,&value1);
-          if (flag)
-            error->all(FLERR,"Invalid thermo keyword in variable formula");
+          if (flag) {
+            char msg[128];
+            sprintf(msg,"Invalid thermo keyword '%s' in variable formula",word);
+            print_var_error(FLERR,msg,ivar);
+          }
           if (tree) {
             Tree *newtree = new Tree();
             newtree->type = VALUE;
@@ -2061,7 +2094,7 @@ double Variable::evaluate(char *str, Tree **tree)
       else if (onechar == '^') op = CARAT;
       else if (onechar == '=') {
         if (str[i+1] != '=')
-          error->all(FLERR,"Invalid syntax in variable formula");
+          print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
         op = EQ;
         i++;
       } else if (onechar == '!') {
@@ -2083,13 +2116,13 @@ double Variable::evaluate(char *str, Tree **tree)
         }
       } else if (onechar == '&') {
         if (str[i+1] != '&')
-          error->all(FLERR,"Invalid syntax in variable formula");
+          print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
         op = AND;
         i++;
       } else if (onechar == '|') {
         if (str[i+1] == '|') op = OR;
         else if (str[i+1] == '^') op = XOR;
-        else error->all(FLERR,"Invalid syntax in variable formula");
+        else print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
         i++;
       } else op = DONE;
 
@@ -2104,7 +2137,8 @@ double Variable::evaluate(char *str, Tree **tree)
         continue;
       }
 
-      if (expect == ARG) error->all(FLERR,"Invalid syntax in variable formula");
+      if (expect == ARG)
+        print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
       expect = ARG;
 
       // evaluate stack as deep as possible while respecting precedence
@@ -2140,16 +2174,18 @@ double Variable::evaluate(char *str, Tree **tree)
             argstack[nargstack++] = value1 * value2;
           else if (opprevious == DIVIDE) {
             if (value2 == 0.0)
-              error->all(FLERR,"Divide by 0 in variable formula");
+              print_var_error(FLERR,"Divide by 0 in variable formula",ivar);
             argstack[nargstack++] = value1 / value2;
           } else if (opprevious == MODULO) {
             if (value2 == 0.0)
-              error->all(FLERR,"Modulo 0 in variable formula");
+              print_var_error(FLERR,"Modulo 0 in variable formula",ivar);
             argstack[nargstack++] = fmod(value1,value2);
           } else if (opprevious == CARAT) {
             if (value2 == 0.0)
-              error->all(FLERR,"Power by 0 in variable formula");
-            argstack[nargstack++] = pow(value1,value2);
+              argstack[nargstack++] = 1.0;
+            else if ((value1 == 0.0) && (value2 < 0.0))
+              print_var_error(FLERR,"Invalid power expression in variable formula",ivar);
+            else argstack[nargstack++] = pow(value1,value2);
           } else if (opprevious == UNARY) {
             argstack[nargstack++] = -value2;
           } else if (opprevious == NOT) {
@@ -2195,20 +2231,22 @@ double Variable::evaluate(char *str, Tree **tree)
 
       opstack[nopstack++] = op;
 
-    } else error->all(FLERR,"Invalid syntax in variable formula");
+    } else print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
   }
 
-  if (nopstack) error->all(FLERR,"Invalid syntax in variable formula");
+  if (nopstack) print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
 
   // for atom-style variable, return remaining tree
   // for equal-style variable, return remaining arg
 
   if (tree) {
-    if (ntreestack != 1) error->all(FLERR,"Invalid syntax in variable formula");
+    if (ntreestack != 1)
+      print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
     *tree = treestack[0];
     return 0.0;
   } else {
-    if (nargstack != 1) error->all(FLERR,"Invalid syntax in variable formula");
+    if (nargstack != 1)
+      print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
     return argstack[0];
   }
 }
@@ -3131,7 +3169,7 @@ void Variable::free_tree(Tree *tree)
    return loc or right paren
 ------------------------------------------------------------------------- */
 
-int Variable::find_matching_paren(char *str, int i,char *&contents)
+int Variable::find_matching_paren(char *str, int i, char *&contents, int ivar)
 {
   // istop = matching ')' at same level, allowing for nested parens
 
@@ -3144,7 +3182,7 @@ int Variable::find_matching_paren(char *str, int i,char *&contents)
     else if (str[i] == ')' && ilevel) ilevel--;
     else if (str[i] == ')') break;
   }
-  if (!str[i]) error->all(FLERR,"Invalid syntax in variable formula");
+  if (!str[i]) print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
   int istop = i;
 
   int n = istop - istart - 1;
@@ -3233,7 +3271,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
 
 int Variable::math_function(char *word, char *contents, Tree **tree,
                             Tree **treestack, int &ntreestack,
-                            double *argstack, int &nargstack)
+                            double *argstack, int &nargstack, int ivar)
 {
   // word not a match to any math function
 
@@ -3268,16 +3306,16 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     newtree->first = newtree->second = NULL;
     newtree->nextra = 0;
     Tree *argtree;
-    evaluate(args[0],&argtree);
+    evaluate(args[0],&argtree,ivar);
     newtree->first = argtree;
     if (narg > 1) {
-      evaluate(args[1],&argtree);
+      evaluate(args[1],&argtree,ivar);
       newtree->second = argtree;
       if (narg > 2) {
         newtree->nextra = narg-2;
         newtree->extra = new Tree*[narg-2];
         for (int i = 2; i < narg; i++) {
-          evaluate(args[i],&argtree);
+          evaluate(args[i],&argtree,ivar);
           newtree->extra[i-2] = argtree;
         }
       }
@@ -3285,12 +3323,12 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
     treestack[ntreestack++] = newtree;
 
   } else {
-    value1 = evaluate(args[0],NULL);
+    value1 = evaluate(args[0],NULL,ivar);
     if (narg > 1) {
-      value2 = evaluate(args[1],NULL);
+      value2 = evaluate(args[1],NULL,ivar);
       if (narg > 2) {
         for (int i = 2; i < narg; i++)
-          values[i-2] = evaluate(args[i],NULL);
+          values[i-2] = evaluate(args[i],NULL,ivar);
       }
     }
   }
@@ -3300,112 +3338,113 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   if (strcmp(word,"sqrt") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = SQRT;
     else {
       if (value1 < 0.0)
-        error->all(FLERR,"Sqrt of negative value in variable formula");
+        print_var_error(FLERR,"Sqrt of negative value in "
+                        "variable formula",ivar);
       argstack[nargstack++] = sqrt(value1);
     }
 
   } else if (strcmp(word,"exp") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = EXP;
     else argstack[nargstack++] = exp(value1);
   } else if (strcmp(word,"ln") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LN;
     else {
       if (value1 <= 0.0)
-        error->all(FLERR,"Log of zero/negative value in variable formula");
+        print_var_error(FLERR,"Log of zero/negative value in variable formula",ivar);
       argstack[nargstack++] = log(value1);
     }
   } else if (strcmp(word,"log") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LOG;
     else {
       if (value1 <= 0.0)
-        error->all(FLERR,"Log of zero/negative value in variable formula");
+        print_var_error(FLERR,"Log of zero/negative value in variable formula",ivar);
       argstack[nargstack++] = log10(value1);
     }
   } else if (strcmp(word,"abs") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = ABS;
     else argstack[nargstack++] = fabs(value1);
 
   } else if (strcmp(word,"sin") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = SIN;
     else argstack[nargstack++] = sin(value1);
   } else if (strcmp(word,"cos") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = COS;
     else argstack[nargstack++] = cos(value1);
   } else if (strcmp(word,"tan") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = TAN;
     else argstack[nargstack++] = tan(value1);
 
   } else if (strcmp(word,"asin") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = ASIN;
     else {
       if (value1 < -1.0 || value1 > 1.0)
-        error->all(FLERR,"Arcsin of invalid value in variable formula");
+        print_var_error(FLERR,"Arcsin of invalid value in variable formula",ivar);
       argstack[nargstack++] = asin(value1);
     }
   } else if (strcmp(word,"acos") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = ACOS;
     else {
       if (value1 < -1.0 || value1 > 1.0)
-        error->all(FLERR,"Arccos of invalid value in variable formula");
+        print_var_error(FLERR,"Arccos of invalid value in variable formula",ivar);
       argstack[nargstack++] = acos(value1);
     }
   } else if (strcmp(word,"atan") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = ATAN;
     else argstack[nargstack++] = atan(value1);
   } else if (strcmp(word,"atan2") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = ATAN2;
     else argstack[nargstack++] = atan2(value1,value2);
 
   } else if (strcmp(word,"random") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = RANDOM;
     else {
       if (randomequal == NULL) {
         int seed = static_cast (values[0]);
         if (seed <= 0)
-          error->all(FLERR,"Invalid math function in variable formula");
+          print_var_error(FLERR,"Invalid math function in variable formula",ivar);
         randomequal = new RanMars(lmp,seed);
       }
       argstack[nargstack++] = randomequal->uniform()*(value2-value1) + value1;
     }
   } else if (strcmp(word,"normal") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = NORMAL;
     else {
       if (value2 < 0.0)
-        error->all(FLERR,"Invalid math function in variable formula");
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       if (randomequal == NULL) {
         int seed = static_cast (values[0]);
         if (seed <= 0)
-          error->all(FLERR,"Invalid math function in variable formula");
+          print_var_error(FLERR,"Invalid math function in variable formula",ivar);
         randomequal = new RanMars(lmp,seed);
       }
       argstack[nargstack++] = value1 + value2*randomequal->gaussian();
@@ -3413,27 +3452,27 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"ceil") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = CEIL;
     else argstack[nargstack++] = ceil(value1);
 
   } else if (strcmp(word,"floor") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = FLOOR;
     else argstack[nargstack++] = floor(value1);
 
   } else if (strcmp(word,"round") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = ROUND;
     else argstack[nargstack++] = MYROUND(value1);
 
   } else if (strcmp(word,"ramp") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (update->whichflag == 0)
-      error->all(FLERR,"Cannot use ramp in variable formula between runs");
+      print_var_error(FLERR,"Cannot use ramp in variable formula between runs",ivar);
     if (tree) newtree->type = RAMP;
     else {
       double delta = update->ntimestep - update->beginstep;
@@ -3444,13 +3483,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"stagger") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = STAGGER;
     else {
       int ivalue1 = static_cast (value1);
       int ivalue2 = static_cast (value2);
       if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2)
-        error->all(FLERR,"Invalid math function in variable formula");
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       int lower = update->ntimestep/ivalue1 * ivalue1;
       int delta = update->ntimestep - lower;
       double value;
@@ -3461,14 +3500,14 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"logfreq") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LOGFREQ;
     else {
       int ivalue1 = static_cast (value1);
       int ivalue2 = static_cast (value2);
       int ivalue3 = static_cast (values[0]);
       if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 || ivalue2 >= ivalue3)
-        error->all(FLERR,"Invalid math function in variable formula");
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double value;
       if (update->ntimestep < ivalue1) value = ivalue1;
       else {
@@ -3483,14 +3522,14 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"logfreq2") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = LOGFREQ2;
     else {
       int ivalue1 = static_cast (value1);
       int ivalue2 = static_cast (value2);
       int ivalue3 = static_cast (values[0]);
       if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
-        error->all(FLERR,"Invalid math function in variable formula");
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double value;
       if (update->ntimestep < ivalue1) value = ivalue1;
       else {
@@ -3508,7 +3547,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"stride") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = STRIDE;
     else {
       int ivalue1 = static_cast (value1);
@@ -3528,7 +3567,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"stride2") == 0) {
     if (narg != 6)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (tree) newtree->type = STRIDE2;
     else {
       int ivalue1 = static_cast (value1);
@@ -3566,9 +3605,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"vdisplace") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (update->whichflag == 0)
-      error->all(FLERR,"Cannot use vdisplace in variable formula between runs");
+      print_var_error(FLERR,"Cannot use vdisplace in variable formula between runs",ivar);
     if (tree) newtree->type = VDISPLACE;
     else {
       double delta = update->ntimestep - update->beginstep;
@@ -3578,13 +3617,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"swiggle") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (update->whichflag == 0)
-      error->all(FLERR,"Cannot use swiggle in variable formula between runs");
+      print_var_error(FLERR,"Cannot use swiggle in variable formula between runs",ivar);
     if (tree) newtree->type = CWIGGLE;
     else {
       if (values[0] == 0.0)
-        error->all(FLERR,"Invalid math function in variable formula");
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double delta = update->ntimestep - update->beginstep;
       double omega = 2.0*MY_PI/values[0];
       double value = value1 + value2*sin(omega*delta*update->dt);
@@ -3593,13 +3632,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"cwiggle") == 0) {
     if (narg != 3)
-      error->all(FLERR,"Invalid math function in variable formula");
+      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (update->whichflag == 0)
-      error->all(FLERR,"Cannot use cwiggle in variable formula between runs");
+      print_var_error(FLERR,"Cannot use cwiggle in variable formula between runs",ivar);
     if (tree) newtree->type = CWIGGLE;
     else {
       if (values[0] == 0.0)
-        error->all(FLERR,"Invalid math function in variable formula");
+        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double delta = update->ntimestep - update->beginstep;
       double omega = 2.0*MY_PI/values[0];
       double value = value1 + value2*(1.0-cos(omega*delta*update->dt));
@@ -3629,7 +3668,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
 
 int Variable::group_function(char *word, char *contents, Tree **tree,
                              Tree **treestack, int &ntreestack,
-                             double *argstack, int &nargstack)
+                             double *argstack, int &nargstack, int ivar)
 {
   // word not a match to any group function
 
@@ -3652,7 +3691,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
 
   int igroup = group->find(args[0]);
   if (igroup == -1)
-    error->all(FLERR,"Group ID in variable formula does not exist");
+    print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
 
   // match word to group function
 
@@ -3660,18 +3699,18 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
 
   if (strcmp(word,"count") == 0) {
     if (narg == 1) value = group->count(igroup);
-    else if (narg == 2) value = group->count(igroup,region_function(args[1]));
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else if (narg == 2) value = group->count(igroup,region_function(args[1],ivar));
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"mass") == 0) {
     if (narg == 1) value = group->mass(igroup);
-    else if (narg == 2) value = group->mass(igroup,region_function(args[1]));
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else if (narg == 2) value = group->mass(igroup,region_function(args[1],ivar));
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"charge") == 0) {
     if (narg == 1) value = group->charge(igroup);
-    else if (narg == 2) value = group->charge(igroup,region_function(args[1]));
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else if (narg == 2) value = group->charge(igroup,region_function(args[1],ivar));
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"xcm") == 0) {
     atom->check_mass(FLERR);
@@ -3680,14 +3719,14 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       double masstotal = group->mass(igroup);
       group->xcm(igroup,masstotal,xcm);
     } else if (narg == 3) {
-      int iregion = region_function(args[2]);
+      int iregion = region_function(args[2],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->xcm(igroup,masstotal,xcm,iregion);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"x") == 0) value = xcm[0];
     else if (strcmp(args[1],"y") == 0) value = xcm[1];
     else if (strcmp(args[1],"z") == 0) value = xcm[2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"vcm") == 0) {
     atom->check_mass(FLERR);
@@ -3696,37 +3735,37 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       double masstotal = group->mass(igroup);
       group->vcm(igroup,masstotal,vcm);
     } else if (narg == 3) {
-      int iregion = region_function(args[2]);
+      int iregion = region_function(args[2],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->vcm(igroup,masstotal,vcm,iregion);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"x") == 0) value = vcm[0];
     else if (strcmp(args[1],"y") == 0) value = vcm[1];
     else if (strcmp(args[1],"z") == 0) value = vcm[2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"fcm") == 0) {
     double fcm[3];
     if (narg == 2) group->fcm(igroup,fcm);
-    else if (narg == 3) group->fcm(igroup,fcm,region_function(args[2]));
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else if (narg == 3) group->fcm(igroup,fcm,region_function(args[2],ivar));
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"x") == 0) value = fcm[0];
     else if (strcmp(args[1],"y") == 0) value = fcm[1];
     else if (strcmp(args[1],"z") == 0) value = fcm[2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"bound") == 0) {
     double minmax[6];
     if (narg == 2) group->bounds(igroup,minmax);
-    else if (narg == 3) group->bounds(igroup,minmax,region_function(args[2]));
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else if (narg == 3) group->bounds(igroup,minmax,region_function(args[2],ivar));
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"xmin") == 0) value = minmax[0];
     else if (strcmp(args[1],"xmax") == 0) value = minmax[1];
     else if (strcmp(args[1],"ymin") == 0) value = minmax[2];
     else if (strcmp(args[1],"ymax") == 0) value = minmax[3];
     else if (strcmp(args[1],"zmin") == 0) value = minmax[4];
     else if (strcmp(args[1],"zmax") == 0) value = minmax[5];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"gyration") == 0) {
     atom->check_mass(FLERR);
@@ -3736,16 +3775,16 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       group->xcm(igroup,masstotal,xcm);
       value = group->gyration(igroup,masstotal,xcm);
     } else if (narg == 2) {
-      int iregion = region_function(args[1]);
+      int iregion = region_function(args[1],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->xcm(igroup,masstotal,xcm,iregion);
       value = group->gyration(igroup,masstotal,xcm,iregion);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"ke") == 0) {
     if (narg == 1) value = group->ke(igroup);
-    else if (narg == 2) value = group->ke(igroup,region_function(args[1]));
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else if (narg == 2) value = group->ke(igroup,region_function(args[1],ivar));
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"angmom") == 0) {
     atom->check_mass(FLERR);
@@ -3755,15 +3794,15 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       group->xcm(igroup,masstotal,xcm);
       group->angmom(igroup,xcm,lmom);
     } else if (narg == 3) {
-      int iregion = region_function(args[2]);
+      int iregion = region_function(args[2],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->xcm(igroup,masstotal,xcm,iregion);
       group->angmom(igroup,xcm,lmom,iregion);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"x") == 0) value = lmom[0];
     else if (strcmp(args[1],"y") == 0) value = lmom[1];
     else if (strcmp(args[1],"z") == 0) value = lmom[2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"torque") == 0) {
     atom->check_mass(FLERR);
@@ -3773,15 +3812,15 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       group->xcm(igroup,masstotal,xcm);
       group->torque(igroup,xcm,tq);
     } else if (narg == 3) {
-      int iregion = region_function(args[2]);
+      int iregion = region_function(args[2],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->xcm(igroup,masstotal,xcm,iregion);
       group->torque(igroup,xcm,tq,iregion);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"x") == 0) value = tq[0];
     else if (strcmp(args[1],"y") == 0) value = tq[1];
     else if (strcmp(args[1],"z") == 0) value = tq[2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"inertia") == 0) {
     atom->check_mass(FLERR);
@@ -3791,18 +3830,18 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       group->xcm(igroup,masstotal,xcm);
       group->inertia(igroup,xcm,inertia);
     } else if (narg == 3) {
-      int iregion = region_function(args[2]);
+      int iregion = region_function(args[2],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->xcm(igroup,masstotal,xcm,iregion);
       group->inertia(igroup,xcm,inertia,iregion);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"xx") == 0) value = inertia[0][0];
     else if (strcmp(args[1],"yy") == 0) value = inertia[1][1];
     else if (strcmp(args[1],"zz") == 0) value = inertia[2][2];
     else if (strcmp(args[1],"xy") == 0) value = inertia[0][1];
     else if (strcmp(args[1],"yz") == 0) value = inertia[1][2];
     else if (strcmp(args[1],"xz") == 0) value = inertia[0][2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
 
   } else if (strcmp(word,"omega") == 0) {
     atom->check_mass(FLERR);
@@ -3814,17 +3853,17 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
       group->inertia(igroup,xcm,inertia);
       group->omega(angmom,inertia,omega);
     } else if (narg == 3) {
-      int iregion = region_function(args[2]);
+      int iregion = region_function(args[2],ivar);
       double masstotal = group->mass(igroup,iregion);
       group->xcm(igroup,masstotal,xcm,iregion);
       group->angmom(igroup,xcm,angmom,iregion);
       group->inertia(igroup,xcm,inertia,iregion);
       group->omega(angmom,inertia,omega);
-    } else error->all(FLERR,"Invalid group function in variable formula");
+    } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
     if (strcmp(args[1],"x") == 0) value = omega[0];
     else if (strcmp(args[1],"y") == 0) value = omega[1];
     else if (strcmp(args[1],"z") == 0) value = omega[2];
-    else error->all(FLERR,"Invalid group function in variable formula");
+    else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
   }
 
   // delete stored args
@@ -3847,11 +3886,11 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
 
 /* ---------------------------------------------------------------------- */
 
-int Variable::region_function(char *id)
+int Variable::region_function(char *id, int ivar)
 {
   int iregion = domain->find_region(id);
   if (iregion == -1)
-    error->all(FLERR,"Region ID in variable formula does not exist");
+    print_var_error(FLERR,"Region ID in variable formula does not exist",ivar);
 
   // init region in case sub-regions have been deleted
 
@@ -3873,7 +3912,7 @@ int Variable::region_function(char *id)
 
 int Variable::special_function(char *word, char *contents, Tree **tree,
                                Tree **treestack, int &ntreestack,
-                               double *argstack, int &nargstack)
+                               double *argstack, int &nargstack, int ivar)
 {
   double value,xvalue,sx,sy,sxx,sxy;
 
@@ -3908,7 +3947,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
     else if (strcmp(word,"slope") == 0) method = SLOPE;
 
     if (narg != 1)
-      error->all(FLERR,"Invalid special function in variable formula");
+      print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
     Compute *compute = NULL;
     Fix *fix = NULL;
@@ -3927,14 +3966,17 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       } else index = 0;
 
       int icompute = modify->find_compute(&args[0][2]);
-      if (icompute < 0)
-        error->all(FLERR,"Invalid compute ID in variable formula");
+      if (icompute < 0) {
+        char msg[128];
+        sprintf(msg,"Invalid compute ID '%s' in variable formula",word+2);
+        print_var_error(FLERR,msg,ivar);
+      }
       compute = modify->compute[icompute];
       if (index == 0 && compute->vector_flag) {
         if (update->whichflag == 0) {
           if (compute->invoked_vector != update->ntimestep)
-            error->all(FLERR,
-                       "Compute used in variable between runs is not current");
+            print_var_error(FLERR,"Compute used in variable between runs "
+                            "is not current",ivar);
         } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
           compute->compute_vector();
           compute->invoked_flag |= INVOKED_VECTOR;
@@ -3943,19 +3985,19 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
         nstride = 1;
       } else if (index && compute->array_flag) {
         if (index > compute->size_array_cols)
-          error->all(FLERR,"Variable formula compute array "
-                     "is accessed out-of-range");
+          print_var_error(FLERR,"Variable formula compute array "
+                          "is accessed out-of-range",ivar);
         if (update->whichflag == 0) {
           if (compute->invoked_array != update->ntimestep)
-            error->all(FLERR,
-                       "Compute used in variable between runs is not current");
+            print_var_error(FLERR,"Compute used in variable between runs "
+                            "is not current",ivar);
         } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
           compute->compute_array();
           compute->invoked_flag |= INVOKED_ARRAY;
         }
         nvec = compute->size_array_rows;
         nstride = compute->size_array_cols;
-      } else error->all(FLERR,"Mismatched compute in variable formula");
+      } else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
 
     // argument is fix
 
@@ -3968,22 +4010,22 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       } else index = 0;
 
       int ifix = modify->find_fix(&args[0][2]);
-      if (ifix < 0) error->all(FLERR,"Invalid fix ID in variable formula");
+      if (ifix < 0) print_var_error(FLERR,"Invalid fix ID in variable formula",ivar);
       fix = modify->fix[ifix];
       if (index == 0 && fix->vector_flag) {
         if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-          error->all(FLERR,"Fix in variable not computed at compatible time");
+          print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
         nvec = fix->size_vector;
         nstride = 1;
       } else if (index && fix->array_flag) {
         if (index > fix->size_array_cols)
-          error->all(FLERR,
-                     "Variable formula fix array is accessed out-of-range");
+          print_var_error(FLERR,"Variable formula fix array "
+                          "is accessed out-of-range",ivar);
         if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
-          error->all(FLERR,"Fix in variable not computed at compatible time");
+          print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
         nvec = fix->size_array_rows;
         nstride = fix->size_array_cols;
-      } else error->all(FLERR,"Mismatched fix in variable formula");
+      } else print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
 
     // argument is vector-style variable
 
@@ -3996,21 +4038,21 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       } else index = 0;
 
       if (index) 
-	error->all(FLERR,"Invalid special function in variable formula");
+        print_var_error(FLERR,"Invalid special function in variable formula",ivar);
       ivar = find(&args[0][2]);
       if (ivar < 0) 
-        error->all(FLERR,"Invalid special function in variable formula");
+        print_var_error(FLERR,"Invalid special function in variable formula",ivar);
       if (style[ivar] != VECTOR) 
-	error->all(FLERR,
-                   "Mis-matched special function variable in variable formula");
+        print_var_error(FLERR,"Mis-matched special function variable "
+                        "in variable formula",ivar);
       if (eval_in_progress[ivar]) 
-        error->all(FLERR,"Variable has circular dependency");
+        print_var_error(FLERR,"Variable has circular dependency",ivar);
 
       double *vec;
       nvec = compute_vector(ivar,&vec);
       nstride = 1;
 
-    } else error->all(FLERR,"Invalid special function in variable formula");
+    } else print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
     value = 0.0;
     if (method == SLOPE) sx = sy = sxx = sxy = 0.0;
@@ -4117,13 +4159,13 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"gmask") == 0) {
     if (tree == NULL)
-      error->all(FLERR,"Gmask function in equal-style variable formula");
+      print_var_error(FLERR,"Gmask function in equal-style variable formula",ivar);
     if (narg != 1)
-      error->all(FLERR,"Invalid special function in variable formula");
+      print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
     int igroup = group->find(args[0]);
     if (igroup == -1)
-      error->all(FLERR,"Group ID in variable formula does not exist");
+      print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
 
     Tree *newtree = new Tree();
     newtree->type = GMASK;
@@ -4134,11 +4176,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"rmask") == 0) {
     if (tree == NULL)
-      error->all(FLERR,"Rmask function in equal-style variable formula");
+      print_var_error(FLERR,"Rmask function in equal-style variable formula",ivar);
     if (narg != 1)
-      error->all(FLERR,"Invalid special function in variable formula");
+      print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
-    int iregion = region_function(args[0]);
+    int iregion = region_function(args[0],ivar);
     domain->regions[iregion]->prematch();
 
     Tree *newtree = new Tree();
@@ -4150,14 +4192,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"grmask") == 0) {
     if (tree == NULL)
-      error->all(FLERR,"Grmask function in equal-style variable formula");
+      print_var_error(FLERR,"Grmask function in equal-style variable formula",ivar);
     if (narg != 2)
-      error->all(FLERR,"Invalid special function in variable formula");
+      print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
     int igroup = group->find(args[0]);
     if (igroup == -1)
-      error->all(FLERR,"Group ID in variable formula does not exist");
-    int iregion = region_function(args[1]);
+      print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
+    int iregion = region_function(args[1],ivar);
     domain->regions[iregion]->prematch();
 
     Tree *newtree = new Tree();
@@ -4172,11 +4214,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"next") == 0) {
     if (narg != 1)
-      error->all(FLERR,"Invalid special function in variable formula");
+      print_var_error(FLERR,"Invalid special function in variable formula",ivar);
 
     int ivar = find(args[0]);
     if (ivar < 0)
-      error->all(FLERR,"Variable ID in variable formula does not exist");
+      print_var_error(FLERR,"Variable ID in variable formula does not exist",ivar);
 
     // SCALARFILE has single current value, read next one
     // save value in tree or on argstack
@@ -4201,7 +4243,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
     } else if (style[ivar] == ATOMFILE) {
       if (tree == NULL)
-        error->all(FLERR,"Atomfile variable in equal-style variable formula");
+        print_var_error(FLERR,"Atomfile variable in equal-style variable formula",ivar);
 
       double *result;
       memory->create(result,atom->nlocal,"variable:result");
@@ -4219,11 +4261,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       newtree->nextra = 0;
       treestack[ntreestack++] = newtree;
 
-    } else error->all(FLERR,"Invalid variable style in special function next");
+    } else print_var_error(FLERR,"Invalid variable style in special function next",ivar);
 
   } else if (strcmp(word,"is_active") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid is_active() function in variable formula");
+      print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar);
 
     Info info(lmp);
     value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0;
@@ -4241,7 +4283,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"is_available") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid is_available() function in variable formula");
+      print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar);
 
     Info info(lmp);
     value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0;
@@ -4259,7 +4301,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
   } else if (strcmp(word,"is_defined") == 0) {
     if (narg != 2)
-      error->all(FLERR,"Invalid is_defined() function in variable formula");
+      print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar);
 
     Info info(lmp);
     value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0;
@@ -4546,6 +4588,22 @@ char *Variable::find_next_comma(char *str)
   return NULL;
 }
 
+
+/* ----------------------------------------------------------------------
+   helper routine for printing variable name with error message
+------------------------------------------------------------------------- */
+
+void Variable::print_var_error(const char *srcfile, int lineno,
+                               const char *errmsg, int ivar)
+{
+  if ((ivar >= 0) && (ivar < nvar)) {
+    char msg[128];
+
+    sprintf(msg,"Variable %s: %s",names[ivar],errmsg);
+    error->all(srcfile,lineno,msg);
+  } else error->all(srcfile,lineno,errmsg);
+}
+
 /* ----------------------------------------------------------------------
    debug routine for printing formula tree recursively
 ------------------------------------------------------------------------- */
@@ -4606,7 +4664,7 @@ double Variable::evaluate_boolean(char *str)
       expect = OP;
 
       char *contents;
-      i = find_matching_paren(str,i,contents);
+      i = find_matching_paren(str,i,contents,-1);
       i++;
 
       // evaluate contents and push on stack
diff --git a/src/variable.h b/src/variable.h
index 886dd7b422..428c4edce8 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -97,18 +97,20 @@ class Variable : protected Pointers {
   void remove(int);
   void grow();
   void copy(int, char **, char **);
-  double evaluate(char *, Tree **);
+  double evaluate(char *, Tree **, int);
   double collapse_tree(Tree *);
   double eval_tree(Tree *, int);
   int size_tree_vector(Tree *);
   int compare_tree_vector(int, int);
   void free_tree(Tree *);
-  int find_matching_paren(char *, int, char *&);
-  int math_function(char *, char *, Tree **, Tree **, int &, double *, int &);
-  int group_function(char *, char *, Tree **, Tree **, int &, double *, int &);
-  int region_function(char *);
+  int find_matching_paren(char *, int, char *&, int);
+  int math_function(char *, char *, Tree **, Tree **,
+                    int &, double *, int &, int);
+  int group_function(char *, char *, Tree **, Tree **,
+                     int &, double *, int &, int);
+  int region_function(char *, int);
   int special_function(char *, char *, Tree **, Tree **,
-                       int &, double *, int &);
+                       int &, double *, int &, int);
   void peratom2global(int, char *, double *, int, tagint,
                       Tree **, Tree **, int &, double *, int &);
   int is_atom_vector(char *);
@@ -117,6 +119,7 @@ class Variable : protected Pointers {
   double constant(char *);
   int parse_args(char *, char **);
   char *find_next_comma(char *);
+  void print_var_error(const char *, int, const char *, int);
   void print_tree(Tree *, int);
 };
 
diff --git a/src/verlet.cpp b/src/verlet.cpp
index b242b00722..019f3f2f05 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -90,10 +90,9 @@ void Verlet::setup(int flag)
   if (comm->me == 0 && screen) {
     fprintf(screen,"Setting up Verlet run ...\n");
     if (flag) {
-      fprintf(screen,"  Unit style    : %s\n", update->unit_style);
-      fprintf(screen,"  Current step  : " BIGINT_FORMAT "\n",
-              update->ntimestep);
-      fprintf(screen,"  Time step     : %g\n", update->dt);
+      fprintf(screen,"  Unit style    : %s\n",update->unit_style);
+      fprintf(screen,"  Current step  : " BIGINT_FORMAT "\n",update->ntimestep);
+      fprintf(screen,"  Time step     : %g\n",update->dt);
       timer->print_timeout(screen);
     }
   }
@@ -121,7 +120,8 @@ void Verlet::setup(int flag)
   domain->image_check();
   domain->box_too_small_check();
   modify->setup_pre_neighbor();
-  neighbor->build();
+  neighbor->build(1);
+  modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
   // compute all forces
@@ -182,7 +182,8 @@ void Verlet::setup_minimal(int flag)
     domain->image_check();
     domain->box_too_small_check();
     modify->setup_pre_neighbor();
-    neighbor->build();
+    neighbor->build(1);
+    modify->setup_post_neighbor();
     neighbor->ncalls = 0;
   }
 
@@ -227,6 +228,7 @@ void Verlet::run(int n)
   int n_post_integrate = modify->n_post_integrate;
   int n_pre_exchange = modify->n_pre_exchange;
   int n_pre_neighbor = modify->n_pre_neighbor;
+  int n_post_neighbor = modify->n_post_neighbor;
   int n_pre_force = modify->n_pre_force;
   int n_pre_reverse = modify->n_pre_reverse;
   int n_post_force = modify->n_post_force;
@@ -282,8 +284,12 @@ void Verlet::run(int n)
         modify->pre_neighbor();
         timer->stamp(Timer::MODIFY);
       }
-      neighbor->build();
+      neighbor->build(1);
       timer->stamp(Timer::NEIGH);
+      if (n_post_neighbor) {
+        modify->post_neighbor();
+        timer->stamp(Timer::MODIFY);
+      }
     }
 
     // force computations
diff --git a/src/verlet.h b/src/verlet.h
index 29bd3f16b3..e71932a861 100644
--- a/src/verlet.h
+++ b/src/verlet.h
@@ -29,7 +29,7 @@ class Verlet : public Integrate {
   Verlet(class LAMMPS *, int, char **);
   virtual ~Verlet() {}
   virtual void init();
-  virtual void setup(int flag=1);
+  virtual void setup(int flag);
   virtual void setup_minimal(int);
   virtual void run(int);
   void cleanup();
diff --git a/src/version.h b/src/version.h
index c55566c88a..2ca19eaed7 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "24 Jul 2017"
+#define LAMMPS_VERSION "8 Mar 2018"
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index d4d4f99bf3..0556d647cf 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -23,6 +23,7 @@
 #include "force.h"
 #include "universe.h"
 #include "error.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;
 
diff --git a/src/write_data.cpp b/src/write_data.cpp
index d8b951dd8c..7c8838628e 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -152,8 +152,8 @@ void WriteData::write(char *file)
   if (natoms != atom->natoms && output->thermo->lostflag == ERROR)
     error->all(FLERR,"Atom count is inconsistent, cannot write data file");
 
-  // sum up bond,angle counts
-  // may be different than atom->nbonds,nangles if broken/turned-off
+  // sum up bond,angle,dihedral,improper counts
+  // may be different than atom->nbonds,nangles, etc. if broken/turned-off
 
   if (atom->molecular == 1 && (atom->nbonds || atom->nbondtypes)) {
     nbonds_local = atom->avec->pack_bond(NULL);
@@ -164,6 +164,16 @@ void WriteData::write(char *file)
     MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
   }
 
+  if (atom->molecular == 1 && (atom->ndihedrals || atom->ndihedraltypes)) {
+    ndihedrals_local = atom->avec->pack_dihedral(NULL);
+    MPI_Allreduce(&ndihedrals_local,&ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+
+  if (atom->molecular == 1 && (atom->nimpropers || atom->nimpropertypes)) {
+    nimpropers_local = atom->avec->pack_improper(NULL);
+    MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  }
+
   // open data file
 
   if (me == 0) {
@@ -233,11 +243,11 @@ void WriteData::header()
       fprintf(fp,"%d angle types\n",atom->nangletypes);
     }
     if (atom->ndihedrals || atom->ndihedraltypes) {
-      fprintf(fp,BIGINT_FORMAT " dihedrals\n",atom->ndihedrals);
+      fprintf(fp,BIGINT_FORMAT " dihedrals\n",ndihedrals);
       fprintf(fp,"%d dihedral types\n",atom->ndihedraltypes);
     }
     if (atom->nimpropers || atom->nimpropertypes) {
-      fprintf(fp,BIGINT_FORMAT " impropers\n",atom->nimpropers);
+      fprintf(fp,BIGINT_FORMAT " impropers\n",nimpropers);
       fprintf(fp,"%d improper types\n",atom->nimpropertypes);
     }
   }
diff --git a/src/write_data.h b/src/write_data.h
index 8c19635602..462c78c794 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -38,6 +38,8 @@ class WriteData : protected Pointers {
   FILE *fp;
   bigint nbonds_local,nbonds;
   bigint nangles_local,nangles;
+  bigint ndihedrals_local,ndihedrals;
+  bigint nimpropers_local,nimpropers;
 
   void header();
   void type_arrays();
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 31fca773eb..dcf6c05a14 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -21,6 +21,7 @@
 #include "dump.h"
 #include "dump_image.h"
 #include "atom.h"
+#include "comm.h"
 #include "group.h"
 #include "input.h"
 #include "update.h"
@@ -76,7 +77,7 @@ void WriteDump::command(int narg, char **arg)
   if (strcmp(arg[1],"cfg") == 0)
     ((DumpCFG *) dump)->multifile_override = 1;
 
-  if (update->first_update == 0)
+  if ((update->first_update == 0) && (comm->me == 0))
     error->warning(FLERR,"Calling write_dump before a full system init.");
 
   dump->init();
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index ad6c756558..082e1b873d 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -95,6 +95,7 @@ void WriteRestart::command(int narg, char **arg)
   if ((ptr = strchr(arg[0],'*'))) {
     *ptr = '\0';
     sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
+    *ptr = '*'; // must restore arg[0] so it can be correctly parsed below
   } else strcpy(file,arg[0]);
 
   // check for multiproc output and an MPI-IO filename
diff --git a/tools/ch2lmp/.gitignore b/tools/ch2lmp/.gitignore
new file mode 100644
index 0000000000..e1f48f332d
--- /dev/null
+++ b/tools/ch2lmp/.gitignore
@@ -0,0 +1,5 @@
+*.dump
+*.restart
+*.restart1
+*.restart2
+*.cmap
diff --git a/tools/ch2lmp/example-cmap/1gb1.data b/tools/ch2lmp/example-cmap/1gb1.data
index 73a418fbff..bb4e832e3b 100644
--- a/tools/ch2lmp/example-cmap/1gb1.data
+++ b/tools/ch2lmp/example-cmap/1gb1.data
@@ -1,10 +1,11 @@
-LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct  5 18:08:55 EDT 2016
+LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018
 
         2833  atoms
         2177  bonds
         2209  angles
         2707  dihedrals
          137  impropers
+          54  crossterms
 
           30  atom types
           49  bond types
@@ -969,1618 +970,1618 @@ Atoms # full
      883     122    28    -0.834   -17.1465387178   -10.8944232307   -2.72060258118  # OT
      884     122    27     0.417   -16.3895883905    -10.308540954   -2.72060258118  # HT
      885     122    27     0.417    -17.903489045    -10.308540954   -2.72060258118  # HT
-     886     123    28    -0.834   -17.1465387178    -13.357628393  -0.257397418816  # OT
-     887     123    27     0.417   -16.3895883905   -12.7717461164  -0.257397418816  # HT
-     888     123    27     0.417    -17.903489045   -12.7717461164  -0.257397418816  # HT
-     889     124    28    -0.834   -19.6097438801   -10.8944232307  -0.257397418816  # OT
-     890     124    27     0.417   -18.8527935529    -10.308540954  -0.257397418816  # HT
-     891     124    27     0.417   -20.3666942074    -10.308540954  -0.257397418816  # HT
-     892     125    28    -0.834   -19.6097438801    -13.357628393    2.20580774355  # OT
-     893     125    27     0.417   -18.8527935529   -12.7717461164    2.20580774355  # HT
-     894     125    27     0.417   -20.3666942074   -12.7717461164    2.20580774355  # HT
-     895     126    28    -0.834   -17.1465387178   -10.8944232307    2.20580774355  # OT
-     896     126    27     0.417   -16.3895883905    -10.308540954    2.20580774355  # HT
-     897     126    27     0.417    -17.903489045    -10.308540954    2.20580774355  # HT
-     898     127    28    -0.834   -17.1465387178    -13.357628393    4.66901290592  # OT
-     899     127    27     0.417   -16.3895883905   -12.7717461164    4.66901290592  # HT
-     900     127    27     0.417    -17.903489045   -12.7717461164    4.66901290592  # HT
-     901     128    28    -0.834   -19.6097438801   -10.8944232307    4.66901290592  # OT
-     902     128    27     0.417   -18.8527935529    -10.308540954    4.66901290592  # HT
-     903     128    27     0.417   -20.3666942074    -10.308540954    4.66901290592  # HT
-     904     129    28    -0.834   -19.6097438801    -13.357628393    7.13221806829  # OT
-     905     129    27     0.417   -18.8527935529   -12.7717461164    7.13221806829  # HT
-     906     129    27     0.417   -20.3666942074   -12.7717461164    7.13221806829  # HT
-     907     130    28    -0.834   -17.1465387178   -10.8944232307    7.13221806829  # OT
-     908     130    27     0.417   -16.3895883905    -10.308540954    7.13221806829  # HT
-     909     130    27     0.417    -17.903489045    -10.308540954    7.13221806829  # HT
-     910     131    28    -0.834   -17.1465387178    -13.357628393    9.59542323066  # OT
-     911     131    27     0.417   -16.3895883905   -12.7717461164    9.59542323066  # HT
-     912     131    27     0.417    -17.903489045   -12.7717461164    9.59542323066  # HT
-     913     132    28    -0.834   -19.6097438801   -10.8944232307    9.59542323066  # OT
-     914     132    27     0.417   -18.8527935529    -10.308540954    9.59542323066  # HT
-     915     132    27     0.417   -20.3666942074    -10.308540954    9.59542323066  # HT
-     916     133    28    -0.834   -19.6097438801   -8.43121806829   -12.5734232307  # OT
-     917     133    27     0.417   -18.8527935529   -7.84533579167   -12.5734232307  # HT
-     918     133    27     0.417   -20.3666942074   -7.84533579167   -12.5734232307  # HT
-     919     134    28    -0.834   -17.1465387178   -5.96801290592   -12.5734232307  # OT
-     920     134    27     0.417   -16.3895883905    -5.3821306293   -12.5734232307  # HT
-     921     134    27     0.417    -17.903489045    -5.3821306293   -12.5734232307  # HT
-     922     135    28    -0.834   -17.1465387178   -8.43121806829   -10.1102180683  # OT
-     923     135    27     0.417   -16.3895883905   -7.84533579167   -10.1102180683  # HT
-     924     135    27     0.417    -17.903489045   -7.84533579167   -10.1102180683  # HT
-     925     136    28    -0.834   -19.6097438801   -5.96801290592   -10.1102180683  # OT
-     926     136    27     0.417   -18.8527935529    -5.3821306293   -10.1102180683  # HT
-     927     136    27     0.417   -20.3666942074    -5.3821306293   -10.1102180683  # HT
-     928     137    28    -0.834   -19.6097438801   -8.43121806829   -7.64701290592  # OT
-     929     137    27     0.417   -18.8527935529   -7.84533579167   -7.64701290592  # HT
-     930     137    27     0.417   -20.3666942074   -7.84533579167   -7.64701290592  # HT
-     931     138    28    -0.834   -17.1465387178   -5.96801290592   -7.64701290592  # OT
-     932     138    27     0.417   -16.3895883905    -5.3821306293   -7.64701290592  # HT
-     933     138    27     0.417    -17.903489045    -5.3821306293   -7.64701290592  # HT
-     934     139    28    -0.834   -17.1465387178   -8.43121806829   -5.18380774355  # OT
-     935     139    27     0.417   -16.3895883905   -7.84533579167   -5.18380774355  # HT
-     936     139    27     0.417    -17.903489045   -7.84533579167   -5.18380774355  # HT
-     937     140    28    -0.834   -19.6097438801   -5.96801290592   -5.18380774355  # OT
-     938     140    27     0.417   -18.8527935529    -5.3821306293   -5.18380774355  # HT
-     939     140    27     0.417   -20.3666942074    -5.3821306293   -5.18380774355  # HT
-     940     141    28    -0.834   -19.6097438801   -8.43121806829   -2.72060258118  # OT
-     941     141    27     0.417   -18.8527935529   -7.84533579167   -2.72060258118  # HT
-     942     141    27     0.417   -20.3666942074   -7.84533579167   -2.72060258118  # HT
-     943     142    28    -0.834   -17.1465387178   -5.96801290592   -2.72060258118  # OT
-     944     142    27     0.417   -16.3895883905    -5.3821306293   -2.72060258118  # HT
-     945     142    27     0.417    -17.903489045    -5.3821306293   -2.72060258118  # HT
-     946     143    28    -0.834   -17.1465387178   -8.43121806829  -0.257397418816  # OT
-     947     143    27     0.417   -16.3895883905   -7.84533579167  -0.257397418816  # HT
-     948     143    27     0.417    -17.903489045   -7.84533579167  -0.257397418816  # HT
-     949     144    28    -0.834   -19.6097438801   -5.96801290592  -0.257397418816  # OT
-     950     144    27     0.417   -18.8527935529    -5.3821306293  -0.257397418816  # HT
-     951     144    27     0.417   -20.3666942074    -5.3821306293  -0.257397418816  # HT
-     952     145    28    -0.834   -19.6097438801   -8.43121806829    2.20580774355  # OT
-     953     145    27     0.417   -18.8527935529   -7.84533579167    2.20580774355  # HT
-     954     145    27     0.417   -20.3666942074   -7.84533579167    2.20580774355  # HT
-     955     146    28    -0.834   -17.1465387178   -5.96801290592    2.20580774355  # OT
-     956     146    27     0.417   -16.3895883905    -5.3821306293    2.20580774355  # HT
-     957     146    27     0.417    -17.903489045    -5.3821306293    2.20580774355  # HT
-     958     147    28    -0.834   -17.1465387178   -8.43121806829    4.66901290592  # OT
-     959     147    27     0.417   -16.3895883905   -7.84533579167    4.66901290592  # HT
-     960     147    27     0.417    -17.903489045   -7.84533579167    4.66901290592  # HT
-     961     148    28    -0.834   -19.6097438801   -5.96801290592    4.66901290592  # OT
-     962     148    27     0.417   -18.8527935529    -5.3821306293    4.66901290592  # HT
-     963     148    27     0.417   -20.3666942074    -5.3821306293    4.66901290592  # HT
-     964     149    28    -0.834   -19.6097438801   -8.43121806829    7.13221806829  # OT
-     965     149    27     0.417   -18.8527935529   -7.84533579167    7.13221806829  # HT
-     966     149    27     0.417   -20.3666942074   -7.84533579167    7.13221806829  # HT
-     967     150    28    -0.834   -17.1465387178   -5.96801290592    7.13221806829  # OT
-     968     150    27     0.417   -16.3895883905    -5.3821306293    7.13221806829  # HT
-     969     150    27     0.417    -17.903489045    -5.3821306293    7.13221806829  # HT
-     970     151    28    -0.834   -17.1465387178   -8.43121806829    9.59542323066  # OT
-     971     151    27     0.417   -16.3895883905   -7.84533579167    9.59542323066  # HT
-     972     151    27     0.417    -17.903489045   -7.84533579167    9.59542323066  # HT
-     973     152    28    -0.834   -19.6097438801   -5.96801290592    9.59542323066  # OT
-     974     152    27     0.417   -18.8527935529    -5.3821306293    9.59542323066  # HT
-     975     152    27     0.417   -20.3666942074    -5.3821306293    9.59542323066  # HT
-     976     153    28    -0.834   -19.6097438801   -3.50480774355   -12.5734232307  # OT
-     977     153    27     0.417   -18.8527935529   -2.91892546693   -12.5734232307  # HT
-     978     153    27     0.417   -20.3666942074   -2.91892546693   -12.5734232307  # HT
-     979     154    28    -0.834   -17.1465387178   -1.04160258118   -12.5734232307  # OT
-     980     154    27     0.417   -16.3895883905  -0.455720304566   -12.5734232307  # HT
-     981     154    27     0.417    -17.903489045  -0.455720304566   -12.5734232307  # HT
-     982     155    28    -0.834   -17.1465387178   -3.50480774355   -10.1102180683  # OT
-     983     155    27     0.417   -16.3895883905   -2.91892546693   -10.1102180683  # HT
-     984     155    27     0.417    -17.903489045   -2.91892546693   -10.1102180683  # HT
-     985     156    28    -0.834   -19.6097438801   -1.04160258118   -10.1102180683  # OT
-     986     156    27     0.417   -18.8527935529  -0.455720304566   -10.1102180683  # HT
-     987     156    27     0.417   -20.3666942074  -0.455720304566   -10.1102180683  # HT
-     988     157    28    -0.834   -19.6097438801   -3.50480774355   -7.64701290592  # OT
-     989     157    27     0.417   -18.8527935529   -2.91892546693   -7.64701290592  # HT
-     990     157    27     0.417   -20.3666942074   -2.91892546693   -7.64701290592  # HT
-     991     158    28    -0.834   -17.1465387178   -1.04160258118   -7.64701290592  # OT
-     992     158    27     0.417   -16.3895883905  -0.455720304566   -7.64701290592  # HT
-     993     158    27     0.417    -17.903489045  -0.455720304566   -7.64701290592  # HT
-     994     159    28    -0.834   -17.1465387178   -3.50480774355   -5.18380774355  # OT
-     995     159    27     0.417   -16.3895883905   -2.91892546693   -5.18380774355  # HT
-     996     159    27     0.417    -17.903489045   -2.91892546693   -5.18380774355  # HT
-     997     160    28    -0.834   -19.6097438801   -1.04160258118   -5.18380774355  # OT
-     998     160    27     0.417   -18.8527935529  -0.455720304566   -5.18380774355  # HT
-     999     160    27     0.417   -20.3666942074  -0.455720304566   -5.18380774355  # HT
-    1000     161    28    -0.834   -19.6097438801   -3.50480774355   -2.72060258118  # OT
-    1001     161    27     0.417   -18.8527935529   -2.91892546693   -2.72060258118  # HT
-    1002     161    27     0.417   -20.3666942074   -2.91892546693   -2.72060258118  # HT
-    1003     162    28    -0.834   -17.1465387178   -1.04160258118   -2.72060258118  # OT
-    1004     162    27     0.417   -16.3895883905  -0.455720304566   -2.72060258118  # HT
-    1005     162    27     0.417    -17.903489045  -0.455720304566   -2.72060258118  # HT
-    1006     163    28    -0.834   -17.1465387178   -3.50480774355  -0.257397418816  # OT
-    1007     163    27     0.417   -16.3895883905   -2.91892546693  -0.257397418816  # HT
-    1008     163    27     0.417    -17.903489045   -2.91892546693  -0.257397418816  # HT
-    1009     164    28    -0.834   -19.6097438801   -3.50480774355    2.20580774355  # OT
-    1010     164    27     0.417   -18.8527935529   -2.91892546693    2.20580774355  # HT
-    1011     164    27     0.417   -20.3666942074   -2.91892546693    2.20580774355  # HT
-    1012     165    28    -0.834   -17.1465387178   -3.50480774355    4.66901290592  # OT
-    1013     165    27     0.417   -16.3895883905   -2.91892546693    4.66901290592  # HT
-    1014     165    27     0.417    -17.903489045   -2.91892546693    4.66901290592  # HT
-    1015     166    28    -0.834   -19.6097438801   -1.04160258118    4.66901290592  # OT
-    1016     166    27     0.417   -18.8527935529  -0.455720304566    4.66901290592  # HT
-    1017     166    27     0.417   -20.3666942074  -0.455720304566    4.66901290592  # HT
-    1018     167    28    -0.834   -19.6097438801   -3.50480774355    7.13221806829  # OT
-    1019     167    27     0.417   -18.8527935529   -2.91892546693    7.13221806829  # HT
-    1020     167    27     0.417   -20.3666942074   -2.91892546693    7.13221806829  # HT
-    1021     168    28    -0.834   -17.1465387178   -1.04160258118    7.13221806829  # OT
-    1022     168    27     0.417   -16.3895883905  -0.455720304566    7.13221806829  # HT
-    1023     168    27     0.417    -17.903489045  -0.455720304566    7.13221806829  # HT
-    1024     169    28    -0.834   -17.1465387178   -3.50480774355    9.59542323066  # OT
-    1025     169    27     0.417   -16.3895883905   -2.91892546693    9.59542323066  # HT
-    1026     169    27     0.417    -17.903489045   -2.91892546693    9.59542323066  # HT
-    1027     170    28    -0.834   -19.6097438801   -1.04160258118    9.59542323066  # OT
-    1028     170    27     0.417   -18.8527935529  -0.455720304566    9.59542323066  # HT
-    1029     170    27     0.417   -20.3666942074  -0.455720304566    9.59542323066  # HT
-    1030     171    28    -0.834   -19.6097438801    1.42160258118   -12.5734232307  # OT
-    1031     171    27     0.417   -18.8527935529     2.0074848578   -12.5734232307  # HT
-    1032     171    27     0.417   -20.3666942074     2.0074848578   -12.5734232307  # HT
-    1033     172    28    -0.834   -17.1465387178    3.88480774355   -12.5734232307  # OT
-    1034     172    27     0.417   -16.3895883905    4.47069002017   -12.5734232307  # HT
-    1035     172    27     0.417    -17.903489045    4.47069002017   -12.5734232307  # HT
-    1036     173    28    -0.834   -17.1465387178    1.42160258118   -10.1102180683  # OT
-    1037     173    27     0.417   -16.3895883905     2.0074848578   -10.1102180683  # HT
-    1038     173    27     0.417    -17.903489045     2.0074848578   -10.1102180683  # HT
-    1039     174    28    -0.834   -19.6097438801    3.88480774355   -10.1102180683  # OT
-    1040     174    27     0.417   -18.8527935529    4.47069002017   -10.1102180683  # HT
-    1041     174    27     0.417   -20.3666942074    4.47069002017   -10.1102180683  # HT
-    1042     175    28    -0.834   -19.6097438801    1.42160258118   -7.64701290592  # OT
-    1043     175    27     0.417   -18.8527935529     2.0074848578   -7.64701290592  # HT
-    1044     175    27     0.417   -20.3666942074     2.0074848578   -7.64701290592  # HT
-    1045     176    28    -0.834   -17.1465387178    3.88480774355   -7.64701290592  # OT
-    1046     176    27     0.417   -16.3895883905    4.47069002017   -7.64701290592  # HT
-    1047     176    27     0.417    -17.903489045    4.47069002017   -7.64701290592  # HT
-    1048     177    28    -0.834   -17.1465387178    1.42160258118   -5.18380774355  # OT
-    1049     177    27     0.417   -16.3895883905     2.0074848578   -5.18380774355  # HT
-    1050     177    27     0.417    -17.903489045     2.0074848578   -5.18380774355  # HT
-    1051     178    28    -0.834   -19.6097438801    3.88480774355   -5.18380774355  # OT
-    1052     178    27     0.417   -18.8527935529    4.47069002017   -5.18380774355  # HT
-    1053     178    27     0.417   -20.3666942074    4.47069002017   -5.18380774355  # HT
-    1054     179    28    -0.834   -19.6097438801    1.42160258118   -2.72060258118  # OT
-    1055     179    27     0.417   -18.8527935529     2.0074848578   -2.72060258118  # HT
-    1056     179    27     0.417   -20.3666942074     2.0074848578   -2.72060258118  # HT
-    1057     180    28    -0.834   -17.1465387178    3.88480774355   -2.72060258118  # OT
-    1058     180    27     0.417   -16.3895883905    4.47069002017   -2.72060258118  # HT
-    1059     180    27     0.417    -17.903489045    4.47069002017   -2.72060258118  # HT
-    1060     181    28    -0.834   -19.6097438801    3.88480774355  -0.257397418816  # OT
-    1061     181    27     0.417   -18.8527935529    4.47069002017  -0.257397418816  # HT
-    1062     181    27     0.417   -20.3666942074    4.47069002017  -0.257397418816  # HT
-    1063     182    28    -0.834   -17.1465387178    3.88480774355    2.20580774355  # OT
-    1064     182    27     0.417   -16.3895883905    4.47069002017    2.20580774355  # HT
-    1065     182    27     0.417    -17.903489045    4.47069002017    2.20580774355  # HT
-    1066     183    28    -0.834   -17.1465387178    1.42160258118    4.66901290592  # OT
-    1067     183    27     0.417   -16.3895883905     2.0074848578    4.66901290592  # HT
-    1068     183    27     0.417    -17.903489045     2.0074848578    4.66901290592  # HT
-    1069     184    28    -0.834   -19.6097438801    3.88480774355    4.66901290592  # OT
-    1070     184    27     0.417   -18.8527935529    4.47069002017    4.66901290592  # HT
-    1071     184    27     0.417   -20.3666942074    4.47069002017    4.66901290592  # HT
-    1072     185    28    -0.834   -19.6097438801    1.42160258118    7.13221806829  # OT
-    1073     185    27     0.417   -18.8527935529     2.0074848578    7.13221806829  # HT
-    1074     185    27     0.417   -20.3666942074     2.0074848578    7.13221806829  # HT
-    1075     186    28    -0.834   -17.1465387178    3.88480774355    7.13221806829  # OT
-    1076     186    27     0.417   -16.3895883905    4.47069002017    7.13221806829  # HT
-    1077     186    27     0.417    -17.903489045    4.47069002017    7.13221806829  # HT
-    1078     187    28    -0.834   -17.1465387178    1.42160258118    9.59542323066  # OT
-    1079     187    27     0.417   -16.3895883905     2.0074848578    9.59542323066  # HT
-    1080     187    27     0.417    -17.903489045     2.0074848578    9.59542323066  # HT
-    1081     188    28    -0.834   -19.6097438801    3.88480774355    9.59542323066  # OT
-    1082     188    27     0.417   -18.8527935529    4.47069002017    9.59542323066  # HT
-    1083     188    27     0.417   -20.3666942074    4.47069002017    9.59542323066  # HT
-    1084     189    28    -0.834   -19.6097438801    6.34801290592   -12.5734232307  # OT
-    1085     189    27     0.417   -18.8527935529    6.93389518254   -12.5734232307  # HT
-    1086     189    27     0.417   -20.3666942074    6.93389518254   -12.5734232307  # HT
-    1087     190    28    -0.834   -17.1465387178    8.81121806829   -12.5734232307  # OT
-    1088     190    27     0.417   -16.3895883905    9.39710034491   -12.5734232307  # HT
-    1089     190    27     0.417    -17.903489045    9.39710034491   -12.5734232307  # HT
-    1090     191    28    -0.834   -17.1465387178    6.34801290592   -10.1102180683  # OT
-    1091     191    27     0.417   -16.3895883905    6.93389518254   -10.1102180683  # HT
-    1092     191    27     0.417    -17.903489045    6.93389518254   -10.1102180683  # HT
-    1093     192    28    -0.834   -19.6097438801    8.81121806829   -10.1102180683  # OT
-    1094     192    27     0.417   -18.8527935529    9.39710034491   -10.1102180683  # HT
-    1095     192    27     0.417   -20.3666942074    9.39710034491   -10.1102180683  # HT
-    1096     193    28    -0.834   -19.6097438801    6.34801290592   -7.64701290592  # OT
-    1097     193    27     0.417   -18.8527935529    6.93389518254   -7.64701290592  # HT
-    1098     193    27     0.417   -20.3666942074    6.93389518254   -7.64701290592  # HT
-    1099     194    28    -0.834   -17.1465387178    8.81121806829   -7.64701290592  # OT
-    1100     194    27     0.417   -16.3895883905    9.39710034491   -7.64701290592  # HT
-    1101     194    27     0.417    -17.903489045    9.39710034491   -7.64701290592  # HT
-    1102     195    28    -0.834   -17.1465387178    6.34801290592   -5.18380774355  # OT
-    1103     195    27     0.417   -16.3895883905    6.93389518254   -5.18380774355  # HT
-    1104     195    27     0.417    -17.903489045    6.93389518254   -5.18380774355  # HT
-    1105     196    28    -0.834   -19.6097438801    8.81121806829   -5.18380774355  # OT
-    1106     196    27     0.417   -18.8527935529    9.39710034491   -5.18380774355  # HT
-    1107     196    27     0.417   -20.3666942074    9.39710034491   -5.18380774355  # HT
-    1108     197    28    -0.834   -19.6097438801    6.34801290592   -2.72060258118  # OT
-    1109     197    27     0.417   -18.8527935529    6.93389518254   -2.72060258118  # HT
-    1110     197    27     0.417   -20.3666942074    6.93389518254   -2.72060258118  # HT
-    1111     198    28    -0.834   -19.6097438801    8.81121806829  -0.257397418816  # OT
-    1112     198    27     0.417   -18.8527935529    9.39710034491  -0.257397418816  # HT
-    1113     198    27     0.417   -20.3666942074    9.39710034491  -0.257397418816  # HT
-    1114     199    28    -0.834   -19.6097438801    6.34801290592    2.20580774355  # OT
-    1115     199    27     0.417   -18.8527935529    6.93389518254    2.20580774355  # HT
-    1116     199    27     0.417   -20.3666942074    6.93389518254    2.20580774355  # HT
-    1117     200    28    -0.834   -17.1465387178    8.81121806829    2.20580774355  # OT
-    1118     200    27     0.417   -16.3895883905    9.39710034491    2.20580774355  # HT
-    1119     200    27     0.417    -17.903489045    9.39710034491    2.20580774355  # HT
-    1120     201    28    -0.834   -17.1465387178    6.34801290592    4.66901290592  # OT
-    1121     201    27     0.417   -16.3895883905    6.93389518254    4.66901290592  # HT
-    1122     201    27     0.417    -17.903489045    6.93389518254    4.66901290592  # HT
-    1123     202    28    -0.834   -19.6097438801    8.81121806829    4.66901290592  # OT
-    1124     202    27     0.417   -18.8527935529    9.39710034491    4.66901290592  # HT
-    1125     202    27     0.417   -20.3666942074    9.39710034491    4.66901290592  # HT
-    1126     203    28    -0.834   -19.6097438801    6.34801290592    7.13221806829  # OT
-    1127     203    27     0.417   -18.8527935529    6.93389518254    7.13221806829  # HT
-    1128     203    27     0.417   -20.3666942074    6.93389518254    7.13221806829  # HT
-    1129     204    28    -0.834   -17.1465387178    8.81121806829    7.13221806829  # OT
-    1130     204    27     0.417   -16.3895883905    9.39710034491    7.13221806829  # HT
-    1131     204    27     0.417    -17.903489045    9.39710034491    7.13221806829  # HT
-    1132     205    28    -0.834   -17.1465387178    6.34801290592    9.59542323066  # OT
-    1133     205    27     0.417   -16.3895883905    6.93389518254    9.59542323066  # HT
-    1134     205    27     0.417    -17.903489045    6.93389518254    9.59542323066  # HT
-    1135     206    28    -0.834   -19.6097438801    8.81121806829    9.59542323066  # OT
-    1136     206    27     0.417   -18.8527935529    9.39710034491    9.59542323066  # HT
-    1137     206    27     0.417   -20.3666942074    9.39710034491    9.59542323066  # HT
-    1138     207    28    -0.834   -19.6097438801    11.2744232307   -12.5734232307  # OT
-    1139     207    27     0.417   -18.8527935529    11.8603055073   -12.5734232307  # HT
-    1140     207    27     0.417   -20.3666942074    11.8603055073   -12.5734232307  # HT
-    1141     208    28    -0.834   -17.1465387178     13.737628393   -12.5734232307  # OT
-    1142     208    27     0.417   -16.3895883905    14.3235106696   -12.5734232307  # HT
-    1143     208    27     0.417    -17.903489045    14.3235106696   -12.5734232307  # HT
-    1144     209    28    -0.834   -17.1465387178    11.2744232307   -10.1102180683  # OT
-    1145     209    27     0.417   -16.3895883905    11.8603055073   -10.1102180683  # HT
-    1146     209    27     0.417    -17.903489045    11.8603055073   -10.1102180683  # HT
-    1147     210    28    -0.834   -19.6097438801     13.737628393   -10.1102180683  # OT
-    1148     210    27     0.417   -18.8527935529    14.3235106696   -10.1102180683  # HT
-    1149     210    27     0.417   -20.3666942074    14.3235106696   -10.1102180683  # HT
-    1150     211    28    -0.834   -19.6097438801    11.2744232307   -7.64701290592  # OT
-    1151     211    27     0.417   -18.8527935529    11.8603055073   -7.64701290592  # HT
-    1152     211    27     0.417   -20.3666942074    11.8603055073   -7.64701290592  # HT
-    1153     212    28    -0.834   -17.1465387178     13.737628393   -7.64701290592  # OT
-    1154     212    27     0.417   -16.3895883905    14.3235106696   -7.64701290592  # HT
-    1155     212    27     0.417    -17.903489045    14.3235106696   -7.64701290592  # HT
-    1156     213    28    -0.834   -17.1465387178    11.2744232307   -5.18380774355  # OT
-    1157     213    27     0.417   -16.3895883905    11.8603055073   -5.18380774355  # HT
-    1158     213    27     0.417    -17.903489045    11.8603055073   -5.18380774355  # HT
-    1159     214    28    -0.834   -19.6097438801     13.737628393   -5.18380774355  # OT
-    1160     214    27     0.417   -18.8527935529    14.3235106696   -5.18380774355  # HT
-    1161     214    27     0.417   -20.3666942074    14.3235106696   -5.18380774355  # HT
-    1162     215    28    -0.834   -19.6097438801    11.2744232307   -2.72060258118  # OT
-    1163     215    27     0.417   -18.8527935529    11.8603055073   -2.72060258118  # HT
-    1164     215    27     0.417   -20.3666942074    11.8603055073   -2.72060258118  # HT
-    1165     216    28    -0.834   -17.1465387178     13.737628393   -2.72060258118  # OT
-    1166     216    27     0.417   -16.3895883905    14.3235106696   -2.72060258118  # HT
-    1167     216    27     0.417    -17.903489045    14.3235106696   -2.72060258118  # HT
-    1168     217    28    -0.834   -17.1465387178    11.2744232307  -0.257397418816  # OT
-    1169     217    27     0.417   -16.3895883905    11.8603055073  -0.257397418816  # HT
-    1170     217    27     0.417    -17.903489045    11.8603055073  -0.257397418816  # HT
-    1171     218    28    -0.834   -19.6097438801     13.737628393  -0.257397418816  # OT
-    1172     218    27     0.417   -18.8527935529    14.3235106696  -0.257397418816  # HT
-    1173     218    27     0.417   -20.3666942074    14.3235106696  -0.257397418816  # HT
-    1174     219    28    -0.834   -19.6097438801    11.2744232307    2.20580774355  # OT
-    1175     219    27     0.417   -18.8527935529    11.8603055073    2.20580774355  # HT
-    1176     219    27     0.417   -20.3666942074    11.8603055073    2.20580774355  # HT
-    1177     220    28    -0.834   -17.1465387178     13.737628393    2.20580774355  # OT
-    1178     220    27     0.417   -16.3895883905    14.3235106696    2.20580774355  # HT
-    1179     220    27     0.417    -17.903489045    14.3235106696    2.20580774355  # HT
-    1180     221    28    -0.834   -17.1465387178    11.2744232307    4.66901290592  # OT
-    1181     221    27     0.417   -16.3895883905    11.8603055073    4.66901290592  # HT
-    1182     221    27     0.417    -17.903489045    11.8603055073    4.66901290592  # HT
-    1183     222    28    -0.834   -19.6097438801     13.737628393    4.66901290592  # OT
-    1184     222    27     0.417   -18.8527935529    14.3235106696    4.66901290592  # HT
-    1185     222    27     0.417   -20.3666942074    14.3235106696    4.66901290592  # HT
-    1186     223    28    -0.834   -19.6097438801    11.2744232307    7.13221806829  # OT
-    1187     223    27     0.417   -18.8527935529    11.8603055073    7.13221806829  # HT
-    1188     223    27     0.417   -20.3666942074    11.8603055073    7.13221806829  # HT
-    1189     224    28    -0.834   -17.1465387178     13.737628393    7.13221806829  # OT
-    1190     224    27     0.417   -16.3895883905    14.3235106696    7.13221806829  # HT
-    1191     224    27     0.417    -17.903489045    14.3235106696    7.13221806829  # HT
-    1192     225    28    -0.834   -17.1465387178    11.2744232307    9.59542323066  # OT
-    1193     225    27     0.417   -16.3895883905    11.8603055073    9.59542323066  # HT
-    1194     225    27     0.417    -17.903489045    11.8603055073    9.59542323066  # HT
-    1195     226    28    -0.834   -19.6097438801     13.737628393    9.59542323066  # OT
-    1196     226    27     0.417   -18.8527935529    14.3235106696    9.59542323066  # HT
-    1197     226    27     0.417   -20.3666942074    14.3235106696    9.59542323066  # HT
-    1198     227    28    -0.834   -14.6833335554    -13.357628393   -12.5734232307  # OT
-    1199     227    27     0.417   -13.9263832281   -12.7717461164   -12.5734232307  # HT
-    1200     227    27     0.417   -15.4402838827   -12.7717461164   -12.5734232307  # HT
-    1201     228    28    -0.834    -12.220128393   -10.8944232307   -12.5734232307  # OT
-    1202     228    27     0.417   -11.4631780658    -10.308540954   -12.5734232307  # HT
-    1203     228    27     0.417   -12.9770787203    -10.308540954   -12.5734232307  # HT
-    1204     229    28    -0.834    -12.220128393    -13.357628393   -10.1102180683  # OT
-    1205     229    27     0.417   -11.4631780658   -12.7717461164   -10.1102180683  # HT
-    1206     229    27     0.417   -12.9770787203   -12.7717461164   -10.1102180683  # HT
-    1207     230    28    -0.834   -14.6833335554   -10.8944232307   -10.1102180683  # OT
-    1208     230    27     0.417   -13.9263832281    -10.308540954   -10.1102180683  # HT
-    1209     230    27     0.417   -15.4402838827    -10.308540954   -10.1102180683  # HT
-    1210     231    28    -0.834   -14.6833335554    -13.357628393   -7.64701290592  # OT
-    1211     231    27     0.417   -13.9263832281   -12.7717461164   -7.64701290592  # HT
-    1212     231    27     0.417   -15.4402838827   -12.7717461164   -7.64701290592  # HT
-    1213     232    28    -0.834    -12.220128393   -10.8944232307   -7.64701290592  # OT
-    1214     232    27     0.417   -11.4631780658    -10.308540954   -7.64701290592  # HT
-    1215     232    27     0.417   -12.9770787203    -10.308540954   -7.64701290592  # HT
-    1216     233    28    -0.834    -12.220128393    -13.357628393   -5.18380774355  # OT
-    1217     233    27     0.417   -11.4631780658   -12.7717461164   -5.18380774355  # HT
-    1218     233    27     0.417   -12.9770787203   -12.7717461164   -5.18380774355  # HT
-    1219     234    28    -0.834   -14.6833335554   -10.8944232307   -5.18380774355  # OT
-    1220     234    27     0.417   -13.9263832281    -10.308540954   -5.18380774355  # HT
-    1221     234    27     0.417   -15.4402838827    -10.308540954   -5.18380774355  # HT
-    1222     235    28    -0.834   -14.6833335554    -13.357628393   -2.72060258118  # OT
-    1223     235    27     0.417   -13.9263832281   -12.7717461164   -2.72060258118  # HT
-    1224     235    27     0.417   -15.4402838827   -12.7717461164   -2.72060258118  # HT
-    1225     236    28    -0.834   -14.6833335554   -10.8944232307  -0.257397418816  # OT
-    1226     236    27     0.417   -13.9263832281    -10.308540954  -0.257397418816  # HT
-    1227     236    27     0.417   -15.4402838827    -10.308540954  -0.257397418816  # HT
-    1228     237    28    -0.834   -14.6833335554    -13.357628393    2.20580774355  # OT
-    1229     237    27     0.417   -13.9263832281   -12.7717461164    2.20580774355  # HT
-    1230     237    27     0.417   -15.4402838827   -12.7717461164    2.20580774355  # HT
-    1231     238    28    -0.834    -12.220128393    -13.357628393    4.66901290592  # OT
-    1232     238    27     0.417   -11.4631780658   -12.7717461164    4.66901290592  # HT
-    1233     238    27     0.417   -12.9770787203   -12.7717461164    4.66901290592  # HT
-    1234     239    28    -0.834   -14.6833335554   -10.8944232307    4.66901290592  # OT
-    1235     239    27     0.417   -13.9263832281    -10.308540954    4.66901290592  # HT
-    1236     239    27     0.417   -15.4402838827    -10.308540954    4.66901290592  # HT
-    1237     240    28    -0.834   -14.6833335554    -13.357628393    7.13221806829  # OT
-    1238     240    27     0.417   -13.9263832281   -12.7717461164    7.13221806829  # HT
-    1239     240    27     0.417   -15.4402838827   -12.7717461164    7.13221806829  # HT
-    1240     241    28    -0.834    -12.220128393   -10.8944232307    7.13221806829  # OT
-    1241     241    27     0.417   -11.4631780658    -10.308540954    7.13221806829  # HT
-    1242     241    27     0.417   -12.9770787203    -10.308540954    7.13221806829  # HT
-    1243     242    28    -0.834    -12.220128393    -13.357628393    9.59542323066  # OT
-    1244     242    27     0.417   -11.4631780658   -12.7717461164    9.59542323066  # HT
-    1245     242    27     0.417   -12.9770787203   -12.7717461164    9.59542323066  # HT
-    1246     243    28    -0.834   -14.6833335554   -10.8944232307    9.59542323066  # OT
-    1247     243    27     0.417   -13.9263832281    -10.308540954    9.59542323066  # HT
-    1248     243    27     0.417   -15.4402838827    -10.308540954    9.59542323066  # HT
-    1249     244    28    -0.834   -14.6833335554   -8.43121806829   -12.5734232307  # OT
-    1250     244    27     0.417   -13.9263832281   -7.84533579167   -12.5734232307  # HT
-    1251     244    27     0.417   -15.4402838827   -7.84533579167   -12.5734232307  # HT
-    1252     245    28    -0.834    -12.220128393   -5.96801290592   -12.5734232307  # OT
-    1253     245    27     0.417   -11.4631780658    -5.3821306293   -12.5734232307  # HT
-    1254     245    27     0.417   -12.9770787203    -5.3821306293   -12.5734232307  # HT
-    1255     246    28    -0.834    -12.220128393   -8.43121806829   -10.1102180683  # OT
-    1256     246    27     0.417   -11.4631780658   -7.84533579167   -10.1102180683  # HT
-    1257     246    27     0.417   -12.9770787203   -7.84533579167   -10.1102180683  # HT
-    1258     247    28    -0.834   -14.6833335554   -5.96801290592   -10.1102180683  # OT
-    1259     247    27     0.417   -13.9263832281    -5.3821306293   -10.1102180683  # HT
-    1260     247    27     0.417   -15.4402838827    -5.3821306293   -10.1102180683  # HT
-    1261     248    28    -0.834   -14.6833335554   -8.43121806829   -7.64701290592  # OT
-    1262     248    27     0.417   -13.9263832281   -7.84533579167   -7.64701290592  # HT
-    1263     248    27     0.417   -15.4402838827   -7.84533579167   -7.64701290592  # HT
-    1264     249    28    -0.834   -14.6833335554   -8.43121806829   -2.72060258118  # OT
-    1265     249    27     0.417   -13.9263832281   -7.84533579167   -2.72060258118  # HT
-    1266     249    27     0.417   -15.4402838827   -7.84533579167   -2.72060258118  # HT
-    1267     250    28    -0.834   -14.6833335554   -8.43121806829    7.13221806829  # OT
-    1268     250    27     0.417   -13.9263832281   -7.84533579167    7.13221806829  # HT
-    1269     250    27     0.417   -15.4402838827   -7.84533579167    7.13221806829  # HT
-    1270     251    28    -0.834    -12.220128393   -5.96801290592    7.13221806829  # OT
-    1271     251    27     0.417   -11.4631780658    -5.3821306293    7.13221806829  # HT
-    1272     251    27     0.417   -12.9770787203    -5.3821306293    7.13221806829  # HT
-    1273     252    28    -0.834    -12.220128393   -8.43121806829    9.59542323066  # OT
-    1274     252    27     0.417   -11.4631780658   -7.84533579167    9.59542323066  # HT
-    1275     252    27     0.417   -12.9770787203   -7.84533579167    9.59542323066  # HT
-    1276     253    28    -0.834   -14.6833335554   -5.96801290592    9.59542323066  # OT
-    1277     253    27     0.417   -13.9263832281    -5.3821306293    9.59542323066  # HT
-    1278     253    27     0.417   -15.4402838827    -5.3821306293    9.59542323066  # HT
-    1279     254    28    -0.834   -14.6833335554   -3.50480774355   -12.5734232307  # OT
-    1280     254    27     0.417   -13.9263832281   -2.91892546693   -12.5734232307  # HT
-    1281     254    27     0.417   -15.4402838827   -2.91892546693   -12.5734232307  # HT
-    1282     255    28    -0.834    -12.220128393   -1.04160258118   -12.5734232307  # OT
-    1283     255    27     0.417   -11.4631780658  -0.455720304566   -12.5734232307  # HT
-    1284     255    27     0.417   -12.9770787203  -0.455720304566   -12.5734232307  # HT
-    1285     256    28    -0.834    -12.220128393   -3.50480774355   -10.1102180683  # OT
-    1286     256    27     0.417   -11.4631780658   -2.91892546693   -10.1102180683  # HT
-    1287     256    27     0.417   -12.9770787203   -2.91892546693   -10.1102180683  # HT
-    1288     257    28    -0.834   -14.6833335554   -1.04160258118   -10.1102180683  # OT
-    1289     257    27     0.417   -13.9263832281  -0.455720304566   -10.1102180683  # HT
-    1290     257    27     0.417   -15.4402838827  -0.455720304566   -10.1102180683  # HT
-    1291     258    28    -0.834   -14.6833335554   -3.50480774355   -7.64701290592  # OT
-    1292     258    27     0.417   -13.9263832281   -2.91892546693   -7.64701290592  # HT
-    1293     258    27     0.417   -15.4402838827   -2.91892546693   -7.64701290592  # HT
-    1294     259    28    -0.834    -12.220128393   -1.04160258118   -7.64701290592  # OT
-    1295     259    27     0.417   -11.4631780658  -0.455720304566   -7.64701290592  # HT
-    1296     259    27     0.417   -12.9770787203  -0.455720304566   -7.64701290592  # HT
-    1297     260    28    -0.834   -14.6833335554   -1.04160258118   -5.18380774355  # OT
-    1298     260    27     0.417   -13.9263832281  -0.455720304566   -5.18380774355  # HT
-    1299     260    27     0.417   -15.4402838827  -0.455720304566   -5.18380774355  # HT
-    1300     261    28    -0.834   -14.6833335554   -3.50480774355   -2.72060258118  # OT
-    1301     261    27     0.417   -13.9263832281   -2.91892546693   -2.72060258118  # HT
-    1302     261    27     0.417   -15.4402838827   -2.91892546693   -2.72060258118  # HT
-    1303     262    28    -0.834   -14.6833335554   -3.50480774355    7.13221806829  # OT
-    1304     262    27     0.417   -13.9263832281   -2.91892546693    7.13221806829  # HT
-    1305     262    27     0.417   -15.4402838827   -2.91892546693    7.13221806829  # HT
-    1306     263    28    -0.834    -12.220128393   -3.50480774355    9.59542323066  # OT
-    1307     263    27     0.417   -11.4631780658   -2.91892546693    9.59542323066  # HT
-    1308     263    27     0.417   -12.9770787203   -2.91892546693    9.59542323066  # HT
-    1309     264    28    -0.834   -14.6833335554   -1.04160258118    9.59542323066  # OT
-    1310     264    27     0.417   -13.9263832281  -0.455720304566    9.59542323066  # HT
-    1311     264    27     0.417   -15.4402838827  -0.455720304566    9.59542323066  # HT
-    1312     265    28    -0.834   -14.6833335554    1.42160258118   -12.5734232307  # OT
-    1313     265    27     0.417   -13.9263832281     2.0074848578   -12.5734232307  # HT
-    1314     265    27     0.417   -15.4402838827     2.0074848578   -12.5734232307  # HT
-    1315     266    28    -0.834    -12.220128393    3.88480774355   -12.5734232307  # OT
-    1316     266    27     0.417   -11.4631780658    4.47069002017   -12.5734232307  # HT
-    1317     266    27     0.417   -12.9770787203    4.47069002017   -12.5734232307  # HT
-    1318     267    28    -0.834    -12.220128393    1.42160258118   -10.1102180683  # OT
-    1319     267    27     0.417   -11.4631780658     2.0074848578   -10.1102180683  # HT
-    1320     267    27     0.417   -12.9770787203     2.0074848578   -10.1102180683  # HT
-    1321     268    28    -0.834   -14.6833335554    3.88480774355   -10.1102180683  # OT
-    1322     268    27     0.417   -13.9263832281    4.47069002017   -10.1102180683  # HT
-    1323     268    27     0.417   -15.4402838827    4.47069002017   -10.1102180683  # HT
-    1324     269    28    -0.834   -14.6833335554    1.42160258118   -7.64701290592  # OT
-    1325     269    27     0.417   -13.9263832281     2.0074848578   -7.64701290592  # HT
-    1326     269    27     0.417   -15.4402838827     2.0074848578   -7.64701290592  # HT
-    1327     270    28    -0.834   -14.6833335554    1.42160258118    7.13221806829  # OT
-    1328     270    27     0.417   -13.9263832281     2.0074848578    7.13221806829  # HT
-    1329     270    27     0.417   -15.4402838827     2.0074848578    7.13221806829  # HT
-    1330     271    28    -0.834   -14.6833335554    6.34801290592   -12.5734232307  # OT
-    1331     271    27     0.417   -13.9263832281    6.93389518254   -12.5734232307  # HT
-    1332     271    27     0.417   -15.4402838827    6.93389518254   -12.5734232307  # HT
-    1333     272    28    -0.834    -12.220128393    8.81121806829   -12.5734232307  # OT
-    1334     272    27     0.417   -11.4631780658    9.39710034491   -12.5734232307  # HT
-    1335     272    27     0.417   -12.9770787203    9.39710034491   -12.5734232307  # HT
-    1336     273    28    -0.834    -12.220128393    6.34801290592   -10.1102180683  # OT
-    1337     273    27     0.417   -11.4631780658    6.93389518254   -10.1102180683  # HT
-    1338     273    27     0.417   -12.9770787203    6.93389518254   -10.1102180683  # HT
-    1339     274    28    -0.834   -14.6833335554    8.81121806829   -10.1102180683  # OT
-    1340     274    27     0.417   -13.9263832281    9.39710034491   -10.1102180683  # HT
-    1341     274    27     0.417   -15.4402838827    9.39710034491   -10.1102180683  # HT
-    1342     275    28    -0.834   -14.6833335554    6.34801290592   -7.64701290592  # OT
-    1343     275    27     0.417   -13.9263832281    6.93389518254   -7.64701290592  # HT
-    1344     275    27     0.417   -15.4402838827    6.93389518254   -7.64701290592  # HT
-    1345     276    28    -0.834    -12.220128393    8.81121806829   -7.64701290592  # OT
-    1346     276    27     0.417   -11.4631780658    9.39710034491   -7.64701290592  # HT
-    1347     276    27     0.417   -12.9770787203    9.39710034491   -7.64701290592  # HT
-    1348     277    28    -0.834    -12.220128393    6.34801290592    4.66901290592  # OT
-    1349     277    27     0.417   -11.4631780658    6.93389518254    4.66901290592  # HT
-    1350     277    27     0.417   -12.9770787203    6.93389518254    4.66901290592  # HT
-    1351     278    28    -0.834   -14.6833335554    8.81121806829    4.66901290592  # OT
-    1352     278    27     0.417   -13.9263832281    9.39710034491    4.66901290592  # HT
-    1353     278    27     0.417   -15.4402838827    9.39710034491    4.66901290592  # HT
-    1354     279    28    -0.834   -14.6833335554    6.34801290592    7.13221806829  # OT
-    1355     279    27     0.417   -13.9263832281    6.93389518254    7.13221806829  # HT
-    1356     279    27     0.417   -15.4402838827    6.93389518254    7.13221806829  # HT
-    1357     280    28    -0.834    -12.220128393    8.81121806829    7.13221806829  # OT
-    1358     280    27     0.417   -11.4631780658    9.39710034491    7.13221806829  # HT
-    1359     280    27     0.417   -12.9770787203    9.39710034491    7.13221806829  # HT
-    1360     281    28    -0.834   -14.6833335554    8.81121806829    9.59542323066  # OT
-    1361     281    27     0.417   -13.9263832281    9.39710034491    9.59542323066  # HT
-    1362     281    27     0.417   -15.4402838827    9.39710034491    9.59542323066  # HT
-    1363     282    28    -0.834   -14.6833335554    11.2744232307   -12.5734232307  # OT
-    1364     282    27     0.417   -13.9263832281    11.8603055073   -12.5734232307  # HT
-    1365     282    27     0.417   -15.4402838827    11.8603055073   -12.5734232307  # HT
-    1366     283    28    -0.834    -12.220128393     13.737628393   -12.5734232307  # OT
-    1367     283    27     0.417   -11.4631780658    14.3235106696   -12.5734232307  # HT
-    1368     283    27     0.417   -12.9770787203    14.3235106696   -12.5734232307  # HT
-    1369     284    28    -0.834    -12.220128393    11.2744232307   -10.1102180683  # OT
-    1370     284    27     0.417   -11.4631780658    11.8603055073   -10.1102180683  # HT
-    1371     284    27     0.417   -12.9770787203    11.8603055073   -10.1102180683  # HT
-    1372     285    28    -0.834   -14.6833335554     13.737628393   -10.1102180683  # OT
-    1373     285    27     0.417   -13.9263832281    14.3235106696   -10.1102180683  # HT
-    1374     285    27     0.417   -15.4402838827    14.3235106696   -10.1102180683  # HT
-    1375     286    28    -0.834   -14.6833335554    11.2744232307   -7.64701290592  # OT
-    1376     286    27     0.417   -13.9263832281    11.8603055073   -7.64701290592  # HT
-    1377     286    27     0.417   -15.4402838827    11.8603055073   -7.64701290592  # HT
-    1378     287    28    -0.834    -12.220128393     13.737628393   -7.64701290592  # OT
-    1379     287    27     0.417   -11.4631780658    14.3235106696   -7.64701290592  # HT
-    1380     287    27     0.417   -12.9770787203    14.3235106696   -7.64701290592  # HT
-    1381     288    28    -0.834    -12.220128393    11.2744232307   -5.18380774355  # OT
-    1382     288    27     0.417   -11.4631780658    11.8603055073   -5.18380774355  # HT
-    1383     288    27     0.417   -12.9770787203    11.8603055073   -5.18380774355  # HT
-    1384     289    28    -0.834   -14.6833335554     13.737628393   -5.18380774355  # OT
-    1385     289    27     0.417   -13.9263832281    14.3235106696   -5.18380774355  # HT
-    1386     289    27     0.417   -15.4402838827    14.3235106696   -5.18380774355  # HT
-    1387     290    28    -0.834   -14.6833335554    11.2744232307   -2.72060258118  # OT
-    1388     290    27     0.417   -13.9263832281    11.8603055073   -2.72060258118  # HT
-    1389     290    27     0.417   -15.4402838827    11.8603055073   -2.72060258118  # HT
-    1390     291    28    -0.834    -12.220128393     13.737628393   -2.72060258118  # OT
-    1391     291    27     0.417   -11.4631780658    14.3235106696   -2.72060258118  # HT
-    1392     291    27     0.417   -12.9770787203    14.3235106696   -2.72060258118  # HT
-    1393     292    28    -0.834    -12.220128393    11.2744232307  -0.257397418816  # OT
-    1394     292    27     0.417   -11.4631780658    11.8603055073  -0.257397418816  # HT
-    1395     292    27     0.417   -12.9770787203    11.8603055073  -0.257397418816  # HT
-    1396     293    28    -0.834   -14.6833335554     13.737628393  -0.257397418816  # OT
-    1397     293    27     0.417   -13.9263832281    14.3235106696  -0.257397418816  # HT
-    1398     293    27     0.417   -15.4402838827    14.3235106696  -0.257397418816  # HT
-    1399     294    28    -0.834   -14.6833335554    11.2744232307    2.20580774355  # OT
-    1400     294    27     0.417   -13.9263832281    11.8603055073    2.20580774355  # HT
-    1401     294    27     0.417   -15.4402838827    11.8603055073    2.20580774355  # HT
-    1402     295    28    -0.834    -12.220128393     13.737628393    2.20580774355  # OT
-    1403     295    27     0.417   -11.4631780658    14.3235106696    2.20580774355  # HT
-    1404     295    27     0.417   -12.9770787203    14.3235106696    2.20580774355  # HT
-    1405     296    28    -0.834    -12.220128393    11.2744232307    4.66901290592  # OT
-    1406     296    27     0.417   -11.4631780658    11.8603055073    4.66901290592  # HT
-    1407     296    27     0.417   -12.9770787203    11.8603055073    4.66901290592  # HT
-    1408     297    28    -0.834   -14.6833335554     13.737628393    4.66901290592  # OT
-    1409     297    27     0.417   -13.9263832281    14.3235106696    4.66901290592  # HT
-    1410     297    27     0.417   -15.4402838827    14.3235106696    4.66901290592  # HT
-    1411     298    28    -0.834   -14.6833335554    11.2744232307    7.13221806829  # OT
-    1412     298    27     0.417   -13.9263832281    11.8603055073    7.13221806829  # HT
-    1413     298    27     0.417   -15.4402838827    11.8603055073    7.13221806829  # HT
-    1414     299    28    -0.834    -12.220128393     13.737628393    7.13221806829  # OT
-    1415     299    27     0.417   -11.4631780658    14.3235106696    7.13221806829  # HT
-    1416     299    27     0.417   -12.9770787203    14.3235106696    7.13221806829  # HT
-    1417     300    28    -0.834    -12.220128393    11.2744232307    9.59542323066  # OT
-    1418     300    27     0.417   -11.4631780658    11.8603055073    9.59542323066  # HT
-    1419     300    27     0.417   -12.9770787203    11.8603055073    9.59542323066  # HT
-    1420     301    28    -0.834   -14.6833335554     13.737628393    9.59542323066  # OT
-    1421     301    27     0.417   -13.9263832281    14.3235106696    9.59542323066  # HT
-    1422     301    27     0.417   -15.4402838827    14.3235106696    9.59542323066  # HT
-    1423     302    28    -0.834   -9.75692323066    -13.357628393   -12.5734232307  # OT
-    1424     302    27     0.417    -8.9999729034   -12.7717461164   -12.5734232307  # HT
-    1425     302    27     0.417   -10.5138735579   -12.7717461164   -12.5734232307  # HT
-    1426     303    28    -0.834   -7.29371806829   -10.8944232307   -12.5734232307  # OT
-    1427     303    27     0.417   -6.53676774103    -10.308540954   -12.5734232307  # HT
-    1428     303    27     0.417   -8.05066839555    -10.308540954   -12.5734232307  # HT
-    1429     304    28    -0.834   -7.29371806829    -13.357628393   -10.1102180683  # OT
-    1430     304    27     0.417   -6.53676774103   -12.7717461164   -10.1102180683  # HT
-    1431     304    27     0.417   -8.05066839555   -12.7717461164   -10.1102180683  # HT
-    1432     305    28    -0.834   -9.75692323066   -10.8944232307   -10.1102180683  # OT
-    1433     305    27     0.417    -8.9999729034    -10.308540954   -10.1102180683  # HT
-    1434     305    27     0.417   -10.5138735579    -10.308540954   -10.1102180683  # HT
-    1435     306    28    -0.834   -9.75692323066    -13.357628393   -7.64701290592  # OT
-    1436     306    27     0.417    -8.9999729034   -12.7717461164   -7.64701290592  # HT
-    1437     306    27     0.417   -10.5138735579   -12.7717461164   -7.64701290592  # HT
-    1438     307    28    -0.834   -7.29371806829    -13.357628393    4.66901290592  # OT
-    1439     307    27     0.417   -6.53676774103   -12.7717461164    4.66901290592  # HT
-    1440     307    27     0.417   -8.05066839555   -12.7717461164    4.66901290592  # HT
-    1441     308    28    -0.834   -9.75692323066   -10.8944232307    4.66901290592  # OT
-    1442     308    27     0.417    -8.9999729034    -10.308540954    4.66901290592  # HT
-    1443     308    27     0.417   -10.5138735579    -10.308540954    4.66901290592  # HT
-    1444     309    28    -0.834   -9.75692323066    -13.357628393    7.13221806829  # OT
-    1445     309    27     0.417    -8.9999729034   -12.7717461164    7.13221806829  # HT
-    1446     309    27     0.417   -10.5138735579   -12.7717461164    7.13221806829  # HT
-    1447     310    28    -0.834   -7.29371806829   -10.8944232307    7.13221806829  # OT
-    1448     310    27     0.417   -6.53676774103    -10.308540954    7.13221806829  # HT
-    1449     310    27     0.417   -8.05066839555    -10.308540954    7.13221806829  # HT
-    1450     311    28    -0.834   -7.29371806829    -13.357628393    9.59542323066  # OT
-    1451     311    27     0.417   -6.53676774103   -12.7717461164    9.59542323066  # HT
-    1452     311    27     0.417   -8.05066839555   -12.7717461164    9.59542323066  # HT
-    1453     312    28    -0.834   -9.75692323066   -10.8944232307    9.59542323066  # OT
-    1454     312    27     0.417    -8.9999729034    -10.308540954    9.59542323066  # HT
-    1455     312    27     0.417   -10.5138735579    -10.308540954    9.59542323066  # HT
-    1456     313    28    -0.834   -9.75692323066   -8.43121806829   -12.5734232307  # OT
-    1457     313    27     0.417    -8.9999729034   -7.84533579167   -12.5734232307  # HT
-    1458     313    27     0.417   -10.5138735579   -7.84533579167   -12.5734232307  # HT
-    1459     314    28    -0.834   -7.29371806829   -5.96801290592   -12.5734232307  # OT
-    1460     314    27     0.417   -6.53676774103    -5.3821306293   -12.5734232307  # HT
-    1461     314    27     0.417   -8.05066839555    -5.3821306293   -12.5734232307  # HT
-    1462     315    28    -0.834   -7.29371806829   -8.43121806829   -10.1102180683  # OT
-    1463     315    27     0.417   -6.53676774103   -7.84533579167   -10.1102180683  # HT
-    1464     315    27     0.417   -8.05066839555   -7.84533579167   -10.1102180683  # HT
-    1465     316    28    -0.834   -9.75692323066   -5.96801290592   -10.1102180683  # OT
-    1466     316    27     0.417    -8.9999729034    -5.3821306293   -10.1102180683  # HT
-    1467     316    27     0.417   -10.5138735579    -5.3821306293   -10.1102180683  # HT
-    1468     317    28    -0.834   -7.29371806829   -8.43121806829    4.66901290592  # OT
-    1469     317    27     0.417   -6.53676774103   -7.84533579167    4.66901290592  # HT
-    1470     317    27     0.417   -8.05066839555   -7.84533579167    4.66901290592  # HT
-    1471     318    28    -0.834   -9.75692323066   -8.43121806829    7.13221806829  # OT
-    1472     318    27     0.417    -8.9999729034   -7.84533579167    7.13221806829  # HT
-    1473     318    27     0.417   -10.5138735579   -7.84533579167    7.13221806829  # HT
-    1474     319    28    -0.834   -7.29371806829   -5.96801290592    7.13221806829  # OT
-    1475     319    27     0.417   -6.53676774103    -5.3821306293    7.13221806829  # HT
-    1476     319    27     0.417   -8.05066839555    -5.3821306293    7.13221806829  # HT
-    1477     320    28    -0.834   -7.29371806829   -8.43121806829    9.59542323066  # OT
-    1478     320    27     0.417   -6.53676774103   -7.84533579167    9.59542323066  # HT
-    1479     320    27     0.417   -8.05066839555   -7.84533579167    9.59542323066  # HT
-    1480     321    28    -0.834   -9.75692323066   -5.96801290592    9.59542323066  # OT
-    1481     321    27     0.417    -8.9999729034    -5.3821306293    9.59542323066  # HT
-    1482     321    27     0.417   -10.5138735579    -5.3821306293    9.59542323066  # HT
-    1483     322    28    -0.834   -9.75692323066   -3.50480774355   -12.5734232307  # OT
-    1484     322    27     0.417    -8.9999729034   -2.91892546693   -12.5734232307  # HT
-    1485     322    27     0.417   -10.5138735579   -2.91892546693   -12.5734232307  # HT
-    1486     323    28    -0.834   -7.29371806829   -1.04160258118   -12.5734232307  # OT
-    1487     323    27     0.417   -6.53676774103  -0.455720304566   -12.5734232307  # HT
-    1488     323    27     0.417   -8.05066839555  -0.455720304566   -12.5734232307  # HT
-    1489     324    28    -0.834   -7.29371806829   -3.50480774355   -10.1102180683  # OT
-    1490     324    27     0.417   -6.53676774103   -2.91892546693   -10.1102180683  # HT
-    1491     324    27     0.417   -8.05066839555   -2.91892546693   -10.1102180683  # HT
-    1492     325    28    -0.834   -9.75692323066   -1.04160258118   -10.1102180683  # OT
-    1493     325    27     0.417    -8.9999729034  -0.455720304566   -10.1102180683  # HT
-    1494     325    27     0.417   -10.5138735579  -0.455720304566   -10.1102180683  # HT
-    1495     326    28    -0.834   -9.75692323066    1.42160258118   -12.5734232307  # OT
-    1496     326    27     0.417    -8.9999729034     2.0074848578   -12.5734232307  # HT
-    1497     326    27     0.417   -10.5138735579     2.0074848578   -12.5734232307  # HT
-    1498     327    28    -0.834   -7.29371806829    3.88480774355   -12.5734232307  # OT
-    1499     327    27     0.417   -6.53676774103    4.47069002017   -12.5734232307  # HT
-    1500     327    27     0.417   -8.05066839555    4.47069002017   -12.5734232307  # HT
-    1501     328    28    -0.834   -7.29371806829    1.42160258118   -10.1102180683  # OT
-    1502     328    27     0.417   -6.53676774103     2.0074848578   -10.1102180683  # HT
-    1503     328    27     0.417   -8.05066839555     2.0074848578   -10.1102180683  # HT
-    1504     329    28    -0.834   -9.75692323066    3.88480774355   -10.1102180683  # OT
-    1505     329    27     0.417    -8.9999729034    4.47069002017   -10.1102180683  # HT
-    1506     329    27     0.417   -10.5138735579    4.47069002017   -10.1102180683  # HT
-    1507     330    28    -0.834   -9.75692323066    6.34801290592   -12.5734232307  # OT
-    1508     330    27     0.417    -8.9999729034    6.93389518254   -12.5734232307  # HT
-    1509     330    27     0.417   -10.5138735579    6.93389518254   -12.5734232307  # HT
-    1510     331    28    -0.834   -7.29371806829    8.81121806829   -12.5734232307  # OT
-    1511     331    27     0.417   -6.53676774103    9.39710034491   -12.5734232307  # HT
-    1512     331    27     0.417   -8.05066839555    9.39710034491   -12.5734232307  # HT
-    1513     332    28    -0.834   -9.75692323066    8.81121806829   -10.1102180683  # OT
-    1514     332    27     0.417    -8.9999729034    9.39710034491   -10.1102180683  # HT
-    1515     332    27     0.417   -10.5138735579    9.39710034491   -10.1102180683  # HT
-    1516     333    28    -0.834   -9.75692323066    8.81121806829    4.66901290592  # OT
-    1517     333    27     0.417    -8.9999729034    9.39710034491    4.66901290592  # HT
-    1518     333    27     0.417   -10.5138735579    9.39710034491    4.66901290592  # HT
-    1519     334    28    -0.834   -7.29371806829    8.81121806829    7.13221806829  # OT
-    1520     334    27     0.417   -6.53676774103    9.39710034491    7.13221806829  # HT
-    1521     334    27     0.417   -8.05066839555    9.39710034491    7.13221806829  # HT
-    1522     335    28    -0.834   -7.29371806829    6.34801290592    9.59542323066  # OT
-    1523     335    27     0.417   -6.53676774103    6.93389518254    9.59542323066  # HT
-    1524     335    27     0.417   -8.05066839555    6.93389518254    9.59542323066  # HT
-    1525     336    28    -0.834   -9.75692323066    8.81121806829    9.59542323066  # OT
-    1526     336    27     0.417    -8.9999729034    9.39710034491    9.59542323066  # HT
-    1527     336    27     0.417   -10.5138735579    9.39710034491    9.59542323066  # HT
-    1528     337    30         1   -9.75692323066    11.2744232307   -12.5734232307  # SOD
-    1529     338    28    -0.834   -7.29371806829     13.737628393   -12.5734232307  # OT
-    1530     338    27     0.417   -6.53676774103    14.3235106696   -12.5734232307  # HT
-    1531     338    27     0.417   -8.05066839555    14.3235106696   -12.5734232307  # HT
-    1532     339    28    -0.834   -7.29371806829    11.2744232307   -10.1102180683  # OT
-    1533     339    27     0.417   -6.53676774103    11.8603055073   -10.1102180683  # HT
-    1534     339    27     0.417   -8.05066839555    11.8603055073   -10.1102180683  # HT
-    1535     340    28    -0.834   -9.75692323066     13.737628393   -10.1102180683  # OT
-    1536     340    27     0.417    -8.9999729034    14.3235106696   -10.1102180683  # HT
-    1537     340    27     0.417   -10.5138735579    14.3235106696   -10.1102180683  # HT
-    1538     341    28    -0.834   -9.75692323066    11.2744232307   -7.64701290592  # OT
-    1539     341    27     0.417    -8.9999729034    11.8603055073   -7.64701290592  # HT
-    1540     341    27     0.417   -10.5138735579    11.8603055073   -7.64701290592  # HT
-    1541     342    28    -0.834   -9.75692323066     13.737628393   -5.18380774355  # OT
-    1542     342    27     0.417    -8.9999729034    14.3235106696   -5.18380774355  # HT
-    1543     342    27     0.417   -10.5138735579    14.3235106696   -5.18380774355  # HT
-    1544     343    28    -0.834   -7.29371806829     13.737628393   -2.72060258118  # OT
-    1545     343    27     0.417   -6.53676774103    14.3235106696   -2.72060258118  # HT
-    1546     343    27     0.417   -8.05066839555    14.3235106696   -2.72060258118  # HT
-    1547     344    28    -0.834   -9.75692323066     13.737628393  -0.257397418816  # OT
-    1548     344    27     0.417    -8.9999729034    14.3235106696  -0.257397418816  # HT
-    1549     344    27     0.417   -10.5138735579    14.3235106696  -0.257397418816  # HT
-    1550     345    28    -0.834   -9.75692323066    11.2744232307    2.20580774355  # OT
-    1551     345    27     0.417    -8.9999729034    11.8603055073    2.20580774355  # HT
-    1552     345    27     0.417   -10.5138735579    11.8603055073    2.20580774355  # HT
-    1553     346    28    -0.834   -7.29371806829     13.737628393    2.20580774355  # OT
-    1554     346    27     0.417   -6.53676774103    14.3235106696    2.20580774355  # HT
-    1555     346    27     0.417   -8.05066839555    14.3235106696    2.20580774355  # HT
-    1556     347    28    -0.834   -7.29371806829    11.2744232307    4.66901290592  # OT
-    1557     347    27     0.417   -6.53676774103    11.8603055073    4.66901290592  # HT
-    1558     347    27     0.417   -8.05066839555    11.8603055073    4.66901290592  # HT
-    1559     348    28    -0.834   -9.75692323066     13.737628393    4.66901290592  # OT
-    1560     348    27     0.417    -8.9999729034    14.3235106696    4.66901290592  # HT
-    1561     348    27     0.417   -10.5138735579    14.3235106696    4.66901290592  # HT
-    1562     349    28    -0.834   -9.75692323066    11.2744232307    7.13221806829  # OT
-    1563     349    27     0.417    -8.9999729034    11.8603055073    7.13221806829  # HT
-    1564     349    27     0.417   -10.5138735579    11.8603055073    7.13221806829  # HT
-    1565     350    28    -0.834   -7.29371806829     13.737628393    7.13221806829  # OT
-    1566     350    27     0.417   -6.53676774103    14.3235106696    7.13221806829  # HT
-    1567     350    27     0.417   -8.05066839555    14.3235106696    7.13221806829  # HT
-    1568     351    28    -0.834   -7.29371806829    11.2744232307    9.59542323066  # OT
-    1569     351    27     0.417   -6.53676774103    11.8603055073    9.59542323066  # HT
-    1570     351    27     0.417   -8.05066839555    11.8603055073    9.59542323066  # HT
-    1571     352    28    -0.834   -9.75692323066     13.737628393    9.59542323066  # OT
-    1572     352    27     0.417    -8.9999729034    14.3235106696    9.59542323066  # HT
-    1573     352    27     0.417   -10.5138735579    14.3235106696    9.59542323066  # HT
-    1574     353    28    -0.834   -4.83051290592    -13.357628393   -12.5734232307  # OT
-    1575     353    27     0.417   -4.07356257866   -12.7717461164   -12.5734232307  # HT
-    1576     353    27     0.417   -5.58746323319   -12.7717461164   -12.5734232307  # HT
-    1577     354    28    -0.834   -2.36730774355   -10.8944232307   -12.5734232307  # OT
-    1578     354    27     0.417   -1.61035741629    -10.308540954   -12.5734232307  # HT
-    1579     354    27     0.417   -3.12425807082    -10.308540954   -12.5734232307  # HT
-    1580     355    28    -0.834   -2.36730774355    -13.357628393   -10.1102180683  # OT
-    1581     355    27     0.417   -1.61035741629   -12.7717461164   -10.1102180683  # HT
-    1582     355    27     0.417   -3.12425807082   -12.7717461164   -10.1102180683  # HT
-    1583     356    28    -0.834   -4.83051290592   -10.8944232307   -10.1102180683  # OT
-    1584     356    27     0.417   -4.07356257866    -10.308540954   -10.1102180683  # HT
-    1585     356    27     0.417   -5.58746323319    -10.308540954   -10.1102180683  # HT
-    1586     357    28    -0.834   -4.83051290592    -13.357628393   -7.64701290592  # OT
-    1587     357    27     0.417   -4.07356257866   -12.7717461164   -7.64701290592  # HT
-    1588     357    27     0.417   -5.58746323319   -12.7717461164   -7.64701290592  # HT
-    1589     358    28    -0.834   -2.36730774355   -10.8944232307   -7.64701290592  # OT
-    1590     358    27     0.417   -1.61035741629    -10.308540954   -7.64701290592  # HT
-    1591     358    27     0.417   -3.12425807082    -10.308540954   -7.64701290592  # HT
-    1592     359    28    -0.834   -2.36730774355    -13.357628393   -5.18380774355  # OT
-    1593     359    27     0.417   -1.61035741629   -12.7717461164   -5.18380774355  # HT
-    1594     359    27     0.417   -3.12425807082   -12.7717461164   -5.18380774355  # HT
-    1595     360    28    -0.834   -2.36730774355    -13.357628393  -0.257397418816  # OT
-    1596     360    27     0.417   -1.61035741629   -12.7717461164  -0.257397418816  # HT
-    1597     360    27     0.417   -3.12425807082   -12.7717461164  -0.257397418816  # HT
-    1598     361    28    -0.834   -4.83051290592    -13.357628393    2.20580774355  # OT
-    1599     361    27     0.417   -4.07356257866   -12.7717461164    2.20580774355  # HT
-    1600     361    27     0.417   -5.58746323319   -12.7717461164    2.20580774355  # HT
-    1601     362    28    -0.834   -2.36730774355    -13.357628393    4.66901290592  # OT
-    1602     362    27     0.417   -1.61035741629   -12.7717461164    4.66901290592  # HT
-    1603     362    27     0.417   -3.12425807082   -12.7717461164    4.66901290592  # HT
-    1604     363    28    -0.834   -4.83051290592    -13.357628393    7.13221806829  # OT
-    1605     363    27     0.417   -4.07356257866   -12.7717461164    7.13221806829  # HT
-    1606     363    27     0.417   -5.58746323319   -12.7717461164    7.13221806829  # HT
-    1607     364    28    -0.834   -2.36730774355   -10.8944232307    7.13221806829  # OT
-    1608     364    27     0.417   -1.61035741629    -10.308540954    7.13221806829  # HT
-    1609     364    27     0.417   -3.12425807082    -10.308540954    7.13221806829  # HT
-    1610     365    28    -0.834   -2.36730774355    -13.357628393    9.59542323066  # OT
-    1611     365    27     0.417   -1.61035741629   -12.7717461164    9.59542323066  # HT
-    1612     365    27     0.417   -3.12425807082   -12.7717461164    9.59542323066  # HT
-    1613     366    28    -0.834   -4.83051290592   -10.8944232307    9.59542323066  # OT
-    1614     366    27     0.417   -4.07356257866    -10.308540954    9.59542323066  # HT
-    1615     366    27     0.417   -5.58746323319    -10.308540954    9.59542323066  # HT
-    1616     367    28    -0.834   -4.83051290592   -8.43121806829   -12.5734232307  # OT
-    1617     367    27     0.417   -4.07356257866   -7.84533579167   -12.5734232307  # HT
-    1618     367    27     0.417   -5.58746323319   -7.84533579167   -12.5734232307  # HT
-    1619     368    28    -0.834   -2.36730774355   -5.96801290592   -12.5734232307  # OT
-    1620     368    27     0.417   -1.61035741629    -5.3821306293   -12.5734232307  # HT
-    1621     368    27     0.417   -3.12425807082    -5.3821306293   -12.5734232307  # HT
-    1622     369    28    -0.834   -2.36730774355   -8.43121806829   -10.1102180683  # OT
-    1623     369    27     0.417   -1.61035741629   -7.84533579167   -10.1102180683  # HT
-    1624     369    27     0.417   -3.12425807082   -7.84533579167   -10.1102180683  # HT
-    1625     370    28    -0.834   -4.83051290592   -5.96801290592   -10.1102180683  # OT
-    1626     370    27     0.417   -4.07356257866    -5.3821306293   -10.1102180683  # HT
-    1627     370    27     0.417   -5.58746323319    -5.3821306293   -10.1102180683  # HT
-    1628     371    28    -0.834   -4.83051290592   -5.96801290592    9.59542323066  # OT
-    1629     371    27     0.417   -4.07356257866    -5.3821306293    9.59542323066  # HT
-    1630     371    27     0.417   -5.58746323319    -5.3821306293    9.59542323066  # HT
-    1631     372    28    -0.834   -4.83051290592   -3.50480774355   -12.5734232307  # OT
-    1632     372    27     0.417   -4.07356257866   -2.91892546693   -12.5734232307  # HT
-    1633     372    27     0.417   -5.58746323319   -2.91892546693   -12.5734232307  # HT
-    1634     373    28    -0.834   -2.36730774355   -1.04160258118   -12.5734232307  # OT
-    1635     373    27     0.417   -1.61035741629  -0.455720304566   -12.5734232307  # HT
-    1636     373    27     0.417   -3.12425807082  -0.455720304566   -12.5734232307  # HT
-    1637     374    28    -0.834   -2.36730774355   -3.50480774355   -10.1102180683  # OT
-    1638     374    27     0.417   -1.61035741629   -2.91892546693   -10.1102180683  # HT
-    1639     374    27     0.417   -3.12425807082   -2.91892546693   -10.1102180683  # HT
-    1640     375    28    -0.834   -4.83051290592   -1.04160258118   -10.1102180683  # OT
-    1641     375    27     0.417   -4.07356257866  -0.455720304566   -10.1102180683  # HT
-    1642     375    27     0.417   -5.58746323319  -0.455720304566   -10.1102180683  # HT
-    1643     376    28    -0.834   -4.83051290592    1.42160258118   -12.5734232307  # OT
-    1644     376    27     0.417   -4.07356257866     2.0074848578   -12.5734232307  # HT
-    1645     376    27     0.417   -5.58746323319     2.0074848578   -12.5734232307  # HT
-    1646     377    28    -0.834   -2.36730774355    3.88480774355   -12.5734232307  # OT
-    1647     377    27     0.417   -1.61035741629    4.47069002017   -12.5734232307  # HT
-    1648     377    27     0.417   -3.12425807082    4.47069002017   -12.5734232307  # HT
-    1649     378    28    -0.834   -4.83051290592    6.34801290592   -12.5734232307  # OT
-    1650     378    27     0.417   -4.07356257866    6.93389518254   -12.5734232307  # HT
-    1651     378    27     0.417   -5.58746323319    6.93389518254   -12.5734232307  # HT
-    1652     379    28    -0.834   -2.36730774355    8.81121806829   -12.5734232307  # OT
-    1653     379    27     0.417   -1.61035741629    9.39710034491   -12.5734232307  # HT
-    1654     379    27     0.417   -3.12425807082    9.39710034491   -12.5734232307  # HT
-    1655     380    28    -0.834   -2.36730774355    6.34801290592   -10.1102180683  # OT
-    1656     380    27     0.417   -1.61035741629    6.93389518254   -10.1102180683  # HT
-    1657     380    27     0.417   -3.12425807082    6.93389518254   -10.1102180683  # HT
-    1658     381    28    -0.834   -4.83051290592    8.81121806829   -10.1102180683  # OT
-    1659     381    27     0.417   -4.07356257866    9.39710034491   -10.1102180683  # HT
-    1660     381    27     0.417   -5.58746323319    9.39710034491   -10.1102180683  # HT
-    1661     382    28    -0.834   -2.36730774355    8.81121806829    7.13221806829  # OT
-    1662     382    27     0.417   -1.61035741629    9.39710034491    7.13221806829  # HT
-    1663     382    27     0.417   -3.12425807082    9.39710034491    7.13221806829  # HT
-    1664     383    28    -0.834   -2.36730774355    6.34801290592    9.59542323066  # OT
-    1665     383    27     0.417   -1.61035741629    6.93389518254    9.59542323066  # HT
-    1666     383    27     0.417   -3.12425807082    6.93389518254    9.59542323066  # HT
-    1667     384    28    -0.834   -4.83051290592    8.81121806829    9.59542323066  # OT
-    1668     384    27     0.417   -4.07356257866    9.39710034491    9.59542323066  # HT
-    1669     384    27     0.417   -5.58746323319    9.39710034491    9.59542323066  # HT
-    1670     385    28    -0.834   -4.83051290592    11.2744232307   -12.5734232307  # OT
-    1671     385    27     0.417   -4.07356257866    11.8603055073   -12.5734232307  # HT
-    1672     385    27     0.417   -5.58746323319    11.8603055073   -12.5734232307  # HT
-    1673     386    28    -0.834   -2.36730774355     13.737628393   -12.5734232307  # OT
-    1674     386    27     0.417   -1.61035741629    14.3235106696   -12.5734232307  # HT
-    1675     386    27     0.417   -3.12425807082    14.3235106696   -12.5734232307  # HT
-    1676     387    28    -0.834   -2.36730774355    11.2744232307   -10.1102180683  # OT
-    1677     387    27     0.417   -1.61035741629    11.8603055073   -10.1102180683  # HT
-    1678     387    27     0.417   -3.12425807082    11.8603055073   -10.1102180683  # HT
-    1679     388    28    -0.834   -4.83051290592     13.737628393   -10.1102180683  # OT
-    1680     388    27     0.417   -4.07356257866    14.3235106696   -10.1102180683  # HT
-    1681     388    27     0.417   -5.58746323319    14.3235106696   -10.1102180683  # HT
-    1682     389    28    -0.834   -2.36730774355     13.737628393   -7.64701290592  # OT
-    1683     389    27     0.417   -1.61035741629    14.3235106696   -7.64701290592  # HT
-    1684     389    27     0.417   -3.12425807082    14.3235106696   -7.64701290592  # HT
-    1685     390    28    -0.834   -2.36730774355     13.737628393   -2.72060258118  # OT
-    1686     390    27     0.417   -1.61035741629    14.3235106696   -2.72060258118  # HT
-    1687     390    27     0.417   -3.12425807082    14.3235106696   -2.72060258118  # HT
-    1688     391    28    -0.834   -2.36730774355    11.2744232307  -0.257397418816  # OT
-    1689     391    27     0.417   -1.61035741629    11.8603055073  -0.257397418816  # HT
-    1690     391    27     0.417   -3.12425807082    11.8603055073  -0.257397418816  # HT
-    1691     392    28    -0.834   -4.83051290592     13.737628393  -0.257397418816  # OT
-    1692     392    27     0.417   -4.07356257866    14.3235106696  -0.257397418816  # HT
-    1693     392    27     0.417   -5.58746323319    14.3235106696  -0.257397418816  # HT
-    1694     393    28    -0.834   -4.83051290592    11.2744232307    2.20580774355  # OT
-    1695     393    27     0.417   -4.07356257866    11.8603055073    2.20580774355  # HT
-    1696     393    27     0.417   -5.58746323319    11.8603055073    2.20580774355  # HT
-    1697     394    28    -0.834   -2.36730774355     13.737628393    2.20580774355  # OT
-    1698     394    27     0.417   -1.61035741629    14.3235106696    2.20580774355  # HT
-    1699     394    27     0.417   -3.12425807082    14.3235106696    2.20580774355  # HT
-    1700     395    28    -0.834   -2.36730774355    11.2744232307    4.66901290592  # OT
-    1701     395    27     0.417   -1.61035741629    11.8603055073    4.66901290592  # HT
-    1702     395    27     0.417   -3.12425807082    11.8603055073    4.66901290592  # HT
-    1703     396    28    -0.834   -4.83051290592     13.737628393    4.66901290592  # OT
-    1704     396    27     0.417   -4.07356257866    14.3235106696    4.66901290592  # HT
-    1705     396    27     0.417   -5.58746323319    14.3235106696    4.66901290592  # HT
-    1706     397    28    -0.834   -4.83051290592    11.2744232307    7.13221806829  # OT
-    1707     397    27     0.417   -4.07356257866    11.8603055073    7.13221806829  # HT
-    1708     397    27     0.417   -5.58746323319    11.8603055073    7.13221806829  # HT
-    1709     398    28    -0.834   -2.36730774355     13.737628393    7.13221806829  # OT
-    1710     398    27     0.417   -1.61035741629    14.3235106696    7.13221806829  # HT
-    1711     398    27     0.417   -3.12425807082    14.3235106696    7.13221806829  # HT
-    1712     399    28    -0.834   -2.36730774355    11.2744232307    9.59542323066  # OT
-    1713     399    27     0.417   -1.61035741629    11.8603055073    9.59542323066  # HT
-    1714     399    27     0.417   -3.12425807082    11.8603055073    9.59542323066  # HT
-    1715     400    28    -0.834   -4.83051290592     13.737628393    9.59542323066  # OT
-    1716     400    27     0.417   -4.07356257866    14.3235106696    9.59542323066  # HT
-    1717     400    27     0.417   -5.58746323319    14.3235106696    9.59542323066  # HT
-    1718     401    28    -0.834  0.0958974188157    -13.357628393   -12.5734232307  # OT
-    1719     401    27     0.417   0.852847746079   -12.7717461164   -12.5734232307  # HT
-    1720     401    27     0.417  -0.661052908448   -12.7717461164   -12.5734232307  # HT
-    1721     402    28    -0.834    2.55910258118   -10.8944232307   -12.5734232307  # OT
-    1722     402    27     0.417    3.31605290845    -10.308540954   -12.5734232307  # HT
-    1723     402    27     0.417    1.80215225392    -10.308540954   -12.5734232307  # HT
-    1724     403    28    -0.834    2.55910258118    -13.357628393   -10.1102180683  # OT
-    1725     403    27     0.417    3.31605290845   -12.7717461164   -10.1102180683  # HT
-    1726     403    27     0.417    1.80215225392   -12.7717461164   -10.1102180683  # HT
-    1727     404    28    -0.834  0.0958974188157   -10.8944232307   -10.1102180683  # OT
-    1728     404    27     0.417   0.852847746079    -10.308540954   -10.1102180683  # HT
-    1729     404    27     0.417  -0.661052908448    -10.308540954   -10.1102180683  # HT
-    1730     405    28    -0.834  0.0958974188157    -13.357628393   -7.64701290592  # OT
-    1731     405    27     0.417   0.852847746079   -12.7717461164   -7.64701290592  # HT
-    1732     405    27     0.417  -0.661052908448   -12.7717461164   -7.64701290592  # HT
-    1733     406    28    -0.834    2.55910258118   -10.8944232307   -7.64701290592  # OT
-    1734     406    27     0.417    3.31605290845    -10.308540954   -7.64701290592  # HT
-    1735     406    27     0.417    1.80215225392    -10.308540954   -7.64701290592  # HT
-    1736     407    28    -0.834    2.55910258118    -13.357628393   -5.18380774355  # OT
-    1737     407    27     0.417    3.31605290845   -12.7717461164   -5.18380774355  # HT
-    1738     407    27     0.417    1.80215225392   -12.7717461164   -5.18380774355  # HT
-    1739     408    28    -0.834  0.0958974188157   -10.8944232307   -5.18380774355  # OT
-    1740     408    27     0.417   0.852847746079    -10.308540954   -5.18380774355  # HT
-    1741     408    27     0.417  -0.661052908448    -10.308540954   -5.18380774355  # HT
-    1742     409    28    -0.834  0.0958974188157    -13.357628393   -2.72060258118  # OT
-    1743     409    27     0.417   0.852847746079   -12.7717461164   -2.72060258118  # HT
-    1744     409    27     0.417  -0.661052908448   -12.7717461164   -2.72060258118  # HT
-    1745     410    28    -0.834    2.55910258118   -10.8944232307   -2.72060258118  # OT
-    1746     410    27     0.417    3.31605290845    -10.308540954   -2.72060258118  # HT
-    1747     410    27     0.417    1.80215225392    -10.308540954   -2.72060258118  # HT
-    1748     411    28    -0.834    2.55910258118    -13.357628393  -0.257397418816  # OT
-    1749     411    27     0.417    3.31605290845   -12.7717461164  -0.257397418816  # HT
-    1750     411    27     0.417    1.80215225392   -12.7717461164  -0.257397418816  # HT
-    1751     412    28    -0.834  0.0958974188157    -13.357628393    2.20580774355  # OT
-    1752     412    27     0.417   0.852847746079   -12.7717461164    2.20580774355  # HT
-    1753     412    27     0.417  -0.661052908448   -12.7717461164    2.20580774355  # HT
-    1754     413    28    -0.834    2.55910258118   -10.8944232307    2.20580774355  # OT
-    1755     413    27     0.417    3.31605290845    -10.308540954    2.20580774355  # HT
-    1756     413    27     0.417    1.80215225392    -10.308540954    2.20580774355  # HT
-    1757     414    28    -0.834    2.55910258118    -13.357628393    4.66901290592  # OT
-    1758     414    27     0.417    3.31605290845   -12.7717461164    4.66901290592  # HT
-    1759     414    27     0.417    1.80215225392   -12.7717461164    4.66901290592  # HT
-    1760     415    28    -0.834  0.0958974188157   -10.8944232307    4.66901290592  # OT
-    1761     415    27     0.417   0.852847746079    -10.308540954    4.66901290592  # HT
-    1762     415    27     0.417  -0.661052908448    -10.308540954    4.66901290592  # HT
-    1763     416    28    -0.834  0.0958974188157    -13.357628393    7.13221806829  # OT
-    1764     416    27     0.417   0.852847746079   -12.7717461164    7.13221806829  # HT
-    1765     416    27     0.417  -0.661052908448   -12.7717461164    7.13221806829  # HT
-    1766     417    28    -0.834    2.55910258118   -10.8944232307    7.13221806829  # OT
-    1767     417    27     0.417    3.31605290845    -10.308540954    7.13221806829  # HT
-    1768     417    27     0.417    1.80215225392    -10.308540954    7.13221806829  # HT
-    1769     418    28    -0.834    2.55910258118    -13.357628393    9.59542323066  # OT
-    1770     418    27     0.417    3.31605290845   -12.7717461164    9.59542323066  # HT
-    1771     418    27     0.417    1.80215225392   -12.7717461164    9.59542323066  # HT
-    1772     419    28    -0.834  0.0958974188157   -10.8944232307    9.59542323066  # OT
-    1773     419    27     0.417   0.852847746079    -10.308540954    9.59542323066  # HT
-    1774     419    27     0.417  -0.661052908448    -10.308540954    9.59542323066  # HT
-    1775     420    28    -0.834  0.0958974188157   -8.43121806829   -12.5734232307  # OT
-    1776     420    27     0.417   0.852847746079   -7.84533579167   -12.5734232307  # HT
-    1777     420    27     0.417  -0.661052908448   -7.84533579167   -12.5734232307  # HT
-    1778     421    28    -0.834    2.55910258118   -8.43121806829   -10.1102180683  # OT
-    1779     421    27     0.417    3.31605290845   -7.84533579167   -10.1102180683  # HT
-    1780     421    27     0.417    1.80215225392   -7.84533579167   -10.1102180683  # HT
-    1781     422    28    -0.834    2.55910258118   -8.43121806829   -5.18380774355  # OT
-    1782     422    27     0.417    3.31605290845   -7.84533579167   -5.18380774355  # HT
-    1783     422    27     0.417    1.80215225392   -7.84533579167   -5.18380774355  # HT
-    1784     423    28    -0.834  0.0958974188157   -3.50480774355   -12.5734232307  # OT
-    1785     423    27     0.417   0.852847746079   -2.91892546693   -12.5734232307  # HT
-    1786     423    27     0.417  -0.661052908448   -2.91892546693   -12.5734232307  # HT
-    1787     424    28    -0.834    2.55910258118   -1.04160258118   -12.5734232307  # OT
-    1788     424    27     0.417    3.31605290845  -0.455720304566   -12.5734232307  # HT
-    1789     424    27     0.417    1.80215225392  -0.455720304566   -12.5734232307  # HT
-    1790     425    28    -0.834  0.0958974188157    1.42160258118   -12.5734232307  # OT
-    1791     425    27     0.417   0.852847746079     2.0074848578   -12.5734232307  # HT
-    1792     425    27     0.417  -0.661052908448     2.0074848578   -12.5734232307  # HT
-    1793     426    28    -0.834    2.55910258118    3.88480774355   -12.5734232307  # OT
-    1794     426    27     0.417    3.31605290845    4.47069002017   -12.5734232307  # HT
-    1795     426    27     0.417    1.80215225392    4.47069002017   -12.5734232307  # HT
-    1796     427    28    -0.834  0.0958974188157    3.88480774355   -10.1102180683  # OT
-    1797     427    27     0.417   0.852847746079    4.47069002017   -10.1102180683  # HT
-    1798     427    27     0.417  -0.661052908448    4.47069002017   -10.1102180683  # HT
-    1799     428    28    -0.834  0.0958974188157    3.88480774355    9.59542323066  # OT
-    1800     428    27     0.417   0.852847746079    4.47069002017    9.59542323066  # HT
-    1801     428    27     0.417  -0.661052908448    4.47069002017    9.59542323066  # HT
-    1802     429    28    -0.834  0.0958974188157    6.34801290592   -12.5734232307  # OT
-    1803     429    27     0.417   0.852847746079    6.93389518254   -12.5734232307  # HT
-    1804     429    27     0.417  -0.661052908448    6.93389518254   -12.5734232307  # HT
-    1805     430    28    -0.834    2.55910258118    8.81121806829   -12.5734232307  # OT
-    1806     430    27     0.417    3.31605290845    9.39710034491   -12.5734232307  # HT
-    1807     430    27     0.417    1.80215225392    9.39710034491   -12.5734232307  # HT
-    1808     431    28    -0.834    2.55910258118    6.34801290592   -10.1102180683  # OT
-    1809     431    27     0.417    3.31605290845    6.93389518254   -10.1102180683  # HT
-    1810     431    27     0.417    1.80215225392    6.93389518254   -10.1102180683  # HT
-    1811     432    28    -0.834  0.0958974188157    8.81121806829   -10.1102180683  # OT
-    1812     432    27     0.417   0.852847746079    9.39710034491   -10.1102180683  # HT
-    1813     432    27     0.417  -0.661052908448    9.39710034491   -10.1102180683  # HT
-    1814     433    28    -0.834  0.0958974188157    8.81121806829    4.66901290592  # OT
-    1815     433    27     0.417   0.852847746079    9.39710034491    4.66901290592  # HT
-    1816     433    27     0.417  -0.661052908448    9.39710034491    4.66901290592  # HT
-    1817     434    28    -0.834    2.55910258118    8.81121806829    7.13221806829  # OT
-    1818     434    27     0.417    3.31605290845    9.39710034491    7.13221806829  # HT
-    1819     434    27     0.417    1.80215225392    9.39710034491    7.13221806829  # HT
-    1820     435    28    -0.834  0.0958974188157    8.81121806829    9.59542323066  # OT
-    1821     435    27     0.417   0.852847746079    9.39710034491    9.59542323066  # HT
-    1822     435    27     0.417  -0.661052908448    9.39710034491    9.59542323066  # HT
-    1823     436    28    -0.834  0.0958974188157    11.2744232307   -12.5734232307  # OT
-    1824     436    27     0.417   0.852847746079    11.8603055073   -12.5734232307  # HT
-    1825     436    27     0.417  -0.661052908448    11.8603055073   -12.5734232307  # HT
-    1826     437    28    -0.834    2.55910258118     13.737628393   -12.5734232307  # OT
-    1827     437    27     0.417    3.31605290845    14.3235106696   -12.5734232307  # HT
-    1828     437    27     0.417    1.80215225392    14.3235106696   -12.5734232307  # HT
-    1829     438    28    -0.834    2.55910258118    11.2744232307   -10.1102180683  # OT
-    1830     438    27     0.417    3.31605290845    11.8603055073   -10.1102180683  # HT
-    1831     438    27     0.417    1.80215225392    11.8603055073   -10.1102180683  # HT
-    1832     439    28    -0.834  0.0958974188157     13.737628393   -10.1102180683  # OT
-    1833     439    27     0.417   0.852847746079    14.3235106696   -10.1102180683  # HT
-    1834     439    27     0.417  -0.661052908448    14.3235106696   -10.1102180683  # HT
-    1835     440    28    -0.834  0.0958974188157    11.2744232307   -7.64701290592  # OT
-    1836     440    27     0.417   0.852847746079    11.8603055073   -7.64701290592  # HT
-    1837     440    27     0.417  -0.661052908448    11.8603055073   -7.64701290592  # HT
-    1838     441    28    -0.834    2.55910258118     13.737628393   -7.64701290592  # OT
-    1839     441    27     0.417    3.31605290845    14.3235106696   -7.64701290592  # HT
-    1840     441    27     0.417    1.80215225392    14.3235106696   -7.64701290592  # HT
-    1841     442    28    -0.834    2.55910258118    11.2744232307   -5.18380774355  # OT
-    1842     442    27     0.417    3.31605290845    11.8603055073   -5.18380774355  # HT
-    1843     442    27     0.417    1.80215225392    11.8603055073   -5.18380774355  # HT
-    1844     443    28    -0.834  0.0958974188157     13.737628393   -5.18380774355  # OT
-    1845     443    27     0.417   0.852847746079    14.3235106696   -5.18380774355  # HT
-    1846     443    27     0.417  -0.661052908448    14.3235106696   -5.18380774355  # HT
-    1847     444    28    -0.834    2.55910258118     13.737628393   -2.72060258118  # OT
-    1848     444    27     0.417    3.31605290845    14.3235106696   -2.72060258118  # HT
-    1849     444    27     0.417    1.80215225392    14.3235106696   -2.72060258118  # HT
-    1850     445    28    -0.834  0.0958974188157     13.737628393    4.66901290592  # OT
-    1851     445    27     0.417   0.852847746079    14.3235106696    4.66901290592  # HT
-    1852     445    27     0.417  -0.661052908448    14.3235106696    4.66901290592  # HT
-    1853     446    28    -0.834  0.0958974188157    11.2744232307    7.13221806829  # OT
-    1854     446    27     0.417   0.852847746079    11.8603055073    7.13221806829  # HT
-    1855     446    27     0.417  -0.661052908448    11.8603055073    7.13221806829  # HT
-    1856     447    28    -0.834    2.55910258118     13.737628393    7.13221806829  # OT
-    1857     447    27     0.417    3.31605290845    14.3235106696    7.13221806829  # HT
-    1858     447    27     0.417    1.80215225392    14.3235106696    7.13221806829  # HT
-    1859     448    28    -0.834    2.55910258118    11.2744232307    9.59542323066  # OT
-    1860     448    27     0.417    3.31605290845    11.8603055073    9.59542323066  # HT
-    1861     448    27     0.417    1.80215225392    11.8603055073    9.59542323066  # HT
-    1862     449    28    -0.834  0.0958974188157     13.737628393    9.59542323066  # OT
-    1863     449    27     0.417   0.852847746079    14.3235106696    9.59542323066  # HT
-    1864     449    27     0.417  -0.661052908448    14.3235106696    9.59542323066  # HT
-    1865     450    28    -0.834    5.02230774355    -13.357628393   -12.5734232307  # OT
-    1866     450    27     0.417    5.77925807082   -12.7717461164   -12.5734232307  # HT
-    1867     450    27     0.417    4.26535741629   -12.7717461164   -12.5734232307  # HT
-    1868     451    28    -0.834    7.48551290592   -10.8944232307   -12.5734232307  # OT
-    1869     451    27     0.417    8.24246323319    -10.308540954   -12.5734232307  # HT
-    1870     451    27     0.417    6.72856257866    -10.308540954   -12.5734232307  # HT
-    1871     452    28    -0.834    7.48551290592    -13.357628393   -10.1102180683  # OT
-    1872     452    27     0.417    8.24246323319   -12.7717461164   -10.1102180683  # HT
-    1873     452    27     0.417    6.72856257866   -12.7717461164   -10.1102180683  # HT
-    1874     453    28    -0.834    5.02230774355   -10.8944232307   -10.1102180683  # OT
-    1875     453    27     0.417    5.77925807082    -10.308540954   -10.1102180683  # HT
-    1876     453    27     0.417    4.26535741629    -10.308540954   -10.1102180683  # HT
-    1877     454    28    -0.834    5.02230774355    -13.357628393   -7.64701290592  # OT
-    1878     454    27     0.417    5.77925807082   -12.7717461164   -7.64701290592  # HT
-    1879     454    27     0.417    4.26535741629   -12.7717461164   -7.64701290592  # HT
-    1880     455    28    -0.834    7.48551290592   -10.8944232307   -7.64701290592  # OT
-    1881     455    27     0.417    8.24246323319    -10.308540954   -7.64701290592  # HT
-    1882     455    27     0.417    6.72856257866    -10.308540954   -7.64701290592  # HT
-    1883     456    28    -0.834    7.48551290592    -13.357628393   -5.18380774355  # OT
-    1884     456    27     0.417    8.24246323319   -12.7717461164   -5.18380774355  # HT
-    1885     456    27     0.417    6.72856257866   -12.7717461164   -5.18380774355  # HT
-    1886     457    28    -0.834    5.02230774355   -10.8944232307   -5.18380774355  # OT
-    1887     457    27     0.417    5.77925807082    -10.308540954   -5.18380774355  # HT
-    1888     457    27     0.417    4.26535741629    -10.308540954   -5.18380774355  # HT
-    1889     458    28    -0.834    5.02230774355    -13.357628393   -2.72060258118  # OT
-    1890     458    27     0.417    5.77925807082   -12.7717461164   -2.72060258118  # HT
-    1891     458    27     0.417    4.26535741629   -12.7717461164   -2.72060258118  # HT
-    1892     459    28    -0.834    7.48551290592   -10.8944232307   -2.72060258118  # OT
-    1893     459    27     0.417    8.24246323319    -10.308540954   -2.72060258118  # HT
-    1894     459    27     0.417    6.72856257866    -10.308540954   -2.72060258118  # HT
-    1895     460    28    -0.834    7.48551290592    -13.357628393  -0.257397418816  # OT
-    1896     460    27     0.417    8.24246323319   -12.7717461164  -0.257397418816  # HT
-    1897     460    27     0.417    6.72856257866   -12.7717461164  -0.257397418816  # HT
-    1898     461    28    -0.834    5.02230774355    -13.357628393    2.20580774355  # OT
-    1899     461    27     0.417    5.77925807082   -12.7717461164    2.20580774355  # HT
-    1900     461    27     0.417    4.26535741629   -12.7717461164    2.20580774355  # HT
-    1901     462    28    -0.834    7.48551290592   -10.8944232307    2.20580774355  # OT
-    1902     462    27     0.417    8.24246323319    -10.308540954    2.20580774355  # HT
-    1903     462    27     0.417    6.72856257866    -10.308540954    2.20580774355  # HT
-    1904     463    28    -0.834    7.48551290592    -13.357628393    4.66901290592  # OT
-    1905     463    27     0.417    8.24246323319   -12.7717461164    4.66901290592  # HT
-    1906     463    27     0.417    6.72856257866   -12.7717461164    4.66901290592  # HT
-    1907     464    28    -0.834    5.02230774355   -10.8944232307    4.66901290592  # OT
-    1908     464    27     0.417    5.77925807082    -10.308540954    4.66901290592  # HT
-    1909     464    27     0.417    4.26535741629    -10.308540954    4.66901290592  # HT
-    1910     465    28    -0.834    5.02230774355    -13.357628393    7.13221806829  # OT
-    1911     465    27     0.417    5.77925807082   -12.7717461164    7.13221806829  # HT
-    1912     465    27     0.417    4.26535741629   -12.7717461164    7.13221806829  # HT
-    1913     466    28    -0.834    7.48551290592   -10.8944232307    7.13221806829  # OT
-    1914     466    27     0.417    8.24246323319    -10.308540954    7.13221806829  # HT
-    1915     466    27     0.417    6.72856257866    -10.308540954    7.13221806829  # HT
-    1916     467    28    -0.834    7.48551290592    -13.357628393    9.59542323066  # OT
-    1917     467    27     0.417    8.24246323319   -12.7717461164    9.59542323066  # HT
-    1918     467    27     0.417    6.72856257866   -12.7717461164    9.59542323066  # HT
-    1919     468    28    -0.834    5.02230774355   -10.8944232307    9.59542323066  # OT
-    1920     468    27     0.417    5.77925807082    -10.308540954    9.59542323066  # HT
-    1921     468    27     0.417    4.26535741629    -10.308540954    9.59542323066  # HT
-    1922     469    28    -0.834    5.02230774355   -8.43121806829   -12.5734232307  # OT
-    1923     469    27     0.417    5.77925807082   -7.84533579167   -12.5734232307  # HT
-    1924     469    27     0.417    4.26535741629   -7.84533579167   -12.5734232307  # HT
-    1925     470    28    -0.834    7.48551290592   -8.43121806829   -10.1102180683  # OT
-    1926     470    27     0.417    8.24246323319   -7.84533579167   -10.1102180683  # HT
-    1927     470    27     0.417    6.72856257866   -7.84533579167   -10.1102180683  # HT
-    1928     471    28    -0.834    5.02230774355   -5.96801290592   -10.1102180683  # OT
-    1929     471    27     0.417    5.77925807082    -5.3821306293   -10.1102180683  # HT
-    1930     471    27     0.417    4.26535741629    -5.3821306293   -10.1102180683  # HT
-    1931     472    28    -0.834    5.02230774355   -8.43121806829   -7.64701290592  # OT
-    1932     472    27     0.417    5.77925807082   -7.84533579167   -7.64701290592  # HT
-    1933     472    27     0.417    4.26535741629   -7.84533579167   -7.64701290592  # HT
-    1934     473    28    -0.834    7.48551290592   -8.43121806829    9.59542323066  # OT
-    1935     473    27     0.417    8.24246323319   -7.84533579167    9.59542323066  # HT
-    1936     473    27     0.417    6.72856257866   -7.84533579167    9.59542323066  # HT
-    1937     474    28    -0.834    5.02230774355   -1.04160258118    9.59542323066  # OT
-    1938     474    27     0.417    5.77925807082  -0.455720304566    9.59542323066  # HT
-    1939     474    27     0.417    4.26535741629  -0.455720304566    9.59542323066  # HT
-    1940     475    28    -0.834    5.02230774355    1.42160258118   -12.5734232307  # OT
-    1941     475    27     0.417    5.77925807082     2.0074848578   -12.5734232307  # HT
-    1942     475    27     0.417    4.26535741629     2.0074848578   -12.5734232307  # HT
-    1943     476    28    -0.834    7.48551290592    3.88480774355   -12.5734232307  # OT
-    1944     476    27     0.417    8.24246323319    4.47069002017   -12.5734232307  # HT
-    1945     476    27     0.417    6.72856257866    4.47069002017   -12.5734232307  # HT
-    1946     477    28    -0.834    7.48551290592    1.42160258118    9.59542323066  # OT
-    1947     477    27     0.417    8.24246323319     2.0074848578    9.59542323066  # HT
-    1948     477    27     0.417    6.72856257866     2.0074848578    9.59542323066  # HT
-    1949     478    28    -0.834    5.02230774355    6.34801290592   -12.5734232307  # OT
-    1950     478    27     0.417    5.77925807082    6.93389518254   -12.5734232307  # HT
-    1951     478    27     0.417    4.26535741629    6.93389518254   -12.5734232307  # HT
-    1952     479    28    -0.834    7.48551290592    8.81121806829   -12.5734232307  # OT
-    1953     479    27     0.417    8.24246323319    9.39710034491   -12.5734232307  # HT
-    1954     479    27     0.417    6.72856257866    9.39710034491   -12.5734232307  # HT
-    1955     480    28    -0.834    7.48551290592    6.34801290592   -10.1102180683  # OT
-    1956     480    27     0.417    8.24246323319    6.93389518254   -10.1102180683  # HT
-    1957     480    27     0.417    6.72856257866    6.93389518254   -10.1102180683  # HT
-    1958     481    28    -0.834    5.02230774355    8.81121806829   -10.1102180683  # OT
-    1959     481    27     0.417    5.77925807082    9.39710034491   -10.1102180683  # HT
-    1960     481    27     0.417    4.26535741629    9.39710034491   -10.1102180683  # HT
-    1961     482    28    -0.834    7.48551290592    8.81121806829   -7.64701290592  # OT
-    1962     482    27     0.417    8.24246323319    9.39710034491   -7.64701290592  # HT
-    1963     482    27     0.417    6.72856257866    9.39710034491   -7.64701290592  # HT
-    1964     483    28    -0.834    7.48551290592    6.34801290592    9.59542323066  # OT
-    1965     483    27     0.417    8.24246323319    6.93389518254    9.59542323066  # HT
-    1966     483    27     0.417    6.72856257866    6.93389518254    9.59542323066  # HT
-    1967     484    28    -0.834    5.02230774355    8.81121806829    9.59542323066  # OT
-    1968     484    27     0.417    5.77925807082    9.39710034491    9.59542323066  # HT
-    1969     484    27     0.417    4.26535741629    9.39710034491    9.59542323066  # HT
-    1970     485    28    -0.834    5.02230774355    11.2744232307   -12.5734232307  # OT
-    1971     485    27     0.417    5.77925807082    11.8603055073   -12.5734232307  # HT
-    1972     485    27     0.417    4.26535741629    11.8603055073   -12.5734232307  # HT
-    1973     486    28    -0.834    7.48551290592     13.737628393   -12.5734232307  # OT
-    1974     486    27     0.417    8.24246323319    14.3235106696   -12.5734232307  # HT
-    1975     486    27     0.417    6.72856257866    14.3235106696   -12.5734232307  # HT
-    1976     487    28    -0.834    7.48551290592    11.2744232307   -10.1102180683  # OT
-    1977     487    27     0.417    8.24246323319    11.8603055073   -10.1102180683  # HT
-    1978     487    27     0.417    6.72856257866    11.8603055073   -10.1102180683  # HT
-    1979     488    28    -0.834    5.02230774355     13.737628393   -10.1102180683  # OT
-    1980     488    27     0.417    5.77925807082    14.3235106696   -10.1102180683  # HT
-    1981     488    27     0.417    4.26535741629    14.3235106696   -10.1102180683  # HT
-    1982     489    28    -0.834    5.02230774355    11.2744232307   -7.64701290592  # OT
-    1983     489    27     0.417    5.77925807082    11.8603055073   -7.64701290592  # HT
-    1984     489    27     0.417    4.26535741629    11.8603055073   -7.64701290592  # HT
-    1985     490    28    -0.834    7.48551290592     13.737628393   -7.64701290592  # OT
-    1986     490    27     0.417    8.24246323319    14.3235106696   -7.64701290592  # HT
-    1987     490    27     0.417    6.72856257866    14.3235106696   -7.64701290592  # HT
-    1988     491    28    -0.834    7.48551290592    11.2744232307   -5.18380774355  # OT
-    1989     491    27     0.417    8.24246323319    11.8603055073   -5.18380774355  # HT
-    1990     491    27     0.417    6.72856257866    11.8603055073   -5.18380774355  # HT
-    1991     492    28    -0.834    5.02230774355     13.737628393   -5.18380774355  # OT
-    1992     492    27     0.417    5.77925807082    14.3235106696   -5.18380774355  # HT
-    1993     492    27     0.417    4.26535741629    14.3235106696   -5.18380774355  # HT
-    1994     493    28    -0.834    5.02230774355    11.2744232307   -2.72060258118  # OT
-    1995     493    27     0.417    5.77925807082    11.8603055073   -2.72060258118  # HT
-    1996     493    27     0.417    4.26535741629    11.8603055073   -2.72060258118  # HT
-    1997     494    28    -0.834    7.48551290592     13.737628393   -2.72060258118  # OT
-    1998     494    27     0.417    8.24246323319    14.3235106696   -2.72060258118  # HT
-    1999     494    27     0.417    6.72856257866    14.3235106696   -2.72060258118  # HT
-    2000     495    28    -0.834    7.48551290592     13.737628393    2.20580774355  # OT
-    2001     495    27     0.417    8.24246323319    14.3235106696    2.20580774355  # HT
-    2002     495    27     0.417    6.72856257866    14.3235106696    2.20580774355  # HT
-    2003     496    28    -0.834    5.02230774355     13.737628393    4.66901290592  # OT
-    2004     496    27     0.417    5.77925807082    14.3235106696    4.66901290592  # HT
-    2005     496    27     0.417    4.26535741629    14.3235106696    4.66901290592  # HT
-    2006     497    30         1    7.48551290592     13.737628393    7.13221806829  # SOD
-    2007     498    28    -0.834    7.48551290592    11.2744232307    9.59542323066  # OT
-    2008     498    27     0.417    8.24246323319    11.8603055073    9.59542323066  # HT
-    2009     498    27     0.417    6.72856257866    11.8603055073    9.59542323066  # HT
-    2010     499    28    -0.834    5.02230774355     13.737628393    9.59542323066  # OT
-    2011     499    27     0.417    5.77925807082    14.3235106696    9.59542323066  # HT
-    2012     499    27     0.417    4.26535741629    14.3235106696    9.59542323066  # HT
-    2013     500    28    -0.834    9.94871806829    -13.357628393   -12.5734232307  # OT
-    2014     500    27     0.417    10.7056683956   -12.7717461164   -12.5734232307  # HT
-    2015     500    27     0.417    9.19176774103   -12.7717461164   -12.5734232307  # HT
-    2016     501    28    -0.834    12.4119232307   -10.8944232307   -12.5734232307  # OT
-    2017     501    27     0.417    13.1688735579    -10.308540954   -12.5734232307  # HT
-    2018     501    27     0.417    11.6549729034    -10.308540954   -12.5734232307  # HT
-    2019     502    28    -0.834    12.4119232307    -13.357628393   -10.1102180683  # OT
-    2020     502    27     0.417    13.1688735579   -12.7717461164   -10.1102180683  # HT
-    2021     502    27     0.417    11.6549729034   -12.7717461164   -10.1102180683  # HT
-    2022     503    28    -0.834    9.94871806829   -10.8944232307   -10.1102180683  # OT
-    2023     503    27     0.417    10.7056683956    -10.308540954   -10.1102180683  # HT
-    2024     503    27     0.417    9.19176774103    -10.308540954   -10.1102180683  # HT
-    2025     504    28    -0.834    9.94871806829    -13.357628393   -7.64701290592  # OT
-    2026     504    27     0.417    10.7056683956   -12.7717461164   -7.64701290592  # HT
-    2027     504    27     0.417    9.19176774103   -12.7717461164   -7.64701290592  # HT
-    2028     505    28    -0.834    12.4119232307   -10.8944232307   -7.64701290592  # OT
-    2029     505    27     0.417    13.1688735579    -10.308540954   -7.64701290592  # HT
-    2030     505    27     0.417    11.6549729034    -10.308540954   -7.64701290592  # HT
-    2031     506    28    -0.834    12.4119232307    -13.357628393   -5.18380774355  # OT
-    2032     506    27     0.417    13.1688735579   -12.7717461164   -5.18380774355  # HT
-    2033     506    27     0.417    11.6549729034   -12.7717461164   -5.18380774355  # HT
-    2034     507    28    -0.834    9.94871806829   -10.8944232307   -5.18380774355  # OT
-    2035     507    27     0.417    10.7056683956    -10.308540954   -5.18380774355  # HT
-    2036     507    27     0.417    9.19176774103    -10.308540954   -5.18380774355  # HT
-    2037     508    28    -0.834    9.94871806829    -13.357628393   -2.72060258118  # OT
-    2038     508    27     0.417    10.7056683956   -12.7717461164   -2.72060258118  # HT
-    2039     508    27     0.417    9.19176774103   -12.7717461164   -2.72060258118  # HT
-    2040     509    28    -0.834    12.4119232307   -10.8944232307   -2.72060258118  # OT
-    2041     509    27     0.417    13.1688735579    -10.308540954   -2.72060258118  # HT
-    2042     509    27     0.417    11.6549729034    -10.308540954   -2.72060258118  # HT
-    2043     510    28    -0.834    12.4119232307    -13.357628393  -0.257397418816  # OT
-    2044     510    27     0.417    13.1688735579   -12.7717461164  -0.257397418816  # HT
-    2045     510    27     0.417    11.6549729034   -12.7717461164  -0.257397418816  # HT
-    2046     511    28    -0.834    9.94871806829   -10.8944232307  -0.257397418816  # OT
-    2047     511    27     0.417    10.7056683956    -10.308540954  -0.257397418816  # HT
-    2048     511    27     0.417    9.19176774103    -10.308540954  -0.257397418816  # HT
-    2049     512    28    -0.834    9.94871806829    -13.357628393    2.20580774355  # OT
-    2050     512    27     0.417    10.7056683956   -12.7717461164    2.20580774355  # HT
-    2051     512    27     0.417    9.19176774103   -12.7717461164    2.20580774355  # HT
-    2052     513    28    -0.834    12.4119232307   -10.8944232307    2.20580774355  # OT
-    2053     513    27     0.417    13.1688735579    -10.308540954    2.20580774355  # HT
-    2054     513    27     0.417    11.6549729034    -10.308540954    2.20580774355  # HT
-    2055     514    28    -0.834    12.4119232307    -13.357628393    4.66901290592  # OT
-    2056     514    27     0.417    13.1688735579   -12.7717461164    4.66901290592  # HT
-    2057     514    27     0.417    11.6549729034   -12.7717461164    4.66901290592  # HT
-    2058     515    28    -0.834    9.94871806829   -10.8944232307    4.66901290592  # OT
-    2059     515    27     0.417    10.7056683956    -10.308540954    4.66901290592  # HT
-    2060     515    27     0.417    9.19176774103    -10.308540954    4.66901290592  # HT
-    2061     516    28    -0.834    9.94871806829    -13.357628393    7.13221806829  # OT
-    2062     516    27     0.417    10.7056683956   -12.7717461164    7.13221806829  # HT
-    2063     516    27     0.417    9.19176774103   -12.7717461164    7.13221806829  # HT
-    2064     517    28    -0.834    12.4119232307   -10.8944232307    7.13221806829  # OT
-    2065     517    27     0.417    13.1688735579    -10.308540954    7.13221806829  # HT
-    2066     517    27     0.417    11.6549729034    -10.308540954    7.13221806829  # HT
-    2067     518    28    -0.834    12.4119232307    -13.357628393    9.59542323066  # OT
-    2068     518    27     0.417    13.1688735579   -12.7717461164    9.59542323066  # HT
-    2069     518    27     0.417    11.6549729034   -12.7717461164    9.59542323066  # HT
-    2070     519    28    -0.834    9.94871806829   -10.8944232307    9.59542323066  # OT
-    2071     519    27     0.417    10.7056683956    -10.308540954    9.59542323066  # HT
-    2072     519    27     0.417    9.19176774103    -10.308540954    9.59542323066  # HT
-    2073     520    28    -0.834    9.94871806829   -8.43121806829   -12.5734232307  # OT
-    2074     520    27     0.417    10.7056683956   -7.84533579167   -12.5734232307  # HT
-    2075     520    27     0.417    9.19176774103   -7.84533579167   -12.5734232307  # HT
-    2076     521    28    -0.834    12.4119232307   -5.96801290592   -12.5734232307  # OT
-    2077     521    27     0.417    13.1688735579    -5.3821306293   -12.5734232307  # HT
-    2078     521    27     0.417    11.6549729034    -5.3821306293   -12.5734232307  # HT
-    2079     522    28    -0.834    12.4119232307   -8.43121806829   -10.1102180683  # OT
-    2080     522    27     0.417    13.1688735579   -7.84533579167   -10.1102180683  # HT
-    2081     522    27     0.417    11.6549729034   -7.84533579167   -10.1102180683  # HT
-    2082     523    28    -0.834    9.94871806829   -5.96801290592   -10.1102180683  # OT
-    2083     523    27     0.417    10.7056683956    -5.3821306293   -10.1102180683  # HT
-    2084     523    27     0.417    9.19176774103    -5.3821306293   -10.1102180683  # HT
-    2085     524    28    -0.834    9.94871806829   -8.43121806829   -7.64701290592  # OT
-    2086     524    27     0.417    10.7056683956   -7.84533579167   -7.64701290592  # HT
-    2087     524    27     0.417    9.19176774103   -7.84533579167   -7.64701290592  # HT
-    2088     525    28    -0.834    12.4119232307   -5.96801290592   -7.64701290592  # OT
-    2089     525    27     0.417    13.1688735579    -5.3821306293   -7.64701290592  # HT
-    2090     525    27     0.417    11.6549729034    -5.3821306293   -7.64701290592  # HT
-    2091     526    28    -0.834    12.4119232307   -8.43121806829   -5.18380774355  # OT
-    2092     526    27     0.417    13.1688735579   -7.84533579167   -5.18380774355  # HT
-    2093     526    27     0.417    11.6549729034   -7.84533579167   -5.18380774355  # HT
-    2094     527    28    -0.834    12.4119232307   -8.43121806829    9.59542323066  # OT
-    2095     527    27     0.417    13.1688735579   -7.84533579167    9.59542323066  # HT
-    2096     527    27     0.417    11.6549729034   -7.84533579167    9.59542323066  # HT
-    2097     528    28    -0.834    9.94871806829   -5.96801290592    9.59542323066  # OT
-    2098     528    27     0.417    10.7056683956    -5.3821306293    9.59542323066  # HT
-    2099     528    27     0.417    9.19176774103    -5.3821306293    9.59542323066  # HT
-    2100     529    28    -0.834    9.94871806829   -3.50480774355   -12.5734232307  # OT
-    2101     529    27     0.417    10.7056683956   -2.91892546693   -12.5734232307  # HT
-    2102     529    27     0.417    9.19176774103   -2.91892546693   -12.5734232307  # HT
-    2103     530    28    -0.834    12.4119232307   -1.04160258118   -12.5734232307  # OT
-    2104     530    27     0.417    13.1688735579  -0.455720304566   -12.5734232307  # HT
-    2105     530    27     0.417    11.6549729034  -0.455720304566   -12.5734232307  # HT
-    2106     531    28    -0.834    12.4119232307   -3.50480774355   -10.1102180683  # OT
-    2107     531    27     0.417    13.1688735579   -2.91892546693   -10.1102180683  # HT
-    2108     531    27     0.417    11.6549729034   -2.91892546693   -10.1102180683  # HT
-    2109     532    28    -0.834    9.94871806829    1.42160258118   -12.5734232307  # OT
-    2110     532    27     0.417    10.7056683956     2.0074848578   -12.5734232307  # HT
-    2111     532    27     0.417    9.19176774103     2.0074848578   -12.5734232307  # HT
-    2112     533    28    -0.834    12.4119232307    3.88480774355   -12.5734232307  # OT
-    2113     533    27     0.417    13.1688735579    4.47069002017   -12.5734232307  # HT
-    2114     533    27     0.417    11.6549729034    4.47069002017   -12.5734232307  # HT
-    2115     534    28    -0.834    12.4119232307    1.42160258118   -10.1102180683  # OT
-    2116     534    27     0.417    13.1688735579     2.0074848578   -10.1102180683  # HT
-    2117     534    27     0.417    11.6549729034     2.0074848578   -10.1102180683  # HT
-    2118     535    28    -0.834    9.94871806829    3.88480774355   -10.1102180683  # OT
-    2119     535    27     0.417    10.7056683956    4.47069002017   -10.1102180683  # HT
-    2120     535    27     0.417    9.19176774103    4.47069002017   -10.1102180683  # HT
-    2121     536    28    -0.834    12.4119232307    1.42160258118    9.59542323066  # OT
-    2122     536    27     0.417    13.1688735579     2.0074848578    9.59542323066  # HT
-    2123     536    27     0.417    11.6549729034     2.0074848578    9.59542323066  # HT
-    2124     537    28    -0.834    9.94871806829    3.88480774355    9.59542323066  # OT
-    2125     537    27     0.417    10.7056683956    4.47069002017    9.59542323066  # HT
-    2126     537    27     0.417    9.19176774103    4.47069002017    9.59542323066  # HT
-    2127     538    28    -0.834    9.94871806829    6.34801290592   -12.5734232307  # OT
-    2128     538    27     0.417    10.7056683956    6.93389518254   -12.5734232307  # HT
-    2129     538    27     0.417    9.19176774103    6.93389518254   -12.5734232307  # HT
-    2130     539    28    -0.834    12.4119232307    8.81121806829   -12.5734232307  # OT
-    2131     539    27     0.417    13.1688735579    9.39710034491   -12.5734232307  # HT
-    2132     539    27     0.417    11.6549729034    9.39710034491   -12.5734232307  # HT
-    2133     540    28    -0.834    12.4119232307    6.34801290592   -10.1102180683  # OT
-    2134     540    27     0.417    13.1688735579    6.93389518254   -10.1102180683  # HT
-    2135     540    27     0.417    11.6549729034    6.93389518254   -10.1102180683  # HT
-    2136     541    28    -0.834    9.94871806829    8.81121806829   -10.1102180683  # OT
-    2137     541    27     0.417    10.7056683956    9.39710034491   -10.1102180683  # HT
-    2138     541    27     0.417    9.19176774103    9.39710034491   -10.1102180683  # HT
-    2139     542    28    -0.834    12.4119232307    8.81121806829   -7.64701290592  # OT
-    2140     542    27     0.417    13.1688735579    9.39710034491   -7.64701290592  # HT
-    2141     542    27     0.417    11.6549729034    9.39710034491   -7.64701290592  # HT
-    2142     543    28    -0.834    12.4119232307    8.81121806829   -2.72060258118  # OT
-    2143     543    27     0.417    13.1688735579    9.39710034491   -2.72060258118  # HT
-    2144     543    27     0.417    11.6549729034    9.39710034491   -2.72060258118  # HT
-    2145     544    28    -0.834    12.4119232307    8.81121806829    2.20580774355  # OT
-    2146     544    27     0.417    13.1688735579    9.39710034491    2.20580774355  # HT
-    2147     544    27     0.417    11.6549729034    9.39710034491    2.20580774355  # HT
-    2148     545    28    -0.834    12.4119232307    8.81121806829    7.13221806829  # OT
-    2149     545    27     0.417    13.1688735579    9.39710034491    7.13221806829  # HT
-    2150     545    27     0.417    11.6549729034    9.39710034491    7.13221806829  # HT
-    2151     546    28    -0.834    12.4119232307    6.34801290592    9.59542323066  # OT
-    2152     546    27     0.417    13.1688735579    6.93389518254    9.59542323066  # HT
-    2153     546    27     0.417    11.6549729034    6.93389518254    9.59542323066  # HT
-    2154     547    28    -0.834    9.94871806829    8.81121806829    9.59542323066  # OT
-    2155     547    27     0.417    10.7056683956    9.39710034491    9.59542323066  # HT
-    2156     547    27     0.417    9.19176774103    9.39710034491    9.59542323066  # HT
-    2157     548    28    -0.834    9.94871806829    11.2744232307   -12.5734232307  # OT
-    2158     548    27     0.417    10.7056683956    11.8603055073   -12.5734232307  # HT
-    2159     548    27     0.417    9.19176774103    11.8603055073   -12.5734232307  # HT
-    2160     549    28    -0.834    12.4119232307     13.737628393   -12.5734232307  # OT
-    2161     549    27     0.417    13.1688735579    14.3235106696   -12.5734232307  # HT
-    2162     549    27     0.417    11.6549729034    14.3235106696   -12.5734232307  # HT
-    2163     550    28    -0.834    12.4119232307    11.2744232307   -10.1102180683  # OT
-    2164     550    27     0.417    13.1688735579    11.8603055073   -10.1102180683  # HT
-    2165     550    27     0.417    11.6549729034    11.8603055073   -10.1102180683  # HT
-    2166     551    28    -0.834    9.94871806829     13.737628393   -10.1102180683  # OT
-    2167     551    27     0.417    10.7056683956    14.3235106696   -10.1102180683  # HT
-    2168     551    27     0.417    9.19176774103    14.3235106696   -10.1102180683  # HT
-    2169     552    28    -0.834    9.94871806829    11.2744232307   -7.64701290592  # OT
-    2170     552    27     0.417    10.7056683956    11.8603055073   -7.64701290592  # HT
-    2171     552    27     0.417    9.19176774103    11.8603055073   -7.64701290592  # HT
-    2172     553    28    -0.834    12.4119232307     13.737628393   -7.64701290592  # OT
-    2173     553    27     0.417    13.1688735579    14.3235106696   -7.64701290592  # HT
-    2174     553    27     0.417    11.6549729034    14.3235106696   -7.64701290592  # HT
-    2175     554    28    -0.834    12.4119232307    11.2744232307   -5.18380774355  # OT
-    2176     554    27     0.417    13.1688735579    11.8603055073   -5.18380774355  # HT
-    2177     554    27     0.417    11.6549729034    11.8603055073   -5.18380774355  # HT
-    2178     555    28    -0.834    9.94871806829     13.737628393   -5.18380774355  # OT
-    2179     555    27     0.417    10.7056683956    14.3235106696   -5.18380774355  # HT
-    2180     555    27     0.417    9.19176774103    14.3235106696   -5.18380774355  # HT
-    2181     556    28    -0.834    12.4119232307     13.737628393   -2.72060258118  # OT
-    2182     556    27     0.417    13.1688735579    14.3235106696   -2.72060258118  # HT
-    2183     556    27     0.417    11.6549729034    14.3235106696   -2.72060258118  # HT
-    2184     557    28    -0.834    12.4119232307    11.2744232307  -0.257397418816  # OT
-    2185     557    27     0.417    13.1688735579    11.8603055073  -0.257397418816  # HT
-    2186     557    27     0.417    11.6549729034    11.8603055073  -0.257397418816  # HT
-    2187     558    28    -0.834    9.94871806829     13.737628393  -0.257397418816  # OT
-    2188     558    27     0.417    10.7056683956    14.3235106696  -0.257397418816  # HT
-    2189     558    27     0.417    9.19176774103    14.3235106696  -0.257397418816  # HT
-    2190     559    28    -0.834    12.4119232307     13.737628393    2.20580774355  # OT
-    2191     559    27     0.417    13.1688735579    14.3235106696    2.20580774355  # HT
-    2192     559    27     0.417    11.6549729034    14.3235106696    2.20580774355  # HT
-    2193     560    28    -0.834    12.4119232307    11.2744232307    4.66901290592  # OT
-    2194     560    27     0.417    13.1688735579    11.8603055073    4.66901290592  # HT
-    2195     560    27     0.417    11.6549729034    11.8603055073    4.66901290592  # HT
-    2196     561    28    -0.834    9.94871806829     13.737628393    4.66901290592  # OT
-    2197     561    27     0.417    10.7056683956    14.3235106696    4.66901290592  # HT
-    2198     561    27     0.417    9.19176774103    14.3235106696    4.66901290592  # HT
-    2199     562    28    -0.834    9.94871806829    11.2744232307    7.13221806829  # OT
-    2200     562    27     0.417    10.7056683956    11.8603055073    7.13221806829  # HT
-    2201     562    27     0.417    9.19176774103    11.8603055073    7.13221806829  # HT
-    2202     563    28    -0.834    12.4119232307     13.737628393    7.13221806829  # OT
-    2203     563    27     0.417    13.1688735579    14.3235106696    7.13221806829  # HT
-    2204     563    27     0.417    11.6549729034    14.3235106696    7.13221806829  # HT
-    2205     564    28    -0.834    12.4119232307    11.2744232307    9.59542323066  # OT
-    2206     564    27     0.417    13.1688735579    11.8603055073    9.59542323066  # HT
-    2207     564    27     0.417    11.6549729034    11.8603055073    9.59542323066  # HT
-    2208     565    28    -0.834    9.94871806829     13.737628393    9.59542323066  # OT
-    2209     565    27     0.417    10.7056683956    14.3235106696    9.59542323066  # HT
-    2210     565    27     0.417    9.19176774103    14.3235106696    9.59542323066  # HT
-    2211     566    28    -0.834     14.875128393    -13.357628393   -12.5734232307  # OT
-    2212     566    27     0.417    15.6320787203   -12.7717461164   -12.5734232307  # HT
-    2213     566    27     0.417    14.1181780658   -12.7717461164   -12.5734232307  # HT
-    2214     567    28    -0.834    17.3383335554   -10.8944232307   -12.5734232307  # OT
-    2215     567    27     0.417    18.0952838827    -10.308540954   -12.5734232307  # HT
-    2216     567    27     0.417    16.5813832281    -10.308540954   -12.5734232307  # HT
-    2217     568    28    -0.834    17.3383335554    -13.357628393   -10.1102180683  # OT
-    2218     568    27     0.417    18.0952838827   -12.7717461164   -10.1102180683  # HT
-    2219     568    27     0.417    16.5813832281   -12.7717461164   -10.1102180683  # HT
-    2220     569    28    -0.834     14.875128393   -10.8944232307   -10.1102180683  # OT
-    2221     569    27     0.417    15.6320787203    -10.308540954   -10.1102180683  # HT
-    2222     569    27     0.417    14.1181780658    -10.308540954   -10.1102180683  # HT
-    2223     570    28    -0.834     14.875128393    -13.357628393   -7.64701290592  # OT
-    2224     570    27     0.417    15.6320787203   -12.7717461164   -7.64701290592  # HT
-    2225     570    27     0.417    14.1181780658   -12.7717461164   -7.64701290592  # HT
-    2226     571    28    -0.834    17.3383335554   -10.8944232307   -7.64701290592  # OT
-    2227     571    27     0.417    18.0952838827    -10.308540954   -7.64701290592  # HT
-    2228     571    27     0.417    16.5813832281    -10.308540954   -7.64701290592  # HT
-    2229     572    28    -0.834    17.3383335554    -13.357628393   -5.18380774355  # OT
-    2230     572    27     0.417    18.0952838827   -12.7717461164   -5.18380774355  # HT
-    2231     572    27     0.417    16.5813832281   -12.7717461164   -5.18380774355  # HT
-    2232     573    28    -0.834     14.875128393   -10.8944232307   -5.18380774355  # OT
-    2233     573    27     0.417    15.6320787203    -10.308540954   -5.18380774355  # HT
-    2234     573    27     0.417    14.1181780658    -10.308540954   -5.18380774355  # HT
-    2235     574    28    -0.834     14.875128393    -13.357628393   -2.72060258118  # OT
-    2236     574    27     0.417    15.6320787203   -12.7717461164   -2.72060258118  # HT
-    2237     574    27     0.417    14.1181780658   -12.7717461164   -2.72060258118  # HT
-    2238     575    28    -0.834    17.3383335554   -10.8944232307   -2.72060258118  # OT
-    2239     575    27     0.417    18.0952838827    -10.308540954   -2.72060258118  # HT
-    2240     575    27     0.417    16.5813832281    -10.308540954   -2.72060258118  # HT
-    2241     576    28    -0.834    17.3383335554    -13.357628393  -0.257397418816  # OT
-    2242     576    27     0.417    18.0952838827   -12.7717461164  -0.257397418816  # HT
-    2243     576    27     0.417    16.5813832281   -12.7717461164  -0.257397418816  # HT
-    2244     577    28    -0.834     14.875128393   -10.8944232307  -0.257397418816  # OT
-    2245     577    27     0.417    15.6320787203    -10.308540954  -0.257397418816  # HT
-    2246     577    27     0.417    14.1181780658    -10.308540954  -0.257397418816  # HT
-    2247     578    28    -0.834     14.875128393    -13.357628393    2.20580774355  # OT
-    2248     578    27     0.417    15.6320787203   -12.7717461164    2.20580774355  # HT
-    2249     578    27     0.417    14.1181780658   -12.7717461164    2.20580774355  # HT
-    2250     579    28    -0.834    17.3383335554   -10.8944232307    2.20580774355  # OT
-    2251     579    27     0.417    18.0952838827    -10.308540954    2.20580774355  # HT
-    2252     579    27     0.417    16.5813832281    -10.308540954    2.20580774355  # HT
-    2253     580    28    -0.834    17.3383335554    -13.357628393    4.66901290592  # OT
-    2254     580    27     0.417    18.0952838827   -12.7717461164    4.66901290592  # HT
-    2255     580    27     0.417    16.5813832281   -12.7717461164    4.66901290592  # HT
-    2256     581    28    -0.834     14.875128393   -10.8944232307    4.66901290592  # OT
-    2257     581    27     0.417    15.6320787203    -10.308540954    4.66901290592  # HT
-    2258     581    27     0.417    14.1181780658    -10.308540954    4.66901290592  # HT
-    2259     582    28    -0.834     14.875128393    -13.357628393    7.13221806829  # OT
-    2260     582    27     0.417    15.6320787203   -12.7717461164    7.13221806829  # HT
-    2261     582    27     0.417    14.1181780658   -12.7717461164    7.13221806829  # HT
-    2262     583    28    -0.834    17.3383335554   -10.8944232307    7.13221806829  # OT
-    2263     583    27     0.417    18.0952838827    -10.308540954    7.13221806829  # HT
-    2264     583    27     0.417    16.5813832281    -10.308540954    7.13221806829  # HT
-    2265     584    28    -0.834    17.3383335554    -13.357628393    9.59542323066  # OT
-    2266     584    27     0.417    18.0952838827   -12.7717461164    9.59542323066  # HT
-    2267     584    27     0.417    16.5813832281   -12.7717461164    9.59542323066  # HT
-    2268     585    28    -0.834     14.875128393   -10.8944232307    9.59542323066  # OT
-    2269     585    27     0.417    15.6320787203    -10.308540954    9.59542323066  # HT
-    2270     585    27     0.417    14.1181780658    -10.308540954    9.59542323066  # HT
-    2271     586    28    -0.834     14.875128393   -8.43121806829   -12.5734232307  # OT
-    2272     586    27     0.417    15.6320787203   -7.84533579167   -12.5734232307  # HT
-    2273     586    27     0.417    14.1181780658   -7.84533579167   -12.5734232307  # HT
-    2274     587    28    -0.834    17.3383335554   -5.96801290592   -12.5734232307  # OT
-    2275     587    27     0.417    18.0952838827    -5.3821306293   -12.5734232307  # HT
-    2276     587    27     0.417    16.5813832281    -5.3821306293   -12.5734232307  # HT
-    2277     588    28    -0.834    17.3383335554   -8.43121806829   -10.1102180683  # OT
-    2278     588    27     0.417    18.0952838827   -7.84533579167   -10.1102180683  # HT
-    2279     588    27     0.417    16.5813832281   -7.84533579167   -10.1102180683  # HT
-    2280     589    28    -0.834     14.875128393   -5.96801290592   -10.1102180683  # OT
-    2281     589    27     0.417    15.6320787203    -5.3821306293   -10.1102180683  # HT
-    2282     589    27     0.417    14.1181780658    -5.3821306293   -10.1102180683  # HT
-    2283     590    28    -0.834     14.875128393   -8.43121806829   -7.64701290592  # OT
-    2284     590    27     0.417    15.6320787203   -7.84533579167   -7.64701290592  # HT
-    2285     590    27     0.417    14.1181780658   -7.84533579167   -7.64701290592  # HT
-    2286     591    28    -0.834    17.3383335554   -5.96801290592   -7.64701290592  # OT
-    2287     591    27     0.417    18.0952838827    -5.3821306293   -7.64701290592  # HT
-    2288     591    27     0.417    16.5813832281    -5.3821306293   -7.64701290592  # HT
-    2289     592    28    -0.834    17.3383335554   -8.43121806829   -5.18380774355  # OT
-    2290     592    27     0.417    18.0952838827   -7.84533579167   -5.18380774355  # HT
-    2291     592    27     0.417    16.5813832281   -7.84533579167   -5.18380774355  # HT
-    2292     593    28    -0.834     14.875128393   -8.43121806829   -2.72060258118  # OT
-    2293     593    27     0.417    15.6320787203   -7.84533579167   -2.72060258118  # HT
-    2294     593    27     0.417    14.1181780658   -7.84533579167   -2.72060258118  # HT
-    2295     594    28    -0.834    17.3383335554   -8.43121806829  -0.257397418816  # OT
-    2296     594    27     0.417    18.0952838827   -7.84533579167  -0.257397418816  # HT
-    2297     594    27     0.417    16.5813832281   -7.84533579167  -0.257397418816  # HT
-    2298     595    28    -0.834    17.3383335554   -8.43121806829    4.66901290592  # OT
-    2299     595    27     0.417    18.0952838827   -7.84533579167    4.66901290592  # HT
-    2300     595    27     0.417    16.5813832281   -7.84533579167    4.66901290592  # HT
-    2301     596    28    -0.834     14.875128393   -8.43121806829    7.13221806829  # OT
-    2302     596    27     0.417    15.6320787203   -7.84533579167    7.13221806829  # HT
-    2303     596    27     0.417    14.1181780658   -7.84533579167    7.13221806829  # HT
-    2304     597    28    -0.834    17.3383335554   -5.96801290592    7.13221806829  # OT
-    2305     597    27     0.417    18.0952838827    -5.3821306293    7.13221806829  # HT
-    2306     597    27     0.417    16.5813832281    -5.3821306293    7.13221806829  # HT
-    2307     598    28    -0.834    17.3383335554   -8.43121806829    9.59542323066  # OT
-    2308     598    27     0.417    18.0952838827   -7.84533579167    9.59542323066  # HT
-    2309     598    27     0.417    16.5813832281   -7.84533579167    9.59542323066  # HT
-    2310     599    28    -0.834     14.875128393   -5.96801290592    9.59542323066  # OT
-    2311     599    27     0.417    15.6320787203    -5.3821306293    9.59542323066  # HT
-    2312     599    27     0.417    14.1181780658    -5.3821306293    9.59542323066  # HT
-    2313     600    28    -0.834     14.875128393   -3.50480774355   -12.5734232307  # OT
-    2314     600    27     0.417    15.6320787203   -2.91892546693   -12.5734232307  # HT
-    2315     600    27     0.417    14.1181780658   -2.91892546693   -12.5734232307  # HT
-    2316     601    28    -0.834    17.3383335554   -1.04160258118   -12.5734232307  # OT
-    2317     601    27     0.417    18.0952838827  -0.455720304566   -12.5734232307  # HT
-    2318     601    27     0.417    16.5813832281  -0.455720304566   -12.5734232307  # HT
-    2319     602    28    -0.834    17.3383335554   -3.50480774355   -10.1102180683  # OT
-    2320     602    27     0.417    18.0952838827   -2.91892546693   -10.1102180683  # HT
-    2321     602    27     0.417    16.5813832281   -2.91892546693   -10.1102180683  # HT
-    2322     603    28    -0.834     14.875128393   -1.04160258118   -10.1102180683  # OT
-    2323     603    27     0.417    15.6320787203  -0.455720304566   -10.1102180683  # HT
-    2324     603    27     0.417    14.1181780658  -0.455720304566   -10.1102180683  # HT
-    2325     604    28    -0.834     14.875128393   -3.50480774355   -7.64701290592  # OT
-    2326     604    27     0.417    15.6320787203   -2.91892546693   -7.64701290592  # HT
-    2327     604    27     0.417    14.1181780658   -2.91892546693   -7.64701290592  # HT
-    2328     605    28    -0.834    17.3383335554   -1.04160258118   -7.64701290592  # OT
-    2329     605    27     0.417    18.0952838827  -0.455720304566   -7.64701290592  # HT
-    2330     605    27     0.417    16.5813832281  -0.455720304566   -7.64701290592  # HT
-    2331     606    28    -0.834     14.875128393   -1.04160258118   -5.18380774355  # OT
-    2332     606    27     0.417    15.6320787203  -0.455720304566   -5.18380774355  # HT
-    2333     606    27     0.417    14.1181780658  -0.455720304566   -5.18380774355  # HT
-    2334     607    28    -0.834    17.3383335554   -1.04160258118   -2.72060258118  # OT
-    2335     607    27     0.417    18.0952838827  -0.455720304566   -2.72060258118  # HT
-    2336     607    27     0.417    16.5813832281  -0.455720304566   -2.72060258118  # HT
-    2337     608    28    -0.834    17.3383335554   -1.04160258118    7.13221806829  # OT
-    2338     608    27     0.417    18.0952838827  -0.455720304566    7.13221806829  # HT
-    2339     608    27     0.417    16.5813832281  -0.455720304566    7.13221806829  # HT
-    2340     609    28    -0.834    17.3383335554   -3.50480774355    9.59542323066  # OT
-    2341     609    27     0.417    18.0952838827   -2.91892546693    9.59542323066  # HT
-    2342     609    27     0.417    16.5813832281   -2.91892546693    9.59542323066  # HT
-    2343     610    28    -0.834     14.875128393    1.42160258118   -12.5734232307  # OT
-    2344     610    27     0.417    15.6320787203     2.0074848578   -12.5734232307  # HT
-    2345     610    27     0.417    14.1181780658     2.0074848578   -12.5734232307  # HT
-    2346     611    28    -0.834    17.3383335554    3.88480774355   -12.5734232307  # OT
-    2347     611    27     0.417    18.0952838827    4.47069002017   -12.5734232307  # HT
-    2348     611    27     0.417    16.5813832281    4.47069002017   -12.5734232307  # HT
-    2349     612    28    -0.834    17.3383335554    1.42160258118   -10.1102180683  # OT
-    2350     612    27     0.417    18.0952838827     2.0074848578   -10.1102180683  # HT
-    2351     612    27     0.417    16.5813832281     2.0074848578   -10.1102180683  # HT
-    2352     613    28    -0.834     14.875128393    3.88480774355   -10.1102180683  # OT
-    2353     613    27     0.417    15.6320787203    4.47069002017   -10.1102180683  # HT
-    2354     613    27     0.417    14.1181780658    4.47069002017   -10.1102180683  # HT
-    2355     614    28    -0.834     14.875128393    1.42160258118   -7.64701290592  # OT
-    2356     614    27     0.417    15.6320787203     2.0074848578   -7.64701290592  # HT
-    2357     614    27     0.417    14.1181780658     2.0074848578   -7.64701290592  # HT
-    2358     615    28    -0.834    17.3383335554    3.88480774355   -7.64701290592  # OT
-    2359     615    27     0.417    18.0952838827    4.47069002017   -7.64701290592  # HT
-    2360     615    27     0.417    16.5813832281    4.47069002017   -7.64701290592  # HT
-    2361     616    28    -0.834    17.3383335554    1.42160258118   -5.18380774355  # OT
-    2362     616    27     0.417    18.0952838827     2.0074848578   -5.18380774355  # HT
-    2363     616    27     0.417    16.5813832281     2.0074848578   -5.18380774355  # HT
-    2364     617    30         1    17.3383335554    3.88480774355   -2.72060258118  # SOD
-    2365     618    28    -0.834    17.3383335554    3.88480774355    2.20580774355  # OT
-    2366     618    27     0.417    18.0952838827    4.47069002017    2.20580774355  # HT
-    2367     618    27     0.417    16.5813832281    4.47069002017    2.20580774355  # HT
-    2368     619    28    -0.834    17.3383335554    3.88480774355    7.13221806829  # OT
-    2369     619    27     0.417    18.0952838827    4.47069002017    7.13221806829  # HT
-    2370     619    27     0.417    16.5813832281    4.47069002017    7.13221806829  # HT
-    2371     620    28    -0.834    17.3383335554    1.42160258118    9.59542323066  # OT
-    2372     620    27     0.417    18.0952838827     2.0074848578    9.59542323066  # HT
-    2373     620    27     0.417    16.5813832281     2.0074848578    9.59542323066  # HT
-    2374     621    28    -0.834     14.875128393    3.88480774355    9.59542323066  # OT
-    2375     621    27     0.417    15.6320787203    4.47069002017    9.59542323066  # HT
-    2376     621    27     0.417    14.1181780658    4.47069002017    9.59542323066  # HT
-    2377     622    28    -0.834     14.875128393    6.34801290592   -12.5734232307  # OT
-    2378     622    27     0.417    15.6320787203    6.93389518254   -12.5734232307  # HT
-    2379     622    27     0.417    14.1181780658    6.93389518254   -12.5734232307  # HT
-    2380     623    28    -0.834    17.3383335554    8.81121806829   -12.5734232307  # OT
-    2381     623    27     0.417    18.0952838827    9.39710034491   -12.5734232307  # HT
-    2382     623    27     0.417    16.5813832281    9.39710034491   -12.5734232307  # HT
-    2383     624    28    -0.834    17.3383335554    6.34801290592   -10.1102180683  # OT
-    2384     624    27     0.417    18.0952838827    6.93389518254   -10.1102180683  # HT
-    2385     624    27     0.417    16.5813832281    6.93389518254   -10.1102180683  # HT
-    2386     625    28    -0.834     14.875128393    8.81121806829   -10.1102180683  # OT
-    2387     625    27     0.417    15.6320787203    9.39710034491   -10.1102180683  # HT
-    2388     625    27     0.417    14.1181780658    9.39710034491   -10.1102180683  # HT
-    2389     626    28    -0.834     14.875128393    6.34801290592   -7.64701290592  # OT
-    2390     626    27     0.417    15.6320787203    6.93389518254   -7.64701290592  # HT
-    2391     626    27     0.417    14.1181780658    6.93389518254   -7.64701290592  # HT
-    2392     627    28    -0.834    17.3383335554    8.81121806829   -7.64701290592  # OT
-    2393     627    27     0.417    18.0952838827    9.39710034491   -7.64701290592  # HT
-    2394     627    27     0.417    16.5813832281    9.39710034491   -7.64701290592  # HT
-    2395     628    28    -0.834    17.3383335554    6.34801290592   -5.18380774355  # OT
-    2396     628    27     0.417    18.0952838827    6.93389518254   -5.18380774355  # HT
-    2397     628    27     0.417    16.5813832281    6.93389518254   -5.18380774355  # HT
-    2398     629    28    -0.834     14.875128393    8.81121806829   -5.18380774355  # OT
-    2399     629    27     0.417    15.6320787203    9.39710034491   -5.18380774355  # HT
-    2400     629    27     0.417    14.1181780658    9.39710034491   -5.18380774355  # HT
-    2401     630    28    -0.834     14.875128393    6.34801290592   -2.72060258118  # OT
-    2402     630    27     0.417    15.6320787203    6.93389518254   -2.72060258118  # HT
-    2403     630    27     0.417    14.1181780658    6.93389518254   -2.72060258118  # HT
-    2404     631    28    -0.834    17.3383335554    8.81121806829   -2.72060258118  # OT
-    2405     631    27     0.417    18.0952838827    9.39710034491   -2.72060258118  # HT
-    2406     631    27     0.417    16.5813832281    9.39710034491   -2.72060258118  # HT
-    2407     632    28    -0.834    17.3383335554    6.34801290592  -0.257397418816  # OT
-    2408     632    27     0.417    18.0952838827    6.93389518254  -0.257397418816  # HT
-    2409     632    27     0.417    16.5813832281    6.93389518254  -0.257397418816  # HT
-    2410     633    28    -0.834     14.875128393    8.81121806829  -0.257397418816  # OT
-    2411     633    27     0.417    15.6320787203    9.39710034491  -0.257397418816  # HT
-    2412     633    27     0.417    14.1181780658    9.39710034491  -0.257397418816  # HT
-    2413     634    28    -0.834    17.3383335554    8.81121806829    2.20580774355  # OT
-    2414     634    27     0.417    18.0952838827    9.39710034491    2.20580774355  # HT
-    2415     634    27     0.417    16.5813832281    9.39710034491    2.20580774355  # HT
-    2416     635    28    -0.834    17.3383335554    6.34801290592    4.66901290592  # OT
-    2417     635    27     0.417    18.0952838827    6.93389518254    4.66901290592  # HT
-    2418     635    27     0.417    16.5813832281    6.93389518254    4.66901290592  # HT
-    2419     636    28    -0.834     14.875128393    8.81121806829    4.66901290592  # OT
-    2420     636    27     0.417    15.6320787203    9.39710034491    4.66901290592  # HT
-    2421     636    27     0.417    14.1181780658    9.39710034491    4.66901290592  # HT
-    2422     637    28    -0.834     14.875128393    6.34801290592    7.13221806829  # OT
-    2423     637    27     0.417    15.6320787203    6.93389518254    7.13221806829  # HT
-    2424     637    27     0.417    14.1181780658    6.93389518254    7.13221806829  # HT
-    2425     638    28    -0.834    17.3383335554    8.81121806829    7.13221806829  # OT
-    2426     638    27     0.417    18.0952838827    9.39710034491    7.13221806829  # HT
-    2427     638    27     0.417    16.5813832281    9.39710034491    7.13221806829  # HT
-    2428     639    28    -0.834    17.3383335554    6.34801290592    9.59542323066  # OT
-    2429     639    27     0.417    18.0952838827    6.93389518254    9.59542323066  # HT
-    2430     639    27     0.417    16.5813832281    6.93389518254    9.59542323066  # HT
-    2431     640    28    -0.834     14.875128393    8.81121806829    9.59542323066  # OT
-    2432     640    27     0.417    15.6320787203    9.39710034491    9.59542323066  # HT
-    2433     640    27     0.417    14.1181780658    9.39710034491    9.59542323066  # HT
-    2434     641    28    -0.834     14.875128393    11.2744232307   -12.5734232307  # OT
-    2435     641    27     0.417    15.6320787203    11.8603055073   -12.5734232307  # HT
-    2436     641    27     0.417    14.1181780658    11.8603055073   -12.5734232307  # HT
-    2437     642    28    -0.834    17.3383335554     13.737628393   -12.5734232307  # OT
-    2438     642    27     0.417    18.0952838827    14.3235106696   -12.5734232307  # HT
-    2439     642    27     0.417    16.5813832281    14.3235106696   -12.5734232307  # HT
-    2440     643    28    -0.834    17.3383335554    11.2744232307   -10.1102180683  # OT
-    2441     643    27     0.417    18.0952838827    11.8603055073   -10.1102180683  # HT
-    2442     643    27     0.417    16.5813832281    11.8603055073   -10.1102180683  # HT
-    2443     644    28    -0.834     14.875128393     13.737628393   -10.1102180683  # OT
-    2444     644    27     0.417    15.6320787203    14.3235106696   -10.1102180683  # HT
-    2445     644    27     0.417    14.1181780658    14.3235106696   -10.1102180683  # HT
-    2446     645    28    -0.834     14.875128393    11.2744232307   -7.64701290592  # OT
-    2447     645    27     0.417    15.6320787203    11.8603055073   -7.64701290592  # HT
-    2448     645    27     0.417    14.1181780658    11.8603055073   -7.64701290592  # HT
-    2449     646    28    -0.834    17.3383335554     13.737628393   -7.64701290592  # OT
-    2450     646    27     0.417    18.0952838827    14.3235106696   -7.64701290592  # HT
-    2451     646    27     0.417    16.5813832281    14.3235106696   -7.64701290592  # HT
-    2452     647    28    -0.834    17.3383335554    11.2744232307   -5.18380774355  # OT
-    2453     647    27     0.417    18.0952838827    11.8603055073   -5.18380774355  # HT
-    2454     647    27     0.417    16.5813832281    11.8603055073   -5.18380774355  # HT
-    2455     648    28    -0.834     14.875128393     13.737628393   -5.18380774355  # OT
-    2456     648    27     0.417    15.6320787203    14.3235106696   -5.18380774355  # HT
-    2457     648    27     0.417    14.1181780658    14.3235106696   -5.18380774355  # HT
-    2458     649    28    -0.834     14.875128393    11.2744232307   -2.72060258118  # OT
-    2459     649    27     0.417    15.6320787203    11.8603055073   -2.72060258118  # HT
-    2460     649    27     0.417    14.1181780658    11.8603055073   -2.72060258118  # HT
-    2461     650    28    -0.834    17.3383335554     13.737628393   -2.72060258118  # OT
-    2462     650    27     0.417    18.0952838827    14.3235106696   -2.72060258118  # HT
-    2463     650    27     0.417    16.5813832281    14.3235106696   -2.72060258118  # HT
-    2464     651    28    -0.834    17.3383335554    11.2744232307  -0.257397418816  # OT
-    2465     651    27     0.417    18.0952838827    11.8603055073  -0.257397418816  # HT
-    2466     651    27     0.417    16.5813832281    11.8603055073  -0.257397418816  # HT
-    2467     652    28    -0.834     14.875128393     13.737628393  -0.257397418816  # OT
-    2468     652    27     0.417    15.6320787203    14.3235106696  -0.257397418816  # HT
-    2469     652    27     0.417    14.1181780658    14.3235106696  -0.257397418816  # HT
-    2470     653    28    -0.834     14.875128393    11.2744232307    2.20580774355  # OT
-    2471     653    27     0.417    15.6320787203    11.8603055073    2.20580774355  # HT
-    2472     653    27     0.417    14.1181780658    11.8603055073    2.20580774355  # HT
-    2473     654    28    -0.834    17.3383335554     13.737628393    2.20580774355  # OT
-    2474     654    27     0.417    18.0952838827    14.3235106696    2.20580774355  # HT
-    2475     654    27     0.417    16.5813832281    14.3235106696    2.20580774355  # HT
-    2476     655    28    -0.834    17.3383335554    11.2744232307    4.66901290592  # OT
-    2477     655    27     0.417    18.0952838827    11.8603055073    4.66901290592  # HT
-    2478     655    27     0.417    16.5813832281    11.8603055073    4.66901290592  # HT
-    2479     656    28    -0.834     14.875128393     13.737628393    4.66901290592  # OT
-    2480     656    27     0.417    15.6320787203    14.3235106696    4.66901290592  # HT
-    2481     656    27     0.417    14.1181780658    14.3235106696    4.66901290592  # HT
-    2482     657    28    -0.834     14.875128393    11.2744232307    7.13221806829  # OT
-    2483     657    27     0.417    15.6320787203    11.8603055073    7.13221806829  # HT
-    2484     657    27     0.417    14.1181780658    11.8603055073    7.13221806829  # HT
-    2485     658    28    -0.834    17.3383335554     13.737628393    7.13221806829  # OT
-    2486     658    27     0.417    18.0952838827    14.3235106696    7.13221806829  # HT
-    2487     658    27     0.417    16.5813832281    14.3235106696    7.13221806829  # HT
-    2488     659    28    -0.834    17.3383335554    11.2744232307    9.59542323066  # OT
-    2489     659    27     0.417    18.0952838827    11.8603055073    9.59542323066  # HT
-    2490     659    27     0.417    16.5813832281    11.8603055073    9.59542323066  # HT
-    2491     660    28    -0.834     14.875128393     13.737628393    9.59542323066  # OT
-    2492     660    27     0.417    15.6320787203    14.3235106696    9.59542323066  # HT
-    2493     660    27     0.417    14.1181780658    14.3235106696    9.59542323066  # HT
-    2494     661    28    -0.834    19.8015387178    -13.357628393   -12.5734232307  # OT
-    2495     661    27     0.417     20.558489045   -12.7717461164   -12.5734232307  # HT
-    2496     661    27     0.417    19.0445883905   -12.7717461164   -12.5734232307  # HT
-    2497     662    30         1    22.2647438801   -10.8944232307   -12.5734232307  # SOD
+     886     123    30         1   -17.1465387178    -13.357628393  -0.257397418816  # SOD
+     887     124    28    -0.834   -19.6097438801   -10.8944232307  -0.257397418816  # OT
+     888     124    27     0.417   -18.8527935529    -10.308540954  -0.257397418816  # HT
+     889     124    27     0.417   -20.3666942074    -10.308540954  -0.257397418816  # HT
+     890     125    28    -0.834   -19.6097438801    -13.357628393    2.20580774355  # OT
+     891     125    27     0.417   -18.8527935529   -12.7717461164    2.20580774355  # HT
+     892     125    27     0.417   -20.3666942074   -12.7717461164    2.20580774355  # HT
+     893     126    28    -0.834   -17.1465387178   -10.8944232307    2.20580774355  # OT
+     894     126    27     0.417   -16.3895883905    -10.308540954    2.20580774355  # HT
+     895     126    27     0.417    -17.903489045    -10.308540954    2.20580774355  # HT
+     896     127    28    -0.834   -17.1465387178    -13.357628393    4.66901290592  # OT
+     897     127    27     0.417   -16.3895883905   -12.7717461164    4.66901290592  # HT
+     898     127    27     0.417    -17.903489045   -12.7717461164    4.66901290592  # HT
+     899     128    28    -0.834   -19.6097438801   -10.8944232307    4.66901290592  # OT
+     900     128    27     0.417   -18.8527935529    -10.308540954    4.66901290592  # HT
+     901     128    27     0.417   -20.3666942074    -10.308540954    4.66901290592  # HT
+     902     129    28    -0.834   -19.6097438801    -13.357628393    7.13221806829  # OT
+     903     129    27     0.417   -18.8527935529   -12.7717461164    7.13221806829  # HT
+     904     129    27     0.417   -20.3666942074   -12.7717461164    7.13221806829  # HT
+     905     130    28    -0.834   -17.1465387178   -10.8944232307    7.13221806829  # OT
+     906     130    27     0.417   -16.3895883905    -10.308540954    7.13221806829  # HT
+     907     130    27     0.417    -17.903489045    -10.308540954    7.13221806829  # HT
+     908     131    28    -0.834   -17.1465387178    -13.357628393    9.59542323066  # OT
+     909     131    27     0.417   -16.3895883905   -12.7717461164    9.59542323066  # HT
+     910     131    27     0.417    -17.903489045   -12.7717461164    9.59542323066  # HT
+     911     132    28    -0.834   -19.6097438801   -10.8944232307    9.59542323066  # OT
+     912     132    27     0.417   -18.8527935529    -10.308540954    9.59542323066  # HT
+     913     132    27     0.417   -20.3666942074    -10.308540954    9.59542323066  # HT
+     914     133    28    -0.834   -19.6097438801   -8.43121806829   -12.5734232307  # OT
+     915     133    27     0.417   -18.8527935529   -7.84533579167   -12.5734232307  # HT
+     916     133    27     0.417   -20.3666942074   -7.84533579167   -12.5734232307  # HT
+     917     134    28    -0.834   -17.1465387178   -5.96801290592   -12.5734232307  # OT
+     918     134    27     0.417   -16.3895883905    -5.3821306293   -12.5734232307  # HT
+     919     134    27     0.417    -17.903489045    -5.3821306293   -12.5734232307  # HT
+     920     135    28    -0.834   -17.1465387178   -8.43121806829   -10.1102180683  # OT
+     921     135    27     0.417   -16.3895883905   -7.84533579167   -10.1102180683  # HT
+     922     135    27     0.417    -17.903489045   -7.84533579167   -10.1102180683  # HT
+     923     136    28    -0.834   -19.6097438801   -5.96801290592   -10.1102180683  # OT
+     924     136    27     0.417   -18.8527935529    -5.3821306293   -10.1102180683  # HT
+     925     136    27     0.417   -20.3666942074    -5.3821306293   -10.1102180683  # HT
+     926     137    28    -0.834   -19.6097438801   -8.43121806829   -7.64701290592  # OT
+     927     137    27     0.417   -18.8527935529   -7.84533579167   -7.64701290592  # HT
+     928     137    27     0.417   -20.3666942074   -7.84533579167   -7.64701290592  # HT
+     929     138    28    -0.834   -17.1465387178   -5.96801290592   -7.64701290592  # OT
+     930     138    27     0.417   -16.3895883905    -5.3821306293   -7.64701290592  # HT
+     931     138    27     0.417    -17.903489045    -5.3821306293   -7.64701290592  # HT
+     932     139    28    -0.834   -17.1465387178   -8.43121806829   -5.18380774355  # OT
+     933     139    27     0.417   -16.3895883905   -7.84533579167   -5.18380774355  # HT
+     934     139    27     0.417    -17.903489045   -7.84533579167   -5.18380774355  # HT
+     935     140    28    -0.834   -19.6097438801   -5.96801290592   -5.18380774355  # OT
+     936     140    27     0.417   -18.8527935529    -5.3821306293   -5.18380774355  # HT
+     937     140    27     0.417   -20.3666942074    -5.3821306293   -5.18380774355  # HT
+     938     141    28    -0.834   -19.6097438801   -8.43121806829   -2.72060258118  # OT
+     939     141    27     0.417   -18.8527935529   -7.84533579167   -2.72060258118  # HT
+     940     141    27     0.417   -20.3666942074   -7.84533579167   -2.72060258118  # HT
+     941     142    28    -0.834   -17.1465387178   -5.96801290592   -2.72060258118  # OT
+     942     142    27     0.417   -16.3895883905    -5.3821306293   -2.72060258118  # HT
+     943     142    27     0.417    -17.903489045    -5.3821306293   -2.72060258118  # HT
+     944     143    28    -0.834   -17.1465387178   -8.43121806829  -0.257397418816  # OT
+     945     143    27     0.417   -16.3895883905   -7.84533579167  -0.257397418816  # HT
+     946     143    27     0.417    -17.903489045   -7.84533579167  -0.257397418816  # HT
+     947     144    28    -0.834   -19.6097438801   -5.96801290592  -0.257397418816  # OT
+     948     144    27     0.417   -18.8527935529    -5.3821306293  -0.257397418816  # HT
+     949     144    27     0.417   -20.3666942074    -5.3821306293  -0.257397418816  # HT
+     950     145    28    -0.834   -19.6097438801   -8.43121806829    2.20580774355  # OT
+     951     145    27     0.417   -18.8527935529   -7.84533579167    2.20580774355  # HT
+     952     145    27     0.417   -20.3666942074   -7.84533579167    2.20580774355  # HT
+     953     146    28    -0.834   -17.1465387178   -5.96801290592    2.20580774355  # OT
+     954     146    27     0.417   -16.3895883905    -5.3821306293    2.20580774355  # HT
+     955     146    27     0.417    -17.903489045    -5.3821306293    2.20580774355  # HT
+     956     147    28    -0.834   -17.1465387178   -8.43121806829    4.66901290592  # OT
+     957     147    27     0.417   -16.3895883905   -7.84533579167    4.66901290592  # HT
+     958     147    27     0.417    -17.903489045   -7.84533579167    4.66901290592  # HT
+     959     148    28    -0.834   -19.6097438801   -5.96801290592    4.66901290592  # OT
+     960     148    27     0.417   -18.8527935529    -5.3821306293    4.66901290592  # HT
+     961     148    27     0.417   -20.3666942074    -5.3821306293    4.66901290592  # HT
+     962     149    28    -0.834   -19.6097438801   -8.43121806829    7.13221806829  # OT
+     963     149    27     0.417   -18.8527935529   -7.84533579167    7.13221806829  # HT
+     964     149    27     0.417   -20.3666942074   -7.84533579167    7.13221806829  # HT
+     965     150    28    -0.834   -17.1465387178   -5.96801290592    7.13221806829  # OT
+     966     150    27     0.417   -16.3895883905    -5.3821306293    7.13221806829  # HT
+     967     150    27     0.417    -17.903489045    -5.3821306293    7.13221806829  # HT
+     968     151    28    -0.834   -17.1465387178   -8.43121806829    9.59542323066  # OT
+     969     151    27     0.417   -16.3895883905   -7.84533579167    9.59542323066  # HT
+     970     151    27     0.417    -17.903489045   -7.84533579167    9.59542323066  # HT
+     971     152    28    -0.834   -19.6097438801   -5.96801290592    9.59542323066  # OT
+     972     152    27     0.417   -18.8527935529    -5.3821306293    9.59542323066  # HT
+     973     152    27     0.417   -20.3666942074    -5.3821306293    9.59542323066  # HT
+     974     153    28    -0.834   -19.6097438801   -3.50480774355   -12.5734232307  # OT
+     975     153    27     0.417   -18.8527935529   -2.91892546693   -12.5734232307  # HT
+     976     153    27     0.417   -20.3666942074   -2.91892546693   -12.5734232307  # HT
+     977     154    28    -0.834   -17.1465387178   -1.04160258118   -12.5734232307  # OT
+     978     154    27     0.417   -16.3895883905  -0.455720304566   -12.5734232307  # HT
+     979     154    27     0.417    -17.903489045  -0.455720304566   -12.5734232307  # HT
+     980     155    28    -0.834   -17.1465387178   -3.50480774355   -10.1102180683  # OT
+     981     155    27     0.417   -16.3895883905   -2.91892546693   -10.1102180683  # HT
+     982     155    27     0.417    -17.903489045   -2.91892546693   -10.1102180683  # HT
+     983     156    28    -0.834   -19.6097438801   -1.04160258118   -10.1102180683  # OT
+     984     156    27     0.417   -18.8527935529  -0.455720304566   -10.1102180683  # HT
+     985     156    27     0.417   -20.3666942074  -0.455720304566   -10.1102180683  # HT
+     986     157    28    -0.834   -19.6097438801   -3.50480774355   -7.64701290592  # OT
+     987     157    27     0.417   -18.8527935529   -2.91892546693   -7.64701290592  # HT
+     988     157    27     0.417   -20.3666942074   -2.91892546693   -7.64701290592  # HT
+     989     158    28    -0.834   -17.1465387178   -1.04160258118   -7.64701290592  # OT
+     990     158    27     0.417   -16.3895883905  -0.455720304566   -7.64701290592  # HT
+     991     158    27     0.417    -17.903489045  -0.455720304566   -7.64701290592  # HT
+     992     159    28    -0.834   -17.1465387178   -3.50480774355   -5.18380774355  # OT
+     993     159    27     0.417   -16.3895883905   -2.91892546693   -5.18380774355  # HT
+     994     159    27     0.417    -17.903489045   -2.91892546693   -5.18380774355  # HT
+     995     160    30         1   -19.6097438801   -1.04160258118   -5.18380774355  # SOD
+     996     161    28    -0.834   -19.6097438801   -3.50480774355   -2.72060258118  # OT
+     997     161    27     0.417   -18.8527935529   -2.91892546693   -2.72060258118  # HT
+     998     161    27     0.417   -20.3666942074   -2.91892546693   -2.72060258118  # HT
+     999     162    28    -0.834   -17.1465387178   -1.04160258118   -2.72060258118  # OT
+    1000     162    27     0.417   -16.3895883905  -0.455720304566   -2.72060258118  # HT
+    1001     162    27     0.417    -17.903489045  -0.455720304566   -2.72060258118  # HT
+    1002     163    28    -0.834   -17.1465387178   -3.50480774355  -0.257397418816  # OT
+    1003     163    27     0.417   -16.3895883905   -2.91892546693  -0.257397418816  # HT
+    1004     163    27     0.417    -17.903489045   -2.91892546693  -0.257397418816  # HT
+    1005     164    28    -0.834   -19.6097438801   -3.50480774355    2.20580774355  # OT
+    1006     164    27     0.417   -18.8527935529   -2.91892546693    2.20580774355  # HT
+    1007     164    27     0.417   -20.3666942074   -2.91892546693    2.20580774355  # HT
+    1008     165    28    -0.834   -17.1465387178   -3.50480774355    4.66901290592  # OT
+    1009     165    27     0.417   -16.3895883905   -2.91892546693    4.66901290592  # HT
+    1010     165    27     0.417    -17.903489045   -2.91892546693    4.66901290592  # HT
+    1011     166    28    -0.834   -19.6097438801   -1.04160258118    4.66901290592  # OT
+    1012     166    27     0.417   -18.8527935529  -0.455720304566    4.66901290592  # HT
+    1013     166    27     0.417   -20.3666942074  -0.455720304566    4.66901290592  # HT
+    1014     167    28    -0.834   -19.6097438801   -3.50480774355    7.13221806829  # OT
+    1015     167    27     0.417   -18.8527935529   -2.91892546693    7.13221806829  # HT
+    1016     167    27     0.417   -20.3666942074   -2.91892546693    7.13221806829  # HT
+    1017     168    28    -0.834   -17.1465387178   -1.04160258118    7.13221806829  # OT
+    1018     168    27     0.417   -16.3895883905  -0.455720304566    7.13221806829  # HT
+    1019     168    27     0.417    -17.903489045  -0.455720304566    7.13221806829  # HT
+    1020     169    28    -0.834   -17.1465387178   -3.50480774355    9.59542323066  # OT
+    1021     169    27     0.417   -16.3895883905   -2.91892546693    9.59542323066  # HT
+    1022     169    27     0.417    -17.903489045   -2.91892546693    9.59542323066  # HT
+    1023     170    28    -0.834   -19.6097438801   -1.04160258118    9.59542323066  # OT
+    1024     170    27     0.417   -18.8527935529  -0.455720304566    9.59542323066  # HT
+    1025     170    27     0.417   -20.3666942074  -0.455720304566    9.59542323066  # HT
+    1026     171    28    -0.834   -19.6097438801    1.42160258118   -12.5734232307  # OT
+    1027     171    27     0.417   -18.8527935529     2.0074848578   -12.5734232307  # HT
+    1028     171    27     0.417   -20.3666942074     2.0074848578   -12.5734232307  # HT
+    1029     172    28    -0.834   -17.1465387178    3.88480774355   -12.5734232307  # OT
+    1030     172    27     0.417   -16.3895883905    4.47069002017   -12.5734232307  # HT
+    1031     172    27     0.417    -17.903489045    4.47069002017   -12.5734232307  # HT
+    1032     173    28    -0.834   -17.1465387178    1.42160258118   -10.1102180683  # OT
+    1033     173    27     0.417   -16.3895883905     2.0074848578   -10.1102180683  # HT
+    1034     173    27     0.417    -17.903489045     2.0074848578   -10.1102180683  # HT
+    1035     174    28    -0.834   -19.6097438801    3.88480774355   -10.1102180683  # OT
+    1036     174    27     0.417   -18.8527935529    4.47069002017   -10.1102180683  # HT
+    1037     174    27     0.417   -20.3666942074    4.47069002017   -10.1102180683  # HT
+    1038     175    28    -0.834   -19.6097438801    1.42160258118   -7.64701290592  # OT
+    1039     175    27     0.417   -18.8527935529     2.0074848578   -7.64701290592  # HT
+    1040     175    27     0.417   -20.3666942074     2.0074848578   -7.64701290592  # HT
+    1041     176    28    -0.834   -17.1465387178    3.88480774355   -7.64701290592  # OT
+    1042     176    27     0.417   -16.3895883905    4.47069002017   -7.64701290592  # HT
+    1043     176    27     0.417    -17.903489045    4.47069002017   -7.64701290592  # HT
+    1044     177    28    -0.834   -17.1465387178    1.42160258118   -5.18380774355  # OT
+    1045     177    27     0.417   -16.3895883905     2.0074848578   -5.18380774355  # HT
+    1046     177    27     0.417    -17.903489045     2.0074848578   -5.18380774355  # HT
+    1047     178    28    -0.834   -19.6097438801    3.88480774355   -5.18380774355  # OT
+    1048     178    27     0.417   -18.8527935529    4.47069002017   -5.18380774355  # HT
+    1049     178    27     0.417   -20.3666942074    4.47069002017   -5.18380774355  # HT
+    1050     179    28    -0.834   -19.6097438801    1.42160258118   -2.72060258118  # OT
+    1051     179    27     0.417   -18.8527935529     2.0074848578   -2.72060258118  # HT
+    1052     179    27     0.417   -20.3666942074     2.0074848578   -2.72060258118  # HT
+    1053     180    28    -0.834   -17.1465387178    3.88480774355   -2.72060258118  # OT
+    1054     180    27     0.417   -16.3895883905    4.47069002017   -2.72060258118  # HT
+    1055     180    27     0.417    -17.903489045    4.47069002017   -2.72060258118  # HT
+    1056     181    28    -0.834   -19.6097438801    3.88480774355  -0.257397418816  # OT
+    1057     181    27     0.417   -18.8527935529    4.47069002017  -0.257397418816  # HT
+    1058     181    27     0.417   -20.3666942074    4.47069002017  -0.257397418816  # HT
+    1059     182    28    -0.834   -17.1465387178    3.88480774355    2.20580774355  # OT
+    1060     182    27     0.417   -16.3895883905    4.47069002017    2.20580774355  # HT
+    1061     182    27     0.417    -17.903489045    4.47069002017    2.20580774355  # HT
+    1062     183    28    -0.834   -17.1465387178    1.42160258118    4.66901290592  # OT
+    1063     183    27     0.417   -16.3895883905     2.0074848578    4.66901290592  # HT
+    1064     183    27     0.417    -17.903489045     2.0074848578    4.66901290592  # HT
+    1065     184    28    -0.834   -19.6097438801    3.88480774355    4.66901290592  # OT
+    1066     184    27     0.417   -18.8527935529    4.47069002017    4.66901290592  # HT
+    1067     184    27     0.417   -20.3666942074    4.47069002017    4.66901290592  # HT
+    1068     185    28    -0.834   -19.6097438801    1.42160258118    7.13221806829  # OT
+    1069     185    27     0.417   -18.8527935529     2.0074848578    7.13221806829  # HT
+    1070     185    27     0.417   -20.3666942074     2.0074848578    7.13221806829  # HT
+    1071     186    28    -0.834   -17.1465387178    3.88480774355    7.13221806829  # OT
+    1072     186    27     0.417   -16.3895883905    4.47069002017    7.13221806829  # HT
+    1073     186    27     0.417    -17.903489045    4.47069002017    7.13221806829  # HT
+    1074     187    28    -0.834   -17.1465387178    1.42160258118    9.59542323066  # OT
+    1075     187    27     0.417   -16.3895883905     2.0074848578    9.59542323066  # HT
+    1076     187    27     0.417    -17.903489045     2.0074848578    9.59542323066  # HT
+    1077     188    28    -0.834   -19.6097438801    3.88480774355    9.59542323066  # OT
+    1078     188    27     0.417   -18.8527935529    4.47069002017    9.59542323066  # HT
+    1079     188    27     0.417   -20.3666942074    4.47069002017    9.59542323066  # HT
+    1080     189    28    -0.834   -19.6097438801    6.34801290592   -12.5734232307  # OT
+    1081     189    27     0.417   -18.8527935529    6.93389518254   -12.5734232307  # HT
+    1082     189    27     0.417   -20.3666942074    6.93389518254   -12.5734232307  # HT
+    1083     190    28    -0.834   -17.1465387178    8.81121806829   -12.5734232307  # OT
+    1084     190    27     0.417   -16.3895883905    9.39710034491   -12.5734232307  # HT
+    1085     190    27     0.417    -17.903489045    9.39710034491   -12.5734232307  # HT
+    1086     191    28    -0.834   -17.1465387178    6.34801290592   -10.1102180683  # OT
+    1087     191    27     0.417   -16.3895883905    6.93389518254   -10.1102180683  # HT
+    1088     191    27     0.417    -17.903489045    6.93389518254   -10.1102180683  # HT
+    1089     192    28    -0.834   -19.6097438801    8.81121806829   -10.1102180683  # OT
+    1090     192    27     0.417   -18.8527935529    9.39710034491   -10.1102180683  # HT
+    1091     192    27     0.417   -20.3666942074    9.39710034491   -10.1102180683  # HT
+    1092     193    28    -0.834   -19.6097438801    6.34801290592   -7.64701290592  # OT
+    1093     193    27     0.417   -18.8527935529    6.93389518254   -7.64701290592  # HT
+    1094     193    27     0.417   -20.3666942074    6.93389518254   -7.64701290592  # HT
+    1095     194    28    -0.834   -17.1465387178    8.81121806829   -7.64701290592  # OT
+    1096     194    27     0.417   -16.3895883905    9.39710034491   -7.64701290592  # HT
+    1097     194    27     0.417    -17.903489045    9.39710034491   -7.64701290592  # HT
+    1098     195    28    -0.834   -17.1465387178    6.34801290592   -5.18380774355  # OT
+    1099     195    27     0.417   -16.3895883905    6.93389518254   -5.18380774355  # HT
+    1100     195    27     0.417    -17.903489045    6.93389518254   -5.18380774355  # HT
+    1101     196    28    -0.834   -19.6097438801    8.81121806829   -5.18380774355  # OT
+    1102     196    27     0.417   -18.8527935529    9.39710034491   -5.18380774355  # HT
+    1103     196    27     0.417   -20.3666942074    9.39710034491   -5.18380774355  # HT
+    1104     197    28    -0.834   -19.6097438801    6.34801290592   -2.72060258118  # OT
+    1105     197    27     0.417   -18.8527935529    6.93389518254   -2.72060258118  # HT
+    1106     197    27     0.417   -20.3666942074    6.93389518254   -2.72060258118  # HT
+    1107     198    28    -0.834   -19.6097438801    8.81121806829  -0.257397418816  # OT
+    1108     198    27     0.417   -18.8527935529    9.39710034491  -0.257397418816  # HT
+    1109     198    27     0.417   -20.3666942074    9.39710034491  -0.257397418816  # HT
+    1110     199    28    -0.834   -19.6097438801    6.34801290592    2.20580774355  # OT
+    1111     199    27     0.417   -18.8527935529    6.93389518254    2.20580774355  # HT
+    1112     199    27     0.417   -20.3666942074    6.93389518254    2.20580774355  # HT
+    1113     200    28    -0.834   -17.1465387178    8.81121806829    2.20580774355  # OT
+    1114     200    27     0.417   -16.3895883905    9.39710034491    2.20580774355  # HT
+    1115     200    27     0.417    -17.903489045    9.39710034491    2.20580774355  # HT
+    1116     201    28    -0.834   -17.1465387178    6.34801290592    4.66901290592  # OT
+    1117     201    27     0.417   -16.3895883905    6.93389518254    4.66901290592  # HT
+    1118     201    27     0.417    -17.903489045    6.93389518254    4.66901290592  # HT
+    1119     202    28    -0.834   -19.6097438801    8.81121806829    4.66901290592  # OT
+    1120     202    27     0.417   -18.8527935529    9.39710034491    4.66901290592  # HT
+    1121     202    27     0.417   -20.3666942074    9.39710034491    4.66901290592  # HT
+    1122     203    28    -0.834   -19.6097438801    6.34801290592    7.13221806829  # OT
+    1123     203    27     0.417   -18.8527935529    6.93389518254    7.13221806829  # HT
+    1124     203    27     0.417   -20.3666942074    6.93389518254    7.13221806829  # HT
+    1125     204    28    -0.834   -17.1465387178    8.81121806829    7.13221806829  # OT
+    1126     204    27     0.417   -16.3895883905    9.39710034491    7.13221806829  # HT
+    1127     204    27     0.417    -17.903489045    9.39710034491    7.13221806829  # HT
+    1128     205    28    -0.834   -17.1465387178    6.34801290592    9.59542323066  # OT
+    1129     205    27     0.417   -16.3895883905    6.93389518254    9.59542323066  # HT
+    1130     205    27     0.417    -17.903489045    6.93389518254    9.59542323066  # HT
+    1131     206    28    -0.834   -19.6097438801    8.81121806829    9.59542323066  # OT
+    1132     206    27     0.417   -18.8527935529    9.39710034491    9.59542323066  # HT
+    1133     206    27     0.417   -20.3666942074    9.39710034491    9.59542323066  # HT
+    1134     207    28    -0.834   -19.6097438801    11.2744232307   -12.5734232307  # OT
+    1135     207    27     0.417   -18.8527935529    11.8603055073   -12.5734232307  # HT
+    1136     207    27     0.417   -20.3666942074    11.8603055073   -12.5734232307  # HT
+    1137     208    28    -0.834   -17.1465387178     13.737628393   -12.5734232307  # OT
+    1138     208    27     0.417   -16.3895883905    14.3235106696   -12.5734232307  # HT
+    1139     208    27     0.417    -17.903489045    14.3235106696   -12.5734232307  # HT
+    1140     209    28    -0.834   -17.1465387178    11.2744232307   -10.1102180683  # OT
+    1141     209    27     0.417   -16.3895883905    11.8603055073   -10.1102180683  # HT
+    1142     209    27     0.417    -17.903489045    11.8603055073   -10.1102180683  # HT
+    1143     210    28    -0.834   -19.6097438801     13.737628393   -10.1102180683  # OT
+    1144     210    27     0.417   -18.8527935529    14.3235106696   -10.1102180683  # HT
+    1145     210    27     0.417   -20.3666942074    14.3235106696   -10.1102180683  # HT
+    1146     211    28    -0.834   -19.6097438801    11.2744232307   -7.64701290592  # OT
+    1147     211    27     0.417   -18.8527935529    11.8603055073   -7.64701290592  # HT
+    1148     211    27     0.417   -20.3666942074    11.8603055073   -7.64701290592  # HT
+    1149     212    28    -0.834   -17.1465387178     13.737628393   -7.64701290592  # OT
+    1150     212    27     0.417   -16.3895883905    14.3235106696   -7.64701290592  # HT
+    1151     212    27     0.417    -17.903489045    14.3235106696   -7.64701290592  # HT
+    1152     213    28    -0.834   -17.1465387178    11.2744232307   -5.18380774355  # OT
+    1153     213    27     0.417   -16.3895883905    11.8603055073   -5.18380774355  # HT
+    1154     213    27     0.417    -17.903489045    11.8603055073   -5.18380774355  # HT
+    1155     214    28    -0.834   -19.6097438801     13.737628393   -5.18380774355  # OT
+    1156     214    27     0.417   -18.8527935529    14.3235106696   -5.18380774355  # HT
+    1157     214    27     0.417   -20.3666942074    14.3235106696   -5.18380774355  # HT
+    1158     215    28    -0.834   -19.6097438801    11.2744232307   -2.72060258118  # OT
+    1159     215    27     0.417   -18.8527935529    11.8603055073   -2.72060258118  # HT
+    1160     215    27     0.417   -20.3666942074    11.8603055073   -2.72060258118  # HT
+    1161     216    28    -0.834   -17.1465387178     13.737628393   -2.72060258118  # OT
+    1162     216    27     0.417   -16.3895883905    14.3235106696   -2.72060258118  # HT
+    1163     216    27     0.417    -17.903489045    14.3235106696   -2.72060258118  # HT
+    1164     217    28    -0.834   -17.1465387178    11.2744232307  -0.257397418816  # OT
+    1165     217    27     0.417   -16.3895883905    11.8603055073  -0.257397418816  # HT
+    1166     217    27     0.417    -17.903489045    11.8603055073  -0.257397418816  # HT
+    1167     218    28    -0.834   -19.6097438801     13.737628393  -0.257397418816  # OT
+    1168     218    27     0.417   -18.8527935529    14.3235106696  -0.257397418816  # HT
+    1169     218    27     0.417   -20.3666942074    14.3235106696  -0.257397418816  # HT
+    1170     219    28    -0.834   -19.6097438801    11.2744232307    2.20580774355  # OT
+    1171     219    27     0.417   -18.8527935529    11.8603055073    2.20580774355  # HT
+    1172     219    27     0.417   -20.3666942074    11.8603055073    2.20580774355  # HT
+    1173     220    28    -0.834   -17.1465387178     13.737628393    2.20580774355  # OT
+    1174     220    27     0.417   -16.3895883905    14.3235106696    2.20580774355  # HT
+    1175     220    27     0.417    -17.903489045    14.3235106696    2.20580774355  # HT
+    1176     221    28    -0.834   -17.1465387178    11.2744232307    4.66901290592  # OT
+    1177     221    27     0.417   -16.3895883905    11.8603055073    4.66901290592  # HT
+    1178     221    27     0.417    -17.903489045    11.8603055073    4.66901290592  # HT
+    1179     222    28    -0.834   -19.6097438801     13.737628393    4.66901290592  # OT
+    1180     222    27     0.417   -18.8527935529    14.3235106696    4.66901290592  # HT
+    1181     222    27     0.417   -20.3666942074    14.3235106696    4.66901290592  # HT
+    1182     223    28    -0.834   -19.6097438801    11.2744232307    7.13221806829  # OT
+    1183     223    27     0.417   -18.8527935529    11.8603055073    7.13221806829  # HT
+    1184     223    27     0.417   -20.3666942074    11.8603055073    7.13221806829  # HT
+    1185     224    28    -0.834   -17.1465387178     13.737628393    7.13221806829  # OT
+    1186     224    27     0.417   -16.3895883905    14.3235106696    7.13221806829  # HT
+    1187     224    27     0.417    -17.903489045    14.3235106696    7.13221806829  # HT
+    1188     225    28    -0.834   -17.1465387178    11.2744232307    9.59542323066  # OT
+    1189     225    27     0.417   -16.3895883905    11.8603055073    9.59542323066  # HT
+    1190     225    27     0.417    -17.903489045    11.8603055073    9.59542323066  # HT
+    1191     226    28    -0.834   -19.6097438801     13.737628393    9.59542323066  # OT
+    1192     226    27     0.417   -18.8527935529    14.3235106696    9.59542323066  # HT
+    1193     226    27     0.417   -20.3666942074    14.3235106696    9.59542323066  # HT
+    1194     227    28    -0.834   -14.6833335554    -13.357628393   -12.5734232307  # OT
+    1195     227    27     0.417   -13.9263832281   -12.7717461164   -12.5734232307  # HT
+    1196     227    27     0.417   -15.4402838827   -12.7717461164   -12.5734232307  # HT
+    1197     228    28    -0.834    -12.220128393   -10.8944232307   -12.5734232307  # OT
+    1198     228    27     0.417   -11.4631780658    -10.308540954   -12.5734232307  # HT
+    1199     228    27     0.417   -12.9770787203    -10.308540954   -12.5734232307  # HT
+    1200     229    28    -0.834    -12.220128393    -13.357628393   -10.1102180683  # OT
+    1201     229    27     0.417   -11.4631780658   -12.7717461164   -10.1102180683  # HT
+    1202     229    27     0.417   -12.9770787203   -12.7717461164   -10.1102180683  # HT
+    1203     230    28    -0.834   -14.6833335554   -10.8944232307   -10.1102180683  # OT
+    1204     230    27     0.417   -13.9263832281    -10.308540954   -10.1102180683  # HT
+    1205     230    27     0.417   -15.4402838827    -10.308540954   -10.1102180683  # HT
+    1206     231    28    -0.834   -14.6833335554    -13.357628393   -7.64701290592  # OT
+    1207     231    27     0.417   -13.9263832281   -12.7717461164   -7.64701290592  # HT
+    1208     231    27     0.417   -15.4402838827   -12.7717461164   -7.64701290592  # HT
+    1209     232    28    -0.834    -12.220128393   -10.8944232307   -7.64701290592  # OT
+    1210     232    27     0.417   -11.4631780658    -10.308540954   -7.64701290592  # HT
+    1211     232    27     0.417   -12.9770787203    -10.308540954   -7.64701290592  # HT
+    1212     233    28    -0.834    -12.220128393    -13.357628393   -5.18380774355  # OT
+    1213     233    27     0.417   -11.4631780658   -12.7717461164   -5.18380774355  # HT
+    1214     233    27     0.417   -12.9770787203   -12.7717461164   -5.18380774355  # HT
+    1215     234    28    -0.834   -14.6833335554   -10.8944232307   -5.18380774355  # OT
+    1216     234    27     0.417   -13.9263832281    -10.308540954   -5.18380774355  # HT
+    1217     234    27     0.417   -15.4402838827    -10.308540954   -5.18380774355  # HT
+    1218     235    28    -0.834   -14.6833335554    -13.357628393   -2.72060258118  # OT
+    1219     235    27     0.417   -13.9263832281   -12.7717461164   -2.72060258118  # HT
+    1220     235    27     0.417   -15.4402838827   -12.7717461164   -2.72060258118  # HT
+    1221     236    28    -0.834   -14.6833335554   -10.8944232307  -0.257397418816  # OT
+    1222     236    27     0.417   -13.9263832281    -10.308540954  -0.257397418816  # HT
+    1223     236    27     0.417   -15.4402838827    -10.308540954  -0.257397418816  # HT
+    1224     237    28    -0.834   -14.6833335554    -13.357628393    2.20580774355  # OT
+    1225     237    27     0.417   -13.9263832281   -12.7717461164    2.20580774355  # HT
+    1226     237    27     0.417   -15.4402838827   -12.7717461164    2.20580774355  # HT
+    1227     238    28    -0.834    -12.220128393    -13.357628393    4.66901290592  # OT
+    1228     238    27     0.417   -11.4631780658   -12.7717461164    4.66901290592  # HT
+    1229     238    27     0.417   -12.9770787203   -12.7717461164    4.66901290592  # HT
+    1230     239    28    -0.834   -14.6833335554   -10.8944232307    4.66901290592  # OT
+    1231     239    27     0.417   -13.9263832281    -10.308540954    4.66901290592  # HT
+    1232     239    27     0.417   -15.4402838827    -10.308540954    4.66901290592  # HT
+    1233     240    28    -0.834   -14.6833335554    -13.357628393    7.13221806829  # OT
+    1234     240    27     0.417   -13.9263832281   -12.7717461164    7.13221806829  # HT
+    1235     240    27     0.417   -15.4402838827   -12.7717461164    7.13221806829  # HT
+    1236     241    28    -0.834    -12.220128393   -10.8944232307    7.13221806829  # OT
+    1237     241    27     0.417   -11.4631780658    -10.308540954    7.13221806829  # HT
+    1238     241    27     0.417   -12.9770787203    -10.308540954    7.13221806829  # HT
+    1239     242    28    -0.834    -12.220128393    -13.357628393    9.59542323066  # OT
+    1240     242    27     0.417   -11.4631780658   -12.7717461164    9.59542323066  # HT
+    1241     242    27     0.417   -12.9770787203   -12.7717461164    9.59542323066  # HT
+    1242     243    28    -0.834   -14.6833335554   -10.8944232307    9.59542323066  # OT
+    1243     243    27     0.417   -13.9263832281    -10.308540954    9.59542323066  # HT
+    1244     243    27     0.417   -15.4402838827    -10.308540954    9.59542323066  # HT
+    1245     244    28    -0.834   -14.6833335554   -8.43121806829   -12.5734232307  # OT
+    1246     244    27     0.417   -13.9263832281   -7.84533579167   -12.5734232307  # HT
+    1247     244    27     0.417   -15.4402838827   -7.84533579167   -12.5734232307  # HT
+    1248     245    28    -0.834    -12.220128393   -5.96801290592   -12.5734232307  # OT
+    1249     245    27     0.417   -11.4631780658    -5.3821306293   -12.5734232307  # HT
+    1250     245    27     0.417   -12.9770787203    -5.3821306293   -12.5734232307  # HT
+    1251     246    28    -0.834    -12.220128393   -8.43121806829   -10.1102180683  # OT
+    1252     246    27     0.417   -11.4631780658   -7.84533579167   -10.1102180683  # HT
+    1253     246    27     0.417   -12.9770787203   -7.84533579167   -10.1102180683  # HT
+    1254     247    28    -0.834   -14.6833335554   -5.96801290592   -10.1102180683  # OT
+    1255     247    27     0.417   -13.9263832281    -5.3821306293   -10.1102180683  # HT
+    1256     247    27     0.417   -15.4402838827    -5.3821306293   -10.1102180683  # HT
+    1257     248    28    -0.834   -14.6833335554   -8.43121806829   -7.64701290592  # OT
+    1258     248    27     0.417   -13.9263832281   -7.84533579167   -7.64701290592  # HT
+    1259     248    27     0.417   -15.4402838827   -7.84533579167   -7.64701290592  # HT
+    1260     249    28    -0.834   -14.6833335554   -8.43121806829   -2.72060258118  # OT
+    1261     249    27     0.417   -13.9263832281   -7.84533579167   -2.72060258118  # HT
+    1262     249    27     0.417   -15.4402838827   -7.84533579167   -2.72060258118  # HT
+    1263     250    28    -0.834   -14.6833335554   -8.43121806829    7.13221806829  # OT
+    1264     250    27     0.417   -13.9263832281   -7.84533579167    7.13221806829  # HT
+    1265     250    27     0.417   -15.4402838827   -7.84533579167    7.13221806829  # HT
+    1266     251    28    -0.834    -12.220128393   -5.96801290592    7.13221806829  # OT
+    1267     251    27     0.417   -11.4631780658    -5.3821306293    7.13221806829  # HT
+    1268     251    27     0.417   -12.9770787203    -5.3821306293    7.13221806829  # HT
+    1269     252    28    -0.834    -12.220128393   -8.43121806829    9.59542323066  # OT
+    1270     252    27     0.417   -11.4631780658   -7.84533579167    9.59542323066  # HT
+    1271     252    27     0.417   -12.9770787203   -7.84533579167    9.59542323066  # HT
+    1272     253    28    -0.834   -14.6833335554   -5.96801290592    9.59542323066  # OT
+    1273     253    27     0.417   -13.9263832281    -5.3821306293    9.59542323066  # HT
+    1274     253    27     0.417   -15.4402838827    -5.3821306293    9.59542323066  # HT
+    1275     254    28    -0.834   -14.6833335554   -3.50480774355   -12.5734232307  # OT
+    1276     254    27     0.417   -13.9263832281   -2.91892546693   -12.5734232307  # HT
+    1277     254    27     0.417   -15.4402838827   -2.91892546693   -12.5734232307  # HT
+    1278     255    28    -0.834    -12.220128393   -1.04160258118   -12.5734232307  # OT
+    1279     255    27     0.417   -11.4631780658  -0.455720304566   -12.5734232307  # HT
+    1280     255    27     0.417   -12.9770787203  -0.455720304566   -12.5734232307  # HT
+    1281     256    28    -0.834    -12.220128393   -3.50480774355   -10.1102180683  # OT
+    1282     256    27     0.417   -11.4631780658   -2.91892546693   -10.1102180683  # HT
+    1283     256    27     0.417   -12.9770787203   -2.91892546693   -10.1102180683  # HT
+    1284     257    28    -0.834   -14.6833335554   -1.04160258118   -10.1102180683  # OT
+    1285     257    27     0.417   -13.9263832281  -0.455720304566   -10.1102180683  # HT
+    1286     257    27     0.417   -15.4402838827  -0.455720304566   -10.1102180683  # HT
+    1287     258    28    -0.834   -14.6833335554   -3.50480774355   -7.64701290592  # OT
+    1288     258    27     0.417   -13.9263832281   -2.91892546693   -7.64701290592  # HT
+    1289     258    27     0.417   -15.4402838827   -2.91892546693   -7.64701290592  # HT
+    1290     259    28    -0.834    -12.220128393   -1.04160258118   -7.64701290592  # OT
+    1291     259    27     0.417   -11.4631780658  -0.455720304566   -7.64701290592  # HT
+    1292     259    27     0.417   -12.9770787203  -0.455720304566   -7.64701290592  # HT
+    1293     260    28    -0.834   -14.6833335554   -1.04160258118   -5.18380774355  # OT
+    1294     260    27     0.417   -13.9263832281  -0.455720304566   -5.18380774355  # HT
+    1295     260    27     0.417   -15.4402838827  -0.455720304566   -5.18380774355  # HT
+    1296     261    28    -0.834   -14.6833335554   -3.50480774355   -2.72060258118  # OT
+    1297     261    27     0.417   -13.9263832281   -2.91892546693   -2.72060258118  # HT
+    1298     261    27     0.417   -15.4402838827   -2.91892546693   -2.72060258118  # HT
+    1299     262    28    -0.834   -14.6833335554   -3.50480774355    7.13221806829  # OT
+    1300     262    27     0.417   -13.9263832281   -2.91892546693    7.13221806829  # HT
+    1301     262    27     0.417   -15.4402838827   -2.91892546693    7.13221806829  # HT
+    1302     263    28    -0.834    -12.220128393   -3.50480774355    9.59542323066  # OT
+    1303     263    27     0.417   -11.4631780658   -2.91892546693    9.59542323066  # HT
+    1304     263    27     0.417   -12.9770787203   -2.91892546693    9.59542323066  # HT
+    1305     264    28    -0.834   -14.6833335554   -1.04160258118    9.59542323066  # OT
+    1306     264    27     0.417   -13.9263832281  -0.455720304566    9.59542323066  # HT
+    1307     264    27     0.417   -15.4402838827  -0.455720304566    9.59542323066  # HT
+    1308     265    28    -0.834   -14.6833335554    1.42160258118   -12.5734232307  # OT
+    1309     265    27     0.417   -13.9263832281     2.0074848578   -12.5734232307  # HT
+    1310     265    27     0.417   -15.4402838827     2.0074848578   -12.5734232307  # HT
+    1311     266    28    -0.834    -12.220128393    3.88480774355   -12.5734232307  # OT
+    1312     266    27     0.417   -11.4631780658    4.47069002017   -12.5734232307  # HT
+    1313     266    27     0.417   -12.9770787203    4.47069002017   -12.5734232307  # HT
+    1314     267    28    -0.834    -12.220128393    1.42160258118   -10.1102180683  # OT
+    1315     267    27     0.417   -11.4631780658     2.0074848578   -10.1102180683  # HT
+    1316     267    27     0.417   -12.9770787203     2.0074848578   -10.1102180683  # HT
+    1317     268    28    -0.834   -14.6833335554    3.88480774355   -10.1102180683  # OT
+    1318     268    27     0.417   -13.9263832281    4.47069002017   -10.1102180683  # HT
+    1319     268    27     0.417   -15.4402838827    4.47069002017   -10.1102180683  # HT
+    1320     269    28    -0.834   -14.6833335554    1.42160258118   -7.64701290592  # OT
+    1321     269    27     0.417   -13.9263832281     2.0074848578   -7.64701290592  # HT
+    1322     269    27     0.417   -15.4402838827     2.0074848578   -7.64701290592  # HT
+    1323     270    28    -0.834   -14.6833335554    1.42160258118    7.13221806829  # OT
+    1324     270    27     0.417   -13.9263832281     2.0074848578    7.13221806829  # HT
+    1325     270    27     0.417   -15.4402838827     2.0074848578    7.13221806829  # HT
+    1326     271    28    -0.834   -14.6833335554    6.34801290592   -12.5734232307  # OT
+    1327     271    27     0.417   -13.9263832281    6.93389518254   -12.5734232307  # HT
+    1328     271    27     0.417   -15.4402838827    6.93389518254   -12.5734232307  # HT
+    1329     272    28    -0.834    -12.220128393    8.81121806829   -12.5734232307  # OT
+    1330     272    27     0.417   -11.4631780658    9.39710034491   -12.5734232307  # HT
+    1331     272    27     0.417   -12.9770787203    9.39710034491   -12.5734232307  # HT
+    1332     273    28    -0.834    -12.220128393    6.34801290592   -10.1102180683  # OT
+    1333     273    27     0.417   -11.4631780658    6.93389518254   -10.1102180683  # HT
+    1334     273    27     0.417   -12.9770787203    6.93389518254   -10.1102180683  # HT
+    1335     274    28    -0.834   -14.6833335554    8.81121806829   -10.1102180683  # OT
+    1336     274    27     0.417   -13.9263832281    9.39710034491   -10.1102180683  # HT
+    1337     274    27     0.417   -15.4402838827    9.39710034491   -10.1102180683  # HT
+    1338     275    28    -0.834   -14.6833335554    6.34801290592   -7.64701290592  # OT
+    1339     275    27     0.417   -13.9263832281    6.93389518254   -7.64701290592  # HT
+    1340     275    27     0.417   -15.4402838827    6.93389518254   -7.64701290592  # HT
+    1341     276    28    -0.834    -12.220128393    8.81121806829   -7.64701290592  # OT
+    1342     276    27     0.417   -11.4631780658    9.39710034491   -7.64701290592  # HT
+    1343     276    27     0.417   -12.9770787203    9.39710034491   -7.64701290592  # HT
+    1344     277    28    -0.834    -12.220128393    6.34801290592    4.66901290592  # OT
+    1345     277    27     0.417   -11.4631780658    6.93389518254    4.66901290592  # HT
+    1346     277    27     0.417   -12.9770787203    6.93389518254    4.66901290592  # HT
+    1347     278    28    -0.834   -14.6833335554    8.81121806829    4.66901290592  # OT
+    1348     278    27     0.417   -13.9263832281    9.39710034491    4.66901290592  # HT
+    1349     278    27     0.417   -15.4402838827    9.39710034491    4.66901290592  # HT
+    1350     279    28    -0.834   -14.6833335554    6.34801290592    7.13221806829  # OT
+    1351     279    27     0.417   -13.9263832281    6.93389518254    7.13221806829  # HT
+    1352     279    27     0.417   -15.4402838827    6.93389518254    7.13221806829  # HT
+    1353     280    28    -0.834    -12.220128393    8.81121806829    7.13221806829  # OT
+    1354     280    27     0.417   -11.4631780658    9.39710034491    7.13221806829  # HT
+    1355     280    27     0.417   -12.9770787203    9.39710034491    7.13221806829  # HT
+    1356     281    28    -0.834   -14.6833335554    8.81121806829    9.59542323066  # OT
+    1357     281    27     0.417   -13.9263832281    9.39710034491    9.59542323066  # HT
+    1358     281    27     0.417   -15.4402838827    9.39710034491    9.59542323066  # HT
+    1359     282    28    -0.834   -14.6833335554    11.2744232307   -12.5734232307  # OT
+    1360     282    27     0.417   -13.9263832281    11.8603055073   -12.5734232307  # HT
+    1361     282    27     0.417   -15.4402838827    11.8603055073   -12.5734232307  # HT
+    1362     283    28    -0.834    -12.220128393     13.737628393   -12.5734232307  # OT
+    1363     283    27     0.417   -11.4631780658    14.3235106696   -12.5734232307  # HT
+    1364     283    27     0.417   -12.9770787203    14.3235106696   -12.5734232307  # HT
+    1365     284    28    -0.834    -12.220128393    11.2744232307   -10.1102180683  # OT
+    1366     284    27     0.417   -11.4631780658    11.8603055073   -10.1102180683  # HT
+    1367     284    27     0.417   -12.9770787203    11.8603055073   -10.1102180683  # HT
+    1368     285    28    -0.834   -14.6833335554     13.737628393   -10.1102180683  # OT
+    1369     285    27     0.417   -13.9263832281    14.3235106696   -10.1102180683  # HT
+    1370     285    27     0.417   -15.4402838827    14.3235106696   -10.1102180683  # HT
+    1371     286    28    -0.834   -14.6833335554    11.2744232307   -7.64701290592  # OT
+    1372     286    27     0.417   -13.9263832281    11.8603055073   -7.64701290592  # HT
+    1373     286    27     0.417   -15.4402838827    11.8603055073   -7.64701290592  # HT
+    1374     287    28    -0.834    -12.220128393     13.737628393   -7.64701290592  # OT
+    1375     287    27     0.417   -11.4631780658    14.3235106696   -7.64701290592  # HT
+    1376     287    27     0.417   -12.9770787203    14.3235106696   -7.64701290592  # HT
+    1377     288    28    -0.834    -12.220128393    11.2744232307   -5.18380774355  # OT
+    1378     288    27     0.417   -11.4631780658    11.8603055073   -5.18380774355  # HT
+    1379     288    27     0.417   -12.9770787203    11.8603055073   -5.18380774355  # HT
+    1380     289    28    -0.834   -14.6833335554     13.737628393   -5.18380774355  # OT
+    1381     289    27     0.417   -13.9263832281    14.3235106696   -5.18380774355  # HT
+    1382     289    27     0.417   -15.4402838827    14.3235106696   -5.18380774355  # HT
+    1383     290    28    -0.834   -14.6833335554    11.2744232307   -2.72060258118  # OT
+    1384     290    27     0.417   -13.9263832281    11.8603055073   -2.72060258118  # HT
+    1385     290    27     0.417   -15.4402838827    11.8603055073   -2.72060258118  # HT
+    1386     291    28    -0.834    -12.220128393     13.737628393   -2.72060258118  # OT
+    1387     291    27     0.417   -11.4631780658    14.3235106696   -2.72060258118  # HT
+    1388     291    27     0.417   -12.9770787203    14.3235106696   -2.72060258118  # HT
+    1389     292    28    -0.834    -12.220128393    11.2744232307  -0.257397418816  # OT
+    1390     292    27     0.417   -11.4631780658    11.8603055073  -0.257397418816  # HT
+    1391     292    27     0.417   -12.9770787203    11.8603055073  -0.257397418816  # HT
+    1392     293    28    -0.834   -14.6833335554     13.737628393  -0.257397418816  # OT
+    1393     293    27     0.417   -13.9263832281    14.3235106696  -0.257397418816  # HT
+    1394     293    27     0.417   -15.4402838827    14.3235106696  -0.257397418816  # HT
+    1395     294    28    -0.834   -14.6833335554    11.2744232307    2.20580774355  # OT
+    1396     294    27     0.417   -13.9263832281    11.8603055073    2.20580774355  # HT
+    1397     294    27     0.417   -15.4402838827    11.8603055073    2.20580774355  # HT
+    1398     295    28    -0.834    -12.220128393     13.737628393    2.20580774355  # OT
+    1399     295    27     0.417   -11.4631780658    14.3235106696    2.20580774355  # HT
+    1400     295    27     0.417   -12.9770787203    14.3235106696    2.20580774355  # HT
+    1401     296    28    -0.834    -12.220128393    11.2744232307    4.66901290592  # OT
+    1402     296    27     0.417   -11.4631780658    11.8603055073    4.66901290592  # HT
+    1403     296    27     0.417   -12.9770787203    11.8603055073    4.66901290592  # HT
+    1404     297    28    -0.834   -14.6833335554     13.737628393    4.66901290592  # OT
+    1405     297    27     0.417   -13.9263832281    14.3235106696    4.66901290592  # HT
+    1406     297    27     0.417   -15.4402838827    14.3235106696    4.66901290592  # HT
+    1407     298    28    -0.834   -14.6833335554    11.2744232307    7.13221806829  # OT
+    1408     298    27     0.417   -13.9263832281    11.8603055073    7.13221806829  # HT
+    1409     298    27     0.417   -15.4402838827    11.8603055073    7.13221806829  # HT
+    1410     299    28    -0.834    -12.220128393     13.737628393    7.13221806829  # OT
+    1411     299    27     0.417   -11.4631780658    14.3235106696    7.13221806829  # HT
+    1412     299    27     0.417   -12.9770787203    14.3235106696    7.13221806829  # HT
+    1413     300    28    -0.834    -12.220128393    11.2744232307    9.59542323066  # OT
+    1414     300    27     0.417   -11.4631780658    11.8603055073    9.59542323066  # HT
+    1415     300    27     0.417   -12.9770787203    11.8603055073    9.59542323066  # HT
+    1416     301    28    -0.834   -14.6833335554     13.737628393    9.59542323066  # OT
+    1417     301    27     0.417   -13.9263832281    14.3235106696    9.59542323066  # HT
+    1418     301    27     0.417   -15.4402838827    14.3235106696    9.59542323066  # HT
+    1419     302    28    -0.834   -9.75692323066    -13.357628393   -12.5734232307  # OT
+    1420     302    27     0.417    -8.9999729034   -12.7717461164   -12.5734232307  # HT
+    1421     302    27     0.417   -10.5138735579   -12.7717461164   -12.5734232307  # HT
+    1422     303    28    -0.834   -7.29371806829   -10.8944232307   -12.5734232307  # OT
+    1423     303    27     0.417   -6.53676774103    -10.308540954   -12.5734232307  # HT
+    1424     303    27     0.417   -8.05066839555    -10.308540954   -12.5734232307  # HT
+    1425     304    28    -0.834   -7.29371806829    -13.357628393   -10.1102180683  # OT
+    1426     304    27     0.417   -6.53676774103   -12.7717461164   -10.1102180683  # HT
+    1427     304    27     0.417   -8.05066839555   -12.7717461164   -10.1102180683  # HT
+    1428     305    28    -0.834   -9.75692323066   -10.8944232307   -10.1102180683  # OT
+    1429     305    27     0.417    -8.9999729034    -10.308540954   -10.1102180683  # HT
+    1430     305    27     0.417   -10.5138735579    -10.308540954   -10.1102180683  # HT
+    1431     306    28    -0.834   -9.75692323066    -13.357628393   -7.64701290592  # OT
+    1432     306    27     0.417    -8.9999729034   -12.7717461164   -7.64701290592  # HT
+    1433     306    27     0.417   -10.5138735579   -12.7717461164   -7.64701290592  # HT
+    1434     307    30         1   -7.29371806829    -13.357628393    4.66901290592  # SOD
+    1435     308    28    -0.834   -9.75692323066   -10.8944232307    4.66901290592  # OT
+    1436     308    27     0.417    -8.9999729034    -10.308540954    4.66901290592  # HT
+    1437     308    27     0.417   -10.5138735579    -10.308540954    4.66901290592  # HT
+    1438     309    28    -0.834   -9.75692323066    -13.357628393    7.13221806829  # OT
+    1439     309    27     0.417    -8.9999729034   -12.7717461164    7.13221806829  # HT
+    1440     309    27     0.417   -10.5138735579   -12.7717461164    7.13221806829  # HT
+    1441     310    28    -0.834   -7.29371806829   -10.8944232307    7.13221806829  # OT
+    1442     310    27     0.417   -6.53676774103    -10.308540954    7.13221806829  # HT
+    1443     310    27     0.417   -8.05066839555    -10.308540954    7.13221806829  # HT
+    1444     311    28    -0.834   -7.29371806829    -13.357628393    9.59542323066  # OT
+    1445     311    27     0.417   -6.53676774103   -12.7717461164    9.59542323066  # HT
+    1446     311    27     0.417   -8.05066839555   -12.7717461164    9.59542323066  # HT
+    1447     312    28    -0.834   -9.75692323066   -10.8944232307    9.59542323066  # OT
+    1448     312    27     0.417    -8.9999729034    -10.308540954    9.59542323066  # HT
+    1449     312    27     0.417   -10.5138735579    -10.308540954    9.59542323066  # HT
+    1450     313    28    -0.834   -9.75692323066   -8.43121806829   -12.5734232307  # OT
+    1451     313    27     0.417    -8.9999729034   -7.84533579167   -12.5734232307  # HT
+    1452     313    27     0.417   -10.5138735579   -7.84533579167   -12.5734232307  # HT
+    1453     314    28    -0.834   -7.29371806829   -5.96801290592   -12.5734232307  # OT
+    1454     314    27     0.417   -6.53676774103    -5.3821306293   -12.5734232307  # HT
+    1455     314    27     0.417   -8.05066839555    -5.3821306293   -12.5734232307  # HT
+    1456     315    28    -0.834   -7.29371806829   -8.43121806829   -10.1102180683  # OT
+    1457     315    27     0.417   -6.53676774103   -7.84533579167   -10.1102180683  # HT
+    1458     315    27     0.417   -8.05066839555   -7.84533579167   -10.1102180683  # HT
+    1459     316    28    -0.834   -9.75692323066   -5.96801290592   -10.1102180683  # OT
+    1460     316    27     0.417    -8.9999729034    -5.3821306293   -10.1102180683  # HT
+    1461     316    27     0.417   -10.5138735579    -5.3821306293   -10.1102180683  # HT
+    1462     317    28    -0.834   -7.29371806829   -8.43121806829    4.66901290592  # OT
+    1463     317    27     0.417   -6.53676774103   -7.84533579167    4.66901290592  # HT
+    1464     317    27     0.417   -8.05066839555   -7.84533579167    4.66901290592  # HT
+    1465     318    28    -0.834   -9.75692323066   -8.43121806829    7.13221806829  # OT
+    1466     318    27     0.417    -8.9999729034   -7.84533579167    7.13221806829  # HT
+    1467     318    27     0.417   -10.5138735579   -7.84533579167    7.13221806829  # HT
+    1468     319    28    -0.834   -7.29371806829   -5.96801290592    7.13221806829  # OT
+    1469     319    27     0.417   -6.53676774103    -5.3821306293    7.13221806829  # HT
+    1470     319    27     0.417   -8.05066839555    -5.3821306293    7.13221806829  # HT
+    1471     320    28    -0.834   -7.29371806829   -8.43121806829    9.59542323066  # OT
+    1472     320    27     0.417   -6.53676774103   -7.84533579167    9.59542323066  # HT
+    1473     320    27     0.417   -8.05066839555   -7.84533579167    9.59542323066  # HT
+    1474     321    28    -0.834   -9.75692323066   -5.96801290592    9.59542323066  # OT
+    1475     321    27     0.417    -8.9999729034    -5.3821306293    9.59542323066  # HT
+    1476     321    27     0.417   -10.5138735579    -5.3821306293    9.59542323066  # HT
+    1477     322    28    -0.834   -9.75692323066   -3.50480774355   -12.5734232307  # OT
+    1478     322    27     0.417    -8.9999729034   -2.91892546693   -12.5734232307  # HT
+    1479     322    27     0.417   -10.5138735579   -2.91892546693   -12.5734232307  # HT
+    1480     323    28    -0.834   -7.29371806829   -1.04160258118   -12.5734232307  # OT
+    1481     323    27     0.417   -6.53676774103  -0.455720304566   -12.5734232307  # HT
+    1482     323    27     0.417   -8.05066839555  -0.455720304566   -12.5734232307  # HT
+    1483     324    28    -0.834   -7.29371806829   -3.50480774355   -10.1102180683  # OT
+    1484     324    27     0.417   -6.53676774103   -2.91892546693   -10.1102180683  # HT
+    1485     324    27     0.417   -8.05066839555   -2.91892546693   -10.1102180683  # HT
+    1486     325    28    -0.834   -9.75692323066   -1.04160258118   -10.1102180683  # OT
+    1487     325    27     0.417    -8.9999729034  -0.455720304566   -10.1102180683  # HT
+    1488     325    27     0.417   -10.5138735579  -0.455720304566   -10.1102180683  # HT
+    1489     326    28    -0.834   -9.75692323066    1.42160258118   -12.5734232307  # OT
+    1490     326    27     0.417    -8.9999729034     2.0074848578   -12.5734232307  # HT
+    1491     326    27     0.417   -10.5138735579     2.0074848578   -12.5734232307  # HT
+    1492     327    28    -0.834   -7.29371806829    3.88480774355   -12.5734232307  # OT
+    1493     327    27     0.417   -6.53676774103    4.47069002017   -12.5734232307  # HT
+    1494     327    27     0.417   -8.05066839555    4.47069002017   -12.5734232307  # HT
+    1495     328    28    -0.834   -7.29371806829    1.42160258118   -10.1102180683  # OT
+    1496     328    27     0.417   -6.53676774103     2.0074848578   -10.1102180683  # HT
+    1497     328    27     0.417   -8.05066839555     2.0074848578   -10.1102180683  # HT
+    1498     329    28    -0.834   -9.75692323066    3.88480774355   -10.1102180683  # OT
+    1499     329    27     0.417    -8.9999729034    4.47069002017   -10.1102180683  # HT
+    1500     329    27     0.417   -10.5138735579    4.47069002017   -10.1102180683  # HT
+    1501     330    28    -0.834   -9.75692323066    6.34801290592   -12.5734232307  # OT
+    1502     330    27     0.417    -8.9999729034    6.93389518254   -12.5734232307  # HT
+    1503     330    27     0.417   -10.5138735579    6.93389518254   -12.5734232307  # HT
+    1504     331    28    -0.834   -7.29371806829    8.81121806829   -12.5734232307  # OT
+    1505     331    27     0.417   -6.53676774103    9.39710034491   -12.5734232307  # HT
+    1506     331    27     0.417   -8.05066839555    9.39710034491   -12.5734232307  # HT
+    1507     332    28    -0.834   -9.75692323066    8.81121806829   -10.1102180683  # OT
+    1508     332    27     0.417    -8.9999729034    9.39710034491   -10.1102180683  # HT
+    1509     332    27     0.417   -10.5138735579    9.39710034491   -10.1102180683  # HT
+    1510     333    28    -0.834   -9.75692323066    8.81121806829    4.66901290592  # OT
+    1511     333    27     0.417    -8.9999729034    9.39710034491    4.66901290592  # HT
+    1512     333    27     0.417   -10.5138735579    9.39710034491    4.66901290592  # HT
+    1513     334    28    -0.834   -7.29371806829    8.81121806829    7.13221806829  # OT
+    1514     334    27     0.417   -6.53676774103    9.39710034491    7.13221806829  # HT
+    1515     334    27     0.417   -8.05066839555    9.39710034491    7.13221806829  # HT
+    1516     335    28    -0.834   -7.29371806829    6.34801290592    9.59542323066  # OT
+    1517     335    27     0.417   -6.53676774103    6.93389518254    9.59542323066  # HT
+    1518     335    27     0.417   -8.05066839555    6.93389518254    9.59542323066  # HT
+    1519     336    28    -0.834   -9.75692323066    8.81121806829    9.59542323066  # OT
+    1520     336    27     0.417    -8.9999729034    9.39710034491    9.59542323066  # HT
+    1521     336    27     0.417   -10.5138735579    9.39710034491    9.59542323066  # HT
+    1522     337    28    -0.834   -9.75692323066    11.2744232307   -12.5734232307  # OT
+    1523     337    27     0.417    -8.9999729034    11.8603055073   -12.5734232307  # HT
+    1524     337    27     0.417   -10.5138735579    11.8603055073   -12.5734232307  # HT
+    1525     338    28    -0.834   -7.29371806829     13.737628393   -12.5734232307  # OT
+    1526     338    27     0.417   -6.53676774103    14.3235106696   -12.5734232307  # HT
+    1527     338    27     0.417   -8.05066839555    14.3235106696   -12.5734232307  # HT
+    1528     339    28    -0.834   -7.29371806829    11.2744232307   -10.1102180683  # OT
+    1529     339    27     0.417   -6.53676774103    11.8603055073   -10.1102180683  # HT
+    1530     339    27     0.417   -8.05066839555    11.8603055073   -10.1102180683  # HT
+    1531     340    28    -0.834   -9.75692323066     13.737628393   -10.1102180683  # OT
+    1532     340    27     0.417    -8.9999729034    14.3235106696   -10.1102180683  # HT
+    1533     340    27     0.417   -10.5138735579    14.3235106696   -10.1102180683  # HT
+    1534     341    28    -0.834   -9.75692323066    11.2744232307   -7.64701290592  # OT
+    1535     341    27     0.417    -8.9999729034    11.8603055073   -7.64701290592  # HT
+    1536     341    27     0.417   -10.5138735579    11.8603055073   -7.64701290592  # HT
+    1537     342    28    -0.834   -9.75692323066     13.737628393   -5.18380774355  # OT
+    1538     342    27     0.417    -8.9999729034    14.3235106696   -5.18380774355  # HT
+    1539     342    27     0.417   -10.5138735579    14.3235106696   -5.18380774355  # HT
+    1540     343    28    -0.834   -7.29371806829     13.737628393   -2.72060258118  # OT
+    1541     343    27     0.417   -6.53676774103    14.3235106696   -2.72060258118  # HT
+    1542     343    27     0.417   -8.05066839555    14.3235106696   -2.72060258118  # HT
+    1543     344    28    -0.834   -9.75692323066     13.737628393  -0.257397418816  # OT
+    1544     344    27     0.417    -8.9999729034    14.3235106696  -0.257397418816  # HT
+    1545     344    27     0.417   -10.5138735579    14.3235106696  -0.257397418816  # HT
+    1546     345    28    -0.834   -9.75692323066    11.2744232307    2.20580774355  # OT
+    1547     345    27     0.417    -8.9999729034    11.8603055073    2.20580774355  # HT
+    1548     345    27     0.417   -10.5138735579    11.8603055073    2.20580774355  # HT
+    1549     346    28    -0.834   -7.29371806829     13.737628393    2.20580774355  # OT
+    1550     346    27     0.417   -6.53676774103    14.3235106696    2.20580774355  # HT
+    1551     346    27     0.417   -8.05066839555    14.3235106696    2.20580774355  # HT
+    1552     347    28    -0.834   -7.29371806829    11.2744232307    4.66901290592  # OT
+    1553     347    27     0.417   -6.53676774103    11.8603055073    4.66901290592  # HT
+    1554     347    27     0.417   -8.05066839555    11.8603055073    4.66901290592  # HT
+    1555     348    28    -0.834   -9.75692323066     13.737628393    4.66901290592  # OT
+    1556     348    27     0.417    -8.9999729034    14.3235106696    4.66901290592  # HT
+    1557     348    27     0.417   -10.5138735579    14.3235106696    4.66901290592  # HT
+    1558     349    28    -0.834   -9.75692323066    11.2744232307    7.13221806829  # OT
+    1559     349    27     0.417    -8.9999729034    11.8603055073    7.13221806829  # HT
+    1560     349    27     0.417   -10.5138735579    11.8603055073    7.13221806829  # HT
+    1561     350    28    -0.834   -7.29371806829     13.737628393    7.13221806829  # OT
+    1562     350    27     0.417   -6.53676774103    14.3235106696    7.13221806829  # HT
+    1563     350    27     0.417   -8.05066839555    14.3235106696    7.13221806829  # HT
+    1564     351    28    -0.834   -7.29371806829    11.2744232307    9.59542323066  # OT
+    1565     351    27     0.417   -6.53676774103    11.8603055073    9.59542323066  # HT
+    1566     351    27     0.417   -8.05066839555    11.8603055073    9.59542323066  # HT
+    1567     352    28    -0.834   -9.75692323066     13.737628393    9.59542323066  # OT
+    1568     352    27     0.417    -8.9999729034    14.3235106696    9.59542323066  # HT
+    1569     352    27     0.417   -10.5138735579    14.3235106696    9.59542323066  # HT
+    1570     353    28    -0.834   -4.83051290592    -13.357628393   -12.5734232307  # OT
+    1571     353    27     0.417   -4.07356257866   -12.7717461164   -12.5734232307  # HT
+    1572     353    27     0.417   -5.58746323319   -12.7717461164   -12.5734232307  # HT
+    1573     354    28    -0.834   -2.36730774355   -10.8944232307   -12.5734232307  # OT
+    1574     354    27     0.417   -1.61035741629    -10.308540954   -12.5734232307  # HT
+    1575     354    27     0.417   -3.12425807082    -10.308540954   -12.5734232307  # HT
+    1576     355    28    -0.834   -2.36730774355    -13.357628393   -10.1102180683  # OT
+    1577     355    27     0.417   -1.61035741629   -12.7717461164   -10.1102180683  # HT
+    1578     355    27     0.417   -3.12425807082   -12.7717461164   -10.1102180683  # HT
+    1579     356    28    -0.834   -4.83051290592   -10.8944232307   -10.1102180683  # OT
+    1580     356    27     0.417   -4.07356257866    -10.308540954   -10.1102180683  # HT
+    1581     356    27     0.417   -5.58746323319    -10.308540954   -10.1102180683  # HT
+    1582     357    28    -0.834   -4.83051290592    -13.357628393   -7.64701290592  # OT
+    1583     357    27     0.417   -4.07356257866   -12.7717461164   -7.64701290592  # HT
+    1584     357    27     0.417   -5.58746323319   -12.7717461164   -7.64701290592  # HT
+    1585     358    28    -0.834   -2.36730774355   -10.8944232307   -7.64701290592  # OT
+    1586     358    27     0.417   -1.61035741629    -10.308540954   -7.64701290592  # HT
+    1587     358    27     0.417   -3.12425807082    -10.308540954   -7.64701290592  # HT
+    1588     359    28    -0.834   -2.36730774355    -13.357628393   -5.18380774355  # OT
+    1589     359    27     0.417   -1.61035741629   -12.7717461164   -5.18380774355  # HT
+    1590     359    27     0.417   -3.12425807082   -12.7717461164   -5.18380774355  # HT
+    1591     360    28    -0.834   -2.36730774355    -13.357628393  -0.257397418816  # OT
+    1592     360    27     0.417   -1.61035741629   -12.7717461164  -0.257397418816  # HT
+    1593     360    27     0.417   -3.12425807082   -12.7717461164  -0.257397418816  # HT
+    1594     361    28    -0.834   -4.83051290592    -13.357628393    2.20580774355  # OT
+    1595     361    27     0.417   -4.07356257866   -12.7717461164    2.20580774355  # HT
+    1596     361    27     0.417   -5.58746323319   -12.7717461164    2.20580774355  # HT
+    1597     362    28    -0.834   -2.36730774355    -13.357628393    4.66901290592  # OT
+    1598     362    27     0.417   -1.61035741629   -12.7717461164    4.66901290592  # HT
+    1599     362    27     0.417   -3.12425807082   -12.7717461164    4.66901290592  # HT
+    1600     363    28    -0.834   -4.83051290592    -13.357628393    7.13221806829  # OT
+    1601     363    27     0.417   -4.07356257866   -12.7717461164    7.13221806829  # HT
+    1602     363    27     0.417   -5.58746323319   -12.7717461164    7.13221806829  # HT
+    1603     364    28    -0.834   -2.36730774355   -10.8944232307    7.13221806829  # OT
+    1604     364    27     0.417   -1.61035741629    -10.308540954    7.13221806829  # HT
+    1605     364    27     0.417   -3.12425807082    -10.308540954    7.13221806829  # HT
+    1606     365    28    -0.834   -2.36730774355    -13.357628393    9.59542323066  # OT
+    1607     365    27     0.417   -1.61035741629   -12.7717461164    9.59542323066  # HT
+    1608     365    27     0.417   -3.12425807082   -12.7717461164    9.59542323066  # HT
+    1609     366    28    -0.834   -4.83051290592   -10.8944232307    9.59542323066  # OT
+    1610     366    27     0.417   -4.07356257866    -10.308540954    9.59542323066  # HT
+    1611     366    27     0.417   -5.58746323319    -10.308540954    9.59542323066  # HT
+    1612     367    28    -0.834   -4.83051290592   -8.43121806829   -12.5734232307  # OT
+    1613     367    27     0.417   -4.07356257866   -7.84533579167   -12.5734232307  # HT
+    1614     367    27     0.417   -5.58746323319   -7.84533579167   -12.5734232307  # HT
+    1615     368    28    -0.834   -2.36730774355   -5.96801290592   -12.5734232307  # OT
+    1616     368    27     0.417   -1.61035741629    -5.3821306293   -12.5734232307  # HT
+    1617     368    27     0.417   -3.12425807082    -5.3821306293   -12.5734232307  # HT
+    1618     369    28    -0.834   -2.36730774355   -8.43121806829   -10.1102180683  # OT
+    1619     369    27     0.417   -1.61035741629   -7.84533579167   -10.1102180683  # HT
+    1620     369    27     0.417   -3.12425807082   -7.84533579167   -10.1102180683  # HT
+    1621     370    28    -0.834   -4.83051290592   -5.96801290592   -10.1102180683  # OT
+    1622     370    27     0.417   -4.07356257866    -5.3821306293   -10.1102180683  # HT
+    1623     370    27     0.417   -5.58746323319    -5.3821306293   -10.1102180683  # HT
+    1624     371    28    -0.834   -4.83051290592   -5.96801290592    9.59542323066  # OT
+    1625     371    27     0.417   -4.07356257866    -5.3821306293    9.59542323066  # HT
+    1626     371    27     0.417   -5.58746323319    -5.3821306293    9.59542323066  # HT
+    1627     372    28    -0.834   -4.83051290592   -3.50480774355   -12.5734232307  # OT
+    1628     372    27     0.417   -4.07356257866   -2.91892546693   -12.5734232307  # HT
+    1629     372    27     0.417   -5.58746323319   -2.91892546693   -12.5734232307  # HT
+    1630     373    28    -0.834   -2.36730774355   -1.04160258118   -12.5734232307  # OT
+    1631     373    27     0.417   -1.61035741629  -0.455720304566   -12.5734232307  # HT
+    1632     373    27     0.417   -3.12425807082  -0.455720304566   -12.5734232307  # HT
+    1633     374    28    -0.834   -2.36730774355   -3.50480774355   -10.1102180683  # OT
+    1634     374    27     0.417   -1.61035741629   -2.91892546693   -10.1102180683  # HT
+    1635     374    27     0.417   -3.12425807082   -2.91892546693   -10.1102180683  # HT
+    1636     375    28    -0.834   -4.83051290592   -1.04160258118   -10.1102180683  # OT
+    1637     375    27     0.417   -4.07356257866  -0.455720304566   -10.1102180683  # HT
+    1638     375    27     0.417   -5.58746323319  -0.455720304566   -10.1102180683  # HT
+    1639     376    28    -0.834   -4.83051290592    1.42160258118   -12.5734232307  # OT
+    1640     376    27     0.417   -4.07356257866     2.0074848578   -12.5734232307  # HT
+    1641     376    27     0.417   -5.58746323319     2.0074848578   -12.5734232307  # HT
+    1642     377    28    -0.834   -2.36730774355    3.88480774355   -12.5734232307  # OT
+    1643     377    27     0.417   -1.61035741629    4.47069002017   -12.5734232307  # HT
+    1644     377    27     0.417   -3.12425807082    4.47069002017   -12.5734232307  # HT
+    1645     378    28    -0.834   -4.83051290592    6.34801290592   -12.5734232307  # OT
+    1646     378    27     0.417   -4.07356257866    6.93389518254   -12.5734232307  # HT
+    1647     378    27     0.417   -5.58746323319    6.93389518254   -12.5734232307  # HT
+    1648     379    28    -0.834   -2.36730774355    8.81121806829   -12.5734232307  # OT
+    1649     379    27     0.417   -1.61035741629    9.39710034491   -12.5734232307  # HT
+    1650     379    27     0.417   -3.12425807082    9.39710034491   -12.5734232307  # HT
+    1651     380    28    -0.834   -2.36730774355    6.34801290592   -10.1102180683  # OT
+    1652     380    27     0.417   -1.61035741629    6.93389518254   -10.1102180683  # HT
+    1653     380    27     0.417   -3.12425807082    6.93389518254   -10.1102180683  # HT
+    1654     381    28    -0.834   -4.83051290592    8.81121806829   -10.1102180683  # OT
+    1655     381    27     0.417   -4.07356257866    9.39710034491   -10.1102180683  # HT
+    1656     381    27     0.417   -5.58746323319    9.39710034491   -10.1102180683  # HT
+    1657     382    28    -0.834   -2.36730774355    8.81121806829    7.13221806829  # OT
+    1658     382    27     0.417   -1.61035741629    9.39710034491    7.13221806829  # HT
+    1659     382    27     0.417   -3.12425807082    9.39710034491    7.13221806829  # HT
+    1660     383    28    -0.834   -2.36730774355    6.34801290592    9.59542323066  # OT
+    1661     383    27     0.417   -1.61035741629    6.93389518254    9.59542323066  # HT
+    1662     383    27     0.417   -3.12425807082    6.93389518254    9.59542323066  # HT
+    1663     384    28    -0.834   -4.83051290592    8.81121806829    9.59542323066  # OT
+    1664     384    27     0.417   -4.07356257866    9.39710034491    9.59542323066  # HT
+    1665     384    27     0.417   -5.58746323319    9.39710034491    9.59542323066  # HT
+    1666     385    28    -0.834   -4.83051290592    11.2744232307   -12.5734232307  # OT
+    1667     385    27     0.417   -4.07356257866    11.8603055073   -12.5734232307  # HT
+    1668     385    27     0.417   -5.58746323319    11.8603055073   -12.5734232307  # HT
+    1669     386    28    -0.834   -2.36730774355     13.737628393   -12.5734232307  # OT
+    1670     386    27     0.417   -1.61035741629    14.3235106696   -12.5734232307  # HT
+    1671     386    27     0.417   -3.12425807082    14.3235106696   -12.5734232307  # HT
+    1672     387    28    -0.834   -2.36730774355    11.2744232307   -10.1102180683  # OT
+    1673     387    27     0.417   -1.61035741629    11.8603055073   -10.1102180683  # HT
+    1674     387    27     0.417   -3.12425807082    11.8603055073   -10.1102180683  # HT
+    1675     388    28    -0.834   -4.83051290592     13.737628393   -10.1102180683  # OT
+    1676     388    27     0.417   -4.07356257866    14.3235106696   -10.1102180683  # HT
+    1677     388    27     0.417   -5.58746323319    14.3235106696   -10.1102180683  # HT
+    1678     389    28    -0.834   -2.36730774355     13.737628393   -7.64701290592  # OT
+    1679     389    27     0.417   -1.61035741629    14.3235106696   -7.64701290592  # HT
+    1680     389    27     0.417   -3.12425807082    14.3235106696   -7.64701290592  # HT
+    1681     390    28    -0.834   -2.36730774355     13.737628393   -2.72060258118  # OT
+    1682     390    27     0.417   -1.61035741629    14.3235106696   -2.72060258118  # HT
+    1683     390    27     0.417   -3.12425807082    14.3235106696   -2.72060258118  # HT
+    1684     391    28    -0.834   -2.36730774355    11.2744232307  -0.257397418816  # OT
+    1685     391    27     0.417   -1.61035741629    11.8603055073  -0.257397418816  # HT
+    1686     391    27     0.417   -3.12425807082    11.8603055073  -0.257397418816  # HT
+    1687     392    28    -0.834   -4.83051290592     13.737628393  -0.257397418816  # OT
+    1688     392    27     0.417   -4.07356257866    14.3235106696  -0.257397418816  # HT
+    1689     392    27     0.417   -5.58746323319    14.3235106696  -0.257397418816  # HT
+    1690     393    28    -0.834   -4.83051290592    11.2744232307    2.20580774355  # OT
+    1691     393    27     0.417   -4.07356257866    11.8603055073    2.20580774355  # HT
+    1692     393    27     0.417   -5.58746323319    11.8603055073    2.20580774355  # HT
+    1693     394    28    -0.834   -2.36730774355     13.737628393    2.20580774355  # OT
+    1694     394    27     0.417   -1.61035741629    14.3235106696    2.20580774355  # HT
+    1695     394    27     0.417   -3.12425807082    14.3235106696    2.20580774355  # HT
+    1696     395    28    -0.834   -2.36730774355    11.2744232307    4.66901290592  # OT
+    1697     395    27     0.417   -1.61035741629    11.8603055073    4.66901290592  # HT
+    1698     395    27     0.417   -3.12425807082    11.8603055073    4.66901290592  # HT
+    1699     396    28    -0.834   -4.83051290592     13.737628393    4.66901290592  # OT
+    1700     396    27     0.417   -4.07356257866    14.3235106696    4.66901290592  # HT
+    1701     396    27     0.417   -5.58746323319    14.3235106696    4.66901290592  # HT
+    1702     397    28    -0.834   -4.83051290592    11.2744232307    7.13221806829  # OT
+    1703     397    27     0.417   -4.07356257866    11.8603055073    7.13221806829  # HT
+    1704     397    27     0.417   -5.58746323319    11.8603055073    7.13221806829  # HT
+    1705     398    28    -0.834   -2.36730774355     13.737628393    7.13221806829  # OT
+    1706     398    27     0.417   -1.61035741629    14.3235106696    7.13221806829  # HT
+    1707     398    27     0.417   -3.12425807082    14.3235106696    7.13221806829  # HT
+    1708     399    28    -0.834   -2.36730774355    11.2744232307    9.59542323066  # OT
+    1709     399    27     0.417   -1.61035741629    11.8603055073    9.59542323066  # HT
+    1710     399    27     0.417   -3.12425807082    11.8603055073    9.59542323066  # HT
+    1711     400    28    -0.834   -4.83051290592     13.737628393    9.59542323066  # OT
+    1712     400    27     0.417   -4.07356257866    14.3235106696    9.59542323066  # HT
+    1713     400    27     0.417   -5.58746323319    14.3235106696    9.59542323066  # HT
+    1714     401    28    -0.834  0.0958974188157    -13.357628393   -12.5734232307  # OT
+    1715     401    27     0.417   0.852847746079   -12.7717461164   -12.5734232307  # HT
+    1716     401    27     0.417  -0.661052908448   -12.7717461164   -12.5734232307  # HT
+    1717     402    28    -0.834    2.55910258118   -10.8944232307   -12.5734232307  # OT
+    1718     402    27     0.417    3.31605290845    -10.308540954   -12.5734232307  # HT
+    1719     402    27     0.417    1.80215225392    -10.308540954   -12.5734232307  # HT
+    1720     403    28    -0.834    2.55910258118    -13.357628393   -10.1102180683  # OT
+    1721     403    27     0.417    3.31605290845   -12.7717461164   -10.1102180683  # HT
+    1722     403    27     0.417    1.80215225392   -12.7717461164   -10.1102180683  # HT
+    1723     404    28    -0.834  0.0958974188157   -10.8944232307   -10.1102180683  # OT
+    1724     404    27     0.417   0.852847746079    -10.308540954   -10.1102180683  # HT
+    1725     404    27     0.417  -0.661052908448    -10.308540954   -10.1102180683  # HT
+    1726     405    28    -0.834  0.0958974188157    -13.357628393   -7.64701290592  # OT
+    1727     405    27     0.417   0.852847746079   -12.7717461164   -7.64701290592  # HT
+    1728     405    27     0.417  -0.661052908448   -12.7717461164   -7.64701290592  # HT
+    1729     406    28    -0.834    2.55910258118   -10.8944232307   -7.64701290592  # OT
+    1730     406    27     0.417    3.31605290845    -10.308540954   -7.64701290592  # HT
+    1731     406    27     0.417    1.80215225392    -10.308540954   -7.64701290592  # HT
+    1732     407    28    -0.834    2.55910258118    -13.357628393   -5.18380774355  # OT
+    1733     407    27     0.417    3.31605290845   -12.7717461164   -5.18380774355  # HT
+    1734     407    27     0.417    1.80215225392   -12.7717461164   -5.18380774355  # HT
+    1735     408    28    -0.834  0.0958974188157   -10.8944232307   -5.18380774355  # OT
+    1736     408    27     0.417   0.852847746079    -10.308540954   -5.18380774355  # HT
+    1737     408    27     0.417  -0.661052908448    -10.308540954   -5.18380774355  # HT
+    1738     409    28    -0.834  0.0958974188157    -13.357628393   -2.72060258118  # OT
+    1739     409    27     0.417   0.852847746079   -12.7717461164   -2.72060258118  # HT
+    1740     409    27     0.417  -0.661052908448   -12.7717461164   -2.72060258118  # HT
+    1741     410    28    -0.834    2.55910258118   -10.8944232307   -2.72060258118  # OT
+    1742     410    27     0.417    3.31605290845    -10.308540954   -2.72060258118  # HT
+    1743     410    27     0.417    1.80215225392    -10.308540954   -2.72060258118  # HT
+    1744     411    28    -0.834    2.55910258118    -13.357628393  -0.257397418816  # OT
+    1745     411    27     0.417    3.31605290845   -12.7717461164  -0.257397418816  # HT
+    1746     411    27     0.417    1.80215225392   -12.7717461164  -0.257397418816  # HT
+    1747     412    28    -0.834  0.0958974188157    -13.357628393    2.20580774355  # OT
+    1748     412    27     0.417   0.852847746079   -12.7717461164    2.20580774355  # HT
+    1749     412    27     0.417  -0.661052908448   -12.7717461164    2.20580774355  # HT
+    1750     413    28    -0.834    2.55910258118   -10.8944232307    2.20580774355  # OT
+    1751     413    27     0.417    3.31605290845    -10.308540954    2.20580774355  # HT
+    1752     413    27     0.417    1.80215225392    -10.308540954    2.20580774355  # HT
+    1753     414    28    -0.834    2.55910258118    -13.357628393    4.66901290592  # OT
+    1754     414    27     0.417    3.31605290845   -12.7717461164    4.66901290592  # HT
+    1755     414    27     0.417    1.80215225392   -12.7717461164    4.66901290592  # HT
+    1756     415    28    -0.834  0.0958974188157   -10.8944232307    4.66901290592  # OT
+    1757     415    27     0.417   0.852847746079    -10.308540954    4.66901290592  # HT
+    1758     415    27     0.417  -0.661052908448    -10.308540954    4.66901290592  # HT
+    1759     416    28    -0.834  0.0958974188157    -13.357628393    7.13221806829  # OT
+    1760     416    27     0.417   0.852847746079   -12.7717461164    7.13221806829  # HT
+    1761     416    27     0.417  -0.661052908448   -12.7717461164    7.13221806829  # HT
+    1762     417    28    -0.834    2.55910258118   -10.8944232307    7.13221806829  # OT
+    1763     417    27     0.417    3.31605290845    -10.308540954    7.13221806829  # HT
+    1764     417    27     0.417    1.80215225392    -10.308540954    7.13221806829  # HT
+    1765     418    28    -0.834    2.55910258118    -13.357628393    9.59542323066  # OT
+    1766     418    27     0.417    3.31605290845   -12.7717461164    9.59542323066  # HT
+    1767     418    27     0.417    1.80215225392   -12.7717461164    9.59542323066  # HT
+    1768     419    28    -0.834  0.0958974188157   -10.8944232307    9.59542323066  # OT
+    1769     419    27     0.417   0.852847746079    -10.308540954    9.59542323066  # HT
+    1770     419    27     0.417  -0.661052908448    -10.308540954    9.59542323066  # HT
+    1771     420    28    -0.834  0.0958974188157   -8.43121806829   -12.5734232307  # OT
+    1772     420    27     0.417   0.852847746079   -7.84533579167   -12.5734232307  # HT
+    1773     420    27     0.417  -0.661052908448   -7.84533579167   -12.5734232307  # HT
+    1774     421    28    -0.834    2.55910258118   -8.43121806829   -10.1102180683  # OT
+    1775     421    27     0.417    3.31605290845   -7.84533579167   -10.1102180683  # HT
+    1776     421    27     0.417    1.80215225392   -7.84533579167   -10.1102180683  # HT
+    1777     422    28    -0.834    2.55910258118   -8.43121806829   -5.18380774355  # OT
+    1778     422    27     0.417    3.31605290845   -7.84533579167   -5.18380774355  # HT
+    1779     422    27     0.417    1.80215225392   -7.84533579167   -5.18380774355  # HT
+    1780     423    28    -0.834  0.0958974188157   -3.50480774355   -12.5734232307  # OT
+    1781     423    27     0.417   0.852847746079   -2.91892546693   -12.5734232307  # HT
+    1782     423    27     0.417  -0.661052908448   -2.91892546693   -12.5734232307  # HT
+    1783     424    28    -0.834    2.55910258118   -1.04160258118   -12.5734232307  # OT
+    1784     424    27     0.417    3.31605290845  -0.455720304566   -12.5734232307  # HT
+    1785     424    27     0.417    1.80215225392  -0.455720304566   -12.5734232307  # HT
+    1786     425    28    -0.834  0.0958974188157    1.42160258118   -12.5734232307  # OT
+    1787     425    27     0.417   0.852847746079     2.0074848578   -12.5734232307  # HT
+    1788     425    27     0.417  -0.661052908448     2.0074848578   -12.5734232307  # HT
+    1789     426    28    -0.834    2.55910258118    3.88480774355   -12.5734232307  # OT
+    1790     426    27     0.417    3.31605290845    4.47069002017   -12.5734232307  # HT
+    1791     426    27     0.417    1.80215225392    4.47069002017   -12.5734232307  # HT
+    1792     427    28    -0.834  0.0958974188157    3.88480774355   -10.1102180683  # OT
+    1793     427    27     0.417   0.852847746079    4.47069002017   -10.1102180683  # HT
+    1794     427    27     0.417  -0.661052908448    4.47069002017   -10.1102180683  # HT
+    1795     428    28    -0.834  0.0958974188157    3.88480774355    9.59542323066  # OT
+    1796     428    27     0.417   0.852847746079    4.47069002017    9.59542323066  # HT
+    1797     428    27     0.417  -0.661052908448    4.47069002017    9.59542323066  # HT
+    1798     429    28    -0.834  0.0958974188157    6.34801290592   -12.5734232307  # OT
+    1799     429    27     0.417   0.852847746079    6.93389518254   -12.5734232307  # HT
+    1800     429    27     0.417  -0.661052908448    6.93389518254   -12.5734232307  # HT
+    1801     430    28    -0.834    2.55910258118    8.81121806829   -12.5734232307  # OT
+    1802     430    27     0.417    3.31605290845    9.39710034491   -12.5734232307  # HT
+    1803     430    27     0.417    1.80215225392    9.39710034491   -12.5734232307  # HT
+    1804     431    30         1    2.55910258118    6.34801290592   -10.1102180683  # SOD
+    1805     432    28    -0.834  0.0958974188157    8.81121806829   -10.1102180683  # OT
+    1806     432    27     0.417   0.852847746079    9.39710034491   -10.1102180683  # HT
+    1807     432    27     0.417  -0.661052908448    9.39710034491   -10.1102180683  # HT
+    1808     433    28    -0.834  0.0958974188157    8.81121806829    4.66901290592  # OT
+    1809     433    27     0.417   0.852847746079    9.39710034491    4.66901290592  # HT
+    1810     433    27     0.417  -0.661052908448    9.39710034491    4.66901290592  # HT
+    1811     434    28    -0.834    2.55910258118    8.81121806829    7.13221806829  # OT
+    1812     434    27     0.417    3.31605290845    9.39710034491    7.13221806829  # HT
+    1813     434    27     0.417    1.80215225392    9.39710034491    7.13221806829  # HT
+    1814     435    28    -0.834  0.0958974188157    8.81121806829    9.59542323066  # OT
+    1815     435    27     0.417   0.852847746079    9.39710034491    9.59542323066  # HT
+    1816     435    27     0.417  -0.661052908448    9.39710034491    9.59542323066  # HT
+    1817     436    28    -0.834  0.0958974188157    11.2744232307   -12.5734232307  # OT
+    1818     436    27     0.417   0.852847746079    11.8603055073   -12.5734232307  # HT
+    1819     436    27     0.417  -0.661052908448    11.8603055073   -12.5734232307  # HT
+    1820     437    28    -0.834    2.55910258118     13.737628393   -12.5734232307  # OT
+    1821     437    27     0.417    3.31605290845    14.3235106696   -12.5734232307  # HT
+    1822     437    27     0.417    1.80215225392    14.3235106696   -12.5734232307  # HT
+    1823     438    28    -0.834    2.55910258118    11.2744232307   -10.1102180683  # OT
+    1824     438    27     0.417    3.31605290845    11.8603055073   -10.1102180683  # HT
+    1825     438    27     0.417    1.80215225392    11.8603055073   -10.1102180683  # HT
+    1826     439    28    -0.834  0.0958974188157     13.737628393   -10.1102180683  # OT
+    1827     439    27     0.417   0.852847746079    14.3235106696   -10.1102180683  # HT
+    1828     439    27     0.417  -0.661052908448    14.3235106696   -10.1102180683  # HT
+    1829     440    28    -0.834  0.0958974188157    11.2744232307   -7.64701290592  # OT
+    1830     440    27     0.417   0.852847746079    11.8603055073   -7.64701290592  # HT
+    1831     440    27     0.417  -0.661052908448    11.8603055073   -7.64701290592  # HT
+    1832     441    28    -0.834    2.55910258118     13.737628393   -7.64701290592  # OT
+    1833     441    27     0.417    3.31605290845    14.3235106696   -7.64701290592  # HT
+    1834     441    27     0.417    1.80215225392    14.3235106696   -7.64701290592  # HT
+    1835     442    28    -0.834    2.55910258118    11.2744232307   -5.18380774355  # OT
+    1836     442    27     0.417    3.31605290845    11.8603055073   -5.18380774355  # HT
+    1837     442    27     0.417    1.80215225392    11.8603055073   -5.18380774355  # HT
+    1838     443    28    -0.834  0.0958974188157     13.737628393   -5.18380774355  # OT
+    1839     443    27     0.417   0.852847746079    14.3235106696   -5.18380774355  # HT
+    1840     443    27     0.417  -0.661052908448    14.3235106696   -5.18380774355  # HT
+    1841     444    28    -0.834    2.55910258118     13.737628393   -2.72060258118  # OT
+    1842     444    27     0.417    3.31605290845    14.3235106696   -2.72060258118  # HT
+    1843     444    27     0.417    1.80215225392    14.3235106696   -2.72060258118  # HT
+    1844     445    28    -0.834  0.0958974188157     13.737628393    4.66901290592  # OT
+    1845     445    27     0.417   0.852847746079    14.3235106696    4.66901290592  # HT
+    1846     445    27     0.417  -0.661052908448    14.3235106696    4.66901290592  # HT
+    1847     446    28    -0.834  0.0958974188157    11.2744232307    7.13221806829  # OT
+    1848     446    27     0.417   0.852847746079    11.8603055073    7.13221806829  # HT
+    1849     446    27     0.417  -0.661052908448    11.8603055073    7.13221806829  # HT
+    1850     447    28    -0.834    2.55910258118     13.737628393    7.13221806829  # OT
+    1851     447    27     0.417    3.31605290845    14.3235106696    7.13221806829  # HT
+    1852     447    27     0.417    1.80215225392    14.3235106696    7.13221806829  # HT
+    1853     448    28    -0.834    2.55910258118    11.2744232307    9.59542323066  # OT
+    1854     448    27     0.417    3.31605290845    11.8603055073    9.59542323066  # HT
+    1855     448    27     0.417    1.80215225392    11.8603055073    9.59542323066  # HT
+    1856     449    28    -0.834  0.0958974188157     13.737628393    9.59542323066  # OT
+    1857     449    27     0.417   0.852847746079    14.3235106696    9.59542323066  # HT
+    1858     449    27     0.417  -0.661052908448    14.3235106696    9.59542323066  # HT
+    1859     450    28    -0.834    5.02230774355    -13.357628393   -12.5734232307  # OT
+    1860     450    27     0.417    5.77925807082   -12.7717461164   -12.5734232307  # HT
+    1861     450    27     0.417    4.26535741629   -12.7717461164   -12.5734232307  # HT
+    1862     451    28    -0.834    7.48551290592   -10.8944232307   -12.5734232307  # OT
+    1863     451    27     0.417    8.24246323319    -10.308540954   -12.5734232307  # HT
+    1864     451    27     0.417    6.72856257866    -10.308540954   -12.5734232307  # HT
+    1865     452    28    -0.834    7.48551290592    -13.357628393   -10.1102180683  # OT
+    1866     452    27     0.417    8.24246323319   -12.7717461164   -10.1102180683  # HT
+    1867     452    27     0.417    6.72856257866   -12.7717461164   -10.1102180683  # HT
+    1868     453    28    -0.834    5.02230774355   -10.8944232307   -10.1102180683  # OT
+    1869     453    27     0.417    5.77925807082    -10.308540954   -10.1102180683  # HT
+    1870     453    27     0.417    4.26535741629    -10.308540954   -10.1102180683  # HT
+    1871     454    28    -0.834    5.02230774355    -13.357628393   -7.64701290592  # OT
+    1872     454    27     0.417    5.77925807082   -12.7717461164   -7.64701290592  # HT
+    1873     454    27     0.417    4.26535741629   -12.7717461164   -7.64701290592  # HT
+    1874     455    28    -0.834    7.48551290592   -10.8944232307   -7.64701290592  # OT
+    1875     455    27     0.417    8.24246323319    -10.308540954   -7.64701290592  # HT
+    1876     455    27     0.417    6.72856257866    -10.308540954   -7.64701290592  # HT
+    1877     456    28    -0.834    7.48551290592    -13.357628393   -5.18380774355  # OT
+    1878     456    27     0.417    8.24246323319   -12.7717461164   -5.18380774355  # HT
+    1879     456    27     0.417    6.72856257866   -12.7717461164   -5.18380774355  # HT
+    1880     457    28    -0.834    5.02230774355   -10.8944232307   -5.18380774355  # OT
+    1881     457    27     0.417    5.77925807082    -10.308540954   -5.18380774355  # HT
+    1882     457    27     0.417    4.26535741629    -10.308540954   -5.18380774355  # HT
+    1883     458    28    -0.834    5.02230774355    -13.357628393   -2.72060258118  # OT
+    1884     458    27     0.417    5.77925807082   -12.7717461164   -2.72060258118  # HT
+    1885     458    27     0.417    4.26535741629   -12.7717461164   -2.72060258118  # HT
+    1886     459    28    -0.834    7.48551290592   -10.8944232307   -2.72060258118  # OT
+    1887     459    27     0.417    8.24246323319    -10.308540954   -2.72060258118  # HT
+    1888     459    27     0.417    6.72856257866    -10.308540954   -2.72060258118  # HT
+    1889     460    28    -0.834    7.48551290592    -13.357628393  -0.257397418816  # OT
+    1890     460    27     0.417    8.24246323319   -12.7717461164  -0.257397418816  # HT
+    1891     460    27     0.417    6.72856257866   -12.7717461164  -0.257397418816  # HT
+    1892     461    28    -0.834    5.02230774355    -13.357628393    2.20580774355  # OT
+    1893     461    27     0.417    5.77925807082   -12.7717461164    2.20580774355  # HT
+    1894     461    27     0.417    4.26535741629   -12.7717461164    2.20580774355  # HT
+    1895     462    28    -0.834    7.48551290592   -10.8944232307    2.20580774355  # OT
+    1896     462    27     0.417    8.24246323319    -10.308540954    2.20580774355  # HT
+    1897     462    27     0.417    6.72856257866    -10.308540954    2.20580774355  # HT
+    1898     463    28    -0.834    7.48551290592    -13.357628393    4.66901290592  # OT
+    1899     463    27     0.417    8.24246323319   -12.7717461164    4.66901290592  # HT
+    1900     463    27     0.417    6.72856257866   -12.7717461164    4.66901290592  # HT
+    1901     464    28    -0.834    5.02230774355   -10.8944232307    4.66901290592  # OT
+    1902     464    27     0.417    5.77925807082    -10.308540954    4.66901290592  # HT
+    1903     464    27     0.417    4.26535741629    -10.308540954    4.66901290592  # HT
+    1904     465    28    -0.834    5.02230774355    -13.357628393    7.13221806829  # OT
+    1905     465    27     0.417    5.77925807082   -12.7717461164    7.13221806829  # HT
+    1906     465    27     0.417    4.26535741629   -12.7717461164    7.13221806829  # HT
+    1907     466    28    -0.834    7.48551290592   -10.8944232307    7.13221806829  # OT
+    1908     466    27     0.417    8.24246323319    -10.308540954    7.13221806829  # HT
+    1909     466    27     0.417    6.72856257866    -10.308540954    7.13221806829  # HT
+    1910     467    28    -0.834    7.48551290592    -13.357628393    9.59542323066  # OT
+    1911     467    27     0.417    8.24246323319   -12.7717461164    9.59542323066  # HT
+    1912     467    27     0.417    6.72856257866   -12.7717461164    9.59542323066  # HT
+    1913     468    28    -0.834    5.02230774355   -10.8944232307    9.59542323066  # OT
+    1914     468    27     0.417    5.77925807082    -10.308540954    9.59542323066  # HT
+    1915     468    27     0.417    4.26535741629    -10.308540954    9.59542323066  # HT
+    1916     469    28    -0.834    5.02230774355   -8.43121806829   -12.5734232307  # OT
+    1917     469    27     0.417    5.77925807082   -7.84533579167   -12.5734232307  # HT
+    1918     469    27     0.417    4.26535741629   -7.84533579167   -12.5734232307  # HT
+    1919     470    28    -0.834    7.48551290592   -8.43121806829   -10.1102180683  # OT
+    1920     470    27     0.417    8.24246323319   -7.84533579167   -10.1102180683  # HT
+    1921     470    27     0.417    6.72856257866   -7.84533579167   -10.1102180683  # HT
+    1922     471    28    -0.834    5.02230774355   -5.96801290592   -10.1102180683  # OT
+    1923     471    27     0.417    5.77925807082    -5.3821306293   -10.1102180683  # HT
+    1924     471    27     0.417    4.26535741629    -5.3821306293   -10.1102180683  # HT
+    1925     472    28    -0.834    5.02230774355   -8.43121806829   -7.64701290592  # OT
+    1926     472    27     0.417    5.77925807082   -7.84533579167   -7.64701290592  # HT
+    1927     472    27     0.417    4.26535741629   -7.84533579167   -7.64701290592  # HT
+    1928     473    28    -0.834    7.48551290592   -8.43121806829    9.59542323066  # OT
+    1929     473    27     0.417    8.24246323319   -7.84533579167    9.59542323066  # HT
+    1930     473    27     0.417    6.72856257866   -7.84533579167    9.59542323066  # HT
+    1931     474    28    -0.834    5.02230774355   -1.04160258118    9.59542323066  # OT
+    1932     474    27     0.417    5.77925807082  -0.455720304566    9.59542323066  # HT
+    1933     474    27     0.417    4.26535741629  -0.455720304566    9.59542323066  # HT
+    1934     475    28    -0.834    5.02230774355    1.42160258118   -12.5734232307  # OT
+    1935     475    27     0.417    5.77925807082     2.0074848578   -12.5734232307  # HT
+    1936     475    27     0.417    4.26535741629     2.0074848578   -12.5734232307  # HT
+    1937     476    28    -0.834    7.48551290592    3.88480774355   -12.5734232307  # OT
+    1938     476    27     0.417    8.24246323319    4.47069002017   -12.5734232307  # HT
+    1939     476    27     0.417    6.72856257866    4.47069002017   -12.5734232307  # HT
+    1940     477    28    -0.834    7.48551290592    1.42160258118    9.59542323066  # OT
+    1941     477    27     0.417    8.24246323319     2.0074848578    9.59542323066  # HT
+    1942     477    27     0.417    6.72856257866     2.0074848578    9.59542323066  # HT
+    1943     478    28    -0.834    5.02230774355    6.34801290592   -12.5734232307  # OT
+    1944     478    27     0.417    5.77925807082    6.93389518254   -12.5734232307  # HT
+    1945     478    27     0.417    4.26535741629    6.93389518254   -12.5734232307  # HT
+    1946     479    28    -0.834    7.48551290592    8.81121806829   -12.5734232307  # OT
+    1947     479    27     0.417    8.24246323319    9.39710034491   -12.5734232307  # HT
+    1948     479    27     0.417    6.72856257866    9.39710034491   -12.5734232307  # HT
+    1949     480    28    -0.834    7.48551290592    6.34801290592   -10.1102180683  # OT
+    1950     480    27     0.417    8.24246323319    6.93389518254   -10.1102180683  # HT
+    1951     480    27     0.417    6.72856257866    6.93389518254   -10.1102180683  # HT
+    1952     481    28    -0.834    5.02230774355    8.81121806829   -10.1102180683  # OT
+    1953     481    27     0.417    5.77925807082    9.39710034491   -10.1102180683  # HT
+    1954     481    27     0.417    4.26535741629    9.39710034491   -10.1102180683  # HT
+    1955     482    28    -0.834    7.48551290592    8.81121806829   -7.64701290592  # OT
+    1956     482    27     0.417    8.24246323319    9.39710034491   -7.64701290592  # HT
+    1957     482    27     0.417    6.72856257866    9.39710034491   -7.64701290592  # HT
+    1958     483    28    -0.834    7.48551290592    6.34801290592    9.59542323066  # OT
+    1959     483    27     0.417    8.24246323319    6.93389518254    9.59542323066  # HT
+    1960     483    27     0.417    6.72856257866    6.93389518254    9.59542323066  # HT
+    1961     484    28    -0.834    5.02230774355    8.81121806829    9.59542323066  # OT
+    1962     484    27     0.417    5.77925807082    9.39710034491    9.59542323066  # HT
+    1963     484    27     0.417    4.26535741629    9.39710034491    9.59542323066  # HT
+    1964     485    28    -0.834    5.02230774355    11.2744232307   -12.5734232307  # OT
+    1965     485    27     0.417    5.77925807082    11.8603055073   -12.5734232307  # HT
+    1966     485    27     0.417    4.26535741629    11.8603055073   -12.5734232307  # HT
+    1967     486    28    -0.834    7.48551290592     13.737628393   -12.5734232307  # OT
+    1968     486    27     0.417    8.24246323319    14.3235106696   -12.5734232307  # HT
+    1969     486    27     0.417    6.72856257866    14.3235106696   -12.5734232307  # HT
+    1970     487    28    -0.834    7.48551290592    11.2744232307   -10.1102180683  # OT
+    1971     487    27     0.417    8.24246323319    11.8603055073   -10.1102180683  # HT
+    1972     487    27     0.417    6.72856257866    11.8603055073   -10.1102180683  # HT
+    1973     488    28    -0.834    5.02230774355     13.737628393   -10.1102180683  # OT
+    1974     488    27     0.417    5.77925807082    14.3235106696   -10.1102180683  # HT
+    1975     488    27     0.417    4.26535741629    14.3235106696   -10.1102180683  # HT
+    1976     489    28    -0.834    5.02230774355    11.2744232307   -7.64701290592  # OT
+    1977     489    27     0.417    5.77925807082    11.8603055073   -7.64701290592  # HT
+    1978     489    27     0.417    4.26535741629    11.8603055073   -7.64701290592  # HT
+    1979     490    28    -0.834    7.48551290592     13.737628393   -7.64701290592  # OT
+    1980     490    27     0.417    8.24246323319    14.3235106696   -7.64701290592  # HT
+    1981     490    27     0.417    6.72856257866    14.3235106696   -7.64701290592  # HT
+    1982     491    28    -0.834    7.48551290592    11.2744232307   -5.18380774355  # OT
+    1983     491    27     0.417    8.24246323319    11.8603055073   -5.18380774355  # HT
+    1984     491    27     0.417    6.72856257866    11.8603055073   -5.18380774355  # HT
+    1985     492    28    -0.834    5.02230774355     13.737628393   -5.18380774355  # OT
+    1986     492    27     0.417    5.77925807082    14.3235106696   -5.18380774355  # HT
+    1987     492    27     0.417    4.26535741629    14.3235106696   -5.18380774355  # HT
+    1988     493    28    -0.834    5.02230774355    11.2744232307   -2.72060258118  # OT
+    1989     493    27     0.417    5.77925807082    11.8603055073   -2.72060258118  # HT
+    1990     493    27     0.417    4.26535741629    11.8603055073   -2.72060258118  # HT
+    1991     494    28    -0.834    7.48551290592     13.737628393   -2.72060258118  # OT
+    1992     494    27     0.417    8.24246323319    14.3235106696   -2.72060258118  # HT
+    1993     494    27     0.417    6.72856257866    14.3235106696   -2.72060258118  # HT
+    1994     495    28    -0.834    7.48551290592     13.737628393    2.20580774355  # OT
+    1995     495    27     0.417    8.24246323319    14.3235106696    2.20580774355  # HT
+    1996     495    27     0.417    6.72856257866    14.3235106696    2.20580774355  # HT
+    1997     496    28    -0.834    5.02230774355     13.737628393    4.66901290592  # OT
+    1998     496    27     0.417    5.77925807082    14.3235106696    4.66901290592  # HT
+    1999     496    27     0.417    4.26535741629    14.3235106696    4.66901290592  # HT
+    2000     497    28    -0.834    7.48551290592     13.737628393    7.13221806829  # OT
+    2001     497    27     0.417    8.24246323319    14.3235106696    7.13221806829  # HT
+    2002     497    27     0.417    6.72856257866    14.3235106696    7.13221806829  # HT
+    2003     498    28    -0.834    7.48551290592    11.2744232307    9.59542323066  # OT
+    2004     498    27     0.417    8.24246323319    11.8603055073    9.59542323066  # HT
+    2005     498    27     0.417    6.72856257866    11.8603055073    9.59542323066  # HT
+    2006     499    28    -0.834    5.02230774355     13.737628393    9.59542323066  # OT
+    2007     499    27     0.417    5.77925807082    14.3235106696    9.59542323066  # HT
+    2008     499    27     0.417    4.26535741629    14.3235106696    9.59542323066  # HT
+    2009     500    28    -0.834    9.94871806829    -13.357628393   -12.5734232307  # OT
+    2010     500    27     0.417    10.7056683956   -12.7717461164   -12.5734232307  # HT
+    2011     500    27     0.417    9.19176774103   -12.7717461164   -12.5734232307  # HT
+    2012     501    28    -0.834    12.4119232307   -10.8944232307   -12.5734232307  # OT
+    2013     501    27     0.417    13.1688735579    -10.308540954   -12.5734232307  # HT
+    2014     501    27     0.417    11.6549729034    -10.308540954   -12.5734232307  # HT
+    2015     502    28    -0.834    12.4119232307    -13.357628393   -10.1102180683  # OT
+    2016     502    27     0.417    13.1688735579   -12.7717461164   -10.1102180683  # HT
+    2017     502    27     0.417    11.6549729034   -12.7717461164   -10.1102180683  # HT
+    2018     503    28    -0.834    9.94871806829   -10.8944232307   -10.1102180683  # OT
+    2019     503    27     0.417    10.7056683956    -10.308540954   -10.1102180683  # HT
+    2020     503    27     0.417    9.19176774103    -10.308540954   -10.1102180683  # HT
+    2021     504    28    -0.834    9.94871806829    -13.357628393   -7.64701290592  # OT
+    2022     504    27     0.417    10.7056683956   -12.7717461164   -7.64701290592  # HT
+    2023     504    27     0.417    9.19176774103   -12.7717461164   -7.64701290592  # HT
+    2024     505    28    -0.834    12.4119232307   -10.8944232307   -7.64701290592  # OT
+    2025     505    27     0.417    13.1688735579    -10.308540954   -7.64701290592  # HT
+    2026     505    27     0.417    11.6549729034    -10.308540954   -7.64701290592  # HT
+    2027     506    28    -0.834    12.4119232307    -13.357628393   -5.18380774355  # OT
+    2028     506    27     0.417    13.1688735579   -12.7717461164   -5.18380774355  # HT
+    2029     506    27     0.417    11.6549729034   -12.7717461164   -5.18380774355  # HT
+    2030     507    28    -0.834    9.94871806829   -10.8944232307   -5.18380774355  # OT
+    2031     507    27     0.417    10.7056683956    -10.308540954   -5.18380774355  # HT
+    2032     507    27     0.417    9.19176774103    -10.308540954   -5.18380774355  # HT
+    2033     508    28    -0.834    9.94871806829    -13.357628393   -2.72060258118  # OT
+    2034     508    27     0.417    10.7056683956   -12.7717461164   -2.72060258118  # HT
+    2035     508    27     0.417    9.19176774103   -12.7717461164   -2.72060258118  # HT
+    2036     509    28    -0.834    12.4119232307   -10.8944232307   -2.72060258118  # OT
+    2037     509    27     0.417    13.1688735579    -10.308540954   -2.72060258118  # HT
+    2038     509    27     0.417    11.6549729034    -10.308540954   -2.72060258118  # HT
+    2039     510    28    -0.834    12.4119232307    -13.357628393  -0.257397418816  # OT
+    2040     510    27     0.417    13.1688735579   -12.7717461164  -0.257397418816  # HT
+    2041     510    27     0.417    11.6549729034   -12.7717461164  -0.257397418816  # HT
+    2042     511    28    -0.834    9.94871806829   -10.8944232307  -0.257397418816  # OT
+    2043     511    27     0.417    10.7056683956    -10.308540954  -0.257397418816  # HT
+    2044     511    27     0.417    9.19176774103    -10.308540954  -0.257397418816  # HT
+    2045     512    28    -0.834    9.94871806829    -13.357628393    2.20580774355  # OT
+    2046     512    27     0.417    10.7056683956   -12.7717461164    2.20580774355  # HT
+    2047     512    27     0.417    9.19176774103   -12.7717461164    2.20580774355  # HT
+    2048     513    28    -0.834    12.4119232307   -10.8944232307    2.20580774355  # OT
+    2049     513    27     0.417    13.1688735579    -10.308540954    2.20580774355  # HT
+    2050     513    27     0.417    11.6549729034    -10.308540954    2.20580774355  # HT
+    2051     514    28    -0.834    12.4119232307    -13.357628393    4.66901290592  # OT
+    2052     514    27     0.417    13.1688735579   -12.7717461164    4.66901290592  # HT
+    2053     514    27     0.417    11.6549729034   -12.7717461164    4.66901290592  # HT
+    2054     515    28    -0.834    9.94871806829   -10.8944232307    4.66901290592  # OT
+    2055     515    27     0.417    10.7056683956    -10.308540954    4.66901290592  # HT
+    2056     515    27     0.417    9.19176774103    -10.308540954    4.66901290592  # HT
+    2057     516    28    -0.834    9.94871806829    -13.357628393    7.13221806829  # OT
+    2058     516    27     0.417    10.7056683956   -12.7717461164    7.13221806829  # HT
+    2059     516    27     0.417    9.19176774103   -12.7717461164    7.13221806829  # HT
+    2060     517    28    -0.834    12.4119232307   -10.8944232307    7.13221806829  # OT
+    2061     517    27     0.417    13.1688735579    -10.308540954    7.13221806829  # HT
+    2062     517    27     0.417    11.6549729034    -10.308540954    7.13221806829  # HT
+    2063     518    28    -0.834    12.4119232307    -13.357628393    9.59542323066  # OT
+    2064     518    27     0.417    13.1688735579   -12.7717461164    9.59542323066  # HT
+    2065     518    27     0.417    11.6549729034   -12.7717461164    9.59542323066  # HT
+    2066     519    28    -0.834    9.94871806829   -10.8944232307    9.59542323066  # OT
+    2067     519    27     0.417    10.7056683956    -10.308540954    9.59542323066  # HT
+    2068     519    27     0.417    9.19176774103    -10.308540954    9.59542323066  # HT
+    2069     520    28    -0.834    9.94871806829   -8.43121806829   -12.5734232307  # OT
+    2070     520    27     0.417    10.7056683956   -7.84533579167   -12.5734232307  # HT
+    2071     520    27     0.417    9.19176774103   -7.84533579167   -12.5734232307  # HT
+    2072     521    28    -0.834    12.4119232307   -5.96801290592   -12.5734232307  # OT
+    2073     521    27     0.417    13.1688735579    -5.3821306293   -12.5734232307  # HT
+    2074     521    27     0.417    11.6549729034    -5.3821306293   -12.5734232307  # HT
+    2075     522    28    -0.834    12.4119232307   -8.43121806829   -10.1102180683  # OT
+    2076     522    27     0.417    13.1688735579   -7.84533579167   -10.1102180683  # HT
+    2077     522    27     0.417    11.6549729034   -7.84533579167   -10.1102180683  # HT
+    2078     523    28    -0.834    9.94871806829   -5.96801290592   -10.1102180683  # OT
+    2079     523    27     0.417    10.7056683956    -5.3821306293   -10.1102180683  # HT
+    2080     523    27     0.417    9.19176774103    -5.3821306293   -10.1102180683  # HT
+    2081     524    28    -0.834    9.94871806829   -8.43121806829   -7.64701290592  # OT
+    2082     524    27     0.417    10.7056683956   -7.84533579167   -7.64701290592  # HT
+    2083     524    27     0.417    9.19176774103   -7.84533579167   -7.64701290592  # HT
+    2084     525    28    -0.834    12.4119232307   -5.96801290592   -7.64701290592  # OT
+    2085     525    27     0.417    13.1688735579    -5.3821306293   -7.64701290592  # HT
+    2086     525    27     0.417    11.6549729034    -5.3821306293   -7.64701290592  # HT
+    2087     526    28    -0.834    12.4119232307   -8.43121806829   -5.18380774355  # OT
+    2088     526    27     0.417    13.1688735579   -7.84533579167   -5.18380774355  # HT
+    2089     526    27     0.417    11.6549729034   -7.84533579167   -5.18380774355  # HT
+    2090     527    28    -0.834    12.4119232307   -8.43121806829    9.59542323066  # OT
+    2091     527    27     0.417    13.1688735579   -7.84533579167    9.59542323066  # HT
+    2092     527    27     0.417    11.6549729034   -7.84533579167    9.59542323066  # HT
+    2093     528    28    -0.834    9.94871806829   -5.96801290592    9.59542323066  # OT
+    2094     528    27     0.417    10.7056683956    -5.3821306293    9.59542323066  # HT
+    2095     528    27     0.417    9.19176774103    -5.3821306293    9.59542323066  # HT
+    2096     529    28    -0.834    9.94871806829   -3.50480774355   -12.5734232307  # OT
+    2097     529    27     0.417    10.7056683956   -2.91892546693   -12.5734232307  # HT
+    2098     529    27     0.417    9.19176774103   -2.91892546693   -12.5734232307  # HT
+    2099     530    28    -0.834    12.4119232307   -1.04160258118   -12.5734232307  # OT
+    2100     530    27     0.417    13.1688735579  -0.455720304566   -12.5734232307  # HT
+    2101     530    27     0.417    11.6549729034  -0.455720304566   -12.5734232307  # HT
+    2102     531    28    -0.834    12.4119232307   -3.50480774355   -10.1102180683  # OT
+    2103     531    27     0.417    13.1688735579   -2.91892546693   -10.1102180683  # HT
+    2104     531    27     0.417    11.6549729034   -2.91892546693   -10.1102180683  # HT
+    2105     532    28    -0.834    9.94871806829    1.42160258118   -12.5734232307  # OT
+    2106     532    27     0.417    10.7056683956     2.0074848578   -12.5734232307  # HT
+    2107     532    27     0.417    9.19176774103     2.0074848578   -12.5734232307  # HT
+    2108     533    28    -0.834    12.4119232307    3.88480774355   -12.5734232307  # OT
+    2109     533    27     0.417    13.1688735579    4.47069002017   -12.5734232307  # HT
+    2110     533    27     0.417    11.6549729034    4.47069002017   -12.5734232307  # HT
+    2111     534    28    -0.834    12.4119232307    1.42160258118   -10.1102180683  # OT
+    2112     534    27     0.417    13.1688735579     2.0074848578   -10.1102180683  # HT
+    2113     534    27     0.417    11.6549729034     2.0074848578   -10.1102180683  # HT
+    2114     535    28    -0.834    9.94871806829    3.88480774355   -10.1102180683  # OT
+    2115     535    27     0.417    10.7056683956    4.47069002017   -10.1102180683  # HT
+    2116     535    27     0.417    9.19176774103    4.47069002017   -10.1102180683  # HT
+    2117     536    28    -0.834    12.4119232307    1.42160258118    9.59542323066  # OT
+    2118     536    27     0.417    13.1688735579     2.0074848578    9.59542323066  # HT
+    2119     536    27     0.417    11.6549729034     2.0074848578    9.59542323066  # HT
+    2120     537    28    -0.834    9.94871806829    3.88480774355    9.59542323066  # OT
+    2121     537    27     0.417    10.7056683956    4.47069002017    9.59542323066  # HT
+    2122     537    27     0.417    9.19176774103    4.47069002017    9.59542323066  # HT
+    2123     538    28    -0.834    9.94871806829    6.34801290592   -12.5734232307  # OT
+    2124     538    27     0.417    10.7056683956    6.93389518254   -12.5734232307  # HT
+    2125     538    27     0.417    9.19176774103    6.93389518254   -12.5734232307  # HT
+    2126     539    28    -0.834    12.4119232307    8.81121806829   -12.5734232307  # OT
+    2127     539    27     0.417    13.1688735579    9.39710034491   -12.5734232307  # HT
+    2128     539    27     0.417    11.6549729034    9.39710034491   -12.5734232307  # HT
+    2129     540    28    -0.834    12.4119232307    6.34801290592   -10.1102180683  # OT
+    2130     540    27     0.417    13.1688735579    6.93389518254   -10.1102180683  # HT
+    2131     540    27     0.417    11.6549729034    6.93389518254   -10.1102180683  # HT
+    2132     541    28    -0.834    9.94871806829    8.81121806829   -10.1102180683  # OT
+    2133     541    27     0.417    10.7056683956    9.39710034491   -10.1102180683  # HT
+    2134     541    27     0.417    9.19176774103    9.39710034491   -10.1102180683  # HT
+    2135     542    28    -0.834    12.4119232307    8.81121806829   -7.64701290592  # OT
+    2136     542    27     0.417    13.1688735579    9.39710034491   -7.64701290592  # HT
+    2137     542    27     0.417    11.6549729034    9.39710034491   -7.64701290592  # HT
+    2138     543    28    -0.834    12.4119232307    8.81121806829   -2.72060258118  # OT
+    2139     543    27     0.417    13.1688735579    9.39710034491   -2.72060258118  # HT
+    2140     543    27     0.417    11.6549729034    9.39710034491   -2.72060258118  # HT
+    2141     544    28    -0.834    12.4119232307    8.81121806829    2.20580774355  # OT
+    2142     544    27     0.417    13.1688735579    9.39710034491    2.20580774355  # HT
+    2143     544    27     0.417    11.6549729034    9.39710034491    2.20580774355  # HT
+    2144     545    28    -0.834    12.4119232307    8.81121806829    7.13221806829  # OT
+    2145     545    27     0.417    13.1688735579    9.39710034491    7.13221806829  # HT
+    2146     545    27     0.417    11.6549729034    9.39710034491    7.13221806829  # HT
+    2147     546    28    -0.834    12.4119232307    6.34801290592    9.59542323066  # OT
+    2148     546    27     0.417    13.1688735579    6.93389518254    9.59542323066  # HT
+    2149     546    27     0.417    11.6549729034    6.93389518254    9.59542323066  # HT
+    2150     547    28    -0.834    9.94871806829    8.81121806829    9.59542323066  # OT
+    2151     547    27     0.417    10.7056683956    9.39710034491    9.59542323066  # HT
+    2152     547    27     0.417    9.19176774103    9.39710034491    9.59542323066  # HT
+    2153     548    28    -0.834    9.94871806829    11.2744232307   -12.5734232307  # OT
+    2154     548    27     0.417    10.7056683956    11.8603055073   -12.5734232307  # HT
+    2155     548    27     0.417    9.19176774103    11.8603055073   -12.5734232307  # HT
+    2156     549    28    -0.834    12.4119232307     13.737628393   -12.5734232307  # OT
+    2157     549    27     0.417    13.1688735579    14.3235106696   -12.5734232307  # HT
+    2158     549    27     0.417    11.6549729034    14.3235106696   -12.5734232307  # HT
+    2159     550    28    -0.834    12.4119232307    11.2744232307   -10.1102180683  # OT
+    2160     550    27     0.417    13.1688735579    11.8603055073   -10.1102180683  # HT
+    2161     550    27     0.417    11.6549729034    11.8603055073   -10.1102180683  # HT
+    2162     551    28    -0.834    9.94871806829     13.737628393   -10.1102180683  # OT
+    2163     551    27     0.417    10.7056683956    14.3235106696   -10.1102180683  # HT
+    2164     551    27     0.417    9.19176774103    14.3235106696   -10.1102180683  # HT
+    2165     552    28    -0.834    9.94871806829    11.2744232307   -7.64701290592  # OT
+    2166     552    27     0.417    10.7056683956    11.8603055073   -7.64701290592  # HT
+    2167     552    27     0.417    9.19176774103    11.8603055073   -7.64701290592  # HT
+    2168     553    28    -0.834    12.4119232307     13.737628393   -7.64701290592  # OT
+    2169     553    27     0.417    13.1688735579    14.3235106696   -7.64701290592  # HT
+    2170     553    27     0.417    11.6549729034    14.3235106696   -7.64701290592  # HT
+    2171     554    28    -0.834    12.4119232307    11.2744232307   -5.18380774355  # OT
+    2172     554    27     0.417    13.1688735579    11.8603055073   -5.18380774355  # HT
+    2173     554    27     0.417    11.6549729034    11.8603055073   -5.18380774355  # HT
+    2174     555    28    -0.834    9.94871806829     13.737628393   -5.18380774355  # OT
+    2175     555    27     0.417    10.7056683956    14.3235106696   -5.18380774355  # HT
+    2176     555    27     0.417    9.19176774103    14.3235106696   -5.18380774355  # HT
+    2177     556    28    -0.834    12.4119232307     13.737628393   -2.72060258118  # OT
+    2178     556    27     0.417    13.1688735579    14.3235106696   -2.72060258118  # HT
+    2179     556    27     0.417    11.6549729034    14.3235106696   -2.72060258118  # HT
+    2180     557    28    -0.834    12.4119232307    11.2744232307  -0.257397418816  # OT
+    2181     557    27     0.417    13.1688735579    11.8603055073  -0.257397418816  # HT
+    2182     557    27     0.417    11.6549729034    11.8603055073  -0.257397418816  # HT
+    2183     558    28    -0.834    9.94871806829     13.737628393  -0.257397418816  # OT
+    2184     558    27     0.417    10.7056683956    14.3235106696  -0.257397418816  # HT
+    2185     558    27     0.417    9.19176774103    14.3235106696  -0.257397418816  # HT
+    2186     559    28    -0.834    12.4119232307     13.737628393    2.20580774355  # OT
+    2187     559    27     0.417    13.1688735579    14.3235106696    2.20580774355  # HT
+    2188     559    27     0.417    11.6549729034    14.3235106696    2.20580774355  # HT
+    2189     560    28    -0.834    12.4119232307    11.2744232307    4.66901290592  # OT
+    2190     560    27     0.417    13.1688735579    11.8603055073    4.66901290592  # HT
+    2191     560    27     0.417    11.6549729034    11.8603055073    4.66901290592  # HT
+    2192     561    28    -0.834    9.94871806829     13.737628393    4.66901290592  # OT
+    2193     561    27     0.417    10.7056683956    14.3235106696    4.66901290592  # HT
+    2194     561    27     0.417    9.19176774103    14.3235106696    4.66901290592  # HT
+    2195     562    28    -0.834    9.94871806829    11.2744232307    7.13221806829  # OT
+    2196     562    27     0.417    10.7056683956    11.8603055073    7.13221806829  # HT
+    2197     562    27     0.417    9.19176774103    11.8603055073    7.13221806829  # HT
+    2198     563    28    -0.834    12.4119232307     13.737628393    7.13221806829  # OT
+    2199     563    27     0.417    13.1688735579    14.3235106696    7.13221806829  # HT
+    2200     563    27     0.417    11.6549729034    14.3235106696    7.13221806829  # HT
+    2201     564    28    -0.834    12.4119232307    11.2744232307    9.59542323066  # OT
+    2202     564    27     0.417    13.1688735579    11.8603055073    9.59542323066  # HT
+    2203     564    27     0.417    11.6549729034    11.8603055073    9.59542323066  # HT
+    2204     565    28    -0.834    9.94871806829     13.737628393    9.59542323066  # OT
+    2205     565    27     0.417    10.7056683956    14.3235106696    9.59542323066  # HT
+    2206     565    27     0.417    9.19176774103    14.3235106696    9.59542323066  # HT
+    2207     566    28    -0.834     14.875128393    -13.357628393   -12.5734232307  # OT
+    2208     566    27     0.417    15.6320787203   -12.7717461164   -12.5734232307  # HT
+    2209     566    27     0.417    14.1181780658   -12.7717461164   -12.5734232307  # HT
+    2210     567    28    -0.834    17.3383335554   -10.8944232307   -12.5734232307  # OT
+    2211     567    27     0.417    18.0952838827    -10.308540954   -12.5734232307  # HT
+    2212     567    27     0.417    16.5813832281    -10.308540954   -12.5734232307  # HT
+    2213     568    28    -0.834    17.3383335554    -13.357628393   -10.1102180683  # OT
+    2214     568    27     0.417    18.0952838827   -12.7717461164   -10.1102180683  # HT
+    2215     568    27     0.417    16.5813832281   -12.7717461164   -10.1102180683  # HT
+    2216     569    28    -0.834     14.875128393   -10.8944232307   -10.1102180683  # OT
+    2217     569    27     0.417    15.6320787203    -10.308540954   -10.1102180683  # HT
+    2218     569    27     0.417    14.1181780658    -10.308540954   -10.1102180683  # HT
+    2219     570    28    -0.834     14.875128393    -13.357628393   -7.64701290592  # OT
+    2220     570    27     0.417    15.6320787203   -12.7717461164   -7.64701290592  # HT
+    2221     570    27     0.417    14.1181780658   -12.7717461164   -7.64701290592  # HT
+    2222     571    28    -0.834    17.3383335554   -10.8944232307   -7.64701290592  # OT
+    2223     571    27     0.417    18.0952838827    -10.308540954   -7.64701290592  # HT
+    2224     571    27     0.417    16.5813832281    -10.308540954   -7.64701290592  # HT
+    2225     572    28    -0.834    17.3383335554    -13.357628393   -5.18380774355  # OT
+    2226     572    27     0.417    18.0952838827   -12.7717461164   -5.18380774355  # HT
+    2227     572    27     0.417    16.5813832281   -12.7717461164   -5.18380774355  # HT
+    2228     573    28    -0.834     14.875128393   -10.8944232307   -5.18380774355  # OT
+    2229     573    27     0.417    15.6320787203    -10.308540954   -5.18380774355  # HT
+    2230     573    27     0.417    14.1181780658    -10.308540954   -5.18380774355  # HT
+    2231     574    28    -0.834     14.875128393    -13.357628393   -2.72060258118  # OT
+    2232     574    27     0.417    15.6320787203   -12.7717461164   -2.72060258118  # HT
+    2233     574    27     0.417    14.1181780658   -12.7717461164   -2.72060258118  # HT
+    2234     575    28    -0.834    17.3383335554   -10.8944232307   -2.72060258118  # OT
+    2235     575    27     0.417    18.0952838827    -10.308540954   -2.72060258118  # HT
+    2236     575    27     0.417    16.5813832281    -10.308540954   -2.72060258118  # HT
+    2237     576    28    -0.834    17.3383335554    -13.357628393  -0.257397418816  # OT
+    2238     576    27     0.417    18.0952838827   -12.7717461164  -0.257397418816  # HT
+    2239     576    27     0.417    16.5813832281   -12.7717461164  -0.257397418816  # HT
+    2240     577    28    -0.834     14.875128393   -10.8944232307  -0.257397418816  # OT
+    2241     577    27     0.417    15.6320787203    -10.308540954  -0.257397418816  # HT
+    2242     577    27     0.417    14.1181780658    -10.308540954  -0.257397418816  # HT
+    2243     578    28    -0.834     14.875128393    -13.357628393    2.20580774355  # OT
+    2244     578    27     0.417    15.6320787203   -12.7717461164    2.20580774355  # HT
+    2245     578    27     0.417    14.1181780658   -12.7717461164    2.20580774355  # HT
+    2246     579    28    -0.834    17.3383335554   -10.8944232307    2.20580774355  # OT
+    2247     579    27     0.417    18.0952838827    -10.308540954    2.20580774355  # HT
+    2248     579    27     0.417    16.5813832281    -10.308540954    2.20580774355  # HT
+    2249     580    28    -0.834    17.3383335554    -13.357628393    4.66901290592  # OT
+    2250     580    27     0.417    18.0952838827   -12.7717461164    4.66901290592  # HT
+    2251     580    27     0.417    16.5813832281   -12.7717461164    4.66901290592  # HT
+    2252     581    28    -0.834     14.875128393   -10.8944232307    4.66901290592  # OT
+    2253     581    27     0.417    15.6320787203    -10.308540954    4.66901290592  # HT
+    2254     581    27     0.417    14.1181780658    -10.308540954    4.66901290592  # HT
+    2255     582    28    -0.834     14.875128393    -13.357628393    7.13221806829  # OT
+    2256     582    27     0.417    15.6320787203   -12.7717461164    7.13221806829  # HT
+    2257     582    27     0.417    14.1181780658   -12.7717461164    7.13221806829  # HT
+    2258     583    28    -0.834    17.3383335554   -10.8944232307    7.13221806829  # OT
+    2259     583    27     0.417    18.0952838827    -10.308540954    7.13221806829  # HT
+    2260     583    27     0.417    16.5813832281    -10.308540954    7.13221806829  # HT
+    2261     584    28    -0.834    17.3383335554    -13.357628393    9.59542323066  # OT
+    2262     584    27     0.417    18.0952838827   -12.7717461164    9.59542323066  # HT
+    2263     584    27     0.417    16.5813832281   -12.7717461164    9.59542323066  # HT
+    2264     585    28    -0.834     14.875128393   -10.8944232307    9.59542323066  # OT
+    2265     585    27     0.417    15.6320787203    -10.308540954    9.59542323066  # HT
+    2266     585    27     0.417    14.1181780658    -10.308540954    9.59542323066  # HT
+    2267     586    28    -0.834     14.875128393   -8.43121806829   -12.5734232307  # OT
+    2268     586    27     0.417    15.6320787203   -7.84533579167   -12.5734232307  # HT
+    2269     586    27     0.417    14.1181780658   -7.84533579167   -12.5734232307  # HT
+    2270     587    28    -0.834    17.3383335554   -5.96801290592   -12.5734232307  # OT
+    2271     587    27     0.417    18.0952838827    -5.3821306293   -12.5734232307  # HT
+    2272     587    27     0.417    16.5813832281    -5.3821306293   -12.5734232307  # HT
+    2273     588    28    -0.834    17.3383335554   -8.43121806829   -10.1102180683  # OT
+    2274     588    27     0.417    18.0952838827   -7.84533579167   -10.1102180683  # HT
+    2275     588    27     0.417    16.5813832281   -7.84533579167   -10.1102180683  # HT
+    2276     589    28    -0.834     14.875128393   -5.96801290592   -10.1102180683  # OT
+    2277     589    27     0.417    15.6320787203    -5.3821306293   -10.1102180683  # HT
+    2278     589    27     0.417    14.1181780658    -5.3821306293   -10.1102180683  # HT
+    2279     590    28    -0.834     14.875128393   -8.43121806829   -7.64701290592  # OT
+    2280     590    27     0.417    15.6320787203   -7.84533579167   -7.64701290592  # HT
+    2281     590    27     0.417    14.1181780658   -7.84533579167   -7.64701290592  # HT
+    2282     591    28    -0.834    17.3383335554   -5.96801290592   -7.64701290592  # OT
+    2283     591    27     0.417    18.0952838827    -5.3821306293   -7.64701290592  # HT
+    2284     591    27     0.417    16.5813832281    -5.3821306293   -7.64701290592  # HT
+    2285     592    28    -0.834    17.3383335554   -8.43121806829   -5.18380774355  # OT
+    2286     592    27     0.417    18.0952838827   -7.84533579167   -5.18380774355  # HT
+    2287     592    27     0.417    16.5813832281   -7.84533579167   -5.18380774355  # HT
+    2288     593    28    -0.834     14.875128393   -8.43121806829   -2.72060258118  # OT
+    2289     593    27     0.417    15.6320787203   -7.84533579167   -2.72060258118  # HT
+    2290     593    27     0.417    14.1181780658   -7.84533579167   -2.72060258118  # HT
+    2291     594    28    -0.834    17.3383335554   -8.43121806829  -0.257397418816  # OT
+    2292     594    27     0.417    18.0952838827   -7.84533579167  -0.257397418816  # HT
+    2293     594    27     0.417    16.5813832281   -7.84533579167  -0.257397418816  # HT
+    2294     595    28    -0.834    17.3383335554   -8.43121806829    4.66901290592  # OT
+    2295     595    27     0.417    18.0952838827   -7.84533579167    4.66901290592  # HT
+    2296     595    27     0.417    16.5813832281   -7.84533579167    4.66901290592  # HT
+    2297     596    28    -0.834     14.875128393   -8.43121806829    7.13221806829  # OT
+    2298     596    27     0.417    15.6320787203   -7.84533579167    7.13221806829  # HT
+    2299     596    27     0.417    14.1181780658   -7.84533579167    7.13221806829  # HT
+    2300     597    28    -0.834    17.3383335554   -5.96801290592    7.13221806829  # OT
+    2301     597    27     0.417    18.0952838827    -5.3821306293    7.13221806829  # HT
+    2302     597    27     0.417    16.5813832281    -5.3821306293    7.13221806829  # HT
+    2303     598    28    -0.834    17.3383335554   -8.43121806829    9.59542323066  # OT
+    2304     598    27     0.417    18.0952838827   -7.84533579167    9.59542323066  # HT
+    2305     598    27     0.417    16.5813832281   -7.84533579167    9.59542323066  # HT
+    2306     599    28    -0.834     14.875128393   -5.96801290592    9.59542323066  # OT
+    2307     599    27     0.417    15.6320787203    -5.3821306293    9.59542323066  # HT
+    2308     599    27     0.417    14.1181780658    -5.3821306293    9.59542323066  # HT
+    2309     600    28    -0.834     14.875128393   -3.50480774355   -12.5734232307  # OT
+    2310     600    27     0.417    15.6320787203   -2.91892546693   -12.5734232307  # HT
+    2311     600    27     0.417    14.1181780658   -2.91892546693   -12.5734232307  # HT
+    2312     601    28    -0.834    17.3383335554   -1.04160258118   -12.5734232307  # OT
+    2313     601    27     0.417    18.0952838827  -0.455720304566   -12.5734232307  # HT
+    2314     601    27     0.417    16.5813832281  -0.455720304566   -12.5734232307  # HT
+    2315     602    28    -0.834    17.3383335554   -3.50480774355   -10.1102180683  # OT
+    2316     602    27     0.417    18.0952838827   -2.91892546693   -10.1102180683  # HT
+    2317     602    27     0.417    16.5813832281   -2.91892546693   -10.1102180683  # HT
+    2318     603    28    -0.834     14.875128393   -1.04160258118   -10.1102180683  # OT
+    2319     603    27     0.417    15.6320787203  -0.455720304566   -10.1102180683  # HT
+    2320     603    27     0.417    14.1181780658  -0.455720304566   -10.1102180683  # HT
+    2321     604    28    -0.834     14.875128393   -3.50480774355   -7.64701290592  # OT
+    2322     604    27     0.417    15.6320787203   -2.91892546693   -7.64701290592  # HT
+    2323     604    27     0.417    14.1181780658   -2.91892546693   -7.64701290592  # HT
+    2324     605    28    -0.834    17.3383335554   -1.04160258118   -7.64701290592  # OT
+    2325     605    27     0.417    18.0952838827  -0.455720304566   -7.64701290592  # HT
+    2326     605    27     0.417    16.5813832281  -0.455720304566   -7.64701290592  # HT
+    2327     606    28    -0.834     14.875128393   -1.04160258118   -5.18380774355  # OT
+    2328     606    27     0.417    15.6320787203  -0.455720304566   -5.18380774355  # HT
+    2329     606    27     0.417    14.1181780658  -0.455720304566   -5.18380774355  # HT
+    2330     607    28    -0.834    17.3383335554   -1.04160258118   -2.72060258118  # OT
+    2331     607    27     0.417    18.0952838827  -0.455720304566   -2.72060258118  # HT
+    2332     607    27     0.417    16.5813832281  -0.455720304566   -2.72060258118  # HT
+    2333     608    28    -0.834    17.3383335554   -1.04160258118    7.13221806829  # OT
+    2334     608    27     0.417    18.0952838827  -0.455720304566    7.13221806829  # HT
+    2335     608    27     0.417    16.5813832281  -0.455720304566    7.13221806829  # HT
+    2336     609    28    -0.834    17.3383335554   -3.50480774355    9.59542323066  # OT
+    2337     609    27     0.417    18.0952838827   -2.91892546693    9.59542323066  # HT
+    2338     609    27     0.417    16.5813832281   -2.91892546693    9.59542323066  # HT
+    2339     610    28    -0.834     14.875128393    1.42160258118   -12.5734232307  # OT
+    2340     610    27     0.417    15.6320787203     2.0074848578   -12.5734232307  # HT
+    2341     610    27     0.417    14.1181780658     2.0074848578   -12.5734232307  # HT
+    2342     611    28    -0.834    17.3383335554    3.88480774355   -12.5734232307  # OT
+    2343     611    27     0.417    18.0952838827    4.47069002017   -12.5734232307  # HT
+    2344     611    27     0.417    16.5813832281    4.47069002017   -12.5734232307  # HT
+    2345     612    28    -0.834    17.3383335554    1.42160258118   -10.1102180683  # OT
+    2346     612    27     0.417    18.0952838827     2.0074848578   -10.1102180683  # HT
+    2347     612    27     0.417    16.5813832281     2.0074848578   -10.1102180683  # HT
+    2348     613    28    -0.834     14.875128393    3.88480774355   -10.1102180683  # OT
+    2349     613    27     0.417    15.6320787203    4.47069002017   -10.1102180683  # HT
+    2350     613    27     0.417    14.1181780658    4.47069002017   -10.1102180683  # HT
+    2351     614    28    -0.834     14.875128393    1.42160258118   -7.64701290592  # OT
+    2352     614    27     0.417    15.6320787203     2.0074848578   -7.64701290592  # HT
+    2353     614    27     0.417    14.1181780658     2.0074848578   -7.64701290592  # HT
+    2354     615    28    -0.834    17.3383335554    3.88480774355   -7.64701290592  # OT
+    2355     615    27     0.417    18.0952838827    4.47069002017   -7.64701290592  # HT
+    2356     615    27     0.417    16.5813832281    4.47069002017   -7.64701290592  # HT
+    2357     616    28    -0.834    17.3383335554    1.42160258118   -5.18380774355  # OT
+    2358     616    27     0.417    18.0952838827     2.0074848578   -5.18380774355  # HT
+    2359     616    27     0.417    16.5813832281     2.0074848578   -5.18380774355  # HT
+    2360     617    28    -0.834    17.3383335554    3.88480774355   -2.72060258118  # OT
+    2361     617    27     0.417    18.0952838827    4.47069002017   -2.72060258118  # HT
+    2362     617    27     0.417    16.5813832281    4.47069002017   -2.72060258118  # HT
+    2363     618    28    -0.834    17.3383335554    3.88480774355    2.20580774355  # OT
+    2364     618    27     0.417    18.0952838827    4.47069002017    2.20580774355  # HT
+    2365     618    27     0.417    16.5813832281    4.47069002017    2.20580774355  # HT
+    2366     619    28    -0.834    17.3383335554    3.88480774355    7.13221806829  # OT
+    2367     619    27     0.417    18.0952838827    4.47069002017    7.13221806829  # HT
+    2368     619    27     0.417    16.5813832281    4.47069002017    7.13221806829  # HT
+    2369     620    28    -0.834    17.3383335554    1.42160258118    9.59542323066  # OT
+    2370     620    27     0.417    18.0952838827     2.0074848578    9.59542323066  # HT
+    2371     620    27     0.417    16.5813832281     2.0074848578    9.59542323066  # HT
+    2372     621    28    -0.834     14.875128393    3.88480774355    9.59542323066  # OT
+    2373     621    27     0.417    15.6320787203    4.47069002017    9.59542323066  # HT
+    2374     621    27     0.417    14.1181780658    4.47069002017    9.59542323066  # HT
+    2375     622    28    -0.834     14.875128393    6.34801290592   -12.5734232307  # OT
+    2376     622    27     0.417    15.6320787203    6.93389518254   -12.5734232307  # HT
+    2377     622    27     0.417    14.1181780658    6.93389518254   -12.5734232307  # HT
+    2378     623    28    -0.834    17.3383335554    8.81121806829   -12.5734232307  # OT
+    2379     623    27     0.417    18.0952838827    9.39710034491   -12.5734232307  # HT
+    2380     623    27     0.417    16.5813832281    9.39710034491   -12.5734232307  # HT
+    2381     624    28    -0.834    17.3383335554    6.34801290592   -10.1102180683  # OT
+    2382     624    27     0.417    18.0952838827    6.93389518254   -10.1102180683  # HT
+    2383     624    27     0.417    16.5813832281    6.93389518254   -10.1102180683  # HT
+    2384     625    28    -0.834     14.875128393    8.81121806829   -10.1102180683  # OT
+    2385     625    27     0.417    15.6320787203    9.39710034491   -10.1102180683  # HT
+    2386     625    27     0.417    14.1181780658    9.39710034491   -10.1102180683  # HT
+    2387     626    28    -0.834     14.875128393    6.34801290592   -7.64701290592  # OT
+    2388     626    27     0.417    15.6320787203    6.93389518254   -7.64701290592  # HT
+    2389     626    27     0.417    14.1181780658    6.93389518254   -7.64701290592  # HT
+    2390     627    28    -0.834    17.3383335554    8.81121806829   -7.64701290592  # OT
+    2391     627    27     0.417    18.0952838827    9.39710034491   -7.64701290592  # HT
+    2392     627    27     0.417    16.5813832281    9.39710034491   -7.64701290592  # HT
+    2393     628    28    -0.834    17.3383335554    6.34801290592   -5.18380774355  # OT
+    2394     628    27     0.417    18.0952838827    6.93389518254   -5.18380774355  # HT
+    2395     628    27     0.417    16.5813832281    6.93389518254   -5.18380774355  # HT
+    2396     629    28    -0.834     14.875128393    8.81121806829   -5.18380774355  # OT
+    2397     629    27     0.417    15.6320787203    9.39710034491   -5.18380774355  # HT
+    2398     629    27     0.417    14.1181780658    9.39710034491   -5.18380774355  # HT
+    2399     630    28    -0.834     14.875128393    6.34801290592   -2.72060258118  # OT
+    2400     630    27     0.417    15.6320787203    6.93389518254   -2.72060258118  # HT
+    2401     630    27     0.417    14.1181780658    6.93389518254   -2.72060258118  # HT
+    2402     631    28    -0.834    17.3383335554    8.81121806829   -2.72060258118  # OT
+    2403     631    27     0.417    18.0952838827    9.39710034491   -2.72060258118  # HT
+    2404     631    27     0.417    16.5813832281    9.39710034491   -2.72060258118  # HT
+    2405     632    28    -0.834    17.3383335554    6.34801290592  -0.257397418816  # OT
+    2406     632    27     0.417    18.0952838827    6.93389518254  -0.257397418816  # HT
+    2407     632    27     0.417    16.5813832281    6.93389518254  -0.257397418816  # HT
+    2408     633    28    -0.834     14.875128393    8.81121806829  -0.257397418816  # OT
+    2409     633    27     0.417    15.6320787203    9.39710034491  -0.257397418816  # HT
+    2410     633    27     0.417    14.1181780658    9.39710034491  -0.257397418816  # HT
+    2411     634    28    -0.834    17.3383335554    8.81121806829    2.20580774355  # OT
+    2412     634    27     0.417    18.0952838827    9.39710034491    2.20580774355  # HT
+    2413     634    27     0.417    16.5813832281    9.39710034491    2.20580774355  # HT
+    2414     635    28    -0.834    17.3383335554    6.34801290592    4.66901290592  # OT
+    2415     635    27     0.417    18.0952838827    6.93389518254    4.66901290592  # HT
+    2416     635    27     0.417    16.5813832281    6.93389518254    4.66901290592  # HT
+    2417     636    28    -0.834     14.875128393    8.81121806829    4.66901290592  # OT
+    2418     636    27     0.417    15.6320787203    9.39710034491    4.66901290592  # HT
+    2419     636    27     0.417    14.1181780658    9.39710034491    4.66901290592  # HT
+    2420     637    28    -0.834     14.875128393    6.34801290592    7.13221806829  # OT
+    2421     637    27     0.417    15.6320787203    6.93389518254    7.13221806829  # HT
+    2422     637    27     0.417    14.1181780658    6.93389518254    7.13221806829  # HT
+    2423     638    28    -0.834    17.3383335554    8.81121806829    7.13221806829  # OT
+    2424     638    27     0.417    18.0952838827    9.39710034491    7.13221806829  # HT
+    2425     638    27     0.417    16.5813832281    9.39710034491    7.13221806829  # HT
+    2426     639    28    -0.834    17.3383335554    6.34801290592    9.59542323066  # OT
+    2427     639    27     0.417    18.0952838827    6.93389518254    9.59542323066  # HT
+    2428     639    27     0.417    16.5813832281    6.93389518254    9.59542323066  # HT
+    2429     640    28    -0.834     14.875128393    8.81121806829    9.59542323066  # OT
+    2430     640    27     0.417    15.6320787203    9.39710034491    9.59542323066  # HT
+    2431     640    27     0.417    14.1181780658    9.39710034491    9.59542323066  # HT
+    2432     641    28    -0.834     14.875128393    11.2744232307   -12.5734232307  # OT
+    2433     641    27     0.417    15.6320787203    11.8603055073   -12.5734232307  # HT
+    2434     641    27     0.417    14.1181780658    11.8603055073   -12.5734232307  # HT
+    2435     642    28    -0.834    17.3383335554     13.737628393   -12.5734232307  # OT
+    2436     642    27     0.417    18.0952838827    14.3235106696   -12.5734232307  # HT
+    2437     642    27     0.417    16.5813832281    14.3235106696   -12.5734232307  # HT
+    2438     643    28    -0.834    17.3383335554    11.2744232307   -10.1102180683  # OT
+    2439     643    27     0.417    18.0952838827    11.8603055073   -10.1102180683  # HT
+    2440     643    27     0.417    16.5813832281    11.8603055073   -10.1102180683  # HT
+    2441     644    28    -0.834     14.875128393     13.737628393   -10.1102180683  # OT
+    2442     644    27     0.417    15.6320787203    14.3235106696   -10.1102180683  # HT
+    2443     644    27     0.417    14.1181780658    14.3235106696   -10.1102180683  # HT
+    2444     645    28    -0.834     14.875128393    11.2744232307   -7.64701290592  # OT
+    2445     645    27     0.417    15.6320787203    11.8603055073   -7.64701290592  # HT
+    2446     645    27     0.417    14.1181780658    11.8603055073   -7.64701290592  # HT
+    2447     646    28    -0.834    17.3383335554     13.737628393   -7.64701290592  # OT
+    2448     646    27     0.417    18.0952838827    14.3235106696   -7.64701290592  # HT
+    2449     646    27     0.417    16.5813832281    14.3235106696   -7.64701290592  # HT
+    2450     647    28    -0.834    17.3383335554    11.2744232307   -5.18380774355  # OT
+    2451     647    27     0.417    18.0952838827    11.8603055073   -5.18380774355  # HT
+    2452     647    27     0.417    16.5813832281    11.8603055073   -5.18380774355  # HT
+    2453     648    28    -0.834     14.875128393     13.737628393   -5.18380774355  # OT
+    2454     648    27     0.417    15.6320787203    14.3235106696   -5.18380774355  # HT
+    2455     648    27     0.417    14.1181780658    14.3235106696   -5.18380774355  # HT
+    2456     649    28    -0.834     14.875128393    11.2744232307   -2.72060258118  # OT
+    2457     649    27     0.417    15.6320787203    11.8603055073   -2.72060258118  # HT
+    2458     649    27     0.417    14.1181780658    11.8603055073   -2.72060258118  # HT
+    2459     650    28    -0.834    17.3383335554     13.737628393   -2.72060258118  # OT
+    2460     650    27     0.417    18.0952838827    14.3235106696   -2.72060258118  # HT
+    2461     650    27     0.417    16.5813832281    14.3235106696   -2.72060258118  # HT
+    2462     651    28    -0.834    17.3383335554    11.2744232307  -0.257397418816  # OT
+    2463     651    27     0.417    18.0952838827    11.8603055073  -0.257397418816  # HT
+    2464     651    27     0.417    16.5813832281    11.8603055073  -0.257397418816  # HT
+    2465     652    28    -0.834     14.875128393     13.737628393  -0.257397418816  # OT
+    2466     652    27     0.417    15.6320787203    14.3235106696  -0.257397418816  # HT
+    2467     652    27     0.417    14.1181780658    14.3235106696  -0.257397418816  # HT
+    2468     653    28    -0.834     14.875128393    11.2744232307    2.20580774355  # OT
+    2469     653    27     0.417    15.6320787203    11.8603055073    2.20580774355  # HT
+    2470     653    27     0.417    14.1181780658    11.8603055073    2.20580774355  # HT
+    2471     654    28    -0.834    17.3383335554     13.737628393    2.20580774355  # OT
+    2472     654    27     0.417    18.0952838827    14.3235106696    2.20580774355  # HT
+    2473     654    27     0.417    16.5813832281    14.3235106696    2.20580774355  # HT
+    2474     655    28    -0.834    17.3383335554    11.2744232307    4.66901290592  # OT
+    2475     655    27     0.417    18.0952838827    11.8603055073    4.66901290592  # HT
+    2476     655    27     0.417    16.5813832281    11.8603055073    4.66901290592  # HT
+    2477     656    28    -0.834     14.875128393     13.737628393    4.66901290592  # OT
+    2478     656    27     0.417    15.6320787203    14.3235106696    4.66901290592  # HT
+    2479     656    27     0.417    14.1181780658    14.3235106696    4.66901290592  # HT
+    2480     657    28    -0.834     14.875128393    11.2744232307    7.13221806829  # OT
+    2481     657    27     0.417    15.6320787203    11.8603055073    7.13221806829  # HT
+    2482     657    27     0.417    14.1181780658    11.8603055073    7.13221806829  # HT
+    2483     658    28    -0.834    17.3383335554     13.737628393    7.13221806829  # OT
+    2484     658    27     0.417    18.0952838827    14.3235106696    7.13221806829  # HT
+    2485     658    27     0.417    16.5813832281    14.3235106696    7.13221806829  # HT
+    2486     659    28    -0.834    17.3383335554    11.2744232307    9.59542323066  # OT
+    2487     659    27     0.417    18.0952838827    11.8603055073    9.59542323066  # HT
+    2488     659    27     0.417    16.5813832281    11.8603055073    9.59542323066  # HT
+    2489     660    28    -0.834     14.875128393     13.737628393    9.59542323066  # OT
+    2490     660    27     0.417    15.6320787203    14.3235106696    9.59542323066  # HT
+    2491     660    27     0.417    14.1181780658    14.3235106696    9.59542323066  # HT
+    2492     661    28    -0.834    19.8015387178    -13.357628393   -12.5734232307  # OT
+    2493     661    27     0.417     20.558489045   -12.7717461164   -12.5734232307  # HT
+    2494     661    27     0.417    19.0445883905   -12.7717461164   -12.5734232307  # HT
+    2495     662    28    -0.834    22.2647438801   -10.8944232307   -12.5734232307  # OT
+    2496     662    27     0.417    23.0216942074    -10.308540954   -12.5734232307  # HT
+    2497     662    27     0.417    21.5077935529    -10.308540954   -12.5734232307  # HT
     2498     663    28    -0.834    22.2647438801    -13.357628393   -10.1102180683  # OT
     2499     663    27     0.417    23.0216942074   -12.7717461164   -10.1102180683  # HT
     2500     663    27     0.417    21.5077935529   -12.7717461164   -10.1102180683  # HT
@@ -3853,1078 +3854,1078 @@ Bonds
      879      49     880     882  # HT   OT  
      880      49     883     884  # HT   OT  
      881      49     883     885  # HT   OT  
-     882      49     886     887  # HT   OT  
-     883      49     886     888  # HT   OT  
-     884      49     889     890  # HT   OT  
-     885      49     889     891  # HT   OT  
-     886      49     892     893  # HT   OT  
-     887      49     892     894  # HT   OT  
-     888      49     895     896  # HT   OT  
-     889      49     895     897  # HT   OT  
-     890      49     898     899  # HT   OT  
-     891      49     898     900  # HT   OT  
-     892      49     901     902  # HT   OT  
-     893      49     901     903  # HT   OT  
-     894      49     904     905  # HT   OT  
-     895      49     904     906  # HT   OT  
-     896      49     907     908  # HT   OT  
-     897      49     907     909  # HT   OT  
-     898      49     910     911  # HT   OT  
-     899      49     910     912  # HT   OT  
-     900      49     913     914  # HT   OT  
-     901      49     913     915  # HT   OT  
-     902      49     916     917  # HT   OT  
-     903      49     916     918  # HT   OT  
-     904      49     919     920  # HT   OT  
-     905      49     919     921  # HT   OT  
-     906      49     922     923  # HT   OT  
-     907      49     922     924  # HT   OT  
-     908      49     925     926  # HT   OT  
-     909      49     925     927  # HT   OT  
-     910      49     928     929  # HT   OT  
-     911      49     928     930  # HT   OT  
-     912      49     931     932  # HT   OT  
-     913      49     931     933  # HT   OT  
-     914      49     934     935  # HT   OT  
-     915      49     934     936  # HT   OT  
-     916      49     937     938  # HT   OT  
-     917      49     937     939  # HT   OT  
-     918      49     940     941  # HT   OT  
-     919      49     940     942  # HT   OT  
-     920      49     943     944  # HT   OT  
-     921      49     943     945  # HT   OT  
-     922      49     946     947  # HT   OT  
-     923      49     946     948  # HT   OT  
-     924      49     949     950  # HT   OT  
-     925      49     949     951  # HT   OT  
-     926      49     952     953  # HT   OT  
-     927      49     952     954  # HT   OT  
-     928      49     955     956  # HT   OT  
-     929      49     955     957  # HT   OT  
-     930      49     958     959  # HT   OT  
-     931      49     958     960  # HT   OT  
-     932      49     961     962  # HT   OT  
-     933      49     961     963  # HT   OT  
-     934      49     964     965  # HT   OT  
-     935      49     964     966  # HT   OT  
-     936      49     967     968  # HT   OT  
-     937      49     967     969  # HT   OT  
-     938      49     970     971  # HT   OT  
-     939      49     970     972  # HT   OT  
-     940      49     973     974  # HT   OT  
-     941      49     973     975  # HT   OT  
-     942      49     976     977  # HT   OT  
-     943      49     976     978  # HT   OT  
-     944      49     979     980  # HT   OT  
-     945      49     979     981  # HT   OT  
-     946      49     982     983  # HT   OT  
-     947      49     982     984  # HT   OT  
-     948      49     985     986  # HT   OT  
-     949      49     985     987  # HT   OT  
-     950      49     988     989  # HT   OT  
-     951      49     988     990  # HT   OT  
-     952      49     991     992  # HT   OT  
-     953      49     991     993  # HT   OT  
-     954      49     994     995  # HT   OT  
-     955      49     994     996  # HT   OT  
-     956      49     997     998  # HT   OT  
-     957      49     997     999  # HT   OT  
-     958      49    1000    1001  # HT   OT  
-     959      49    1000    1002  # HT   OT  
-     960      49    1003    1004  # HT   OT  
-     961      49    1003    1005  # HT   OT  
-     962      49    1006    1007  # HT   OT  
-     963      49    1006    1008  # HT   OT  
-     964      49    1009    1010  # HT   OT  
-     965      49    1009    1011  # HT   OT  
-     966      49    1012    1013  # HT   OT  
-     967      49    1012    1014  # HT   OT  
-     968      49    1015    1016  # HT   OT  
-     969      49    1015    1017  # HT   OT  
-     970      49    1018    1019  # HT   OT  
-     971      49    1018    1020  # HT   OT  
-     972      49    1021    1022  # HT   OT  
-     973      49    1021    1023  # HT   OT  
-     974      49    1024    1025  # HT   OT  
-     975      49    1024    1026  # HT   OT  
-     976      49    1027    1028  # HT   OT  
-     977      49    1027    1029  # HT   OT  
-     978      49    1030    1031  # HT   OT  
-     979      49    1030    1032  # HT   OT  
-     980      49    1033    1034  # HT   OT  
-     981      49    1033    1035  # HT   OT  
-     982      49    1036    1037  # HT   OT  
-     983      49    1036    1038  # HT   OT  
-     984      49    1039    1040  # HT   OT  
-     985      49    1039    1041  # HT   OT  
-     986      49    1042    1043  # HT   OT  
-     987      49    1042    1044  # HT   OT  
-     988      49    1045    1046  # HT   OT  
-     989      49    1045    1047  # HT   OT  
-     990      49    1048    1049  # HT   OT  
-     991      49    1048    1050  # HT   OT  
-     992      49    1051    1052  # HT   OT  
-     993      49    1051    1053  # HT   OT  
-     994      49    1054    1055  # HT   OT  
-     995      49    1054    1056  # HT   OT  
-     996      49    1057    1058  # HT   OT  
-     997      49    1057    1059  # HT   OT  
-     998      49    1060    1061  # HT   OT  
-     999      49    1060    1062  # HT   OT  
-    1000      49    1063    1064  # HT   OT  
-    1001      49    1063    1065  # HT   OT  
-    1002      49    1066    1067  # HT   OT  
-    1003      49    1066    1068  # HT   OT  
-    1004      49    1069    1070  # HT   OT  
-    1005      49    1069    1071  # HT   OT  
-    1006      49    1072    1073  # HT   OT  
-    1007      49    1072    1074  # HT   OT  
-    1008      49    1075    1076  # HT   OT  
-    1009      49    1075    1077  # HT   OT  
-    1010      49    1078    1079  # HT   OT  
-    1011      49    1078    1080  # HT   OT  
-    1012      49    1081    1082  # HT   OT  
-    1013      49    1081    1083  # HT   OT  
-    1014      49    1084    1085  # HT   OT  
-    1015      49    1084    1086  # HT   OT  
-    1016      49    1087    1088  # HT   OT  
-    1017      49    1087    1089  # HT   OT  
-    1018      49    1090    1091  # HT   OT  
-    1019      49    1090    1092  # HT   OT  
-    1020      49    1093    1094  # HT   OT  
-    1021      49    1093    1095  # HT   OT  
-    1022      49    1096    1097  # HT   OT  
-    1023      49    1096    1098  # HT   OT  
-    1024      49    1099    1100  # HT   OT  
-    1025      49    1099    1101  # HT   OT  
-    1026      49    1102    1103  # HT   OT  
-    1027      49    1102    1104  # HT   OT  
-    1028      49    1105    1106  # HT   OT  
-    1029      49    1105    1107  # HT   OT  
-    1030      49    1108    1109  # HT   OT  
-    1031      49    1108    1110  # HT   OT  
-    1032      49    1111    1112  # HT   OT  
-    1033      49    1111    1113  # HT   OT  
-    1034      49    1114    1115  # HT   OT  
-    1035      49    1114    1116  # HT   OT  
-    1036      49    1117    1118  # HT   OT  
-    1037      49    1117    1119  # HT   OT  
-    1038      49    1120    1121  # HT   OT  
-    1039      49    1120    1122  # HT   OT  
-    1040      49    1123    1124  # HT   OT  
-    1041      49    1123    1125  # HT   OT  
-    1042      49    1126    1127  # HT   OT  
-    1043      49    1126    1128  # HT   OT  
-    1044      49    1129    1130  # HT   OT  
-    1045      49    1129    1131  # HT   OT  
-    1046      49    1132    1133  # HT   OT  
-    1047      49    1132    1134  # HT   OT  
-    1048      49    1135    1136  # HT   OT  
-    1049      49    1135    1137  # HT   OT  
-    1050      49    1138    1139  # HT   OT  
-    1051      49    1138    1140  # HT   OT  
-    1052      49    1141    1142  # HT   OT  
-    1053      49    1141    1143  # HT   OT  
-    1054      49    1144    1145  # HT   OT  
-    1055      49    1144    1146  # HT   OT  
-    1056      49    1147    1148  # HT   OT  
-    1057      49    1147    1149  # HT   OT  
-    1058      49    1150    1151  # HT   OT  
-    1059      49    1150    1152  # HT   OT  
-    1060      49    1153    1154  # HT   OT  
-    1061      49    1153    1155  # HT   OT  
-    1062      49    1156    1157  # HT   OT  
-    1063      49    1156    1158  # HT   OT  
-    1064      49    1159    1160  # HT   OT  
-    1065      49    1159    1161  # HT   OT  
-    1066      49    1162    1163  # HT   OT  
-    1067      49    1162    1164  # HT   OT  
-    1068      49    1165    1166  # HT   OT  
-    1069      49    1165    1167  # HT   OT  
-    1070      49    1168    1169  # HT   OT  
-    1071      49    1168    1170  # HT   OT  
-    1072      49    1171    1172  # HT   OT  
-    1073      49    1171    1173  # HT   OT  
-    1074      49    1174    1175  # HT   OT  
-    1075      49    1174    1176  # HT   OT  
-    1076      49    1177    1178  # HT   OT  
-    1077      49    1177    1179  # HT   OT  
-    1078      49    1180    1181  # HT   OT  
-    1079      49    1180    1182  # HT   OT  
-    1080      49    1183    1184  # HT   OT  
-    1081      49    1183    1185  # HT   OT  
-    1082      49    1186    1187  # HT   OT  
-    1083      49    1186    1188  # HT   OT  
-    1084      49    1189    1190  # HT   OT  
-    1085      49    1189    1191  # HT   OT  
-    1086      49    1192    1193  # HT   OT  
-    1087      49    1192    1194  # HT   OT  
-    1088      49    1195    1196  # HT   OT  
-    1089      49    1195    1197  # HT   OT  
-    1090      49    1198    1199  # HT   OT  
-    1091      49    1198    1200  # HT   OT  
-    1092      49    1201    1202  # HT   OT  
-    1093      49    1201    1203  # HT   OT  
-    1094      49    1204    1205  # HT   OT  
-    1095      49    1204    1206  # HT   OT  
-    1096      49    1207    1208  # HT   OT  
-    1097      49    1207    1209  # HT   OT  
-    1098      49    1210    1211  # HT   OT  
-    1099      49    1210    1212  # HT   OT  
-    1100      49    1213    1214  # HT   OT  
-    1101      49    1213    1215  # HT   OT  
-    1102      49    1216    1217  # HT   OT  
-    1103      49    1216    1218  # HT   OT  
-    1104      49    1219    1220  # HT   OT  
-    1105      49    1219    1221  # HT   OT  
-    1106      49    1222    1223  # HT   OT  
-    1107      49    1222    1224  # HT   OT  
-    1108      49    1225    1226  # HT   OT  
-    1109      49    1225    1227  # HT   OT  
-    1110      49    1228    1229  # HT   OT  
-    1111      49    1228    1230  # HT   OT  
-    1112      49    1231    1232  # HT   OT  
-    1113      49    1231    1233  # HT   OT  
-    1114      49    1234    1235  # HT   OT  
-    1115      49    1234    1236  # HT   OT  
-    1116      49    1237    1238  # HT   OT  
-    1117      49    1237    1239  # HT   OT  
-    1118      49    1240    1241  # HT   OT  
-    1119      49    1240    1242  # HT   OT  
-    1120      49    1243    1244  # HT   OT  
-    1121      49    1243    1245  # HT   OT  
-    1122      49    1246    1247  # HT   OT  
-    1123      49    1246    1248  # HT   OT  
-    1124      49    1249    1250  # HT   OT  
-    1125      49    1249    1251  # HT   OT  
-    1126      49    1252    1253  # HT   OT  
-    1127      49    1252    1254  # HT   OT  
-    1128      49    1255    1256  # HT   OT  
-    1129      49    1255    1257  # HT   OT  
-    1130      49    1258    1259  # HT   OT  
-    1131      49    1258    1260  # HT   OT  
-    1132      49    1261    1262  # HT   OT  
-    1133      49    1261    1263  # HT   OT  
-    1134      49    1264    1265  # HT   OT  
-    1135      49    1264    1266  # HT   OT  
-    1136      49    1267    1268  # HT   OT  
-    1137      49    1267    1269  # HT   OT  
-    1138      49    1270    1271  # HT   OT  
-    1139      49    1270    1272  # HT   OT  
-    1140      49    1273    1274  # HT   OT  
-    1141      49    1273    1275  # HT   OT  
-    1142      49    1276    1277  # HT   OT  
-    1143      49    1276    1278  # HT   OT  
-    1144      49    1279    1280  # HT   OT  
-    1145      49    1279    1281  # HT   OT  
-    1146      49    1282    1283  # HT   OT  
-    1147      49    1282    1284  # HT   OT  
-    1148      49    1285    1286  # HT   OT  
-    1149      49    1285    1287  # HT   OT  
-    1150      49    1288    1289  # HT   OT  
-    1151      49    1288    1290  # HT   OT  
-    1152      49    1291    1292  # HT   OT  
-    1153      49    1291    1293  # HT   OT  
-    1154      49    1294    1295  # HT   OT  
-    1155      49    1294    1296  # HT   OT  
-    1156      49    1297    1298  # HT   OT  
-    1157      49    1297    1299  # HT   OT  
-    1158      49    1300    1301  # HT   OT  
-    1159      49    1300    1302  # HT   OT  
-    1160      49    1303    1304  # HT   OT  
-    1161      49    1303    1305  # HT   OT  
-    1162      49    1306    1307  # HT   OT  
-    1163      49    1306    1308  # HT   OT  
-    1164      49    1309    1310  # HT   OT  
-    1165      49    1309    1311  # HT   OT  
-    1166      49    1312    1313  # HT   OT  
-    1167      49    1312    1314  # HT   OT  
-    1168      49    1315    1316  # HT   OT  
-    1169      49    1315    1317  # HT   OT  
-    1170      49    1318    1319  # HT   OT  
-    1171      49    1318    1320  # HT   OT  
-    1172      49    1321    1322  # HT   OT  
-    1173      49    1321    1323  # HT   OT  
-    1174      49    1324    1325  # HT   OT  
-    1175      49    1324    1326  # HT   OT  
-    1176      49    1327    1328  # HT   OT  
-    1177      49    1327    1329  # HT   OT  
-    1178      49    1330    1331  # HT   OT  
-    1179      49    1330    1332  # HT   OT  
-    1180      49    1333    1334  # HT   OT  
-    1181      49    1333    1335  # HT   OT  
-    1182      49    1336    1337  # HT   OT  
-    1183      49    1336    1338  # HT   OT  
-    1184      49    1339    1340  # HT   OT  
-    1185      49    1339    1341  # HT   OT  
-    1186      49    1342    1343  # HT   OT  
-    1187      49    1342    1344  # HT   OT  
-    1188      49    1345    1346  # HT   OT  
-    1189      49    1345    1347  # HT   OT  
-    1190      49    1348    1349  # HT   OT  
-    1191      49    1348    1350  # HT   OT  
-    1192      49    1351    1352  # HT   OT  
-    1193      49    1351    1353  # HT   OT  
-    1194      49    1354    1355  # HT   OT  
-    1195      49    1354    1356  # HT   OT  
-    1196      49    1357    1358  # HT   OT  
-    1197      49    1357    1359  # HT   OT  
-    1198      49    1360    1361  # HT   OT  
-    1199      49    1360    1362  # HT   OT  
-    1200      49    1363    1364  # HT   OT  
-    1201      49    1363    1365  # HT   OT  
-    1202      49    1366    1367  # HT   OT  
-    1203      49    1366    1368  # HT   OT  
-    1204      49    1369    1370  # HT   OT  
-    1205      49    1369    1371  # HT   OT  
-    1206      49    1372    1373  # HT   OT  
-    1207      49    1372    1374  # HT   OT  
-    1208      49    1375    1376  # HT   OT  
-    1209      49    1375    1377  # HT   OT  
-    1210      49    1378    1379  # HT   OT  
-    1211      49    1378    1380  # HT   OT  
-    1212      49    1381    1382  # HT   OT  
-    1213      49    1381    1383  # HT   OT  
-    1214      49    1384    1385  # HT   OT  
-    1215      49    1384    1386  # HT   OT  
-    1216      49    1387    1388  # HT   OT  
-    1217      49    1387    1389  # HT   OT  
-    1218      49    1390    1391  # HT   OT  
-    1219      49    1390    1392  # HT   OT  
-    1220      49    1393    1394  # HT   OT  
-    1221      49    1393    1395  # HT   OT  
-    1222      49    1396    1397  # HT   OT  
-    1223      49    1396    1398  # HT   OT  
-    1224      49    1399    1400  # HT   OT  
-    1225      49    1399    1401  # HT   OT  
-    1226      49    1402    1403  # HT   OT  
-    1227      49    1402    1404  # HT   OT  
-    1228      49    1405    1406  # HT   OT  
-    1229      49    1405    1407  # HT   OT  
-    1230      49    1408    1409  # HT   OT  
-    1231      49    1408    1410  # HT   OT  
-    1232      49    1411    1412  # HT   OT  
-    1233      49    1411    1413  # HT   OT  
-    1234      49    1414    1415  # HT   OT  
-    1235      49    1414    1416  # HT   OT  
-    1236      49    1417    1418  # HT   OT  
-    1237      49    1417    1419  # HT   OT  
-    1238      49    1420    1421  # HT   OT  
-    1239      49    1420    1422  # HT   OT  
-    1240      49    1423    1424  # HT   OT  
-    1241      49    1423    1425  # HT   OT  
-    1242      49    1426    1427  # HT   OT  
-    1243      49    1426    1428  # HT   OT  
-    1244      49    1429    1430  # HT   OT  
-    1245      49    1429    1431  # HT   OT  
-    1246      49    1432    1433  # HT   OT  
-    1247      49    1432    1434  # HT   OT  
-    1248      49    1435    1436  # HT   OT  
-    1249      49    1435    1437  # HT   OT  
-    1250      49    1438    1439  # HT   OT  
-    1251      49    1438    1440  # HT   OT  
-    1252      49    1441    1442  # HT   OT  
-    1253      49    1441    1443  # HT   OT  
-    1254      49    1444    1445  # HT   OT  
-    1255      49    1444    1446  # HT   OT  
-    1256      49    1447    1448  # HT   OT  
-    1257      49    1447    1449  # HT   OT  
-    1258      49    1450    1451  # HT   OT  
-    1259      49    1450    1452  # HT   OT  
-    1260      49    1453    1454  # HT   OT  
-    1261      49    1453    1455  # HT   OT  
-    1262      49    1456    1457  # HT   OT  
-    1263      49    1456    1458  # HT   OT  
-    1264      49    1459    1460  # HT   OT  
-    1265      49    1459    1461  # HT   OT  
-    1266      49    1462    1463  # HT   OT  
-    1267      49    1462    1464  # HT   OT  
-    1268      49    1465    1466  # HT   OT  
-    1269      49    1465    1467  # HT   OT  
-    1270      49    1468    1469  # HT   OT  
-    1271      49    1468    1470  # HT   OT  
-    1272      49    1471    1472  # HT   OT  
-    1273      49    1471    1473  # HT   OT  
-    1274      49    1474    1475  # HT   OT  
-    1275      49    1474    1476  # HT   OT  
-    1276      49    1477    1478  # HT   OT  
-    1277      49    1477    1479  # HT   OT  
-    1278      49    1480    1481  # HT   OT  
-    1279      49    1480    1482  # HT   OT  
-    1280      49    1483    1484  # HT   OT  
-    1281      49    1483    1485  # HT   OT  
-    1282      49    1486    1487  # HT   OT  
-    1283      49    1486    1488  # HT   OT  
-    1284      49    1489    1490  # HT   OT  
-    1285      49    1489    1491  # HT   OT  
-    1286      49    1492    1493  # HT   OT  
-    1287      49    1492    1494  # HT   OT  
-    1288      49    1495    1496  # HT   OT  
-    1289      49    1495    1497  # HT   OT  
-    1290      49    1498    1499  # HT   OT  
-    1291      49    1498    1500  # HT   OT  
-    1292      49    1501    1502  # HT   OT  
-    1293      49    1501    1503  # HT   OT  
-    1294      49    1504    1505  # HT   OT  
-    1295      49    1504    1506  # HT   OT  
-    1296      49    1507    1508  # HT   OT  
-    1297      49    1507    1509  # HT   OT  
-    1298      49    1510    1511  # HT   OT  
-    1299      49    1510    1512  # HT   OT  
-    1300      49    1513    1514  # HT   OT  
-    1301      49    1513    1515  # HT   OT  
-    1302      49    1516    1517  # HT   OT  
-    1303      49    1516    1518  # HT   OT  
-    1304      49    1519    1520  # HT   OT  
-    1305      49    1519    1521  # HT   OT  
-    1306      49    1522    1523  # HT   OT  
-    1307      49    1522    1524  # HT   OT  
-    1308      49    1525    1526  # HT   OT  
-    1309      49    1525    1527  # HT   OT  
-    1310      49    1529    1530  # HT   OT  
-    1311      49    1529    1531  # HT   OT  
-    1312      49    1532    1533  # HT   OT  
-    1313      49    1532    1534  # HT   OT  
-    1314      49    1535    1536  # HT   OT  
-    1315      49    1535    1537  # HT   OT  
-    1316      49    1538    1539  # HT   OT  
-    1317      49    1538    1540  # HT   OT  
-    1318      49    1541    1542  # HT   OT  
-    1319      49    1541    1543  # HT   OT  
-    1320      49    1544    1545  # HT   OT  
-    1321      49    1544    1546  # HT   OT  
-    1322      49    1547    1548  # HT   OT  
-    1323      49    1547    1549  # HT   OT  
-    1324      49    1550    1551  # HT   OT  
-    1325      49    1550    1552  # HT   OT  
-    1326      49    1553    1554  # HT   OT  
-    1327      49    1553    1555  # HT   OT  
-    1328      49    1556    1557  # HT   OT  
-    1329      49    1556    1558  # HT   OT  
-    1330      49    1559    1560  # HT   OT  
-    1331      49    1559    1561  # HT   OT  
-    1332      49    1562    1563  # HT   OT  
-    1333      49    1562    1564  # HT   OT  
-    1334      49    1565    1566  # HT   OT  
-    1335      49    1565    1567  # HT   OT  
-    1336      49    1568    1569  # HT   OT  
-    1337      49    1568    1570  # HT   OT  
-    1338      49    1571    1572  # HT   OT  
-    1339      49    1571    1573  # HT   OT  
-    1340      49    1574    1575  # HT   OT  
-    1341      49    1574    1576  # HT   OT  
-    1342      49    1577    1578  # HT   OT  
-    1343      49    1577    1579  # HT   OT  
-    1344      49    1580    1581  # HT   OT  
-    1345      49    1580    1582  # HT   OT  
-    1346      49    1583    1584  # HT   OT  
-    1347      49    1583    1585  # HT   OT  
-    1348      49    1586    1587  # HT   OT  
-    1349      49    1586    1588  # HT   OT  
-    1350      49    1589    1590  # HT   OT  
-    1351      49    1589    1591  # HT   OT  
-    1352      49    1592    1593  # HT   OT  
-    1353      49    1592    1594  # HT   OT  
-    1354      49    1595    1596  # HT   OT  
-    1355      49    1595    1597  # HT   OT  
-    1356      49    1598    1599  # HT   OT  
-    1357      49    1598    1600  # HT   OT  
-    1358      49    1601    1602  # HT   OT  
-    1359      49    1601    1603  # HT   OT  
-    1360      49    1604    1605  # HT   OT  
-    1361      49    1604    1606  # HT   OT  
-    1362      49    1607    1608  # HT   OT  
-    1363      49    1607    1609  # HT   OT  
-    1364      49    1610    1611  # HT   OT  
-    1365      49    1610    1612  # HT   OT  
-    1366      49    1613    1614  # HT   OT  
-    1367      49    1613    1615  # HT   OT  
-    1368      49    1616    1617  # HT   OT  
-    1369      49    1616    1618  # HT   OT  
-    1370      49    1619    1620  # HT   OT  
-    1371      49    1619    1621  # HT   OT  
-    1372      49    1622    1623  # HT   OT  
-    1373      49    1622    1624  # HT   OT  
-    1374      49    1625    1626  # HT   OT  
-    1375      49    1625    1627  # HT   OT  
-    1376      49    1628    1629  # HT   OT  
-    1377      49    1628    1630  # HT   OT  
-    1378      49    1631    1632  # HT   OT  
-    1379      49    1631    1633  # HT   OT  
-    1380      49    1634    1635  # HT   OT  
-    1381      49    1634    1636  # HT   OT  
-    1382      49    1637    1638  # HT   OT  
-    1383      49    1637    1639  # HT   OT  
-    1384      49    1640    1641  # HT   OT  
-    1385      49    1640    1642  # HT   OT  
-    1386      49    1643    1644  # HT   OT  
-    1387      49    1643    1645  # HT   OT  
-    1388      49    1646    1647  # HT   OT  
-    1389      49    1646    1648  # HT   OT  
-    1390      49    1649    1650  # HT   OT  
-    1391      49    1649    1651  # HT   OT  
-    1392      49    1652    1653  # HT   OT  
-    1393      49    1652    1654  # HT   OT  
-    1394      49    1655    1656  # HT   OT  
-    1395      49    1655    1657  # HT   OT  
-    1396      49    1658    1659  # HT   OT  
-    1397      49    1658    1660  # HT   OT  
-    1398      49    1661    1662  # HT   OT  
-    1399      49    1661    1663  # HT   OT  
-    1400      49    1664    1665  # HT   OT  
-    1401      49    1664    1666  # HT   OT  
-    1402      49    1667    1668  # HT   OT  
-    1403      49    1667    1669  # HT   OT  
-    1404      49    1670    1671  # HT   OT  
-    1405      49    1670    1672  # HT   OT  
-    1406      49    1673    1674  # HT   OT  
-    1407      49    1673    1675  # HT   OT  
-    1408      49    1676    1677  # HT   OT  
-    1409      49    1676    1678  # HT   OT  
-    1410      49    1679    1680  # HT   OT  
-    1411      49    1679    1681  # HT   OT  
-    1412      49    1682    1683  # HT   OT  
-    1413      49    1682    1684  # HT   OT  
-    1414      49    1685    1686  # HT   OT  
-    1415      49    1685    1687  # HT   OT  
-    1416      49    1688    1689  # HT   OT  
-    1417      49    1688    1690  # HT   OT  
-    1418      49    1691    1692  # HT   OT  
-    1419      49    1691    1693  # HT   OT  
-    1420      49    1694    1695  # HT   OT  
-    1421      49    1694    1696  # HT   OT  
-    1422      49    1697    1698  # HT   OT  
-    1423      49    1697    1699  # HT   OT  
-    1424      49    1700    1701  # HT   OT  
-    1425      49    1700    1702  # HT   OT  
-    1426      49    1703    1704  # HT   OT  
-    1427      49    1703    1705  # HT   OT  
-    1428      49    1706    1707  # HT   OT  
-    1429      49    1706    1708  # HT   OT  
-    1430      49    1709    1710  # HT   OT  
-    1431      49    1709    1711  # HT   OT  
-    1432      49    1712    1713  # HT   OT  
-    1433      49    1712    1714  # HT   OT  
-    1434      49    1715    1716  # HT   OT  
-    1435      49    1715    1717  # HT   OT  
-    1436      49    1718    1719  # HT   OT  
-    1437      49    1718    1720  # HT   OT  
-    1438      49    1721    1722  # HT   OT  
-    1439      49    1721    1723  # HT   OT  
-    1440      49    1724    1725  # HT   OT  
-    1441      49    1724    1726  # HT   OT  
-    1442      49    1727    1728  # HT   OT  
-    1443      49    1727    1729  # HT   OT  
-    1444      49    1730    1731  # HT   OT  
-    1445      49    1730    1732  # HT   OT  
-    1446      49    1733    1734  # HT   OT  
-    1447      49    1733    1735  # HT   OT  
-    1448      49    1736    1737  # HT   OT  
-    1449      49    1736    1738  # HT   OT  
-    1450      49    1739    1740  # HT   OT  
-    1451      49    1739    1741  # HT   OT  
-    1452      49    1742    1743  # HT   OT  
-    1453      49    1742    1744  # HT   OT  
-    1454      49    1745    1746  # HT   OT  
-    1455      49    1745    1747  # HT   OT  
-    1456      49    1748    1749  # HT   OT  
-    1457      49    1748    1750  # HT   OT  
-    1458      49    1751    1752  # HT   OT  
-    1459      49    1751    1753  # HT   OT  
-    1460      49    1754    1755  # HT   OT  
-    1461      49    1754    1756  # HT   OT  
-    1462      49    1757    1758  # HT   OT  
-    1463      49    1757    1759  # HT   OT  
-    1464      49    1760    1761  # HT   OT  
-    1465      49    1760    1762  # HT   OT  
-    1466      49    1763    1764  # HT   OT  
-    1467      49    1763    1765  # HT   OT  
-    1468      49    1766    1767  # HT   OT  
-    1469      49    1766    1768  # HT   OT  
-    1470      49    1769    1770  # HT   OT  
-    1471      49    1769    1771  # HT   OT  
-    1472      49    1772    1773  # HT   OT  
-    1473      49    1772    1774  # HT   OT  
-    1474      49    1775    1776  # HT   OT  
-    1475      49    1775    1777  # HT   OT  
-    1476      49    1778    1779  # HT   OT  
-    1477      49    1778    1780  # HT   OT  
-    1478      49    1781    1782  # HT   OT  
-    1479      49    1781    1783  # HT   OT  
-    1480      49    1784    1785  # HT   OT  
-    1481      49    1784    1786  # HT   OT  
-    1482      49    1787    1788  # HT   OT  
-    1483      49    1787    1789  # HT   OT  
-    1484      49    1790    1791  # HT   OT  
-    1485      49    1790    1792  # HT   OT  
-    1486      49    1793    1794  # HT   OT  
-    1487      49    1793    1795  # HT   OT  
-    1488      49    1796    1797  # HT   OT  
-    1489      49    1796    1798  # HT   OT  
-    1490      49    1799    1800  # HT   OT  
-    1491      49    1799    1801  # HT   OT  
-    1492      49    1802    1803  # HT   OT  
-    1493      49    1802    1804  # HT   OT  
-    1494      49    1805    1806  # HT   OT  
-    1495      49    1805    1807  # HT   OT  
-    1496      49    1808    1809  # HT   OT  
-    1497      49    1808    1810  # HT   OT  
-    1498      49    1811    1812  # HT   OT  
-    1499      49    1811    1813  # HT   OT  
-    1500      49    1814    1815  # HT   OT  
-    1501      49    1814    1816  # HT   OT  
-    1502      49    1817    1818  # HT   OT  
-    1503      49    1817    1819  # HT   OT  
-    1504      49    1820    1821  # HT   OT  
-    1505      49    1820    1822  # HT   OT  
-    1506      49    1823    1824  # HT   OT  
-    1507      49    1823    1825  # HT   OT  
-    1508      49    1826    1827  # HT   OT  
-    1509      49    1826    1828  # HT   OT  
-    1510      49    1829    1830  # HT   OT  
-    1511      49    1829    1831  # HT   OT  
-    1512      49    1832    1833  # HT   OT  
-    1513      49    1832    1834  # HT   OT  
-    1514      49    1835    1836  # HT   OT  
-    1515      49    1835    1837  # HT   OT  
-    1516      49    1838    1839  # HT   OT  
-    1517      49    1838    1840  # HT   OT  
-    1518      49    1841    1842  # HT   OT  
-    1519      49    1841    1843  # HT   OT  
-    1520      49    1844    1845  # HT   OT  
-    1521      49    1844    1846  # HT   OT  
-    1522      49    1847    1848  # HT   OT  
-    1523      49    1847    1849  # HT   OT  
-    1524      49    1850    1851  # HT   OT  
-    1525      49    1850    1852  # HT   OT  
-    1526      49    1853    1854  # HT   OT  
-    1527      49    1853    1855  # HT   OT  
-    1528      49    1856    1857  # HT   OT  
-    1529      49    1856    1858  # HT   OT  
-    1530      49    1859    1860  # HT   OT  
-    1531      49    1859    1861  # HT   OT  
-    1532      49    1862    1863  # HT   OT  
-    1533      49    1862    1864  # HT   OT  
-    1534      49    1865    1866  # HT   OT  
-    1535      49    1865    1867  # HT   OT  
-    1536      49    1868    1869  # HT   OT  
-    1537      49    1868    1870  # HT   OT  
-    1538      49    1871    1872  # HT   OT  
-    1539      49    1871    1873  # HT   OT  
-    1540      49    1874    1875  # HT   OT  
-    1541      49    1874    1876  # HT   OT  
-    1542      49    1877    1878  # HT   OT  
-    1543      49    1877    1879  # HT   OT  
-    1544      49    1880    1881  # HT   OT  
-    1545      49    1880    1882  # HT   OT  
-    1546      49    1883    1884  # HT   OT  
-    1547      49    1883    1885  # HT   OT  
-    1548      49    1886    1887  # HT   OT  
-    1549      49    1886    1888  # HT   OT  
-    1550      49    1889    1890  # HT   OT  
-    1551      49    1889    1891  # HT   OT  
-    1552      49    1892    1893  # HT   OT  
-    1553      49    1892    1894  # HT   OT  
-    1554      49    1895    1896  # HT   OT  
-    1555      49    1895    1897  # HT   OT  
-    1556      49    1898    1899  # HT   OT  
-    1557      49    1898    1900  # HT   OT  
-    1558      49    1901    1902  # HT   OT  
-    1559      49    1901    1903  # HT   OT  
-    1560      49    1904    1905  # HT   OT  
-    1561      49    1904    1906  # HT   OT  
-    1562      49    1907    1908  # HT   OT  
-    1563      49    1907    1909  # HT   OT  
-    1564      49    1910    1911  # HT   OT  
-    1565      49    1910    1912  # HT   OT  
-    1566      49    1913    1914  # HT   OT  
-    1567      49    1913    1915  # HT   OT  
-    1568      49    1916    1917  # HT   OT  
-    1569      49    1916    1918  # HT   OT  
-    1570      49    1919    1920  # HT   OT  
-    1571      49    1919    1921  # HT   OT  
-    1572      49    1922    1923  # HT   OT  
-    1573      49    1922    1924  # HT   OT  
-    1574      49    1925    1926  # HT   OT  
-    1575      49    1925    1927  # HT   OT  
-    1576      49    1928    1929  # HT   OT  
-    1577      49    1928    1930  # HT   OT  
-    1578      49    1931    1932  # HT   OT  
-    1579      49    1931    1933  # HT   OT  
-    1580      49    1934    1935  # HT   OT  
-    1581      49    1934    1936  # HT   OT  
-    1582      49    1937    1938  # HT   OT  
-    1583      49    1937    1939  # HT   OT  
-    1584      49    1940    1941  # HT   OT  
-    1585      49    1940    1942  # HT   OT  
-    1586      49    1943    1944  # HT   OT  
-    1587      49    1943    1945  # HT   OT  
-    1588      49    1946    1947  # HT   OT  
-    1589      49    1946    1948  # HT   OT  
-    1590      49    1949    1950  # HT   OT  
-    1591      49    1949    1951  # HT   OT  
-    1592      49    1952    1953  # HT   OT  
-    1593      49    1952    1954  # HT   OT  
-    1594      49    1955    1956  # HT   OT  
-    1595      49    1955    1957  # HT   OT  
-    1596      49    1958    1959  # HT   OT  
-    1597      49    1958    1960  # HT   OT  
-    1598      49    1961    1962  # HT   OT  
-    1599      49    1961    1963  # HT   OT  
-    1600      49    1964    1965  # HT   OT  
-    1601      49    1964    1966  # HT   OT  
-    1602      49    1967    1968  # HT   OT  
-    1603      49    1967    1969  # HT   OT  
-    1604      49    1970    1971  # HT   OT  
-    1605      49    1970    1972  # HT   OT  
-    1606      49    1973    1974  # HT   OT  
-    1607      49    1973    1975  # HT   OT  
-    1608      49    1976    1977  # HT   OT  
-    1609      49    1976    1978  # HT   OT  
-    1610      49    1979    1980  # HT   OT  
-    1611      49    1979    1981  # HT   OT  
-    1612      49    1982    1983  # HT   OT  
-    1613      49    1982    1984  # HT   OT  
-    1614      49    1985    1986  # HT   OT  
-    1615      49    1985    1987  # HT   OT  
-    1616      49    1988    1989  # HT   OT  
-    1617      49    1988    1990  # HT   OT  
-    1618      49    1991    1992  # HT   OT  
-    1619      49    1991    1993  # HT   OT  
-    1620      49    1994    1995  # HT   OT  
-    1621      49    1994    1996  # HT   OT  
-    1622      49    1997    1998  # HT   OT  
-    1623      49    1997    1999  # HT   OT  
-    1624      49    2000    2001  # HT   OT  
-    1625      49    2000    2002  # HT   OT  
-    1626      49    2003    2004  # HT   OT  
-    1627      49    2003    2005  # HT   OT  
-    1628      49    2007    2008  # HT   OT  
-    1629      49    2007    2009  # HT   OT  
-    1630      49    2010    2011  # HT   OT  
-    1631      49    2010    2012  # HT   OT  
-    1632      49    2013    2014  # HT   OT  
-    1633      49    2013    2015  # HT   OT  
-    1634      49    2016    2017  # HT   OT  
-    1635      49    2016    2018  # HT   OT  
-    1636      49    2019    2020  # HT   OT  
-    1637      49    2019    2021  # HT   OT  
-    1638      49    2022    2023  # HT   OT  
-    1639      49    2022    2024  # HT   OT  
-    1640      49    2025    2026  # HT   OT  
-    1641      49    2025    2027  # HT   OT  
-    1642      49    2028    2029  # HT   OT  
-    1643      49    2028    2030  # HT   OT  
-    1644      49    2031    2032  # HT   OT  
-    1645      49    2031    2033  # HT   OT  
-    1646      49    2034    2035  # HT   OT  
-    1647      49    2034    2036  # HT   OT  
-    1648      49    2037    2038  # HT   OT  
-    1649      49    2037    2039  # HT   OT  
-    1650      49    2040    2041  # HT   OT  
-    1651      49    2040    2042  # HT   OT  
-    1652      49    2043    2044  # HT   OT  
-    1653      49    2043    2045  # HT   OT  
-    1654      49    2046    2047  # HT   OT  
-    1655      49    2046    2048  # HT   OT  
-    1656      49    2049    2050  # HT   OT  
-    1657      49    2049    2051  # HT   OT  
-    1658      49    2052    2053  # HT   OT  
-    1659      49    2052    2054  # HT   OT  
-    1660      49    2055    2056  # HT   OT  
-    1661      49    2055    2057  # HT   OT  
-    1662      49    2058    2059  # HT   OT  
-    1663      49    2058    2060  # HT   OT  
-    1664      49    2061    2062  # HT   OT  
-    1665      49    2061    2063  # HT   OT  
-    1666      49    2064    2065  # HT   OT  
-    1667      49    2064    2066  # HT   OT  
-    1668      49    2067    2068  # HT   OT  
-    1669      49    2067    2069  # HT   OT  
-    1670      49    2070    2071  # HT   OT  
-    1671      49    2070    2072  # HT   OT  
-    1672      49    2073    2074  # HT   OT  
-    1673      49    2073    2075  # HT   OT  
-    1674      49    2076    2077  # HT   OT  
-    1675      49    2076    2078  # HT   OT  
-    1676      49    2079    2080  # HT   OT  
-    1677      49    2079    2081  # HT   OT  
-    1678      49    2082    2083  # HT   OT  
-    1679      49    2082    2084  # HT   OT  
-    1680      49    2085    2086  # HT   OT  
-    1681      49    2085    2087  # HT   OT  
-    1682      49    2088    2089  # HT   OT  
-    1683      49    2088    2090  # HT   OT  
-    1684      49    2091    2092  # HT   OT  
-    1685      49    2091    2093  # HT   OT  
-    1686      49    2094    2095  # HT   OT  
-    1687      49    2094    2096  # HT   OT  
-    1688      49    2097    2098  # HT   OT  
-    1689      49    2097    2099  # HT   OT  
-    1690      49    2100    2101  # HT   OT  
-    1691      49    2100    2102  # HT   OT  
-    1692      49    2103    2104  # HT   OT  
-    1693      49    2103    2105  # HT   OT  
-    1694      49    2106    2107  # HT   OT  
-    1695      49    2106    2108  # HT   OT  
-    1696      49    2109    2110  # HT   OT  
-    1697      49    2109    2111  # HT   OT  
-    1698      49    2112    2113  # HT   OT  
-    1699      49    2112    2114  # HT   OT  
-    1700      49    2115    2116  # HT   OT  
-    1701      49    2115    2117  # HT   OT  
-    1702      49    2118    2119  # HT   OT  
-    1703      49    2118    2120  # HT   OT  
-    1704      49    2121    2122  # HT   OT  
-    1705      49    2121    2123  # HT   OT  
-    1706      49    2124    2125  # HT   OT  
-    1707      49    2124    2126  # HT   OT  
-    1708      49    2127    2128  # HT   OT  
-    1709      49    2127    2129  # HT   OT  
-    1710      49    2130    2131  # HT   OT  
-    1711      49    2130    2132  # HT   OT  
-    1712      49    2133    2134  # HT   OT  
-    1713      49    2133    2135  # HT   OT  
-    1714      49    2136    2137  # HT   OT  
-    1715      49    2136    2138  # HT   OT  
-    1716      49    2139    2140  # HT   OT  
-    1717      49    2139    2141  # HT   OT  
-    1718      49    2142    2143  # HT   OT  
-    1719      49    2142    2144  # HT   OT  
-    1720      49    2145    2146  # HT   OT  
-    1721      49    2145    2147  # HT   OT  
-    1722      49    2148    2149  # HT   OT  
-    1723      49    2148    2150  # HT   OT  
-    1724      49    2151    2152  # HT   OT  
-    1725      49    2151    2153  # HT   OT  
-    1726      49    2154    2155  # HT   OT  
-    1727      49    2154    2156  # HT   OT  
-    1728      49    2157    2158  # HT   OT  
-    1729      49    2157    2159  # HT   OT  
-    1730      49    2160    2161  # HT   OT  
-    1731      49    2160    2162  # HT   OT  
-    1732      49    2163    2164  # HT   OT  
-    1733      49    2163    2165  # HT   OT  
-    1734      49    2166    2167  # HT   OT  
-    1735      49    2166    2168  # HT   OT  
-    1736      49    2169    2170  # HT   OT  
-    1737      49    2169    2171  # HT   OT  
-    1738      49    2172    2173  # HT   OT  
-    1739      49    2172    2174  # HT   OT  
-    1740      49    2175    2176  # HT   OT  
-    1741      49    2175    2177  # HT   OT  
-    1742      49    2178    2179  # HT   OT  
-    1743      49    2178    2180  # HT   OT  
-    1744      49    2181    2182  # HT   OT  
-    1745      49    2181    2183  # HT   OT  
-    1746      49    2184    2185  # HT   OT  
-    1747      49    2184    2186  # HT   OT  
-    1748      49    2187    2188  # HT   OT  
-    1749      49    2187    2189  # HT   OT  
-    1750      49    2190    2191  # HT   OT  
-    1751      49    2190    2192  # HT   OT  
-    1752      49    2193    2194  # HT   OT  
-    1753      49    2193    2195  # HT   OT  
-    1754      49    2196    2197  # HT   OT  
-    1755      49    2196    2198  # HT   OT  
-    1756      49    2199    2200  # HT   OT  
-    1757      49    2199    2201  # HT   OT  
-    1758      49    2202    2203  # HT   OT  
-    1759      49    2202    2204  # HT   OT  
-    1760      49    2205    2206  # HT   OT  
-    1761      49    2205    2207  # HT   OT  
-    1762      49    2208    2209  # HT   OT  
-    1763      49    2208    2210  # HT   OT  
-    1764      49    2211    2212  # HT   OT  
-    1765      49    2211    2213  # HT   OT  
-    1766      49    2214    2215  # HT   OT  
-    1767      49    2214    2216  # HT   OT  
-    1768      49    2217    2218  # HT   OT  
-    1769      49    2217    2219  # HT   OT  
-    1770      49    2220    2221  # HT   OT  
-    1771      49    2220    2222  # HT   OT  
-    1772      49    2223    2224  # HT   OT  
-    1773      49    2223    2225  # HT   OT  
-    1774      49    2226    2227  # HT   OT  
-    1775      49    2226    2228  # HT   OT  
-    1776      49    2229    2230  # HT   OT  
-    1777      49    2229    2231  # HT   OT  
-    1778      49    2232    2233  # HT   OT  
-    1779      49    2232    2234  # HT   OT  
-    1780      49    2235    2236  # HT   OT  
-    1781      49    2235    2237  # HT   OT  
-    1782      49    2238    2239  # HT   OT  
-    1783      49    2238    2240  # HT   OT  
-    1784      49    2241    2242  # HT   OT  
-    1785      49    2241    2243  # HT   OT  
-    1786      49    2244    2245  # HT   OT  
-    1787      49    2244    2246  # HT   OT  
-    1788      49    2247    2248  # HT   OT  
-    1789      49    2247    2249  # HT   OT  
-    1790      49    2250    2251  # HT   OT  
-    1791      49    2250    2252  # HT   OT  
-    1792      49    2253    2254  # HT   OT  
-    1793      49    2253    2255  # HT   OT  
-    1794      49    2256    2257  # HT   OT  
-    1795      49    2256    2258  # HT   OT  
-    1796      49    2259    2260  # HT   OT  
-    1797      49    2259    2261  # HT   OT  
-    1798      49    2262    2263  # HT   OT  
-    1799      49    2262    2264  # HT   OT  
-    1800      49    2265    2266  # HT   OT  
-    1801      49    2265    2267  # HT   OT  
-    1802      49    2268    2269  # HT   OT  
-    1803      49    2268    2270  # HT   OT  
-    1804      49    2271    2272  # HT   OT  
-    1805      49    2271    2273  # HT   OT  
-    1806      49    2274    2275  # HT   OT  
-    1807      49    2274    2276  # HT   OT  
-    1808      49    2277    2278  # HT   OT  
-    1809      49    2277    2279  # HT   OT  
-    1810      49    2280    2281  # HT   OT  
-    1811      49    2280    2282  # HT   OT  
-    1812      49    2283    2284  # HT   OT  
-    1813      49    2283    2285  # HT   OT  
-    1814      49    2286    2287  # HT   OT  
-    1815      49    2286    2288  # HT   OT  
-    1816      49    2289    2290  # HT   OT  
-    1817      49    2289    2291  # HT   OT  
-    1818      49    2292    2293  # HT   OT  
-    1819      49    2292    2294  # HT   OT  
-    1820      49    2295    2296  # HT   OT  
-    1821      49    2295    2297  # HT   OT  
-    1822      49    2298    2299  # HT   OT  
-    1823      49    2298    2300  # HT   OT  
-    1824      49    2301    2302  # HT   OT  
-    1825      49    2301    2303  # HT   OT  
-    1826      49    2304    2305  # HT   OT  
-    1827      49    2304    2306  # HT   OT  
-    1828      49    2307    2308  # HT   OT  
-    1829      49    2307    2309  # HT   OT  
-    1830      49    2310    2311  # HT   OT  
-    1831      49    2310    2312  # HT   OT  
-    1832      49    2313    2314  # HT   OT  
-    1833      49    2313    2315  # HT   OT  
-    1834      49    2316    2317  # HT   OT  
-    1835      49    2316    2318  # HT   OT  
-    1836      49    2319    2320  # HT   OT  
-    1837      49    2319    2321  # HT   OT  
-    1838      49    2322    2323  # HT   OT  
-    1839      49    2322    2324  # HT   OT  
-    1840      49    2325    2326  # HT   OT  
-    1841      49    2325    2327  # HT   OT  
-    1842      49    2328    2329  # HT   OT  
-    1843      49    2328    2330  # HT   OT  
-    1844      49    2331    2332  # HT   OT  
-    1845      49    2331    2333  # HT   OT  
-    1846      49    2334    2335  # HT   OT  
-    1847      49    2334    2336  # HT   OT  
-    1848      49    2337    2338  # HT   OT  
-    1849      49    2337    2339  # HT   OT  
-    1850      49    2340    2341  # HT   OT  
-    1851      49    2340    2342  # HT   OT  
-    1852      49    2343    2344  # HT   OT  
-    1853      49    2343    2345  # HT   OT  
-    1854      49    2346    2347  # HT   OT  
-    1855      49    2346    2348  # HT   OT  
-    1856      49    2349    2350  # HT   OT  
-    1857      49    2349    2351  # HT   OT  
-    1858      49    2352    2353  # HT   OT  
-    1859      49    2352    2354  # HT   OT  
-    1860      49    2355    2356  # HT   OT  
-    1861      49    2355    2357  # HT   OT  
-    1862      49    2358    2359  # HT   OT  
-    1863      49    2358    2360  # HT   OT  
-    1864      49    2361    2362  # HT   OT  
-    1865      49    2361    2363  # HT   OT  
-    1866      49    2365    2366  # HT   OT  
-    1867      49    2365    2367  # HT   OT  
-    1868      49    2368    2369  # HT   OT  
-    1869      49    2368    2370  # HT   OT  
-    1870      49    2371    2372  # HT   OT  
-    1871      49    2371    2373  # HT   OT  
-    1872      49    2374    2375  # HT   OT  
-    1873      49    2374    2376  # HT   OT  
-    1874      49    2377    2378  # HT   OT  
-    1875      49    2377    2379  # HT   OT  
-    1876      49    2380    2381  # HT   OT  
-    1877      49    2380    2382  # HT   OT  
-    1878      49    2383    2384  # HT   OT  
-    1879      49    2383    2385  # HT   OT  
-    1880      49    2386    2387  # HT   OT  
-    1881      49    2386    2388  # HT   OT  
-    1882      49    2389    2390  # HT   OT  
-    1883      49    2389    2391  # HT   OT  
-    1884      49    2392    2393  # HT   OT  
-    1885      49    2392    2394  # HT   OT  
-    1886      49    2395    2396  # HT   OT  
-    1887      49    2395    2397  # HT   OT  
-    1888      49    2398    2399  # HT   OT  
-    1889      49    2398    2400  # HT   OT  
-    1890      49    2401    2402  # HT   OT  
-    1891      49    2401    2403  # HT   OT  
-    1892      49    2404    2405  # HT   OT  
-    1893      49    2404    2406  # HT   OT  
-    1894      49    2407    2408  # HT   OT  
-    1895      49    2407    2409  # HT   OT  
-    1896      49    2410    2411  # HT   OT  
-    1897      49    2410    2412  # HT   OT  
-    1898      49    2413    2414  # HT   OT  
-    1899      49    2413    2415  # HT   OT  
-    1900      49    2416    2417  # HT   OT  
-    1901      49    2416    2418  # HT   OT  
-    1902      49    2419    2420  # HT   OT  
-    1903      49    2419    2421  # HT   OT  
-    1904      49    2422    2423  # HT   OT  
-    1905      49    2422    2424  # HT   OT  
-    1906      49    2425    2426  # HT   OT  
-    1907      49    2425    2427  # HT   OT  
-    1908      49    2428    2429  # HT   OT  
-    1909      49    2428    2430  # HT   OT  
-    1910      49    2431    2432  # HT   OT  
-    1911      49    2431    2433  # HT   OT  
-    1912      49    2434    2435  # HT   OT  
-    1913      49    2434    2436  # HT   OT  
-    1914      49    2437    2438  # HT   OT  
-    1915      49    2437    2439  # HT   OT  
-    1916      49    2440    2441  # HT   OT  
-    1917      49    2440    2442  # HT   OT  
-    1918      49    2443    2444  # HT   OT  
-    1919      49    2443    2445  # HT   OT  
-    1920      49    2446    2447  # HT   OT  
-    1921      49    2446    2448  # HT   OT  
-    1922      49    2449    2450  # HT   OT  
-    1923      49    2449    2451  # HT   OT  
-    1924      49    2452    2453  # HT   OT  
-    1925      49    2452    2454  # HT   OT  
-    1926      49    2455    2456  # HT   OT  
-    1927      49    2455    2457  # HT   OT  
-    1928      49    2458    2459  # HT   OT  
-    1929      49    2458    2460  # HT   OT  
-    1930      49    2461    2462  # HT   OT  
-    1931      49    2461    2463  # HT   OT  
-    1932      49    2464    2465  # HT   OT  
-    1933      49    2464    2466  # HT   OT  
-    1934      49    2467    2468  # HT   OT  
-    1935      49    2467    2469  # HT   OT  
-    1936      49    2470    2471  # HT   OT  
-    1937      49    2470    2472  # HT   OT  
-    1938      49    2473    2474  # HT   OT  
-    1939      49    2473    2475  # HT   OT  
-    1940      49    2476    2477  # HT   OT  
-    1941      49    2476    2478  # HT   OT  
-    1942      49    2479    2480  # HT   OT  
-    1943      49    2479    2481  # HT   OT  
-    1944      49    2482    2483  # HT   OT  
-    1945      49    2482    2484  # HT   OT  
-    1946      49    2485    2486  # HT   OT  
-    1947      49    2485    2487  # HT   OT  
-    1948      49    2488    2489  # HT   OT  
-    1949      49    2488    2490  # HT   OT  
-    1950      49    2491    2492  # HT   OT  
-    1951      49    2491    2493  # HT   OT  
-    1952      49    2494    2495  # HT   OT  
-    1953      49    2494    2496  # HT   OT  
+     882      49     887     888  # HT   OT  
+     883      49     887     889  # HT   OT  
+     884      49     890     891  # HT   OT  
+     885      49     890     892  # HT   OT  
+     886      49     893     894  # HT   OT  
+     887      49     893     895  # HT   OT  
+     888      49     896     897  # HT   OT  
+     889      49     896     898  # HT   OT  
+     890      49     899     900  # HT   OT  
+     891      49     899     901  # HT   OT  
+     892      49     902     903  # HT   OT  
+     893      49     902     904  # HT   OT  
+     894      49     905     906  # HT   OT  
+     895      49     905     907  # HT   OT  
+     896      49     908     909  # HT   OT  
+     897      49     908     910  # HT   OT  
+     898      49     911     912  # HT   OT  
+     899      49     911     913  # HT   OT  
+     900      49     914     915  # HT   OT  
+     901      49     914     916  # HT   OT  
+     902      49     917     918  # HT   OT  
+     903      49     917     919  # HT   OT  
+     904      49     920     921  # HT   OT  
+     905      49     920     922  # HT   OT  
+     906      49     923     924  # HT   OT  
+     907      49     923     925  # HT   OT  
+     908      49     926     927  # HT   OT  
+     909      49     926     928  # HT   OT  
+     910      49     929     930  # HT   OT  
+     911      49     929     931  # HT   OT  
+     912      49     932     933  # HT   OT  
+     913      49     932     934  # HT   OT  
+     914      49     935     936  # HT   OT  
+     915      49     935     937  # HT   OT  
+     916      49     938     939  # HT   OT  
+     917      49     938     940  # HT   OT  
+     918      49     941     942  # HT   OT  
+     919      49     941     943  # HT   OT  
+     920      49     944     945  # HT   OT  
+     921      49     944     946  # HT   OT  
+     922      49     947     948  # HT   OT  
+     923      49     947     949  # HT   OT  
+     924      49     950     951  # HT   OT  
+     925      49     950     952  # HT   OT  
+     926      49     953     954  # HT   OT  
+     927      49     953     955  # HT   OT  
+     928      49     956     957  # HT   OT  
+     929      49     956     958  # HT   OT  
+     930      49     959     960  # HT   OT  
+     931      49     959     961  # HT   OT  
+     932      49     962     963  # HT   OT  
+     933      49     962     964  # HT   OT  
+     934      49     965     966  # HT   OT  
+     935      49     965     967  # HT   OT  
+     936      49     968     969  # HT   OT  
+     937      49     968     970  # HT   OT  
+     938      49     971     972  # HT   OT  
+     939      49     971     973  # HT   OT  
+     940      49     974     975  # HT   OT  
+     941      49     974     976  # HT   OT  
+     942      49     977     978  # HT   OT  
+     943      49     977     979  # HT   OT  
+     944      49     980     981  # HT   OT  
+     945      49     980     982  # HT   OT  
+     946      49     983     984  # HT   OT  
+     947      49     983     985  # HT   OT  
+     948      49     986     987  # HT   OT  
+     949      49     986     988  # HT   OT  
+     950      49     989     990  # HT   OT  
+     951      49     989     991  # HT   OT  
+     952      49     992     993  # HT   OT  
+     953      49     992     994  # HT   OT  
+     954      49     996     997  # HT   OT  
+     955      49     996     998  # HT   OT  
+     956      49     999    1000  # HT   OT  
+     957      49     999    1001  # HT   OT  
+     958      49    1002    1003  # HT   OT  
+     959      49    1002    1004  # HT   OT  
+     960      49    1005    1006  # HT   OT  
+     961      49    1005    1007  # HT   OT  
+     962      49    1008    1009  # HT   OT  
+     963      49    1008    1010  # HT   OT  
+     964      49    1011    1012  # HT   OT  
+     965      49    1011    1013  # HT   OT  
+     966      49    1014    1015  # HT   OT  
+     967      49    1014    1016  # HT   OT  
+     968      49    1017    1018  # HT   OT  
+     969      49    1017    1019  # HT   OT  
+     970      49    1020    1021  # HT   OT  
+     971      49    1020    1022  # HT   OT  
+     972      49    1023    1024  # HT   OT  
+     973      49    1023    1025  # HT   OT  
+     974      49    1026    1027  # HT   OT  
+     975      49    1026    1028  # HT   OT  
+     976      49    1029    1030  # HT   OT  
+     977      49    1029    1031  # HT   OT  
+     978      49    1032    1033  # HT   OT  
+     979      49    1032    1034  # HT   OT  
+     980      49    1035    1036  # HT   OT  
+     981      49    1035    1037  # HT   OT  
+     982      49    1038    1039  # HT   OT  
+     983      49    1038    1040  # HT   OT  
+     984      49    1041    1042  # HT   OT  
+     985      49    1041    1043  # HT   OT  
+     986      49    1044    1045  # HT   OT  
+     987      49    1044    1046  # HT   OT  
+     988      49    1047    1048  # HT   OT  
+     989      49    1047    1049  # HT   OT  
+     990      49    1050    1051  # HT   OT  
+     991      49    1050    1052  # HT   OT  
+     992      49    1053    1054  # HT   OT  
+     993      49    1053    1055  # HT   OT  
+     994      49    1056    1057  # HT   OT  
+     995      49    1056    1058  # HT   OT  
+     996      49    1059    1060  # HT   OT  
+     997      49    1059    1061  # HT   OT  
+     998      49    1062    1063  # HT   OT  
+     999      49    1062    1064  # HT   OT  
+    1000      49    1065    1066  # HT   OT  
+    1001      49    1065    1067  # HT   OT  
+    1002      49    1068    1069  # HT   OT  
+    1003      49    1068    1070  # HT   OT  
+    1004      49    1071    1072  # HT   OT  
+    1005      49    1071    1073  # HT   OT  
+    1006      49    1074    1075  # HT   OT  
+    1007      49    1074    1076  # HT   OT  
+    1008      49    1077    1078  # HT   OT  
+    1009      49    1077    1079  # HT   OT  
+    1010      49    1080    1081  # HT   OT  
+    1011      49    1080    1082  # HT   OT  
+    1012      49    1083    1084  # HT   OT  
+    1013      49    1083    1085  # HT   OT  
+    1014      49    1086    1087  # HT   OT  
+    1015      49    1086    1088  # HT   OT  
+    1016      49    1089    1090  # HT   OT  
+    1017      49    1089    1091  # HT   OT  
+    1018      49    1092    1093  # HT   OT  
+    1019      49    1092    1094  # HT   OT  
+    1020      49    1095    1096  # HT   OT  
+    1021      49    1095    1097  # HT   OT  
+    1022      49    1098    1099  # HT   OT  
+    1023      49    1098    1100  # HT   OT  
+    1024      49    1101    1102  # HT   OT  
+    1025      49    1101    1103  # HT   OT  
+    1026      49    1104    1105  # HT   OT  
+    1027      49    1104    1106  # HT   OT  
+    1028      49    1107    1108  # HT   OT  
+    1029      49    1107    1109  # HT   OT  
+    1030      49    1110    1111  # HT   OT  
+    1031      49    1110    1112  # HT   OT  
+    1032      49    1113    1114  # HT   OT  
+    1033      49    1113    1115  # HT   OT  
+    1034      49    1116    1117  # HT   OT  
+    1035      49    1116    1118  # HT   OT  
+    1036      49    1119    1120  # HT   OT  
+    1037      49    1119    1121  # HT   OT  
+    1038      49    1122    1123  # HT   OT  
+    1039      49    1122    1124  # HT   OT  
+    1040      49    1125    1126  # HT   OT  
+    1041      49    1125    1127  # HT   OT  
+    1042      49    1128    1129  # HT   OT  
+    1043      49    1128    1130  # HT   OT  
+    1044      49    1131    1132  # HT   OT  
+    1045      49    1131    1133  # HT   OT  
+    1046      49    1134    1135  # HT   OT  
+    1047      49    1134    1136  # HT   OT  
+    1048      49    1137    1138  # HT   OT  
+    1049      49    1137    1139  # HT   OT  
+    1050      49    1140    1141  # HT   OT  
+    1051      49    1140    1142  # HT   OT  
+    1052      49    1143    1144  # HT   OT  
+    1053      49    1143    1145  # HT   OT  
+    1054      49    1146    1147  # HT   OT  
+    1055      49    1146    1148  # HT   OT  
+    1056      49    1149    1150  # HT   OT  
+    1057      49    1149    1151  # HT   OT  
+    1058      49    1152    1153  # HT   OT  
+    1059      49    1152    1154  # HT   OT  
+    1060      49    1155    1156  # HT   OT  
+    1061      49    1155    1157  # HT   OT  
+    1062      49    1158    1159  # HT   OT  
+    1063      49    1158    1160  # HT   OT  
+    1064      49    1161    1162  # HT   OT  
+    1065      49    1161    1163  # HT   OT  
+    1066      49    1164    1165  # HT   OT  
+    1067      49    1164    1166  # HT   OT  
+    1068      49    1167    1168  # HT   OT  
+    1069      49    1167    1169  # HT   OT  
+    1070      49    1170    1171  # HT   OT  
+    1071      49    1170    1172  # HT   OT  
+    1072      49    1173    1174  # HT   OT  
+    1073      49    1173    1175  # HT   OT  
+    1074      49    1176    1177  # HT   OT  
+    1075      49    1176    1178  # HT   OT  
+    1076      49    1179    1180  # HT   OT  
+    1077      49    1179    1181  # HT   OT  
+    1078      49    1182    1183  # HT   OT  
+    1079      49    1182    1184  # HT   OT  
+    1080      49    1185    1186  # HT   OT  
+    1081      49    1185    1187  # HT   OT  
+    1082      49    1188    1189  # HT   OT  
+    1083      49    1188    1190  # HT   OT  
+    1084      49    1191    1192  # HT   OT  
+    1085      49    1191    1193  # HT   OT  
+    1086      49    1194    1195  # HT   OT  
+    1087      49    1194    1196  # HT   OT  
+    1088      49    1197    1198  # HT   OT  
+    1089      49    1197    1199  # HT   OT  
+    1090      49    1200    1201  # HT   OT  
+    1091      49    1200    1202  # HT   OT  
+    1092      49    1203    1204  # HT   OT  
+    1093      49    1203    1205  # HT   OT  
+    1094      49    1206    1207  # HT   OT  
+    1095      49    1206    1208  # HT   OT  
+    1096      49    1209    1210  # HT   OT  
+    1097      49    1209    1211  # HT   OT  
+    1098      49    1212    1213  # HT   OT  
+    1099      49    1212    1214  # HT   OT  
+    1100      49    1215    1216  # HT   OT  
+    1101      49    1215    1217  # HT   OT  
+    1102      49    1218    1219  # HT   OT  
+    1103      49    1218    1220  # HT   OT  
+    1104      49    1221    1222  # HT   OT  
+    1105      49    1221    1223  # HT   OT  
+    1106      49    1224    1225  # HT   OT  
+    1107      49    1224    1226  # HT   OT  
+    1108      49    1227    1228  # HT   OT  
+    1109      49    1227    1229  # HT   OT  
+    1110      49    1230    1231  # HT   OT  
+    1111      49    1230    1232  # HT   OT  
+    1112      49    1233    1234  # HT   OT  
+    1113      49    1233    1235  # HT   OT  
+    1114      49    1236    1237  # HT   OT  
+    1115      49    1236    1238  # HT   OT  
+    1116      49    1239    1240  # HT   OT  
+    1117      49    1239    1241  # HT   OT  
+    1118      49    1242    1243  # HT   OT  
+    1119      49    1242    1244  # HT   OT  
+    1120      49    1245    1246  # HT   OT  
+    1121      49    1245    1247  # HT   OT  
+    1122      49    1248    1249  # HT   OT  
+    1123      49    1248    1250  # HT   OT  
+    1124      49    1251    1252  # HT   OT  
+    1125      49    1251    1253  # HT   OT  
+    1126      49    1254    1255  # HT   OT  
+    1127      49    1254    1256  # HT   OT  
+    1128      49    1257    1258  # HT   OT  
+    1129      49    1257    1259  # HT   OT  
+    1130      49    1260    1261  # HT   OT  
+    1131      49    1260    1262  # HT   OT  
+    1132      49    1263    1264  # HT   OT  
+    1133      49    1263    1265  # HT   OT  
+    1134      49    1266    1267  # HT   OT  
+    1135      49    1266    1268  # HT   OT  
+    1136      49    1269    1270  # HT   OT  
+    1137      49    1269    1271  # HT   OT  
+    1138      49    1272    1273  # HT   OT  
+    1139      49    1272    1274  # HT   OT  
+    1140      49    1275    1276  # HT   OT  
+    1141      49    1275    1277  # HT   OT  
+    1142      49    1278    1279  # HT   OT  
+    1143      49    1278    1280  # HT   OT  
+    1144      49    1281    1282  # HT   OT  
+    1145      49    1281    1283  # HT   OT  
+    1146      49    1284    1285  # HT   OT  
+    1147      49    1284    1286  # HT   OT  
+    1148      49    1287    1288  # HT   OT  
+    1149      49    1287    1289  # HT   OT  
+    1150      49    1290    1291  # HT   OT  
+    1151      49    1290    1292  # HT   OT  
+    1152      49    1293    1294  # HT   OT  
+    1153      49    1293    1295  # HT   OT  
+    1154      49    1296    1297  # HT   OT  
+    1155      49    1296    1298  # HT   OT  
+    1156      49    1299    1300  # HT   OT  
+    1157      49    1299    1301  # HT   OT  
+    1158      49    1302    1303  # HT   OT  
+    1159      49    1302    1304  # HT   OT  
+    1160      49    1305    1306  # HT   OT  
+    1161      49    1305    1307  # HT   OT  
+    1162      49    1308    1309  # HT   OT  
+    1163      49    1308    1310  # HT   OT  
+    1164      49    1311    1312  # HT   OT  
+    1165      49    1311    1313  # HT   OT  
+    1166      49    1314    1315  # HT   OT  
+    1167      49    1314    1316  # HT   OT  
+    1168      49    1317    1318  # HT   OT  
+    1169      49    1317    1319  # HT   OT  
+    1170      49    1320    1321  # HT   OT  
+    1171      49    1320    1322  # HT   OT  
+    1172      49    1323    1324  # HT   OT  
+    1173      49    1323    1325  # HT   OT  
+    1174      49    1326    1327  # HT   OT  
+    1175      49    1326    1328  # HT   OT  
+    1176      49    1329    1330  # HT   OT  
+    1177      49    1329    1331  # HT   OT  
+    1178      49    1332    1333  # HT   OT  
+    1179      49    1332    1334  # HT   OT  
+    1180      49    1335    1336  # HT   OT  
+    1181      49    1335    1337  # HT   OT  
+    1182      49    1338    1339  # HT   OT  
+    1183      49    1338    1340  # HT   OT  
+    1184      49    1341    1342  # HT   OT  
+    1185      49    1341    1343  # HT   OT  
+    1186      49    1344    1345  # HT   OT  
+    1187      49    1344    1346  # HT   OT  
+    1188      49    1347    1348  # HT   OT  
+    1189      49    1347    1349  # HT   OT  
+    1190      49    1350    1351  # HT   OT  
+    1191      49    1350    1352  # HT   OT  
+    1192      49    1353    1354  # HT   OT  
+    1193      49    1353    1355  # HT   OT  
+    1194      49    1356    1357  # HT   OT  
+    1195      49    1356    1358  # HT   OT  
+    1196      49    1359    1360  # HT   OT  
+    1197      49    1359    1361  # HT   OT  
+    1198      49    1362    1363  # HT   OT  
+    1199      49    1362    1364  # HT   OT  
+    1200      49    1365    1366  # HT   OT  
+    1201      49    1365    1367  # HT   OT  
+    1202      49    1368    1369  # HT   OT  
+    1203      49    1368    1370  # HT   OT  
+    1204      49    1371    1372  # HT   OT  
+    1205      49    1371    1373  # HT   OT  
+    1206      49    1374    1375  # HT   OT  
+    1207      49    1374    1376  # HT   OT  
+    1208      49    1377    1378  # HT   OT  
+    1209      49    1377    1379  # HT   OT  
+    1210      49    1380    1381  # HT   OT  
+    1211      49    1380    1382  # HT   OT  
+    1212      49    1383    1384  # HT   OT  
+    1213      49    1383    1385  # HT   OT  
+    1214      49    1386    1387  # HT   OT  
+    1215      49    1386    1388  # HT   OT  
+    1216      49    1389    1390  # HT   OT  
+    1217      49    1389    1391  # HT   OT  
+    1218      49    1392    1393  # HT   OT  
+    1219      49    1392    1394  # HT   OT  
+    1220      49    1395    1396  # HT   OT  
+    1221      49    1395    1397  # HT   OT  
+    1222      49    1398    1399  # HT   OT  
+    1223      49    1398    1400  # HT   OT  
+    1224      49    1401    1402  # HT   OT  
+    1225      49    1401    1403  # HT   OT  
+    1226      49    1404    1405  # HT   OT  
+    1227      49    1404    1406  # HT   OT  
+    1228      49    1407    1408  # HT   OT  
+    1229      49    1407    1409  # HT   OT  
+    1230      49    1410    1411  # HT   OT  
+    1231      49    1410    1412  # HT   OT  
+    1232      49    1413    1414  # HT   OT  
+    1233      49    1413    1415  # HT   OT  
+    1234      49    1416    1417  # HT   OT  
+    1235      49    1416    1418  # HT   OT  
+    1236      49    1419    1420  # HT   OT  
+    1237      49    1419    1421  # HT   OT  
+    1238      49    1422    1423  # HT   OT  
+    1239      49    1422    1424  # HT   OT  
+    1240      49    1425    1426  # HT   OT  
+    1241      49    1425    1427  # HT   OT  
+    1242      49    1428    1429  # HT   OT  
+    1243      49    1428    1430  # HT   OT  
+    1244      49    1431    1432  # HT   OT  
+    1245      49    1431    1433  # HT   OT  
+    1246      49    1435    1436  # HT   OT  
+    1247      49    1435    1437  # HT   OT  
+    1248      49    1438    1439  # HT   OT  
+    1249      49    1438    1440  # HT   OT  
+    1250      49    1441    1442  # HT   OT  
+    1251      49    1441    1443  # HT   OT  
+    1252      49    1444    1445  # HT   OT  
+    1253      49    1444    1446  # HT   OT  
+    1254      49    1447    1448  # HT   OT  
+    1255      49    1447    1449  # HT   OT  
+    1256      49    1450    1451  # HT   OT  
+    1257      49    1450    1452  # HT   OT  
+    1258      49    1453    1454  # HT   OT  
+    1259      49    1453    1455  # HT   OT  
+    1260      49    1456    1457  # HT   OT  
+    1261      49    1456    1458  # HT   OT  
+    1262      49    1459    1460  # HT   OT  
+    1263      49    1459    1461  # HT   OT  
+    1264      49    1462    1463  # HT   OT  
+    1265      49    1462    1464  # HT   OT  
+    1266      49    1465    1466  # HT   OT  
+    1267      49    1465    1467  # HT   OT  
+    1268      49    1468    1469  # HT   OT  
+    1269      49    1468    1470  # HT   OT  
+    1270      49    1471    1472  # HT   OT  
+    1271      49    1471    1473  # HT   OT  
+    1272      49    1474    1475  # HT   OT  
+    1273      49    1474    1476  # HT   OT  
+    1274      49    1477    1478  # HT   OT  
+    1275      49    1477    1479  # HT   OT  
+    1276      49    1480    1481  # HT   OT  
+    1277      49    1480    1482  # HT   OT  
+    1278      49    1483    1484  # HT   OT  
+    1279      49    1483    1485  # HT   OT  
+    1280      49    1486    1487  # HT   OT  
+    1281      49    1486    1488  # HT   OT  
+    1282      49    1489    1490  # HT   OT  
+    1283      49    1489    1491  # HT   OT  
+    1284      49    1492    1493  # HT   OT  
+    1285      49    1492    1494  # HT   OT  
+    1286      49    1495    1496  # HT   OT  
+    1287      49    1495    1497  # HT   OT  
+    1288      49    1498    1499  # HT   OT  
+    1289      49    1498    1500  # HT   OT  
+    1290      49    1501    1502  # HT   OT  
+    1291      49    1501    1503  # HT   OT  
+    1292      49    1504    1505  # HT   OT  
+    1293      49    1504    1506  # HT   OT  
+    1294      49    1507    1508  # HT   OT  
+    1295      49    1507    1509  # HT   OT  
+    1296      49    1510    1511  # HT   OT  
+    1297      49    1510    1512  # HT   OT  
+    1298      49    1513    1514  # HT   OT  
+    1299      49    1513    1515  # HT   OT  
+    1300      49    1516    1517  # HT   OT  
+    1301      49    1516    1518  # HT   OT  
+    1302      49    1519    1520  # HT   OT  
+    1303      49    1519    1521  # HT   OT  
+    1304      49    1522    1523  # HT   OT  
+    1305      49    1522    1524  # HT   OT  
+    1306      49    1525    1526  # HT   OT  
+    1307      49    1525    1527  # HT   OT  
+    1308      49    1528    1529  # HT   OT  
+    1309      49    1528    1530  # HT   OT  
+    1310      49    1531    1532  # HT   OT  
+    1311      49    1531    1533  # HT   OT  
+    1312      49    1534    1535  # HT   OT  
+    1313      49    1534    1536  # HT   OT  
+    1314      49    1537    1538  # HT   OT  
+    1315      49    1537    1539  # HT   OT  
+    1316      49    1540    1541  # HT   OT  
+    1317      49    1540    1542  # HT   OT  
+    1318      49    1543    1544  # HT   OT  
+    1319      49    1543    1545  # HT   OT  
+    1320      49    1546    1547  # HT   OT  
+    1321      49    1546    1548  # HT   OT  
+    1322      49    1549    1550  # HT   OT  
+    1323      49    1549    1551  # HT   OT  
+    1324      49    1552    1553  # HT   OT  
+    1325      49    1552    1554  # HT   OT  
+    1326      49    1555    1556  # HT   OT  
+    1327      49    1555    1557  # HT   OT  
+    1328      49    1558    1559  # HT   OT  
+    1329      49    1558    1560  # HT   OT  
+    1330      49    1561    1562  # HT   OT  
+    1331      49    1561    1563  # HT   OT  
+    1332      49    1564    1565  # HT   OT  
+    1333      49    1564    1566  # HT   OT  
+    1334      49    1567    1568  # HT   OT  
+    1335      49    1567    1569  # HT   OT  
+    1336      49    1570    1571  # HT   OT  
+    1337      49    1570    1572  # HT   OT  
+    1338      49    1573    1574  # HT   OT  
+    1339      49    1573    1575  # HT   OT  
+    1340      49    1576    1577  # HT   OT  
+    1341      49    1576    1578  # HT   OT  
+    1342      49    1579    1580  # HT   OT  
+    1343      49    1579    1581  # HT   OT  
+    1344      49    1582    1583  # HT   OT  
+    1345      49    1582    1584  # HT   OT  
+    1346      49    1585    1586  # HT   OT  
+    1347      49    1585    1587  # HT   OT  
+    1348      49    1588    1589  # HT   OT  
+    1349      49    1588    1590  # HT   OT  
+    1350      49    1591    1592  # HT   OT  
+    1351      49    1591    1593  # HT   OT  
+    1352      49    1594    1595  # HT   OT  
+    1353      49    1594    1596  # HT   OT  
+    1354      49    1597    1598  # HT   OT  
+    1355      49    1597    1599  # HT   OT  
+    1356      49    1600    1601  # HT   OT  
+    1357      49    1600    1602  # HT   OT  
+    1358      49    1603    1604  # HT   OT  
+    1359      49    1603    1605  # HT   OT  
+    1360      49    1606    1607  # HT   OT  
+    1361      49    1606    1608  # HT   OT  
+    1362      49    1609    1610  # HT   OT  
+    1363      49    1609    1611  # HT   OT  
+    1364      49    1612    1613  # HT   OT  
+    1365      49    1612    1614  # HT   OT  
+    1366      49    1615    1616  # HT   OT  
+    1367      49    1615    1617  # HT   OT  
+    1368      49    1618    1619  # HT   OT  
+    1369      49    1618    1620  # HT   OT  
+    1370      49    1621    1622  # HT   OT  
+    1371      49    1621    1623  # HT   OT  
+    1372      49    1624    1625  # HT   OT  
+    1373      49    1624    1626  # HT   OT  
+    1374      49    1627    1628  # HT   OT  
+    1375      49    1627    1629  # HT   OT  
+    1376      49    1630    1631  # HT   OT  
+    1377      49    1630    1632  # HT   OT  
+    1378      49    1633    1634  # HT   OT  
+    1379      49    1633    1635  # HT   OT  
+    1380      49    1636    1637  # HT   OT  
+    1381      49    1636    1638  # HT   OT  
+    1382      49    1639    1640  # HT   OT  
+    1383      49    1639    1641  # HT   OT  
+    1384      49    1642    1643  # HT   OT  
+    1385      49    1642    1644  # HT   OT  
+    1386      49    1645    1646  # HT   OT  
+    1387      49    1645    1647  # HT   OT  
+    1388      49    1648    1649  # HT   OT  
+    1389      49    1648    1650  # HT   OT  
+    1390      49    1651    1652  # HT   OT  
+    1391      49    1651    1653  # HT   OT  
+    1392      49    1654    1655  # HT   OT  
+    1393      49    1654    1656  # HT   OT  
+    1394      49    1657    1658  # HT   OT  
+    1395      49    1657    1659  # HT   OT  
+    1396      49    1660    1661  # HT   OT  
+    1397      49    1660    1662  # HT   OT  
+    1398      49    1663    1664  # HT   OT  
+    1399      49    1663    1665  # HT   OT  
+    1400      49    1666    1667  # HT   OT  
+    1401      49    1666    1668  # HT   OT  
+    1402      49    1669    1670  # HT   OT  
+    1403      49    1669    1671  # HT   OT  
+    1404      49    1672    1673  # HT   OT  
+    1405      49    1672    1674  # HT   OT  
+    1406      49    1675    1676  # HT   OT  
+    1407      49    1675    1677  # HT   OT  
+    1408      49    1678    1679  # HT   OT  
+    1409      49    1678    1680  # HT   OT  
+    1410      49    1681    1682  # HT   OT  
+    1411      49    1681    1683  # HT   OT  
+    1412      49    1684    1685  # HT   OT  
+    1413      49    1684    1686  # HT   OT  
+    1414      49    1687    1688  # HT   OT  
+    1415      49    1687    1689  # HT   OT  
+    1416      49    1690    1691  # HT   OT  
+    1417      49    1690    1692  # HT   OT  
+    1418      49    1693    1694  # HT   OT  
+    1419      49    1693    1695  # HT   OT  
+    1420      49    1696    1697  # HT   OT  
+    1421      49    1696    1698  # HT   OT  
+    1422      49    1699    1700  # HT   OT  
+    1423      49    1699    1701  # HT   OT  
+    1424      49    1702    1703  # HT   OT  
+    1425      49    1702    1704  # HT   OT  
+    1426      49    1705    1706  # HT   OT  
+    1427      49    1705    1707  # HT   OT  
+    1428      49    1708    1709  # HT   OT  
+    1429      49    1708    1710  # HT   OT  
+    1430      49    1711    1712  # HT   OT  
+    1431      49    1711    1713  # HT   OT  
+    1432      49    1714    1715  # HT   OT  
+    1433      49    1714    1716  # HT   OT  
+    1434      49    1717    1718  # HT   OT  
+    1435      49    1717    1719  # HT   OT  
+    1436      49    1720    1721  # HT   OT  
+    1437      49    1720    1722  # HT   OT  
+    1438      49    1723    1724  # HT   OT  
+    1439      49    1723    1725  # HT   OT  
+    1440      49    1726    1727  # HT   OT  
+    1441      49    1726    1728  # HT   OT  
+    1442      49    1729    1730  # HT   OT  
+    1443      49    1729    1731  # HT   OT  
+    1444      49    1732    1733  # HT   OT  
+    1445      49    1732    1734  # HT   OT  
+    1446      49    1735    1736  # HT   OT  
+    1447      49    1735    1737  # HT   OT  
+    1448      49    1738    1739  # HT   OT  
+    1449      49    1738    1740  # HT   OT  
+    1450      49    1741    1742  # HT   OT  
+    1451      49    1741    1743  # HT   OT  
+    1452      49    1744    1745  # HT   OT  
+    1453      49    1744    1746  # HT   OT  
+    1454      49    1747    1748  # HT   OT  
+    1455      49    1747    1749  # HT   OT  
+    1456      49    1750    1751  # HT   OT  
+    1457      49    1750    1752  # HT   OT  
+    1458      49    1753    1754  # HT   OT  
+    1459      49    1753    1755  # HT   OT  
+    1460      49    1756    1757  # HT   OT  
+    1461      49    1756    1758  # HT   OT  
+    1462      49    1759    1760  # HT   OT  
+    1463      49    1759    1761  # HT   OT  
+    1464      49    1762    1763  # HT   OT  
+    1465      49    1762    1764  # HT   OT  
+    1466      49    1765    1766  # HT   OT  
+    1467      49    1765    1767  # HT   OT  
+    1468      49    1768    1769  # HT   OT  
+    1469      49    1768    1770  # HT   OT  
+    1470      49    1771    1772  # HT   OT  
+    1471      49    1771    1773  # HT   OT  
+    1472      49    1774    1775  # HT   OT  
+    1473      49    1774    1776  # HT   OT  
+    1474      49    1777    1778  # HT   OT  
+    1475      49    1777    1779  # HT   OT  
+    1476      49    1780    1781  # HT   OT  
+    1477      49    1780    1782  # HT   OT  
+    1478      49    1783    1784  # HT   OT  
+    1479      49    1783    1785  # HT   OT  
+    1480      49    1786    1787  # HT   OT  
+    1481      49    1786    1788  # HT   OT  
+    1482      49    1789    1790  # HT   OT  
+    1483      49    1789    1791  # HT   OT  
+    1484      49    1792    1793  # HT   OT  
+    1485      49    1792    1794  # HT   OT  
+    1486      49    1795    1796  # HT   OT  
+    1487      49    1795    1797  # HT   OT  
+    1488      49    1798    1799  # HT   OT  
+    1489      49    1798    1800  # HT   OT  
+    1490      49    1801    1802  # HT   OT  
+    1491      49    1801    1803  # HT   OT  
+    1492      49    1805    1806  # HT   OT  
+    1493      49    1805    1807  # HT   OT  
+    1494      49    1808    1809  # HT   OT  
+    1495      49    1808    1810  # HT   OT  
+    1496      49    1811    1812  # HT   OT  
+    1497      49    1811    1813  # HT   OT  
+    1498      49    1814    1815  # HT   OT  
+    1499      49    1814    1816  # HT   OT  
+    1500      49    1817    1818  # HT   OT  
+    1501      49    1817    1819  # HT   OT  
+    1502      49    1820    1821  # HT   OT  
+    1503      49    1820    1822  # HT   OT  
+    1504      49    1823    1824  # HT   OT  
+    1505      49    1823    1825  # HT   OT  
+    1506      49    1826    1827  # HT   OT  
+    1507      49    1826    1828  # HT   OT  
+    1508      49    1829    1830  # HT   OT  
+    1509      49    1829    1831  # HT   OT  
+    1510      49    1832    1833  # HT   OT  
+    1511      49    1832    1834  # HT   OT  
+    1512      49    1835    1836  # HT   OT  
+    1513      49    1835    1837  # HT   OT  
+    1514      49    1838    1839  # HT   OT  
+    1515      49    1838    1840  # HT   OT  
+    1516      49    1841    1842  # HT   OT  
+    1517      49    1841    1843  # HT   OT  
+    1518      49    1844    1845  # HT   OT  
+    1519      49    1844    1846  # HT   OT  
+    1520      49    1847    1848  # HT   OT  
+    1521      49    1847    1849  # HT   OT  
+    1522      49    1850    1851  # HT   OT  
+    1523      49    1850    1852  # HT   OT  
+    1524      49    1853    1854  # HT   OT  
+    1525      49    1853    1855  # HT   OT  
+    1526      49    1856    1857  # HT   OT  
+    1527      49    1856    1858  # HT   OT  
+    1528      49    1859    1860  # HT   OT  
+    1529      49    1859    1861  # HT   OT  
+    1530      49    1862    1863  # HT   OT  
+    1531      49    1862    1864  # HT   OT  
+    1532      49    1865    1866  # HT   OT  
+    1533      49    1865    1867  # HT   OT  
+    1534      49    1868    1869  # HT   OT  
+    1535      49    1868    1870  # HT   OT  
+    1536      49    1871    1872  # HT   OT  
+    1537      49    1871    1873  # HT   OT  
+    1538      49    1874    1875  # HT   OT  
+    1539      49    1874    1876  # HT   OT  
+    1540      49    1877    1878  # HT   OT  
+    1541      49    1877    1879  # HT   OT  
+    1542      49    1880    1881  # HT   OT  
+    1543      49    1880    1882  # HT   OT  
+    1544      49    1883    1884  # HT   OT  
+    1545      49    1883    1885  # HT   OT  
+    1546      49    1886    1887  # HT   OT  
+    1547      49    1886    1888  # HT   OT  
+    1548      49    1889    1890  # HT   OT  
+    1549      49    1889    1891  # HT   OT  
+    1550      49    1892    1893  # HT   OT  
+    1551      49    1892    1894  # HT   OT  
+    1552      49    1895    1896  # HT   OT  
+    1553      49    1895    1897  # HT   OT  
+    1554      49    1898    1899  # HT   OT  
+    1555      49    1898    1900  # HT   OT  
+    1556      49    1901    1902  # HT   OT  
+    1557      49    1901    1903  # HT   OT  
+    1558      49    1904    1905  # HT   OT  
+    1559      49    1904    1906  # HT   OT  
+    1560      49    1907    1908  # HT   OT  
+    1561      49    1907    1909  # HT   OT  
+    1562      49    1910    1911  # HT   OT  
+    1563      49    1910    1912  # HT   OT  
+    1564      49    1913    1914  # HT   OT  
+    1565      49    1913    1915  # HT   OT  
+    1566      49    1916    1917  # HT   OT  
+    1567      49    1916    1918  # HT   OT  
+    1568      49    1919    1920  # HT   OT  
+    1569      49    1919    1921  # HT   OT  
+    1570      49    1922    1923  # HT   OT  
+    1571      49    1922    1924  # HT   OT  
+    1572      49    1925    1926  # HT   OT  
+    1573      49    1925    1927  # HT   OT  
+    1574      49    1928    1929  # HT   OT  
+    1575      49    1928    1930  # HT   OT  
+    1576      49    1931    1932  # HT   OT  
+    1577      49    1931    1933  # HT   OT  
+    1578      49    1934    1935  # HT   OT  
+    1579      49    1934    1936  # HT   OT  
+    1580      49    1937    1938  # HT   OT  
+    1581      49    1937    1939  # HT   OT  
+    1582      49    1940    1941  # HT   OT  
+    1583      49    1940    1942  # HT   OT  
+    1584      49    1943    1944  # HT   OT  
+    1585      49    1943    1945  # HT   OT  
+    1586      49    1946    1947  # HT   OT  
+    1587      49    1946    1948  # HT   OT  
+    1588      49    1949    1950  # HT   OT  
+    1589      49    1949    1951  # HT   OT  
+    1590      49    1952    1953  # HT   OT  
+    1591      49    1952    1954  # HT   OT  
+    1592      49    1955    1956  # HT   OT  
+    1593      49    1955    1957  # HT   OT  
+    1594      49    1958    1959  # HT   OT  
+    1595      49    1958    1960  # HT   OT  
+    1596      49    1961    1962  # HT   OT  
+    1597      49    1961    1963  # HT   OT  
+    1598      49    1964    1965  # HT   OT  
+    1599      49    1964    1966  # HT   OT  
+    1600      49    1967    1968  # HT   OT  
+    1601      49    1967    1969  # HT   OT  
+    1602      49    1970    1971  # HT   OT  
+    1603      49    1970    1972  # HT   OT  
+    1604      49    1973    1974  # HT   OT  
+    1605      49    1973    1975  # HT   OT  
+    1606      49    1976    1977  # HT   OT  
+    1607      49    1976    1978  # HT   OT  
+    1608      49    1979    1980  # HT   OT  
+    1609      49    1979    1981  # HT   OT  
+    1610      49    1982    1983  # HT   OT  
+    1611      49    1982    1984  # HT   OT  
+    1612      49    1985    1986  # HT   OT  
+    1613      49    1985    1987  # HT   OT  
+    1614      49    1988    1989  # HT   OT  
+    1615      49    1988    1990  # HT   OT  
+    1616      49    1991    1992  # HT   OT  
+    1617      49    1991    1993  # HT   OT  
+    1618      49    1994    1995  # HT   OT  
+    1619      49    1994    1996  # HT   OT  
+    1620      49    1997    1998  # HT   OT  
+    1621      49    1997    1999  # HT   OT  
+    1622      49    2000    2001  # HT   OT  
+    1623      49    2000    2002  # HT   OT  
+    1624      49    2003    2004  # HT   OT  
+    1625      49    2003    2005  # HT   OT  
+    1626      49    2006    2007  # HT   OT  
+    1627      49    2006    2008  # HT   OT  
+    1628      49    2009    2010  # HT   OT  
+    1629      49    2009    2011  # HT   OT  
+    1630      49    2012    2013  # HT   OT  
+    1631      49    2012    2014  # HT   OT  
+    1632      49    2015    2016  # HT   OT  
+    1633      49    2015    2017  # HT   OT  
+    1634      49    2018    2019  # HT   OT  
+    1635      49    2018    2020  # HT   OT  
+    1636      49    2021    2022  # HT   OT  
+    1637      49    2021    2023  # HT   OT  
+    1638      49    2024    2025  # HT   OT  
+    1639      49    2024    2026  # HT   OT  
+    1640      49    2027    2028  # HT   OT  
+    1641      49    2027    2029  # HT   OT  
+    1642      49    2030    2031  # HT   OT  
+    1643      49    2030    2032  # HT   OT  
+    1644      49    2033    2034  # HT   OT  
+    1645      49    2033    2035  # HT   OT  
+    1646      49    2036    2037  # HT   OT  
+    1647      49    2036    2038  # HT   OT  
+    1648      49    2039    2040  # HT   OT  
+    1649      49    2039    2041  # HT   OT  
+    1650      49    2042    2043  # HT   OT  
+    1651      49    2042    2044  # HT   OT  
+    1652      49    2045    2046  # HT   OT  
+    1653      49    2045    2047  # HT   OT  
+    1654      49    2048    2049  # HT   OT  
+    1655      49    2048    2050  # HT   OT  
+    1656      49    2051    2052  # HT   OT  
+    1657      49    2051    2053  # HT   OT  
+    1658      49    2054    2055  # HT   OT  
+    1659      49    2054    2056  # HT   OT  
+    1660      49    2057    2058  # HT   OT  
+    1661      49    2057    2059  # HT   OT  
+    1662      49    2060    2061  # HT   OT  
+    1663      49    2060    2062  # HT   OT  
+    1664      49    2063    2064  # HT   OT  
+    1665      49    2063    2065  # HT   OT  
+    1666      49    2066    2067  # HT   OT  
+    1667      49    2066    2068  # HT   OT  
+    1668      49    2069    2070  # HT   OT  
+    1669      49    2069    2071  # HT   OT  
+    1670      49    2072    2073  # HT   OT  
+    1671      49    2072    2074  # HT   OT  
+    1672      49    2075    2076  # HT   OT  
+    1673      49    2075    2077  # HT   OT  
+    1674      49    2078    2079  # HT   OT  
+    1675      49    2078    2080  # HT   OT  
+    1676      49    2081    2082  # HT   OT  
+    1677      49    2081    2083  # HT   OT  
+    1678      49    2084    2085  # HT   OT  
+    1679      49    2084    2086  # HT   OT  
+    1680      49    2087    2088  # HT   OT  
+    1681      49    2087    2089  # HT   OT  
+    1682      49    2090    2091  # HT   OT  
+    1683      49    2090    2092  # HT   OT  
+    1684      49    2093    2094  # HT   OT  
+    1685      49    2093    2095  # HT   OT  
+    1686      49    2096    2097  # HT   OT  
+    1687      49    2096    2098  # HT   OT  
+    1688      49    2099    2100  # HT   OT  
+    1689      49    2099    2101  # HT   OT  
+    1690      49    2102    2103  # HT   OT  
+    1691      49    2102    2104  # HT   OT  
+    1692      49    2105    2106  # HT   OT  
+    1693      49    2105    2107  # HT   OT  
+    1694      49    2108    2109  # HT   OT  
+    1695      49    2108    2110  # HT   OT  
+    1696      49    2111    2112  # HT   OT  
+    1697      49    2111    2113  # HT   OT  
+    1698      49    2114    2115  # HT   OT  
+    1699      49    2114    2116  # HT   OT  
+    1700      49    2117    2118  # HT   OT  
+    1701      49    2117    2119  # HT   OT  
+    1702      49    2120    2121  # HT   OT  
+    1703      49    2120    2122  # HT   OT  
+    1704      49    2123    2124  # HT   OT  
+    1705      49    2123    2125  # HT   OT  
+    1706      49    2126    2127  # HT   OT  
+    1707      49    2126    2128  # HT   OT  
+    1708      49    2129    2130  # HT   OT  
+    1709      49    2129    2131  # HT   OT  
+    1710      49    2132    2133  # HT   OT  
+    1711      49    2132    2134  # HT   OT  
+    1712      49    2135    2136  # HT   OT  
+    1713      49    2135    2137  # HT   OT  
+    1714      49    2138    2139  # HT   OT  
+    1715      49    2138    2140  # HT   OT  
+    1716      49    2141    2142  # HT   OT  
+    1717      49    2141    2143  # HT   OT  
+    1718      49    2144    2145  # HT   OT  
+    1719      49    2144    2146  # HT   OT  
+    1720      49    2147    2148  # HT   OT  
+    1721      49    2147    2149  # HT   OT  
+    1722      49    2150    2151  # HT   OT  
+    1723      49    2150    2152  # HT   OT  
+    1724      49    2153    2154  # HT   OT  
+    1725      49    2153    2155  # HT   OT  
+    1726      49    2156    2157  # HT   OT  
+    1727      49    2156    2158  # HT   OT  
+    1728      49    2159    2160  # HT   OT  
+    1729      49    2159    2161  # HT   OT  
+    1730      49    2162    2163  # HT   OT  
+    1731      49    2162    2164  # HT   OT  
+    1732      49    2165    2166  # HT   OT  
+    1733      49    2165    2167  # HT   OT  
+    1734      49    2168    2169  # HT   OT  
+    1735      49    2168    2170  # HT   OT  
+    1736      49    2171    2172  # HT   OT  
+    1737      49    2171    2173  # HT   OT  
+    1738      49    2174    2175  # HT   OT  
+    1739      49    2174    2176  # HT   OT  
+    1740      49    2177    2178  # HT   OT  
+    1741      49    2177    2179  # HT   OT  
+    1742      49    2180    2181  # HT   OT  
+    1743      49    2180    2182  # HT   OT  
+    1744      49    2183    2184  # HT   OT  
+    1745      49    2183    2185  # HT   OT  
+    1746      49    2186    2187  # HT   OT  
+    1747      49    2186    2188  # HT   OT  
+    1748      49    2189    2190  # HT   OT  
+    1749      49    2189    2191  # HT   OT  
+    1750      49    2192    2193  # HT   OT  
+    1751      49    2192    2194  # HT   OT  
+    1752      49    2195    2196  # HT   OT  
+    1753      49    2195    2197  # HT   OT  
+    1754      49    2198    2199  # HT   OT  
+    1755      49    2198    2200  # HT   OT  
+    1756      49    2201    2202  # HT   OT  
+    1757      49    2201    2203  # HT   OT  
+    1758      49    2204    2205  # HT   OT  
+    1759      49    2204    2206  # HT   OT  
+    1760      49    2207    2208  # HT   OT  
+    1761      49    2207    2209  # HT   OT  
+    1762      49    2210    2211  # HT   OT  
+    1763      49    2210    2212  # HT   OT  
+    1764      49    2213    2214  # HT   OT  
+    1765      49    2213    2215  # HT   OT  
+    1766      49    2216    2217  # HT   OT  
+    1767      49    2216    2218  # HT   OT  
+    1768      49    2219    2220  # HT   OT  
+    1769      49    2219    2221  # HT   OT  
+    1770      49    2222    2223  # HT   OT  
+    1771      49    2222    2224  # HT   OT  
+    1772      49    2225    2226  # HT   OT  
+    1773      49    2225    2227  # HT   OT  
+    1774      49    2228    2229  # HT   OT  
+    1775      49    2228    2230  # HT   OT  
+    1776      49    2231    2232  # HT   OT  
+    1777      49    2231    2233  # HT   OT  
+    1778      49    2234    2235  # HT   OT  
+    1779      49    2234    2236  # HT   OT  
+    1780      49    2237    2238  # HT   OT  
+    1781      49    2237    2239  # HT   OT  
+    1782      49    2240    2241  # HT   OT  
+    1783      49    2240    2242  # HT   OT  
+    1784      49    2243    2244  # HT   OT  
+    1785      49    2243    2245  # HT   OT  
+    1786      49    2246    2247  # HT   OT  
+    1787      49    2246    2248  # HT   OT  
+    1788      49    2249    2250  # HT   OT  
+    1789      49    2249    2251  # HT   OT  
+    1790      49    2252    2253  # HT   OT  
+    1791      49    2252    2254  # HT   OT  
+    1792      49    2255    2256  # HT   OT  
+    1793      49    2255    2257  # HT   OT  
+    1794      49    2258    2259  # HT   OT  
+    1795      49    2258    2260  # HT   OT  
+    1796      49    2261    2262  # HT   OT  
+    1797      49    2261    2263  # HT   OT  
+    1798      49    2264    2265  # HT   OT  
+    1799      49    2264    2266  # HT   OT  
+    1800      49    2267    2268  # HT   OT  
+    1801      49    2267    2269  # HT   OT  
+    1802      49    2270    2271  # HT   OT  
+    1803      49    2270    2272  # HT   OT  
+    1804      49    2273    2274  # HT   OT  
+    1805      49    2273    2275  # HT   OT  
+    1806      49    2276    2277  # HT   OT  
+    1807      49    2276    2278  # HT   OT  
+    1808      49    2279    2280  # HT   OT  
+    1809      49    2279    2281  # HT   OT  
+    1810      49    2282    2283  # HT   OT  
+    1811      49    2282    2284  # HT   OT  
+    1812      49    2285    2286  # HT   OT  
+    1813      49    2285    2287  # HT   OT  
+    1814      49    2288    2289  # HT   OT  
+    1815      49    2288    2290  # HT   OT  
+    1816      49    2291    2292  # HT   OT  
+    1817      49    2291    2293  # HT   OT  
+    1818      49    2294    2295  # HT   OT  
+    1819      49    2294    2296  # HT   OT  
+    1820      49    2297    2298  # HT   OT  
+    1821      49    2297    2299  # HT   OT  
+    1822      49    2300    2301  # HT   OT  
+    1823      49    2300    2302  # HT   OT  
+    1824      49    2303    2304  # HT   OT  
+    1825      49    2303    2305  # HT   OT  
+    1826      49    2306    2307  # HT   OT  
+    1827      49    2306    2308  # HT   OT  
+    1828      49    2309    2310  # HT   OT  
+    1829      49    2309    2311  # HT   OT  
+    1830      49    2312    2313  # HT   OT  
+    1831      49    2312    2314  # HT   OT  
+    1832      49    2315    2316  # HT   OT  
+    1833      49    2315    2317  # HT   OT  
+    1834      49    2318    2319  # HT   OT  
+    1835      49    2318    2320  # HT   OT  
+    1836      49    2321    2322  # HT   OT  
+    1837      49    2321    2323  # HT   OT  
+    1838      49    2324    2325  # HT   OT  
+    1839      49    2324    2326  # HT   OT  
+    1840      49    2327    2328  # HT   OT  
+    1841      49    2327    2329  # HT   OT  
+    1842      49    2330    2331  # HT   OT  
+    1843      49    2330    2332  # HT   OT  
+    1844      49    2333    2334  # HT   OT  
+    1845      49    2333    2335  # HT   OT  
+    1846      49    2336    2337  # HT   OT  
+    1847      49    2336    2338  # HT   OT  
+    1848      49    2339    2340  # HT   OT  
+    1849      49    2339    2341  # HT   OT  
+    1850      49    2342    2343  # HT   OT  
+    1851      49    2342    2344  # HT   OT  
+    1852      49    2345    2346  # HT   OT  
+    1853      49    2345    2347  # HT   OT  
+    1854      49    2348    2349  # HT   OT  
+    1855      49    2348    2350  # HT   OT  
+    1856      49    2351    2352  # HT   OT  
+    1857      49    2351    2353  # HT   OT  
+    1858      49    2354    2355  # HT   OT  
+    1859      49    2354    2356  # HT   OT  
+    1860      49    2357    2358  # HT   OT  
+    1861      49    2357    2359  # HT   OT  
+    1862      49    2360    2361  # HT   OT  
+    1863      49    2360    2362  # HT   OT  
+    1864      49    2363    2364  # HT   OT  
+    1865      49    2363    2365  # HT   OT  
+    1866      49    2366    2367  # HT   OT  
+    1867      49    2366    2368  # HT   OT  
+    1868      49    2369    2370  # HT   OT  
+    1869      49    2369    2371  # HT   OT  
+    1870      49    2372    2373  # HT   OT  
+    1871      49    2372    2374  # HT   OT  
+    1872      49    2375    2376  # HT   OT  
+    1873      49    2375    2377  # HT   OT  
+    1874      49    2378    2379  # HT   OT  
+    1875      49    2378    2380  # HT   OT  
+    1876      49    2381    2382  # HT   OT  
+    1877      49    2381    2383  # HT   OT  
+    1878      49    2384    2385  # HT   OT  
+    1879      49    2384    2386  # HT   OT  
+    1880      49    2387    2388  # HT   OT  
+    1881      49    2387    2389  # HT   OT  
+    1882      49    2390    2391  # HT   OT  
+    1883      49    2390    2392  # HT   OT  
+    1884      49    2393    2394  # HT   OT  
+    1885      49    2393    2395  # HT   OT  
+    1886      49    2396    2397  # HT   OT  
+    1887      49    2396    2398  # HT   OT  
+    1888      49    2399    2400  # HT   OT  
+    1889      49    2399    2401  # HT   OT  
+    1890      49    2402    2403  # HT   OT  
+    1891      49    2402    2404  # HT   OT  
+    1892      49    2405    2406  # HT   OT  
+    1893      49    2405    2407  # HT   OT  
+    1894      49    2408    2409  # HT   OT  
+    1895      49    2408    2410  # HT   OT  
+    1896      49    2411    2412  # HT   OT  
+    1897      49    2411    2413  # HT   OT  
+    1898      49    2414    2415  # HT   OT  
+    1899      49    2414    2416  # HT   OT  
+    1900      49    2417    2418  # HT   OT  
+    1901      49    2417    2419  # HT   OT  
+    1902      49    2420    2421  # HT   OT  
+    1903      49    2420    2422  # HT   OT  
+    1904      49    2423    2424  # HT   OT  
+    1905      49    2423    2425  # HT   OT  
+    1906      49    2426    2427  # HT   OT  
+    1907      49    2426    2428  # HT   OT  
+    1908      49    2429    2430  # HT   OT  
+    1909      49    2429    2431  # HT   OT  
+    1910      49    2432    2433  # HT   OT  
+    1911      49    2432    2434  # HT   OT  
+    1912      49    2435    2436  # HT   OT  
+    1913      49    2435    2437  # HT   OT  
+    1914      49    2438    2439  # HT   OT  
+    1915      49    2438    2440  # HT   OT  
+    1916      49    2441    2442  # HT   OT  
+    1917      49    2441    2443  # HT   OT  
+    1918      49    2444    2445  # HT   OT  
+    1919      49    2444    2446  # HT   OT  
+    1920      49    2447    2448  # HT   OT  
+    1921      49    2447    2449  # HT   OT  
+    1922      49    2450    2451  # HT   OT  
+    1923      49    2450    2452  # HT   OT  
+    1924      49    2453    2454  # HT   OT  
+    1925      49    2453    2455  # HT   OT  
+    1926      49    2456    2457  # HT   OT  
+    1927      49    2456    2458  # HT   OT  
+    1928      49    2459    2460  # HT   OT  
+    1929      49    2459    2461  # HT   OT  
+    1930      49    2462    2463  # HT   OT  
+    1931      49    2462    2464  # HT   OT  
+    1932      49    2465    2466  # HT   OT  
+    1933      49    2465    2467  # HT   OT  
+    1934      49    2468    2469  # HT   OT  
+    1935      49    2468    2470  # HT   OT  
+    1936      49    2471    2472  # HT   OT  
+    1937      49    2471    2473  # HT   OT  
+    1938      49    2474    2475  # HT   OT  
+    1939      49    2474    2476  # HT   OT  
+    1940      49    2477    2478  # HT   OT  
+    1941      49    2477    2479  # HT   OT  
+    1942      49    2480    2481  # HT   OT  
+    1943      49    2480    2482  # HT   OT  
+    1944      49    2483    2484  # HT   OT  
+    1945      49    2483    2485  # HT   OT  
+    1946      49    2486    2487  # HT   OT  
+    1947      49    2486    2488  # HT   OT  
+    1948      49    2489    2490  # HT   OT  
+    1949      49    2489    2491  # HT   OT  
+    1950      49    2492    2493  # HT   OT  
+    1951      49    2492    2494  # HT   OT  
+    1952      49    2495    2496  # HT   OT  
+    1953      49    2495    2497  # HT   OT  
     1954      49    2498    2499  # HT   OT  
     1955      49    2498    2500  # HT   OT  
     1956      49    2501    2502  # HT   OT  
@@ -6831,542 +6832,542 @@ Angles
     1559     112     878     877     879  # HT   OT   HT  
     1560     112     881     880     882  # HT   OT   HT  
     1561     112     884     883     885  # HT   OT   HT  
-    1562     112     887     886     888  # HT   OT   HT  
-    1563     112     890     889     891  # HT   OT   HT  
-    1564     112     893     892     894  # HT   OT   HT  
-    1565     112     896     895     897  # HT   OT   HT  
-    1566     112     899     898     900  # HT   OT   HT  
-    1567     112     902     901     903  # HT   OT   HT  
-    1568     112     905     904     906  # HT   OT   HT  
-    1569     112     908     907     909  # HT   OT   HT  
-    1570     112     911     910     912  # HT   OT   HT  
-    1571     112     914     913     915  # HT   OT   HT  
-    1572     112     917     916     918  # HT   OT   HT  
-    1573     112     920     919     921  # HT   OT   HT  
-    1574     112     923     922     924  # HT   OT   HT  
-    1575     112     926     925     927  # HT   OT   HT  
-    1576     112     929     928     930  # HT   OT   HT  
-    1577     112     932     931     933  # HT   OT   HT  
-    1578     112     935     934     936  # HT   OT   HT  
-    1579     112     938     937     939  # HT   OT   HT  
-    1580     112     941     940     942  # HT   OT   HT  
-    1581     112     944     943     945  # HT   OT   HT  
-    1582     112     947     946     948  # HT   OT   HT  
-    1583     112     950     949     951  # HT   OT   HT  
-    1584     112     953     952     954  # HT   OT   HT  
-    1585     112     956     955     957  # HT   OT   HT  
-    1586     112     959     958     960  # HT   OT   HT  
-    1587     112     962     961     963  # HT   OT   HT  
-    1588     112     965     964     966  # HT   OT   HT  
-    1589     112     968     967     969  # HT   OT   HT  
-    1590     112     971     970     972  # HT   OT   HT  
-    1591     112     974     973     975  # HT   OT   HT  
-    1592     112     977     976     978  # HT   OT   HT  
-    1593     112     980     979     981  # HT   OT   HT  
-    1594     112     983     982     984  # HT   OT   HT  
-    1595     112     986     985     987  # HT   OT   HT  
-    1596     112     989     988     990  # HT   OT   HT  
-    1597     112     992     991     993  # HT   OT   HT  
-    1598     112     995     994     996  # HT   OT   HT  
-    1599     112     998     997     999  # HT   OT   HT  
-    1600     112    1001    1000    1002  # HT   OT   HT  
-    1601     112    1004    1003    1005  # HT   OT   HT  
-    1602     112    1007    1006    1008  # HT   OT   HT  
-    1603     112    1010    1009    1011  # HT   OT   HT  
-    1604     112    1013    1012    1014  # HT   OT   HT  
-    1605     112    1016    1015    1017  # HT   OT   HT  
-    1606     112    1019    1018    1020  # HT   OT   HT  
-    1607     112    1022    1021    1023  # HT   OT   HT  
-    1608     112    1025    1024    1026  # HT   OT   HT  
-    1609     112    1028    1027    1029  # HT   OT   HT  
-    1610     112    1031    1030    1032  # HT   OT   HT  
-    1611     112    1034    1033    1035  # HT   OT   HT  
-    1612     112    1037    1036    1038  # HT   OT   HT  
-    1613     112    1040    1039    1041  # HT   OT   HT  
-    1614     112    1043    1042    1044  # HT   OT   HT  
-    1615     112    1046    1045    1047  # HT   OT   HT  
-    1616     112    1049    1048    1050  # HT   OT   HT  
-    1617     112    1052    1051    1053  # HT   OT   HT  
-    1618     112    1055    1054    1056  # HT   OT   HT  
-    1619     112    1058    1057    1059  # HT   OT   HT  
-    1620     112    1061    1060    1062  # HT   OT   HT  
-    1621     112    1064    1063    1065  # HT   OT   HT  
-    1622     112    1067    1066    1068  # HT   OT   HT  
-    1623     112    1070    1069    1071  # HT   OT   HT  
-    1624     112    1073    1072    1074  # HT   OT   HT  
-    1625     112    1076    1075    1077  # HT   OT   HT  
-    1626     112    1079    1078    1080  # HT   OT   HT  
-    1627     112    1082    1081    1083  # HT   OT   HT  
-    1628     112    1085    1084    1086  # HT   OT   HT  
-    1629     112    1088    1087    1089  # HT   OT   HT  
-    1630     112    1091    1090    1092  # HT   OT   HT  
-    1631     112    1094    1093    1095  # HT   OT   HT  
-    1632     112    1097    1096    1098  # HT   OT   HT  
-    1633     112    1100    1099    1101  # HT   OT   HT  
-    1634     112    1103    1102    1104  # HT   OT   HT  
-    1635     112    1106    1105    1107  # HT   OT   HT  
-    1636     112    1109    1108    1110  # HT   OT   HT  
-    1637     112    1112    1111    1113  # HT   OT   HT  
-    1638     112    1115    1114    1116  # HT   OT   HT  
-    1639     112    1118    1117    1119  # HT   OT   HT  
-    1640     112    1121    1120    1122  # HT   OT   HT  
-    1641     112    1124    1123    1125  # HT   OT   HT  
-    1642     112    1127    1126    1128  # HT   OT   HT  
-    1643     112    1130    1129    1131  # HT   OT   HT  
-    1644     112    1133    1132    1134  # HT   OT   HT  
-    1645     112    1136    1135    1137  # HT   OT   HT  
-    1646     112    1139    1138    1140  # HT   OT   HT  
-    1647     112    1142    1141    1143  # HT   OT   HT  
-    1648     112    1145    1144    1146  # HT   OT   HT  
-    1649     112    1148    1147    1149  # HT   OT   HT  
-    1650     112    1151    1150    1152  # HT   OT   HT  
-    1651     112    1154    1153    1155  # HT   OT   HT  
-    1652     112    1157    1156    1158  # HT   OT   HT  
-    1653     112    1160    1159    1161  # HT   OT   HT  
-    1654     112    1163    1162    1164  # HT   OT   HT  
-    1655     112    1166    1165    1167  # HT   OT   HT  
-    1656     112    1169    1168    1170  # HT   OT   HT  
-    1657     112    1172    1171    1173  # HT   OT   HT  
-    1658     112    1175    1174    1176  # HT   OT   HT  
-    1659     112    1178    1177    1179  # HT   OT   HT  
-    1660     112    1181    1180    1182  # HT   OT   HT  
-    1661     112    1184    1183    1185  # HT   OT   HT  
-    1662     112    1187    1186    1188  # HT   OT   HT  
-    1663     112    1190    1189    1191  # HT   OT   HT  
-    1664     112    1193    1192    1194  # HT   OT   HT  
-    1665     112    1196    1195    1197  # HT   OT   HT  
-    1666     112    1199    1198    1200  # HT   OT   HT  
-    1667     112    1202    1201    1203  # HT   OT   HT  
-    1668     112    1205    1204    1206  # HT   OT   HT  
-    1669     112    1208    1207    1209  # HT   OT   HT  
-    1670     112    1211    1210    1212  # HT   OT   HT  
-    1671     112    1214    1213    1215  # HT   OT   HT  
-    1672     112    1217    1216    1218  # HT   OT   HT  
-    1673     112    1220    1219    1221  # HT   OT   HT  
-    1674     112    1223    1222    1224  # HT   OT   HT  
-    1675     112    1226    1225    1227  # HT   OT   HT  
-    1676     112    1229    1228    1230  # HT   OT   HT  
-    1677     112    1232    1231    1233  # HT   OT   HT  
-    1678     112    1235    1234    1236  # HT   OT   HT  
-    1679     112    1238    1237    1239  # HT   OT   HT  
-    1680     112    1241    1240    1242  # HT   OT   HT  
-    1681     112    1244    1243    1245  # HT   OT   HT  
-    1682     112    1247    1246    1248  # HT   OT   HT  
-    1683     112    1250    1249    1251  # HT   OT   HT  
-    1684     112    1253    1252    1254  # HT   OT   HT  
-    1685     112    1256    1255    1257  # HT   OT   HT  
-    1686     112    1259    1258    1260  # HT   OT   HT  
-    1687     112    1262    1261    1263  # HT   OT   HT  
-    1688     112    1265    1264    1266  # HT   OT   HT  
-    1689     112    1268    1267    1269  # HT   OT   HT  
-    1690     112    1271    1270    1272  # HT   OT   HT  
-    1691     112    1274    1273    1275  # HT   OT   HT  
-    1692     112    1277    1276    1278  # HT   OT   HT  
-    1693     112    1280    1279    1281  # HT   OT   HT  
-    1694     112    1283    1282    1284  # HT   OT   HT  
-    1695     112    1286    1285    1287  # HT   OT   HT  
-    1696     112    1289    1288    1290  # HT   OT   HT  
-    1697     112    1292    1291    1293  # HT   OT   HT  
-    1698     112    1295    1294    1296  # HT   OT   HT  
-    1699     112    1298    1297    1299  # HT   OT   HT  
-    1700     112    1301    1300    1302  # HT   OT   HT  
-    1701     112    1304    1303    1305  # HT   OT   HT  
-    1702     112    1307    1306    1308  # HT   OT   HT  
-    1703     112    1310    1309    1311  # HT   OT   HT  
-    1704     112    1313    1312    1314  # HT   OT   HT  
-    1705     112    1316    1315    1317  # HT   OT   HT  
-    1706     112    1319    1318    1320  # HT   OT   HT  
-    1707     112    1322    1321    1323  # HT   OT   HT  
-    1708     112    1325    1324    1326  # HT   OT   HT  
-    1709     112    1328    1327    1329  # HT   OT   HT  
-    1710     112    1331    1330    1332  # HT   OT   HT  
-    1711     112    1334    1333    1335  # HT   OT   HT  
-    1712     112    1337    1336    1338  # HT   OT   HT  
-    1713     112    1340    1339    1341  # HT   OT   HT  
-    1714     112    1343    1342    1344  # HT   OT   HT  
-    1715     112    1346    1345    1347  # HT   OT   HT  
-    1716     112    1349    1348    1350  # HT   OT   HT  
-    1717     112    1352    1351    1353  # HT   OT   HT  
-    1718     112    1355    1354    1356  # HT   OT   HT  
-    1719     112    1358    1357    1359  # HT   OT   HT  
-    1720     112    1361    1360    1362  # HT   OT   HT  
-    1721     112    1364    1363    1365  # HT   OT   HT  
-    1722     112    1367    1366    1368  # HT   OT   HT  
-    1723     112    1370    1369    1371  # HT   OT   HT  
-    1724     112    1373    1372    1374  # HT   OT   HT  
-    1725     112    1376    1375    1377  # HT   OT   HT  
-    1726     112    1379    1378    1380  # HT   OT   HT  
-    1727     112    1382    1381    1383  # HT   OT   HT  
-    1728     112    1385    1384    1386  # HT   OT   HT  
-    1729     112    1388    1387    1389  # HT   OT   HT  
-    1730     112    1391    1390    1392  # HT   OT   HT  
-    1731     112    1394    1393    1395  # HT   OT   HT  
-    1732     112    1397    1396    1398  # HT   OT   HT  
-    1733     112    1400    1399    1401  # HT   OT   HT  
-    1734     112    1403    1402    1404  # HT   OT   HT  
-    1735     112    1406    1405    1407  # HT   OT   HT  
-    1736     112    1409    1408    1410  # HT   OT   HT  
-    1737     112    1412    1411    1413  # HT   OT   HT  
-    1738     112    1415    1414    1416  # HT   OT   HT  
-    1739     112    1418    1417    1419  # HT   OT   HT  
-    1740     112    1421    1420    1422  # HT   OT   HT  
-    1741     112    1424    1423    1425  # HT   OT   HT  
-    1742     112    1427    1426    1428  # HT   OT   HT  
-    1743     112    1430    1429    1431  # HT   OT   HT  
-    1744     112    1433    1432    1434  # HT   OT   HT  
-    1745     112    1436    1435    1437  # HT   OT   HT  
-    1746     112    1439    1438    1440  # HT   OT   HT  
-    1747     112    1442    1441    1443  # HT   OT   HT  
-    1748     112    1445    1444    1446  # HT   OT   HT  
-    1749     112    1448    1447    1449  # HT   OT   HT  
-    1750     112    1451    1450    1452  # HT   OT   HT  
-    1751     112    1454    1453    1455  # HT   OT   HT  
-    1752     112    1457    1456    1458  # HT   OT   HT  
-    1753     112    1460    1459    1461  # HT   OT   HT  
-    1754     112    1463    1462    1464  # HT   OT   HT  
-    1755     112    1466    1465    1467  # HT   OT   HT  
-    1756     112    1469    1468    1470  # HT   OT   HT  
-    1757     112    1472    1471    1473  # HT   OT   HT  
-    1758     112    1475    1474    1476  # HT   OT   HT  
-    1759     112    1478    1477    1479  # HT   OT   HT  
-    1760     112    1481    1480    1482  # HT   OT   HT  
-    1761     112    1484    1483    1485  # HT   OT   HT  
-    1762     112    1487    1486    1488  # HT   OT   HT  
-    1763     112    1490    1489    1491  # HT   OT   HT  
-    1764     112    1493    1492    1494  # HT   OT   HT  
-    1765     112    1496    1495    1497  # HT   OT   HT  
-    1766     112    1499    1498    1500  # HT   OT   HT  
-    1767     112    1502    1501    1503  # HT   OT   HT  
-    1768     112    1505    1504    1506  # HT   OT   HT  
-    1769     112    1508    1507    1509  # HT   OT   HT  
-    1770     112    1511    1510    1512  # HT   OT   HT  
-    1771     112    1514    1513    1515  # HT   OT   HT  
-    1772     112    1517    1516    1518  # HT   OT   HT  
-    1773     112    1520    1519    1521  # HT   OT   HT  
-    1774     112    1523    1522    1524  # HT   OT   HT  
-    1775     112    1526    1525    1527  # HT   OT   HT  
-    1776     112    1530    1529    1531  # HT   OT   HT  
-    1777     112    1533    1532    1534  # HT   OT   HT  
-    1778     112    1536    1535    1537  # HT   OT   HT  
-    1779     112    1539    1538    1540  # HT   OT   HT  
-    1780     112    1542    1541    1543  # HT   OT   HT  
-    1781     112    1545    1544    1546  # HT   OT   HT  
-    1782     112    1548    1547    1549  # HT   OT   HT  
-    1783     112    1551    1550    1552  # HT   OT   HT  
-    1784     112    1554    1553    1555  # HT   OT   HT  
-    1785     112    1557    1556    1558  # HT   OT   HT  
-    1786     112    1560    1559    1561  # HT   OT   HT  
-    1787     112    1563    1562    1564  # HT   OT   HT  
-    1788     112    1566    1565    1567  # HT   OT   HT  
-    1789     112    1569    1568    1570  # HT   OT   HT  
-    1790     112    1572    1571    1573  # HT   OT   HT  
-    1791     112    1575    1574    1576  # HT   OT   HT  
-    1792     112    1578    1577    1579  # HT   OT   HT  
-    1793     112    1581    1580    1582  # HT   OT   HT  
-    1794     112    1584    1583    1585  # HT   OT   HT  
-    1795     112    1587    1586    1588  # HT   OT   HT  
-    1796     112    1590    1589    1591  # HT   OT   HT  
-    1797     112    1593    1592    1594  # HT   OT   HT  
-    1798     112    1596    1595    1597  # HT   OT   HT  
-    1799     112    1599    1598    1600  # HT   OT   HT  
-    1800     112    1602    1601    1603  # HT   OT   HT  
-    1801     112    1605    1604    1606  # HT   OT   HT  
-    1802     112    1608    1607    1609  # HT   OT   HT  
-    1803     112    1611    1610    1612  # HT   OT   HT  
-    1804     112    1614    1613    1615  # HT   OT   HT  
-    1805     112    1617    1616    1618  # HT   OT   HT  
-    1806     112    1620    1619    1621  # HT   OT   HT  
-    1807     112    1623    1622    1624  # HT   OT   HT  
-    1808     112    1626    1625    1627  # HT   OT   HT  
-    1809     112    1629    1628    1630  # HT   OT   HT  
-    1810     112    1632    1631    1633  # HT   OT   HT  
-    1811     112    1635    1634    1636  # HT   OT   HT  
-    1812     112    1638    1637    1639  # HT   OT   HT  
-    1813     112    1641    1640    1642  # HT   OT   HT  
-    1814     112    1644    1643    1645  # HT   OT   HT  
-    1815     112    1647    1646    1648  # HT   OT   HT  
-    1816     112    1650    1649    1651  # HT   OT   HT  
-    1817     112    1653    1652    1654  # HT   OT   HT  
-    1818     112    1656    1655    1657  # HT   OT   HT  
-    1819     112    1659    1658    1660  # HT   OT   HT  
-    1820     112    1662    1661    1663  # HT   OT   HT  
-    1821     112    1665    1664    1666  # HT   OT   HT  
-    1822     112    1668    1667    1669  # HT   OT   HT  
-    1823     112    1671    1670    1672  # HT   OT   HT  
-    1824     112    1674    1673    1675  # HT   OT   HT  
-    1825     112    1677    1676    1678  # HT   OT   HT  
-    1826     112    1680    1679    1681  # HT   OT   HT  
-    1827     112    1683    1682    1684  # HT   OT   HT  
-    1828     112    1686    1685    1687  # HT   OT   HT  
-    1829     112    1689    1688    1690  # HT   OT   HT  
-    1830     112    1692    1691    1693  # HT   OT   HT  
-    1831     112    1695    1694    1696  # HT   OT   HT  
-    1832     112    1698    1697    1699  # HT   OT   HT  
-    1833     112    1701    1700    1702  # HT   OT   HT  
-    1834     112    1704    1703    1705  # HT   OT   HT  
-    1835     112    1707    1706    1708  # HT   OT   HT  
-    1836     112    1710    1709    1711  # HT   OT   HT  
-    1837     112    1713    1712    1714  # HT   OT   HT  
-    1838     112    1716    1715    1717  # HT   OT   HT  
-    1839     112    1719    1718    1720  # HT   OT   HT  
-    1840     112    1722    1721    1723  # HT   OT   HT  
-    1841     112    1725    1724    1726  # HT   OT   HT  
-    1842     112    1728    1727    1729  # HT   OT   HT  
-    1843     112    1731    1730    1732  # HT   OT   HT  
-    1844     112    1734    1733    1735  # HT   OT   HT  
-    1845     112    1737    1736    1738  # HT   OT   HT  
-    1846     112    1740    1739    1741  # HT   OT   HT  
-    1847     112    1743    1742    1744  # HT   OT   HT  
-    1848     112    1746    1745    1747  # HT   OT   HT  
-    1849     112    1749    1748    1750  # HT   OT   HT  
-    1850     112    1752    1751    1753  # HT   OT   HT  
-    1851     112    1755    1754    1756  # HT   OT   HT  
-    1852     112    1758    1757    1759  # HT   OT   HT  
-    1853     112    1761    1760    1762  # HT   OT   HT  
-    1854     112    1764    1763    1765  # HT   OT   HT  
-    1855     112    1767    1766    1768  # HT   OT   HT  
-    1856     112    1770    1769    1771  # HT   OT   HT  
-    1857     112    1773    1772    1774  # HT   OT   HT  
-    1858     112    1776    1775    1777  # HT   OT   HT  
-    1859     112    1779    1778    1780  # HT   OT   HT  
-    1860     112    1782    1781    1783  # HT   OT   HT  
-    1861     112    1785    1784    1786  # HT   OT   HT  
-    1862     112    1788    1787    1789  # HT   OT   HT  
-    1863     112    1791    1790    1792  # HT   OT   HT  
-    1864     112    1794    1793    1795  # HT   OT   HT  
-    1865     112    1797    1796    1798  # HT   OT   HT  
-    1866     112    1800    1799    1801  # HT   OT   HT  
-    1867     112    1803    1802    1804  # HT   OT   HT  
-    1868     112    1806    1805    1807  # HT   OT   HT  
-    1869     112    1809    1808    1810  # HT   OT   HT  
-    1870     112    1812    1811    1813  # HT   OT   HT  
-    1871     112    1815    1814    1816  # HT   OT   HT  
-    1872     112    1818    1817    1819  # HT   OT   HT  
-    1873     112    1821    1820    1822  # HT   OT   HT  
-    1874     112    1824    1823    1825  # HT   OT   HT  
-    1875     112    1827    1826    1828  # HT   OT   HT  
-    1876     112    1830    1829    1831  # HT   OT   HT  
-    1877     112    1833    1832    1834  # HT   OT   HT  
-    1878     112    1836    1835    1837  # HT   OT   HT  
-    1879     112    1839    1838    1840  # HT   OT   HT  
-    1880     112    1842    1841    1843  # HT   OT   HT  
-    1881     112    1845    1844    1846  # HT   OT   HT  
-    1882     112    1848    1847    1849  # HT   OT   HT  
-    1883     112    1851    1850    1852  # HT   OT   HT  
-    1884     112    1854    1853    1855  # HT   OT   HT  
-    1885     112    1857    1856    1858  # HT   OT   HT  
-    1886     112    1860    1859    1861  # HT   OT   HT  
-    1887     112    1863    1862    1864  # HT   OT   HT  
-    1888     112    1866    1865    1867  # HT   OT   HT  
-    1889     112    1869    1868    1870  # HT   OT   HT  
-    1890     112    1872    1871    1873  # HT   OT   HT  
-    1891     112    1875    1874    1876  # HT   OT   HT  
-    1892     112    1878    1877    1879  # HT   OT   HT  
-    1893     112    1881    1880    1882  # HT   OT   HT  
-    1894     112    1884    1883    1885  # HT   OT   HT  
-    1895     112    1887    1886    1888  # HT   OT   HT  
-    1896     112    1890    1889    1891  # HT   OT   HT  
-    1897     112    1893    1892    1894  # HT   OT   HT  
-    1898     112    1896    1895    1897  # HT   OT   HT  
-    1899     112    1899    1898    1900  # HT   OT   HT  
-    1900     112    1902    1901    1903  # HT   OT   HT  
-    1901     112    1905    1904    1906  # HT   OT   HT  
-    1902     112    1908    1907    1909  # HT   OT   HT  
-    1903     112    1911    1910    1912  # HT   OT   HT  
-    1904     112    1914    1913    1915  # HT   OT   HT  
-    1905     112    1917    1916    1918  # HT   OT   HT  
-    1906     112    1920    1919    1921  # HT   OT   HT  
-    1907     112    1923    1922    1924  # HT   OT   HT  
-    1908     112    1926    1925    1927  # HT   OT   HT  
-    1909     112    1929    1928    1930  # HT   OT   HT  
-    1910     112    1932    1931    1933  # HT   OT   HT  
-    1911     112    1935    1934    1936  # HT   OT   HT  
-    1912     112    1938    1937    1939  # HT   OT   HT  
-    1913     112    1941    1940    1942  # HT   OT   HT  
-    1914     112    1944    1943    1945  # HT   OT   HT  
-    1915     112    1947    1946    1948  # HT   OT   HT  
-    1916     112    1950    1949    1951  # HT   OT   HT  
-    1917     112    1953    1952    1954  # HT   OT   HT  
-    1918     112    1956    1955    1957  # HT   OT   HT  
-    1919     112    1959    1958    1960  # HT   OT   HT  
-    1920     112    1962    1961    1963  # HT   OT   HT  
-    1921     112    1965    1964    1966  # HT   OT   HT  
-    1922     112    1968    1967    1969  # HT   OT   HT  
-    1923     112    1971    1970    1972  # HT   OT   HT  
-    1924     112    1974    1973    1975  # HT   OT   HT  
-    1925     112    1977    1976    1978  # HT   OT   HT  
-    1926     112    1980    1979    1981  # HT   OT   HT  
-    1927     112    1983    1982    1984  # HT   OT   HT  
-    1928     112    1986    1985    1987  # HT   OT   HT  
-    1929     112    1989    1988    1990  # HT   OT   HT  
-    1930     112    1992    1991    1993  # HT   OT   HT  
-    1931     112    1995    1994    1996  # HT   OT   HT  
-    1932     112    1998    1997    1999  # HT   OT   HT  
-    1933     112    2001    2000    2002  # HT   OT   HT  
-    1934     112    2004    2003    2005  # HT   OT   HT  
-    1935     112    2008    2007    2009  # HT   OT   HT  
-    1936     112    2011    2010    2012  # HT   OT   HT  
-    1937     112    2014    2013    2015  # HT   OT   HT  
-    1938     112    2017    2016    2018  # HT   OT   HT  
-    1939     112    2020    2019    2021  # HT   OT   HT  
-    1940     112    2023    2022    2024  # HT   OT   HT  
-    1941     112    2026    2025    2027  # HT   OT   HT  
-    1942     112    2029    2028    2030  # HT   OT   HT  
-    1943     112    2032    2031    2033  # HT   OT   HT  
-    1944     112    2035    2034    2036  # HT   OT   HT  
-    1945     112    2038    2037    2039  # HT   OT   HT  
-    1946     112    2041    2040    2042  # HT   OT   HT  
-    1947     112    2044    2043    2045  # HT   OT   HT  
-    1948     112    2047    2046    2048  # HT   OT   HT  
-    1949     112    2050    2049    2051  # HT   OT   HT  
-    1950     112    2053    2052    2054  # HT   OT   HT  
-    1951     112    2056    2055    2057  # HT   OT   HT  
-    1952     112    2059    2058    2060  # HT   OT   HT  
-    1953     112    2062    2061    2063  # HT   OT   HT  
-    1954     112    2065    2064    2066  # HT   OT   HT  
-    1955     112    2068    2067    2069  # HT   OT   HT  
-    1956     112    2071    2070    2072  # HT   OT   HT  
-    1957     112    2074    2073    2075  # HT   OT   HT  
-    1958     112    2077    2076    2078  # HT   OT   HT  
-    1959     112    2080    2079    2081  # HT   OT   HT  
-    1960     112    2083    2082    2084  # HT   OT   HT  
-    1961     112    2086    2085    2087  # HT   OT   HT  
-    1962     112    2089    2088    2090  # HT   OT   HT  
-    1963     112    2092    2091    2093  # HT   OT   HT  
-    1964     112    2095    2094    2096  # HT   OT   HT  
-    1965     112    2098    2097    2099  # HT   OT   HT  
-    1966     112    2101    2100    2102  # HT   OT   HT  
-    1967     112    2104    2103    2105  # HT   OT   HT  
-    1968     112    2107    2106    2108  # HT   OT   HT  
-    1969     112    2110    2109    2111  # HT   OT   HT  
-    1970     112    2113    2112    2114  # HT   OT   HT  
-    1971     112    2116    2115    2117  # HT   OT   HT  
-    1972     112    2119    2118    2120  # HT   OT   HT  
-    1973     112    2122    2121    2123  # HT   OT   HT  
-    1974     112    2125    2124    2126  # HT   OT   HT  
-    1975     112    2128    2127    2129  # HT   OT   HT  
-    1976     112    2131    2130    2132  # HT   OT   HT  
-    1977     112    2134    2133    2135  # HT   OT   HT  
-    1978     112    2137    2136    2138  # HT   OT   HT  
-    1979     112    2140    2139    2141  # HT   OT   HT  
-    1980     112    2143    2142    2144  # HT   OT   HT  
-    1981     112    2146    2145    2147  # HT   OT   HT  
-    1982     112    2149    2148    2150  # HT   OT   HT  
-    1983     112    2152    2151    2153  # HT   OT   HT  
-    1984     112    2155    2154    2156  # HT   OT   HT  
-    1985     112    2158    2157    2159  # HT   OT   HT  
-    1986     112    2161    2160    2162  # HT   OT   HT  
-    1987     112    2164    2163    2165  # HT   OT   HT  
-    1988     112    2167    2166    2168  # HT   OT   HT  
-    1989     112    2170    2169    2171  # HT   OT   HT  
-    1990     112    2173    2172    2174  # HT   OT   HT  
-    1991     112    2176    2175    2177  # HT   OT   HT  
-    1992     112    2179    2178    2180  # HT   OT   HT  
-    1993     112    2182    2181    2183  # HT   OT   HT  
-    1994     112    2185    2184    2186  # HT   OT   HT  
-    1995     112    2188    2187    2189  # HT   OT   HT  
-    1996     112    2191    2190    2192  # HT   OT   HT  
-    1997     112    2194    2193    2195  # HT   OT   HT  
-    1998     112    2197    2196    2198  # HT   OT   HT  
-    1999     112    2200    2199    2201  # HT   OT   HT  
-    2000     112    2203    2202    2204  # HT   OT   HT  
-    2001     112    2206    2205    2207  # HT   OT   HT  
-    2002     112    2209    2208    2210  # HT   OT   HT  
-    2003     112    2212    2211    2213  # HT   OT   HT  
-    2004     112    2215    2214    2216  # HT   OT   HT  
-    2005     112    2218    2217    2219  # HT   OT   HT  
-    2006     112    2221    2220    2222  # HT   OT   HT  
-    2007     112    2224    2223    2225  # HT   OT   HT  
-    2008     112    2227    2226    2228  # HT   OT   HT  
-    2009     112    2230    2229    2231  # HT   OT   HT  
-    2010     112    2233    2232    2234  # HT   OT   HT  
-    2011     112    2236    2235    2237  # HT   OT   HT  
-    2012     112    2239    2238    2240  # HT   OT   HT  
-    2013     112    2242    2241    2243  # HT   OT   HT  
-    2014     112    2245    2244    2246  # HT   OT   HT  
-    2015     112    2248    2247    2249  # HT   OT   HT  
-    2016     112    2251    2250    2252  # HT   OT   HT  
-    2017     112    2254    2253    2255  # HT   OT   HT  
-    2018     112    2257    2256    2258  # HT   OT   HT  
-    2019     112    2260    2259    2261  # HT   OT   HT  
-    2020     112    2263    2262    2264  # HT   OT   HT  
-    2021     112    2266    2265    2267  # HT   OT   HT  
-    2022     112    2269    2268    2270  # HT   OT   HT  
-    2023     112    2272    2271    2273  # HT   OT   HT  
-    2024     112    2275    2274    2276  # HT   OT   HT  
-    2025     112    2278    2277    2279  # HT   OT   HT  
-    2026     112    2281    2280    2282  # HT   OT   HT  
-    2027     112    2284    2283    2285  # HT   OT   HT  
-    2028     112    2287    2286    2288  # HT   OT   HT  
-    2029     112    2290    2289    2291  # HT   OT   HT  
-    2030     112    2293    2292    2294  # HT   OT   HT  
-    2031     112    2296    2295    2297  # HT   OT   HT  
-    2032     112    2299    2298    2300  # HT   OT   HT  
-    2033     112    2302    2301    2303  # HT   OT   HT  
-    2034     112    2305    2304    2306  # HT   OT   HT  
-    2035     112    2308    2307    2309  # HT   OT   HT  
-    2036     112    2311    2310    2312  # HT   OT   HT  
-    2037     112    2314    2313    2315  # HT   OT   HT  
-    2038     112    2317    2316    2318  # HT   OT   HT  
-    2039     112    2320    2319    2321  # HT   OT   HT  
-    2040     112    2323    2322    2324  # HT   OT   HT  
-    2041     112    2326    2325    2327  # HT   OT   HT  
-    2042     112    2329    2328    2330  # HT   OT   HT  
-    2043     112    2332    2331    2333  # HT   OT   HT  
-    2044     112    2335    2334    2336  # HT   OT   HT  
-    2045     112    2338    2337    2339  # HT   OT   HT  
-    2046     112    2341    2340    2342  # HT   OT   HT  
-    2047     112    2344    2343    2345  # HT   OT   HT  
-    2048     112    2347    2346    2348  # HT   OT   HT  
-    2049     112    2350    2349    2351  # HT   OT   HT  
-    2050     112    2353    2352    2354  # HT   OT   HT  
-    2051     112    2356    2355    2357  # HT   OT   HT  
-    2052     112    2359    2358    2360  # HT   OT   HT  
-    2053     112    2362    2361    2363  # HT   OT   HT  
-    2054     112    2366    2365    2367  # HT   OT   HT  
-    2055     112    2369    2368    2370  # HT   OT   HT  
-    2056     112    2372    2371    2373  # HT   OT   HT  
-    2057     112    2375    2374    2376  # HT   OT   HT  
-    2058     112    2378    2377    2379  # HT   OT   HT  
-    2059     112    2381    2380    2382  # HT   OT   HT  
-    2060     112    2384    2383    2385  # HT   OT   HT  
-    2061     112    2387    2386    2388  # HT   OT   HT  
-    2062     112    2390    2389    2391  # HT   OT   HT  
-    2063     112    2393    2392    2394  # HT   OT   HT  
-    2064     112    2396    2395    2397  # HT   OT   HT  
-    2065     112    2399    2398    2400  # HT   OT   HT  
-    2066     112    2402    2401    2403  # HT   OT   HT  
-    2067     112    2405    2404    2406  # HT   OT   HT  
-    2068     112    2408    2407    2409  # HT   OT   HT  
-    2069     112    2411    2410    2412  # HT   OT   HT  
-    2070     112    2414    2413    2415  # HT   OT   HT  
-    2071     112    2417    2416    2418  # HT   OT   HT  
-    2072     112    2420    2419    2421  # HT   OT   HT  
-    2073     112    2423    2422    2424  # HT   OT   HT  
-    2074     112    2426    2425    2427  # HT   OT   HT  
-    2075     112    2429    2428    2430  # HT   OT   HT  
-    2076     112    2432    2431    2433  # HT   OT   HT  
-    2077     112    2435    2434    2436  # HT   OT   HT  
-    2078     112    2438    2437    2439  # HT   OT   HT  
-    2079     112    2441    2440    2442  # HT   OT   HT  
-    2080     112    2444    2443    2445  # HT   OT   HT  
-    2081     112    2447    2446    2448  # HT   OT   HT  
-    2082     112    2450    2449    2451  # HT   OT   HT  
-    2083     112    2453    2452    2454  # HT   OT   HT  
-    2084     112    2456    2455    2457  # HT   OT   HT  
-    2085     112    2459    2458    2460  # HT   OT   HT  
-    2086     112    2462    2461    2463  # HT   OT   HT  
-    2087     112    2465    2464    2466  # HT   OT   HT  
-    2088     112    2468    2467    2469  # HT   OT   HT  
-    2089     112    2471    2470    2472  # HT   OT   HT  
-    2090     112    2474    2473    2475  # HT   OT   HT  
-    2091     112    2477    2476    2478  # HT   OT   HT  
-    2092     112    2480    2479    2481  # HT   OT   HT  
-    2093     112    2483    2482    2484  # HT   OT   HT  
-    2094     112    2486    2485    2487  # HT   OT   HT  
-    2095     112    2489    2488    2490  # HT   OT   HT  
-    2096     112    2492    2491    2493  # HT   OT   HT  
-    2097     112    2495    2494    2496  # HT   OT   HT  
+    1562     112     888     887     889  # HT   OT   HT  
+    1563     112     891     890     892  # HT   OT   HT  
+    1564     112     894     893     895  # HT   OT   HT  
+    1565     112     897     896     898  # HT   OT   HT  
+    1566     112     900     899     901  # HT   OT   HT  
+    1567     112     903     902     904  # HT   OT   HT  
+    1568     112     906     905     907  # HT   OT   HT  
+    1569     112     909     908     910  # HT   OT   HT  
+    1570     112     912     911     913  # HT   OT   HT  
+    1571     112     915     914     916  # HT   OT   HT  
+    1572     112     918     917     919  # HT   OT   HT  
+    1573     112     921     920     922  # HT   OT   HT  
+    1574     112     924     923     925  # HT   OT   HT  
+    1575     112     927     926     928  # HT   OT   HT  
+    1576     112     930     929     931  # HT   OT   HT  
+    1577     112     933     932     934  # HT   OT   HT  
+    1578     112     936     935     937  # HT   OT   HT  
+    1579     112     939     938     940  # HT   OT   HT  
+    1580     112     942     941     943  # HT   OT   HT  
+    1581     112     945     944     946  # HT   OT   HT  
+    1582     112     948     947     949  # HT   OT   HT  
+    1583     112     951     950     952  # HT   OT   HT  
+    1584     112     954     953     955  # HT   OT   HT  
+    1585     112     957     956     958  # HT   OT   HT  
+    1586     112     960     959     961  # HT   OT   HT  
+    1587     112     963     962     964  # HT   OT   HT  
+    1588     112     966     965     967  # HT   OT   HT  
+    1589     112     969     968     970  # HT   OT   HT  
+    1590     112     972     971     973  # HT   OT   HT  
+    1591     112     975     974     976  # HT   OT   HT  
+    1592     112     978     977     979  # HT   OT   HT  
+    1593     112     981     980     982  # HT   OT   HT  
+    1594     112     984     983     985  # HT   OT   HT  
+    1595     112     987     986     988  # HT   OT   HT  
+    1596     112     990     989     991  # HT   OT   HT  
+    1597     112     993     992     994  # HT   OT   HT  
+    1598     112     997     996     998  # HT   OT   HT  
+    1599     112    1000     999    1001  # HT   OT   HT  
+    1600     112    1003    1002    1004  # HT   OT   HT  
+    1601     112    1006    1005    1007  # HT   OT   HT  
+    1602     112    1009    1008    1010  # HT   OT   HT  
+    1603     112    1012    1011    1013  # HT   OT   HT  
+    1604     112    1015    1014    1016  # HT   OT   HT  
+    1605     112    1018    1017    1019  # HT   OT   HT  
+    1606     112    1021    1020    1022  # HT   OT   HT  
+    1607     112    1024    1023    1025  # HT   OT   HT  
+    1608     112    1027    1026    1028  # HT   OT   HT  
+    1609     112    1030    1029    1031  # HT   OT   HT  
+    1610     112    1033    1032    1034  # HT   OT   HT  
+    1611     112    1036    1035    1037  # HT   OT   HT  
+    1612     112    1039    1038    1040  # HT   OT   HT  
+    1613     112    1042    1041    1043  # HT   OT   HT  
+    1614     112    1045    1044    1046  # HT   OT   HT  
+    1615     112    1048    1047    1049  # HT   OT   HT  
+    1616     112    1051    1050    1052  # HT   OT   HT  
+    1617     112    1054    1053    1055  # HT   OT   HT  
+    1618     112    1057    1056    1058  # HT   OT   HT  
+    1619     112    1060    1059    1061  # HT   OT   HT  
+    1620     112    1063    1062    1064  # HT   OT   HT  
+    1621     112    1066    1065    1067  # HT   OT   HT  
+    1622     112    1069    1068    1070  # HT   OT   HT  
+    1623     112    1072    1071    1073  # HT   OT   HT  
+    1624     112    1075    1074    1076  # HT   OT   HT  
+    1625     112    1078    1077    1079  # HT   OT   HT  
+    1626     112    1081    1080    1082  # HT   OT   HT  
+    1627     112    1084    1083    1085  # HT   OT   HT  
+    1628     112    1087    1086    1088  # HT   OT   HT  
+    1629     112    1090    1089    1091  # HT   OT   HT  
+    1630     112    1093    1092    1094  # HT   OT   HT  
+    1631     112    1096    1095    1097  # HT   OT   HT  
+    1632     112    1099    1098    1100  # HT   OT   HT  
+    1633     112    1102    1101    1103  # HT   OT   HT  
+    1634     112    1105    1104    1106  # HT   OT   HT  
+    1635     112    1108    1107    1109  # HT   OT   HT  
+    1636     112    1111    1110    1112  # HT   OT   HT  
+    1637     112    1114    1113    1115  # HT   OT   HT  
+    1638     112    1117    1116    1118  # HT   OT   HT  
+    1639     112    1120    1119    1121  # HT   OT   HT  
+    1640     112    1123    1122    1124  # HT   OT   HT  
+    1641     112    1126    1125    1127  # HT   OT   HT  
+    1642     112    1129    1128    1130  # HT   OT   HT  
+    1643     112    1132    1131    1133  # HT   OT   HT  
+    1644     112    1135    1134    1136  # HT   OT   HT  
+    1645     112    1138    1137    1139  # HT   OT   HT  
+    1646     112    1141    1140    1142  # HT   OT   HT  
+    1647     112    1144    1143    1145  # HT   OT   HT  
+    1648     112    1147    1146    1148  # HT   OT   HT  
+    1649     112    1150    1149    1151  # HT   OT   HT  
+    1650     112    1153    1152    1154  # HT   OT   HT  
+    1651     112    1156    1155    1157  # HT   OT   HT  
+    1652     112    1159    1158    1160  # HT   OT   HT  
+    1653     112    1162    1161    1163  # HT   OT   HT  
+    1654     112    1165    1164    1166  # HT   OT   HT  
+    1655     112    1168    1167    1169  # HT   OT   HT  
+    1656     112    1171    1170    1172  # HT   OT   HT  
+    1657     112    1174    1173    1175  # HT   OT   HT  
+    1658     112    1177    1176    1178  # HT   OT   HT  
+    1659     112    1180    1179    1181  # HT   OT   HT  
+    1660     112    1183    1182    1184  # HT   OT   HT  
+    1661     112    1186    1185    1187  # HT   OT   HT  
+    1662     112    1189    1188    1190  # HT   OT   HT  
+    1663     112    1192    1191    1193  # HT   OT   HT  
+    1664     112    1195    1194    1196  # HT   OT   HT  
+    1665     112    1198    1197    1199  # HT   OT   HT  
+    1666     112    1201    1200    1202  # HT   OT   HT  
+    1667     112    1204    1203    1205  # HT   OT   HT  
+    1668     112    1207    1206    1208  # HT   OT   HT  
+    1669     112    1210    1209    1211  # HT   OT   HT  
+    1670     112    1213    1212    1214  # HT   OT   HT  
+    1671     112    1216    1215    1217  # HT   OT   HT  
+    1672     112    1219    1218    1220  # HT   OT   HT  
+    1673     112    1222    1221    1223  # HT   OT   HT  
+    1674     112    1225    1224    1226  # HT   OT   HT  
+    1675     112    1228    1227    1229  # HT   OT   HT  
+    1676     112    1231    1230    1232  # HT   OT   HT  
+    1677     112    1234    1233    1235  # HT   OT   HT  
+    1678     112    1237    1236    1238  # HT   OT   HT  
+    1679     112    1240    1239    1241  # HT   OT   HT  
+    1680     112    1243    1242    1244  # HT   OT   HT  
+    1681     112    1246    1245    1247  # HT   OT   HT  
+    1682     112    1249    1248    1250  # HT   OT   HT  
+    1683     112    1252    1251    1253  # HT   OT   HT  
+    1684     112    1255    1254    1256  # HT   OT   HT  
+    1685     112    1258    1257    1259  # HT   OT   HT  
+    1686     112    1261    1260    1262  # HT   OT   HT  
+    1687     112    1264    1263    1265  # HT   OT   HT  
+    1688     112    1267    1266    1268  # HT   OT   HT  
+    1689     112    1270    1269    1271  # HT   OT   HT  
+    1690     112    1273    1272    1274  # HT   OT   HT  
+    1691     112    1276    1275    1277  # HT   OT   HT  
+    1692     112    1279    1278    1280  # HT   OT   HT  
+    1693     112    1282    1281    1283  # HT   OT   HT  
+    1694     112    1285    1284    1286  # HT   OT   HT  
+    1695     112    1288    1287    1289  # HT   OT   HT  
+    1696     112    1291    1290    1292  # HT   OT   HT  
+    1697     112    1294    1293    1295  # HT   OT   HT  
+    1698     112    1297    1296    1298  # HT   OT   HT  
+    1699     112    1300    1299    1301  # HT   OT   HT  
+    1700     112    1303    1302    1304  # HT   OT   HT  
+    1701     112    1306    1305    1307  # HT   OT   HT  
+    1702     112    1309    1308    1310  # HT   OT   HT  
+    1703     112    1312    1311    1313  # HT   OT   HT  
+    1704     112    1315    1314    1316  # HT   OT   HT  
+    1705     112    1318    1317    1319  # HT   OT   HT  
+    1706     112    1321    1320    1322  # HT   OT   HT  
+    1707     112    1324    1323    1325  # HT   OT   HT  
+    1708     112    1327    1326    1328  # HT   OT   HT  
+    1709     112    1330    1329    1331  # HT   OT   HT  
+    1710     112    1333    1332    1334  # HT   OT   HT  
+    1711     112    1336    1335    1337  # HT   OT   HT  
+    1712     112    1339    1338    1340  # HT   OT   HT  
+    1713     112    1342    1341    1343  # HT   OT   HT  
+    1714     112    1345    1344    1346  # HT   OT   HT  
+    1715     112    1348    1347    1349  # HT   OT   HT  
+    1716     112    1351    1350    1352  # HT   OT   HT  
+    1717     112    1354    1353    1355  # HT   OT   HT  
+    1718     112    1357    1356    1358  # HT   OT   HT  
+    1719     112    1360    1359    1361  # HT   OT   HT  
+    1720     112    1363    1362    1364  # HT   OT   HT  
+    1721     112    1366    1365    1367  # HT   OT   HT  
+    1722     112    1369    1368    1370  # HT   OT   HT  
+    1723     112    1372    1371    1373  # HT   OT   HT  
+    1724     112    1375    1374    1376  # HT   OT   HT  
+    1725     112    1378    1377    1379  # HT   OT   HT  
+    1726     112    1381    1380    1382  # HT   OT   HT  
+    1727     112    1384    1383    1385  # HT   OT   HT  
+    1728     112    1387    1386    1388  # HT   OT   HT  
+    1729     112    1390    1389    1391  # HT   OT   HT  
+    1730     112    1393    1392    1394  # HT   OT   HT  
+    1731     112    1396    1395    1397  # HT   OT   HT  
+    1732     112    1399    1398    1400  # HT   OT   HT  
+    1733     112    1402    1401    1403  # HT   OT   HT  
+    1734     112    1405    1404    1406  # HT   OT   HT  
+    1735     112    1408    1407    1409  # HT   OT   HT  
+    1736     112    1411    1410    1412  # HT   OT   HT  
+    1737     112    1414    1413    1415  # HT   OT   HT  
+    1738     112    1417    1416    1418  # HT   OT   HT  
+    1739     112    1420    1419    1421  # HT   OT   HT  
+    1740     112    1423    1422    1424  # HT   OT   HT  
+    1741     112    1426    1425    1427  # HT   OT   HT  
+    1742     112    1429    1428    1430  # HT   OT   HT  
+    1743     112    1432    1431    1433  # HT   OT   HT  
+    1744     112    1436    1435    1437  # HT   OT   HT  
+    1745     112    1439    1438    1440  # HT   OT   HT  
+    1746     112    1442    1441    1443  # HT   OT   HT  
+    1747     112    1445    1444    1446  # HT   OT   HT  
+    1748     112    1448    1447    1449  # HT   OT   HT  
+    1749     112    1451    1450    1452  # HT   OT   HT  
+    1750     112    1454    1453    1455  # HT   OT   HT  
+    1751     112    1457    1456    1458  # HT   OT   HT  
+    1752     112    1460    1459    1461  # HT   OT   HT  
+    1753     112    1463    1462    1464  # HT   OT   HT  
+    1754     112    1466    1465    1467  # HT   OT   HT  
+    1755     112    1469    1468    1470  # HT   OT   HT  
+    1756     112    1472    1471    1473  # HT   OT   HT  
+    1757     112    1475    1474    1476  # HT   OT   HT  
+    1758     112    1478    1477    1479  # HT   OT   HT  
+    1759     112    1481    1480    1482  # HT   OT   HT  
+    1760     112    1484    1483    1485  # HT   OT   HT  
+    1761     112    1487    1486    1488  # HT   OT   HT  
+    1762     112    1490    1489    1491  # HT   OT   HT  
+    1763     112    1493    1492    1494  # HT   OT   HT  
+    1764     112    1496    1495    1497  # HT   OT   HT  
+    1765     112    1499    1498    1500  # HT   OT   HT  
+    1766     112    1502    1501    1503  # HT   OT   HT  
+    1767     112    1505    1504    1506  # HT   OT   HT  
+    1768     112    1508    1507    1509  # HT   OT   HT  
+    1769     112    1511    1510    1512  # HT   OT   HT  
+    1770     112    1514    1513    1515  # HT   OT   HT  
+    1771     112    1517    1516    1518  # HT   OT   HT  
+    1772     112    1520    1519    1521  # HT   OT   HT  
+    1773     112    1523    1522    1524  # HT   OT   HT  
+    1774     112    1526    1525    1527  # HT   OT   HT  
+    1775     112    1529    1528    1530  # HT   OT   HT  
+    1776     112    1532    1531    1533  # HT   OT   HT  
+    1777     112    1535    1534    1536  # HT   OT   HT  
+    1778     112    1538    1537    1539  # HT   OT   HT  
+    1779     112    1541    1540    1542  # HT   OT   HT  
+    1780     112    1544    1543    1545  # HT   OT   HT  
+    1781     112    1547    1546    1548  # HT   OT   HT  
+    1782     112    1550    1549    1551  # HT   OT   HT  
+    1783     112    1553    1552    1554  # HT   OT   HT  
+    1784     112    1556    1555    1557  # HT   OT   HT  
+    1785     112    1559    1558    1560  # HT   OT   HT  
+    1786     112    1562    1561    1563  # HT   OT   HT  
+    1787     112    1565    1564    1566  # HT   OT   HT  
+    1788     112    1568    1567    1569  # HT   OT   HT  
+    1789     112    1571    1570    1572  # HT   OT   HT  
+    1790     112    1574    1573    1575  # HT   OT   HT  
+    1791     112    1577    1576    1578  # HT   OT   HT  
+    1792     112    1580    1579    1581  # HT   OT   HT  
+    1793     112    1583    1582    1584  # HT   OT   HT  
+    1794     112    1586    1585    1587  # HT   OT   HT  
+    1795     112    1589    1588    1590  # HT   OT   HT  
+    1796     112    1592    1591    1593  # HT   OT   HT  
+    1797     112    1595    1594    1596  # HT   OT   HT  
+    1798     112    1598    1597    1599  # HT   OT   HT  
+    1799     112    1601    1600    1602  # HT   OT   HT  
+    1800     112    1604    1603    1605  # HT   OT   HT  
+    1801     112    1607    1606    1608  # HT   OT   HT  
+    1802     112    1610    1609    1611  # HT   OT   HT  
+    1803     112    1613    1612    1614  # HT   OT   HT  
+    1804     112    1616    1615    1617  # HT   OT   HT  
+    1805     112    1619    1618    1620  # HT   OT   HT  
+    1806     112    1622    1621    1623  # HT   OT   HT  
+    1807     112    1625    1624    1626  # HT   OT   HT  
+    1808     112    1628    1627    1629  # HT   OT   HT  
+    1809     112    1631    1630    1632  # HT   OT   HT  
+    1810     112    1634    1633    1635  # HT   OT   HT  
+    1811     112    1637    1636    1638  # HT   OT   HT  
+    1812     112    1640    1639    1641  # HT   OT   HT  
+    1813     112    1643    1642    1644  # HT   OT   HT  
+    1814     112    1646    1645    1647  # HT   OT   HT  
+    1815     112    1649    1648    1650  # HT   OT   HT  
+    1816     112    1652    1651    1653  # HT   OT   HT  
+    1817     112    1655    1654    1656  # HT   OT   HT  
+    1818     112    1658    1657    1659  # HT   OT   HT  
+    1819     112    1661    1660    1662  # HT   OT   HT  
+    1820     112    1664    1663    1665  # HT   OT   HT  
+    1821     112    1667    1666    1668  # HT   OT   HT  
+    1822     112    1670    1669    1671  # HT   OT   HT  
+    1823     112    1673    1672    1674  # HT   OT   HT  
+    1824     112    1676    1675    1677  # HT   OT   HT  
+    1825     112    1679    1678    1680  # HT   OT   HT  
+    1826     112    1682    1681    1683  # HT   OT   HT  
+    1827     112    1685    1684    1686  # HT   OT   HT  
+    1828     112    1688    1687    1689  # HT   OT   HT  
+    1829     112    1691    1690    1692  # HT   OT   HT  
+    1830     112    1694    1693    1695  # HT   OT   HT  
+    1831     112    1697    1696    1698  # HT   OT   HT  
+    1832     112    1700    1699    1701  # HT   OT   HT  
+    1833     112    1703    1702    1704  # HT   OT   HT  
+    1834     112    1706    1705    1707  # HT   OT   HT  
+    1835     112    1709    1708    1710  # HT   OT   HT  
+    1836     112    1712    1711    1713  # HT   OT   HT  
+    1837     112    1715    1714    1716  # HT   OT   HT  
+    1838     112    1718    1717    1719  # HT   OT   HT  
+    1839     112    1721    1720    1722  # HT   OT   HT  
+    1840     112    1724    1723    1725  # HT   OT   HT  
+    1841     112    1727    1726    1728  # HT   OT   HT  
+    1842     112    1730    1729    1731  # HT   OT   HT  
+    1843     112    1733    1732    1734  # HT   OT   HT  
+    1844     112    1736    1735    1737  # HT   OT   HT  
+    1845     112    1739    1738    1740  # HT   OT   HT  
+    1846     112    1742    1741    1743  # HT   OT   HT  
+    1847     112    1745    1744    1746  # HT   OT   HT  
+    1848     112    1748    1747    1749  # HT   OT   HT  
+    1849     112    1751    1750    1752  # HT   OT   HT  
+    1850     112    1754    1753    1755  # HT   OT   HT  
+    1851     112    1757    1756    1758  # HT   OT   HT  
+    1852     112    1760    1759    1761  # HT   OT   HT  
+    1853     112    1763    1762    1764  # HT   OT   HT  
+    1854     112    1766    1765    1767  # HT   OT   HT  
+    1855     112    1769    1768    1770  # HT   OT   HT  
+    1856     112    1772    1771    1773  # HT   OT   HT  
+    1857     112    1775    1774    1776  # HT   OT   HT  
+    1858     112    1778    1777    1779  # HT   OT   HT  
+    1859     112    1781    1780    1782  # HT   OT   HT  
+    1860     112    1784    1783    1785  # HT   OT   HT  
+    1861     112    1787    1786    1788  # HT   OT   HT  
+    1862     112    1790    1789    1791  # HT   OT   HT  
+    1863     112    1793    1792    1794  # HT   OT   HT  
+    1864     112    1796    1795    1797  # HT   OT   HT  
+    1865     112    1799    1798    1800  # HT   OT   HT  
+    1866     112    1802    1801    1803  # HT   OT   HT  
+    1867     112    1806    1805    1807  # HT   OT   HT  
+    1868     112    1809    1808    1810  # HT   OT   HT  
+    1869     112    1812    1811    1813  # HT   OT   HT  
+    1870     112    1815    1814    1816  # HT   OT   HT  
+    1871     112    1818    1817    1819  # HT   OT   HT  
+    1872     112    1821    1820    1822  # HT   OT   HT  
+    1873     112    1824    1823    1825  # HT   OT   HT  
+    1874     112    1827    1826    1828  # HT   OT   HT  
+    1875     112    1830    1829    1831  # HT   OT   HT  
+    1876     112    1833    1832    1834  # HT   OT   HT  
+    1877     112    1836    1835    1837  # HT   OT   HT  
+    1878     112    1839    1838    1840  # HT   OT   HT  
+    1879     112    1842    1841    1843  # HT   OT   HT  
+    1880     112    1845    1844    1846  # HT   OT   HT  
+    1881     112    1848    1847    1849  # HT   OT   HT  
+    1882     112    1851    1850    1852  # HT   OT   HT  
+    1883     112    1854    1853    1855  # HT   OT   HT  
+    1884     112    1857    1856    1858  # HT   OT   HT  
+    1885     112    1860    1859    1861  # HT   OT   HT  
+    1886     112    1863    1862    1864  # HT   OT   HT  
+    1887     112    1866    1865    1867  # HT   OT   HT  
+    1888     112    1869    1868    1870  # HT   OT   HT  
+    1889     112    1872    1871    1873  # HT   OT   HT  
+    1890     112    1875    1874    1876  # HT   OT   HT  
+    1891     112    1878    1877    1879  # HT   OT   HT  
+    1892     112    1881    1880    1882  # HT   OT   HT  
+    1893     112    1884    1883    1885  # HT   OT   HT  
+    1894     112    1887    1886    1888  # HT   OT   HT  
+    1895     112    1890    1889    1891  # HT   OT   HT  
+    1896     112    1893    1892    1894  # HT   OT   HT  
+    1897     112    1896    1895    1897  # HT   OT   HT  
+    1898     112    1899    1898    1900  # HT   OT   HT  
+    1899     112    1902    1901    1903  # HT   OT   HT  
+    1900     112    1905    1904    1906  # HT   OT   HT  
+    1901     112    1908    1907    1909  # HT   OT   HT  
+    1902     112    1911    1910    1912  # HT   OT   HT  
+    1903     112    1914    1913    1915  # HT   OT   HT  
+    1904     112    1917    1916    1918  # HT   OT   HT  
+    1905     112    1920    1919    1921  # HT   OT   HT  
+    1906     112    1923    1922    1924  # HT   OT   HT  
+    1907     112    1926    1925    1927  # HT   OT   HT  
+    1908     112    1929    1928    1930  # HT   OT   HT  
+    1909     112    1932    1931    1933  # HT   OT   HT  
+    1910     112    1935    1934    1936  # HT   OT   HT  
+    1911     112    1938    1937    1939  # HT   OT   HT  
+    1912     112    1941    1940    1942  # HT   OT   HT  
+    1913     112    1944    1943    1945  # HT   OT   HT  
+    1914     112    1947    1946    1948  # HT   OT   HT  
+    1915     112    1950    1949    1951  # HT   OT   HT  
+    1916     112    1953    1952    1954  # HT   OT   HT  
+    1917     112    1956    1955    1957  # HT   OT   HT  
+    1918     112    1959    1958    1960  # HT   OT   HT  
+    1919     112    1962    1961    1963  # HT   OT   HT  
+    1920     112    1965    1964    1966  # HT   OT   HT  
+    1921     112    1968    1967    1969  # HT   OT   HT  
+    1922     112    1971    1970    1972  # HT   OT   HT  
+    1923     112    1974    1973    1975  # HT   OT   HT  
+    1924     112    1977    1976    1978  # HT   OT   HT  
+    1925     112    1980    1979    1981  # HT   OT   HT  
+    1926     112    1983    1982    1984  # HT   OT   HT  
+    1927     112    1986    1985    1987  # HT   OT   HT  
+    1928     112    1989    1988    1990  # HT   OT   HT  
+    1929     112    1992    1991    1993  # HT   OT   HT  
+    1930     112    1995    1994    1996  # HT   OT   HT  
+    1931     112    1998    1997    1999  # HT   OT   HT  
+    1932     112    2001    2000    2002  # HT   OT   HT  
+    1933     112    2004    2003    2005  # HT   OT   HT  
+    1934     112    2007    2006    2008  # HT   OT   HT  
+    1935     112    2010    2009    2011  # HT   OT   HT  
+    1936     112    2013    2012    2014  # HT   OT   HT  
+    1937     112    2016    2015    2017  # HT   OT   HT  
+    1938     112    2019    2018    2020  # HT   OT   HT  
+    1939     112    2022    2021    2023  # HT   OT   HT  
+    1940     112    2025    2024    2026  # HT   OT   HT  
+    1941     112    2028    2027    2029  # HT   OT   HT  
+    1942     112    2031    2030    2032  # HT   OT   HT  
+    1943     112    2034    2033    2035  # HT   OT   HT  
+    1944     112    2037    2036    2038  # HT   OT   HT  
+    1945     112    2040    2039    2041  # HT   OT   HT  
+    1946     112    2043    2042    2044  # HT   OT   HT  
+    1947     112    2046    2045    2047  # HT   OT   HT  
+    1948     112    2049    2048    2050  # HT   OT   HT  
+    1949     112    2052    2051    2053  # HT   OT   HT  
+    1950     112    2055    2054    2056  # HT   OT   HT  
+    1951     112    2058    2057    2059  # HT   OT   HT  
+    1952     112    2061    2060    2062  # HT   OT   HT  
+    1953     112    2064    2063    2065  # HT   OT   HT  
+    1954     112    2067    2066    2068  # HT   OT   HT  
+    1955     112    2070    2069    2071  # HT   OT   HT  
+    1956     112    2073    2072    2074  # HT   OT   HT  
+    1957     112    2076    2075    2077  # HT   OT   HT  
+    1958     112    2079    2078    2080  # HT   OT   HT  
+    1959     112    2082    2081    2083  # HT   OT   HT  
+    1960     112    2085    2084    2086  # HT   OT   HT  
+    1961     112    2088    2087    2089  # HT   OT   HT  
+    1962     112    2091    2090    2092  # HT   OT   HT  
+    1963     112    2094    2093    2095  # HT   OT   HT  
+    1964     112    2097    2096    2098  # HT   OT   HT  
+    1965     112    2100    2099    2101  # HT   OT   HT  
+    1966     112    2103    2102    2104  # HT   OT   HT  
+    1967     112    2106    2105    2107  # HT   OT   HT  
+    1968     112    2109    2108    2110  # HT   OT   HT  
+    1969     112    2112    2111    2113  # HT   OT   HT  
+    1970     112    2115    2114    2116  # HT   OT   HT  
+    1971     112    2118    2117    2119  # HT   OT   HT  
+    1972     112    2121    2120    2122  # HT   OT   HT  
+    1973     112    2124    2123    2125  # HT   OT   HT  
+    1974     112    2127    2126    2128  # HT   OT   HT  
+    1975     112    2130    2129    2131  # HT   OT   HT  
+    1976     112    2133    2132    2134  # HT   OT   HT  
+    1977     112    2136    2135    2137  # HT   OT   HT  
+    1978     112    2139    2138    2140  # HT   OT   HT  
+    1979     112    2142    2141    2143  # HT   OT   HT  
+    1980     112    2145    2144    2146  # HT   OT   HT  
+    1981     112    2148    2147    2149  # HT   OT   HT  
+    1982     112    2151    2150    2152  # HT   OT   HT  
+    1983     112    2154    2153    2155  # HT   OT   HT  
+    1984     112    2157    2156    2158  # HT   OT   HT  
+    1985     112    2160    2159    2161  # HT   OT   HT  
+    1986     112    2163    2162    2164  # HT   OT   HT  
+    1987     112    2166    2165    2167  # HT   OT   HT  
+    1988     112    2169    2168    2170  # HT   OT   HT  
+    1989     112    2172    2171    2173  # HT   OT   HT  
+    1990     112    2175    2174    2176  # HT   OT   HT  
+    1991     112    2178    2177    2179  # HT   OT   HT  
+    1992     112    2181    2180    2182  # HT   OT   HT  
+    1993     112    2184    2183    2185  # HT   OT   HT  
+    1994     112    2187    2186    2188  # HT   OT   HT  
+    1995     112    2190    2189    2191  # HT   OT   HT  
+    1996     112    2193    2192    2194  # HT   OT   HT  
+    1997     112    2196    2195    2197  # HT   OT   HT  
+    1998     112    2199    2198    2200  # HT   OT   HT  
+    1999     112    2202    2201    2203  # HT   OT   HT  
+    2000     112    2205    2204    2206  # HT   OT   HT  
+    2001     112    2208    2207    2209  # HT   OT   HT  
+    2002     112    2211    2210    2212  # HT   OT   HT  
+    2003     112    2214    2213    2215  # HT   OT   HT  
+    2004     112    2217    2216    2218  # HT   OT   HT  
+    2005     112    2220    2219    2221  # HT   OT   HT  
+    2006     112    2223    2222    2224  # HT   OT   HT  
+    2007     112    2226    2225    2227  # HT   OT   HT  
+    2008     112    2229    2228    2230  # HT   OT   HT  
+    2009     112    2232    2231    2233  # HT   OT   HT  
+    2010     112    2235    2234    2236  # HT   OT   HT  
+    2011     112    2238    2237    2239  # HT   OT   HT  
+    2012     112    2241    2240    2242  # HT   OT   HT  
+    2013     112    2244    2243    2245  # HT   OT   HT  
+    2014     112    2247    2246    2248  # HT   OT   HT  
+    2015     112    2250    2249    2251  # HT   OT   HT  
+    2016     112    2253    2252    2254  # HT   OT   HT  
+    2017     112    2256    2255    2257  # HT   OT   HT  
+    2018     112    2259    2258    2260  # HT   OT   HT  
+    2019     112    2262    2261    2263  # HT   OT   HT  
+    2020     112    2265    2264    2266  # HT   OT   HT  
+    2021     112    2268    2267    2269  # HT   OT   HT  
+    2022     112    2271    2270    2272  # HT   OT   HT  
+    2023     112    2274    2273    2275  # HT   OT   HT  
+    2024     112    2277    2276    2278  # HT   OT   HT  
+    2025     112    2280    2279    2281  # HT   OT   HT  
+    2026     112    2283    2282    2284  # HT   OT   HT  
+    2027     112    2286    2285    2287  # HT   OT   HT  
+    2028     112    2289    2288    2290  # HT   OT   HT  
+    2029     112    2292    2291    2293  # HT   OT   HT  
+    2030     112    2295    2294    2296  # HT   OT   HT  
+    2031     112    2298    2297    2299  # HT   OT   HT  
+    2032     112    2301    2300    2302  # HT   OT   HT  
+    2033     112    2304    2303    2305  # HT   OT   HT  
+    2034     112    2307    2306    2308  # HT   OT   HT  
+    2035     112    2310    2309    2311  # HT   OT   HT  
+    2036     112    2313    2312    2314  # HT   OT   HT  
+    2037     112    2316    2315    2317  # HT   OT   HT  
+    2038     112    2319    2318    2320  # HT   OT   HT  
+    2039     112    2322    2321    2323  # HT   OT   HT  
+    2040     112    2325    2324    2326  # HT   OT   HT  
+    2041     112    2328    2327    2329  # HT   OT   HT  
+    2042     112    2331    2330    2332  # HT   OT   HT  
+    2043     112    2334    2333    2335  # HT   OT   HT  
+    2044     112    2337    2336    2338  # HT   OT   HT  
+    2045     112    2340    2339    2341  # HT   OT   HT  
+    2046     112    2343    2342    2344  # HT   OT   HT  
+    2047     112    2346    2345    2347  # HT   OT   HT  
+    2048     112    2349    2348    2350  # HT   OT   HT  
+    2049     112    2352    2351    2353  # HT   OT   HT  
+    2050     112    2355    2354    2356  # HT   OT   HT  
+    2051     112    2358    2357    2359  # HT   OT   HT  
+    2052     112    2361    2360    2362  # HT   OT   HT  
+    2053     112    2364    2363    2365  # HT   OT   HT  
+    2054     112    2367    2366    2368  # HT   OT   HT  
+    2055     112    2370    2369    2371  # HT   OT   HT  
+    2056     112    2373    2372    2374  # HT   OT   HT  
+    2057     112    2376    2375    2377  # HT   OT   HT  
+    2058     112    2379    2378    2380  # HT   OT   HT  
+    2059     112    2382    2381    2383  # HT   OT   HT  
+    2060     112    2385    2384    2386  # HT   OT   HT  
+    2061     112    2388    2387    2389  # HT   OT   HT  
+    2062     112    2391    2390    2392  # HT   OT   HT  
+    2063     112    2394    2393    2395  # HT   OT   HT  
+    2064     112    2397    2396    2398  # HT   OT   HT  
+    2065     112    2400    2399    2401  # HT   OT   HT  
+    2066     112    2403    2402    2404  # HT   OT   HT  
+    2067     112    2406    2405    2407  # HT   OT   HT  
+    2068     112    2409    2408    2410  # HT   OT   HT  
+    2069     112    2412    2411    2413  # HT   OT   HT  
+    2070     112    2415    2414    2416  # HT   OT   HT  
+    2071     112    2418    2417    2419  # HT   OT   HT  
+    2072     112    2421    2420    2422  # HT   OT   HT  
+    2073     112    2424    2423    2425  # HT   OT   HT  
+    2074     112    2427    2426    2428  # HT   OT   HT  
+    2075     112    2430    2429    2431  # HT   OT   HT  
+    2076     112    2433    2432    2434  # HT   OT   HT  
+    2077     112    2436    2435    2437  # HT   OT   HT  
+    2078     112    2439    2438    2440  # HT   OT   HT  
+    2079     112    2442    2441    2443  # HT   OT   HT  
+    2080     112    2445    2444    2446  # HT   OT   HT  
+    2081     112    2448    2447    2449  # HT   OT   HT  
+    2082     112    2451    2450    2452  # HT   OT   HT  
+    2083     112    2454    2453    2455  # HT   OT   HT  
+    2084     112    2457    2456    2458  # HT   OT   HT  
+    2085     112    2460    2459    2461  # HT   OT   HT  
+    2086     112    2463    2462    2464  # HT   OT   HT  
+    2087     112    2466    2465    2467  # HT   OT   HT  
+    2088     112    2469    2468    2470  # HT   OT   HT  
+    2089     112    2472    2471    2473  # HT   OT   HT  
+    2090     112    2475    2474    2476  # HT   OT   HT  
+    2091     112    2478    2477    2479  # HT   OT   HT  
+    2092     112    2481    2480    2482  # HT   OT   HT  
+    2093     112    2484    2483    2485  # HT   OT   HT  
+    2094     112    2487    2486    2488  # HT   OT   HT  
+    2095     112    2490    2489    2491  # HT   OT   HT  
+    2096     112    2493    2492    2494  # HT   OT   HT  
+    2097     112    2496    2495    2497  # HT   OT   HT  
     2098     112    2499    2498    2500  # HT   OT   HT  
     2099     112    2502    2501    2503  # HT   OT   HT  
     2100     112    2505    2504    2506  # HT   OT   HT  
@@ -10612,3 +10613,59 @@ Impropers
      136       5     850     847     852     851  # CC   CT2  OC   OC  
      137       3     853     842     855     854  # CC   CT1  OC   OC  
 
+CMAP
+
+       1       1      18      20      22      32      34
+       2       1      32      34      36      53      55
+       3       1      53      55      57      75      77
+       4       1      75      77      79      94      96
+       5       1      94      96      98     113     115
+       6       1     113     115     117     132     134
+       7       1     132     134     136     146     148
+       8       5     146     148     150     153     155
+       9       1     153     155     157     175     177
+      10       1     175     177     179     189     191
+      11       1     189     191     193     208     210
+      12       1     208     210     212     230     232
+      13       5     230     232     234     237     239
+      14       1     237     239     241     252     254
+      15       1     252     254     256     266     268
+      16       1     266     268     270     280     282
+      17       1     280     282     284     294     296
+      18       1     294     296     298     309     311
+      19       1     309     311     313     319     321
+      20       1     319     321     323     335     337
+      21       1     335     337     339     347     349
+      22       1     347     349     351     357     359
+      23       1     357     359     361     367     369
+      24       1     367     369     371     381     383
+      25       1     381     383     385     391     393
+      26       1     391     393     395     406     408
+      27       1     406     408     410     428     430
+      28       1     428     430     432     444     446
+      29       1     444     446     448     464     466
+      30       1     464     466     468     486     488
+      31       1     486     488     490     503     505
+      32       1     503     505     507     524     526
+      33       1     524     526     528     534     536
+      34       1     534     536     538     548     550
+      35       1     548     550     552     560     562
+      36       1     560     562     564     574     576
+      37       5     574     576     578     581     583
+      38       1     581     583     585     597     599
+      39       1     597     599     601     609     611
+      40       5     609     611     613     616     618
+      41       1     616     618     620     631     633
+      42       1     631     633     635     655     657
+      43       1     655     657     659     669     671
+      44       1     669     671     673     690     692
+      45       1     690     692     694     702     704
+      46       1     702     704     706     714     716
+      47       1     714     716     718     724     726
+      48       1     724     726     728     738     740
+      49       1     738     740     742     760     762
+      50       1     760     762     764     774     776
+      51       1     774     776     778     794     796
+      52       1     794     796     798     808     810
+      53       1     808     810     812     824     826
+      54       1     824     826     828     838     840
diff --git a/tools/ch2lmp/example-cmap/1gb1.in b/tools/ch2lmp/example-cmap/1gb1.in
index d7e8cbb042..39f6a3272a 100644
--- a/tools/ch2lmp/example-cmap/1gb1.in
+++ b/tools/ch2lmp/example-cmap/1gb1.in
@@ -1,5 +1,5 @@
-# Created by charmm2lammps v1.9.1 on Wed Oct  5 18:08:55 EDT 2016
-# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1
+# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018
+# Command: charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1
 
 units           real
 neigh_modify    delay 2 every 1
@@ -14,7 +14,10 @@ pair_style      lj/charmm/coul/long 8 12
 pair_modify     mix arithmetic
 kspace_style    pppm 1e-6
 
-read_data       1gb1.data
+# Modify following line to point to the desired CMAP file
+fix             cmap all cmap charmm36.cmap
+fix_modify      cmap energy yes
+read_data       1gb1.data fix cmap crossterm CMAP
 
 special_bonds   charmm
 thermo          10
diff --git a/tools/ch2lmp/example-cmap/1gb1.log b/tools/ch2lmp/example-cmap/1gb1.log
index 9561b2ee06..aba0c4cb6a 100644
--- a/tools/ch2lmp/example-cmap/1gb1.log
+++ b/tools/ch2lmp/example-cmap/1gb1.log
@@ -1,8 +1,8 @@
-LAMMPS (5 Oct 2016)
-package omp 0
-WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123)
-# Created by charmm2lammps v1.9.1 on Wed Oct  5 18:08:55 EDT 2016
-# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1
+LAMMPS (17 Jan 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+  using 1 OpenMP thread(s) per MPI task
+# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018
+# Command: charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1
 
 units           real
 neigh_modify    delay 2 every 1
@@ -17,9 +17,13 @@ pair_style      lj/charmm/coul/long 8 12
 pair_modify     mix arithmetic
 kspace_style    pppm 1e-6
 
-read_data       1gb1.data
+# Modify following line to point to the desired CMAP file
+fix             cmap all cmap charmm36.cmap
+Reading potential file charmm36.cmap with DATE: 2016-09-26
+fix_modify      cmap energy yes
+read_data       1gb1.data fix cmap crossterm CMAP
   orthogonal box = (-20.8413 -14.5892 -13.805) to (23.4963 14.9692 10.827)
-  2 by 2 by 2 MPI processor grid
+  2 by 2 by 1 MPI processor grid
   reading atoms ...
   2833 atoms
   scanning bonds ...
@@ -49,91 +53,95 @@ thermo_style    multi
 timestep        1.0
 
 minimize 0.0 0.0 50 200
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
 PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
   G vector (1/distance) = 0.278254
   grid = 45 32 30
   stencil order = 5
   estimated absolute RMS force accuracy = 0.000317429
   estimated relative force accuracy = 9.55928e-07
   using double precision FFTs
-  3d grid and FFT values/proc = 15180 5760
-Last active /omp style is kspace_style pppm/omp
+  3d grid and FFT values/proc = 25530 11520
 Neighbor list info ...
-  1 neighbor list requests
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 14
   ghost atom cutoff = 14
-  binsize = 7 -> bins = 7 5 4
-Memory usage per processor = 19.7492 Mbytes
+  binsize = 7, bins = 7 5 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/charmm/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 24.54 | 24.61 | 24.65 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3599.1065 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -3599.1065 E_bond   =       169.6834 E_angle  =       103.6483 
-E_dihed  =       583.9669 E_impro  =         0.0335 E_vdwl   =      -776.0899 
-E_coul   =     35419.6941 E_long   =    -39100.0428 Press    =      3623.5803 
----------------- Step       10 ----- CPU =      0.2563 (sec) ----------------
-TotEng   =     -5168.1778 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -5168.1778 E_bond   =       120.7538 E_angle  =       171.5023 
-E_dihed  =       583.0143 E_impro  =         6.5958 E_vdwl   =     -1034.8022 
-E_coul   =     34737.4006 E_long   =    -39752.6424 Press    =    -10232.1944 
----------------- Step       20 ----- CPU =      0.4597 (sec) ----------------
-TotEng   =     -5784.4945 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -5784.4945 E_bond   =       110.1359 E_angle  =       262.6659 
-E_dihed  =       573.8164 E_impro  =         8.5071 E_vdwl   =     -1050.9646 
-E_coul   =     34464.2659 E_long   =    -40152.9212 Press    =    -10843.0328 
----------------- Step       30 ----- CPU =      0.6813 (sec) ----------------
-TotEng   =     -6342.0862 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -6342.0862 E_bond   =       146.0247 E_angle  =       272.7224 
-E_dihed  =       557.6616 E_impro  =         7.1074 E_vdwl   =      -984.4028 
-E_coul   =     34031.1722 E_long   =    -40372.3718 Press    =    -13674.9873 
----------------- Step       40 ----- CPU =      0.8599 (sec) ----------------
-TotEng   =     -6821.3956 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -6821.3956 E_bond   =       147.4491 E_angle  =       271.5247 
-E_dihed  =       548.2429 E_impro  =         7.1832 E_vdwl   =      -873.4714 
-E_coul   =     33514.8072 E_long   =    -40437.1312 Press    =    -12024.8390 
----------------- Step       50 ----- CPU =      1.0662 (sec) ----------------
-TotEng   =     -7278.3435 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -7278.3435 E_bond   =       181.9934 E_angle  =       288.9107 
-E_dihed  =       541.0050 E_impro  =         7.1673 E_vdwl   =      -501.3825 
-E_coul   =     32665.6923 E_long   =    -40461.7297 Press    =    -10391.9829 
-Loop time of 1.06631 on 8 procs for 50 steps with 2833 atoms
+TotEng   =     -3304.5599 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -3304.5599 E_bond   =       169.6834 E_angle  =       103.6483 
+E_dihed  =       583.9669 E_impro  =         0.0335 E_vdwl   =      -776.3982 
+E_coul   =     35482.9694 E_long   =    -38851.5191 Press    =      3844.7433 
+---------------- Step       10 ----- CPU =      0.3473 (sec) ----------------
+TotEng   =     -4930.6259 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -4930.6259 E_bond   =       104.7992 E_angle  =       181.4386 
+E_dihed  =       584.0895 E_impro  =         7.5537 E_vdwl   =     -1028.4574 
+E_coul   =     34837.9592 E_long   =    -39590.5863 Press    =     -8420.5689 
+---------------- Step       20 ----- CPU =      0.7554 (sec) ----------------
+TotEng   =     -5457.1158 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -5457.1158 E_bond   =       121.1716 E_angle  =       243.0784 
+E_dihed  =       580.3183 E_impro  =         8.9483 E_vdwl   =     -1040.3321 
+E_coul   =     34593.3894 E_long   =    -39923.3583 Press    =     -9942.5587 
+---------------- Step       30 ----- CPU =      1.1694 (sec) ----------------
+TotEng   =     -6057.2086 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -6057.2086 E_bond   =       120.1005 E_angle  =       267.0579 
+E_dihed  =       570.6124 E_impro  =         9.3921 E_vdwl   =     -1025.6144 
+E_coul   =     34318.6209 E_long   =    -40277.2340 Press    =    -11617.6026 
+---------------- Step       40 ----- CPU =      1.6505 (sec) ----------------
+TotEng   =     -6520.0628 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -6520.0628 E_bond   =       135.8622 E_angle  =       293.3665 
+E_dihed  =       558.0537 E_impro  =         8.6211 E_vdwl   =      -968.6884 
+E_coul   =     33877.9402 E_long   =    -40381.7851 Press    =    -12652.4710 
+---------------- Step       50 ----- CPU =      2.1052 (sec) ----------------
+TotEng   =     -6931.3243 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -6931.3243 E_bond   =       147.5166 E_angle  =       290.5234 
+E_dihed  =       550.9597 E_impro  =         9.4741 E_vdwl   =      -794.7620 
+E_coul   =     33347.2827 E_long   =    -40437.2965 Press    =    -11322.9412 
+Loop time of 2.10544 on 4 procs for 50 steps with 2833 atoms
 
-99.3% CPU use with 8 MPI tasks x 1 OpenMP threads
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = max iterations
   Energy initial, next-to-last, final = 
-        -3599.10649881     -7238.80368107     -7278.34352699
-  Force two-norm initial, final = 1109.81 247.325
-  Force max component initial, final = 107.492 37.5055
-  Final line search alpha, max atom move = 0.00133024 0.0498915
-  Iterations, force evaluations = 50 87
+        -3304.55988409     -6893.73171135     -6931.32434601
+  Force two-norm initial, final = 1135.31 300.792
+  Force max component initial, final = 107.634 93.2558
+  Final line search alpha, max atom move = 0.00152738 0.142437
+  Iterations, force evaluations = 50 82
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.46313    | 0.53526    | 0.61611    |   6.9 | 50.20
-Bond    | 0.0070326  | 0.01008    | 0.013407   |   1.8 |  0.95
-Kspace  | 0.3364     | 0.41785    | 0.49165    |   8.0 | 39.19
-Neigh   | 0.035014   | 0.035175   | 0.035337   |   0.1 |  3.30
-Comm    | 0.058533   | 0.05973    | 0.060792   |   0.3 |  5.60
-Output  | 0.00039005 | 0.00040504 | 0.00049496 |   0.2 |  0.04
-Modify  | 0.0015707  | 0.0022006  | 0.0025775  |   0.6 |  0.21
-Other   |            | 0.005615   |            |       |  0.53
+Pair    | 1.5485     | 1.5674     | 1.5856     |   1.4 | 74.44
+Bond    | 0.017887   | 0.020853   | 0.024278   |   1.6 |  0.99
+Kspace  | 0.41442    | 0.43099    | 0.45053    |   2.5 | 20.47
+Neigh   | 0.052102   | 0.052125   | 0.052147   |   0.0 |  2.48
+Comm    | 0.023884   | 0.024002   | 0.024059   |   0.0 |  1.14
+Output  | 0.00030303 | 0.00051945 | 0.0011663  |   0.0 |  0.02
+Modify  | 0.0015671  | 0.0018674  | 0.0021205  |   0.5 |  0.09
+Other   |            | 0.007689   |            |       |  0.37
 
-Nlocal:    354.125 ave 376 max 344 min
-Histogram: 3 1 0 1 2 0 0 0 0 1
-Nghost:    7405 ave 7531 max 7307 min
-Histogram: 1 2 1 0 0 1 1 1 0 1
-Neighs:    178281 ave 194848 max 158123 min
-Histogram: 2 0 1 0 0 1 0 1 2 1
+Nlocal:    708.25 ave 728 max 693 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+Nghost:    9301.25 ave 9410 max 9200 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs:    356382 ave 367163 max 347323 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
 
-Total # of neighbors = 1426250
-Ave neighs/atom = 503.442
+Total # of neighbors = 1425526
+Ave neighs/atom = 503.186
 Ave special neighs/atom = 4.67702
-Neighbor list builds = 4
+Neighbor list builds = 3
 Dangerous builds = 0
 
 reset_timestep  0
@@ -152,105 +160,97 @@ dump_modify     1 image yes scale yes
 thermo          100
 run             1000
 PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
   G vector (1/distance) = 0.278254
   grid = 45 32 30
   stencil order = 5
   estimated absolute RMS force accuracy = 0.000317429
   estimated relative force accuracy = 9.55928e-07
   using double precision FFTs
-  3d grid and FFT values/proc = 15180 5760
-Last active /omp style is kspace_style pppm/omp
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 2 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 7 5 4
-Memory usage per processor = 20.5221 Mbytes
+  3d grid and FFT values/proc = 25530 11520
+Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.4 | 25.44 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -7547.0017 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -7547.0017 E_bond   =        52.4535 E_angle  =       149.7924 
-E_dihed  =       541.0050 E_impro  =         7.1673 E_vdwl   =      -501.3825 
-E_coul   =     32665.6923 E_long   =    -40461.7297 Press    =     -9600.9476 
----------------- Step      100 ----- CPU =      0.8242 (sec) ----------------
-TotEng   =     -7049.9503 KinEng   =       688.1123 Temp     =       113.4757 
-PotEng   =     -7738.0625 E_bond   =        53.8035 E_angle  =       139.7846 
-E_dihed  =       529.5460 E_impro  =         6.1806 E_vdwl   =        52.8666 
-E_coul   =     31951.7370 E_long   =    -40471.9810 Press    =     -5991.4443 
----------------- Step      200 ----- CPU =      1.6765 (sec) ----------------
-TotEng   =     -7050.0350 KinEng   =       956.0848 Temp     =       157.6667 
-PotEng   =     -8006.1198 E_bond   =        47.1331 E_angle  =       140.9769 
-E_dihed  =       517.5474 E_impro  =         5.7244 E_vdwl   =       635.2166 
-E_coul   =     31127.8100 E_long   =    -40480.5282 Press    =      -920.9624 
----------------- Step      300 ----- CPU =      2.5246 (sec) ----------------
-TotEng   =     -7050.0984 KinEng   =      1049.7346 Temp     =       173.1104 
-PotEng   =     -8099.8330 E_bond   =        47.4551 E_angle  =       156.5090 
-E_dihed  =       520.6006 E_impro  =         9.4008 E_vdwl   =       451.0904 
-E_coul   =     31202.3817 E_long   =    -40487.2707 Press    =     -2352.9550 
----------------- Step      400 ----- CPU =      3.3982 (sec) ----------------
-TotEng   =     -7050.1671 KinEng   =      1099.2465 Temp     =       181.2753 
-PotEng   =     -8149.4136 E_bond   =        56.6375 E_angle  =       164.5897 
-E_dihed  =       528.8356 E_impro  =         8.8390 E_vdwl   =       525.0114 
-E_coul   =     31060.0380 E_long   =    -40493.3650 Press    =     -2146.9087 
----------------- Step      500 ----- CPU =      4.2800 (sec) ----------------
-TotEng   =     -7050.2027 KinEng   =      1134.4924 Temp     =       187.0877 
-PotEng   =     -8184.6951 E_bond   =        53.5903 E_angle  =       169.1090 
-E_dihed  =       522.9488 E_impro  =         7.9830 E_vdwl   =       496.8404 
-E_coul   =     31058.9967 E_long   =    -40494.1633 Press    =     -2537.1829 
----------------- Step      600 ----- CPU =      5.1548 (sec) ----------------
-TotEng   =     -7050.1894 KinEng   =      1122.6756 Temp     =       185.1390 
-PotEng   =     -8172.8649 E_bond   =        47.9283 E_angle  =       168.7967 
-E_dihed  =       518.7200 E_impro  =         9.2011 E_vdwl   =       499.6778 
-E_coul   =     31076.1916 E_long   =    -40493.3805 Press    =     -1939.2216 
----------------- Step      700 ----- CPU =      6.0377 (sec) ----------------
-TotEng   =     -7050.2850 KinEng   =      1154.4452 Temp     =       190.3781 
-PotEng   =     -8204.7301 E_bond   =        54.3594 E_angle  =       183.8772 
-E_dihed  =       513.0797 E_impro  =         9.6842 E_vdwl   =       522.0052 
-E_coul   =     31008.3632 E_long   =    -40496.0990 Press    =     -2059.4885 
----------------- Step      800 ----- CPU =      6.9161 (sec) ----------------
-TotEng   =     -7050.2852 KinEng   =      1146.2741 Temp     =       189.0306 
-PotEng   =     -8196.5593 E_bond   =        48.8126 E_angle  =       171.3411 
-E_dihed  =       525.8682 E_impro  =        10.5588 E_vdwl   =       538.6905 
-E_coul   =     31003.8447 E_long   =    -40495.6752 Press    =     -1458.5181 
----------------- Step      900 ----- CPU =      7.8101 (sec) ----------------
-TotEng   =     -7050.3025 KinEng   =      1154.2134 Temp     =       190.3398 
-PotEng   =     -8204.5159 E_bond   =        51.1010 E_angle  =       177.9642 
-E_dihed  =       520.6908 E_impro  =         8.9539 E_vdwl   =       521.5994 
-E_coul   =     31012.6307 E_long   =    -40497.4560 Press    =     -1683.9131 
----------------- Step     1000 ----- CPU =      8.7313 (sec) ----------------
-TotEng   =     -7050.3166 KinEng   =      1179.9351 Temp     =       194.5816 
-PotEng   =     -8230.2517 E_bond   =        57.8905 E_angle  =       190.1556 
-E_dihed  =       518.1288 E_impro  =        10.0403 E_vdwl   =       557.6413 
-E_coul   =     30933.6472 E_long   =    -40497.7554 Press    =     -1643.1247 
-Loop time of 8.73139 on 8 procs for 1000 steps with 2833 atoms
+TotEng   =     -7157.1195 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -7157.1195 E_bond   =        59.0052 E_angle  =       144.8137 
+E_dihed  =       550.9597 E_impro  =         9.4741 E_vdwl   =      -794.7620 
+E_coul   =     33347.2827 E_long   =    -40437.2965 Press    =    -11653.0907 
+---------------- Step      100 ----- CPU =      2.0713 (sec) ----------------
+TotEng   =     -6731.9859 KinEng   =       736.6132 Temp     =       121.4739 
+PotEng   =     -7468.5991 E_bond   =        51.6809 E_angle  =       141.9715 
+E_dihed  =       539.0053 E_impro  =         6.5800 E_vdwl   =      -138.7778 
+E_coul   =     32438.3099 E_long   =    -40470.2744 Press    =     -6545.1453 
+---------------- Step      200 ----- CPU =      4.1194 (sec) ----------------
+TotEng   =     -6732.1577 KinEng   =      1137.9916 Temp     =       187.6647 
+PotEng   =     -7870.1494 E_bond   =        54.1322 E_angle  =       155.0534 
+E_dihed  =       530.3471 E_impro  =         6.0821 E_vdwl   =       581.9109 
+E_coul   =     31309.7031 E_long   =    -40477.5339 Press    =     -1108.1567 
+---------------- Step      300 ----- CPU =      6.2051 (sec) ----------------
+TotEng   =     -6732.2356 KinEng   =      1205.1394 Temp     =       198.7380 
+PotEng   =     -7937.3749 E_bond   =        50.7295 E_angle  =       154.0262 
+E_dihed  =       541.0277 E_impro  =         9.6153 E_vdwl   =       553.9794 
+E_coul   =     31264.5100 E_long   =    -40483.0651 Press    =     -1179.2736 
+---------------- Step      400 ----- CPU =      8.3309 (sec) ----------------
+TotEng   =     -6732.3498 KinEng   =      1263.7920 Temp     =       208.4103 
+PotEng   =     -7996.1418 E_bond   =        59.5441 E_angle  =       159.8690 
+E_dihed  =       531.3170 E_impro  =         9.8105 E_vdwl   =       572.2021 
+E_coul   =     31187.5411 E_long   =    -40486.5450 Press    =     -1312.0304 
+---------------- Step      500 ----- CPU =     10.5236 (sec) ----------------
+TotEng   =     -6732.2697 KinEng   =      1225.7309 Temp     =       202.1337 
+PotEng   =     -7958.0006 E_bond   =        52.7184 E_angle  =       169.2353 
+E_dihed  =       529.7384 E_impro  =        10.4859 E_vdwl   =       489.7017 
+E_coul   =     31300.5731 E_long   =    -40480.8862 Press    =     -1431.7699 
+---------------- Step      600 ----- CPU =     12.7351 (sec) ----------------
+TotEng   =     -6732.2989 KinEng   =      1238.7683 Temp     =       204.2837 
+PotEng   =     -7971.0672 E_bond   =        56.2994 E_angle  =       173.1005 
+E_dihed  =       530.0426 E_impro  =        10.5372 E_vdwl   =       535.7865 
+E_coul   =     31234.7342 E_long   =    -40486.0690 Press    =     -1402.7109 
+---------------- Step      700 ----- CPU =     14.9715 (sec) ----------------
+TotEng   =     -6732.3516 KinEng   =      1309.3540 Temp     =       215.9239 
+PotEng   =     -8041.7056 E_bond   =        59.3741 E_angle  =       177.8374 
+E_dihed  =       526.2153 E_impro  =        12.2105 E_vdwl   =       536.7845 
+E_coul   =     31152.4306 E_long   =    -40484.9510 Press    =     -1448.7774 
+---------------- Step      800 ----- CPU =     17.2110 (sec) ----------------
+TotEng   =     -6732.3114 KinEng   =      1299.2723 Temp     =       214.2613 
+PotEng   =     -8031.5837 E_bond   =        55.8605 E_angle  =       178.5243 
+E_dihed  =       534.2468 E_impro  =        11.5427 E_vdwl   =       560.2428 
+E_coul   =     31143.0967 E_long   =    -40486.6330 Press    =      -737.0231 
+---------------- Step      900 ----- CPU =     19.4334 (sec) ----------------
+TotEng   =     -6732.4712 KinEng   =      1299.4505 Temp     =       214.2907 
+PotEng   =     -8031.9217 E_bond   =        61.2314 E_angle  =       181.8029 
+E_dihed  =       536.4906 E_impro  =        12.4741 E_vdwl   =       475.8515 
+E_coul   =     31223.2733 E_long   =    -40494.0221 Press    =     -1853.8183 
+---------------- Step     1000 ----- CPU =     21.6519 (sec) ----------------
+TotEng   =     -6732.4953 KinEng   =      1325.4723 Temp     =       218.5819 
+PotEng   =     -8057.9676 E_bond   =        55.0903 E_angle  =       187.1899 
+E_dihed  =       524.1709 E_impro  =        13.3778 E_vdwl   =       510.4710 
+E_coul   =     31176.6501 E_long   =    -40497.1637 Press    =     -1649.1418 
+Loop time of 21.6521 on 4 procs for 1000 steps with 2833 atoms
 
-Performance: 9.895 ns/day, 2.425 hours/ns, 114.529 timesteps/s
-99.6% CPU use with 8 MPI tasks x 1 OpenMP threads
+Performance: 3.990 ns/day, 6.014 hours/ns, 46.185 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.2841     | 3.856      | 4.393      |  17.3 | 44.16
-Bond    | 0.041216   | 0.074389   | 0.11041    |   7.2 |  0.85
-Kspace  | 2.8668     | 3.4354     | 4.0036     |  18.9 | 39.35
-Neigh   | 0.3024     | 0.30315    | 0.30402    |   0.1 |  3.47
-Comm    | 0.58794    | 0.60511    | 0.61362    |   1.0 |  6.93
-Output  | 0.010607   | 0.010696   | 0.010783   |   0.0 |  0.12
-Modify  | 0.40802    | 0.41482    | 0.42598    |   0.8 |  4.75
-Other   |            | 0.03184    |            |       |  0.36
+Pair    | 13.758     | 14.312     | 14.767     |  11.1 | 66.10
+Bond    | 0.14719    | 0.17763    | 0.21239    |   5.5 |  0.82
+Kspace  | 5.0774     | 5.5813     | 6.2275     |  18.7 | 25.78
+Neigh   | 0.81074    | 0.8116     | 0.81234    |   0.1 |  3.75
+Comm    | 0.28366    | 0.34314    | 0.41466    |  10.2 |  1.58
+Output  | 0.018707   | 0.019262   | 0.020673   |   0.6 |  0.09
+Modify  | 0.33949    | 0.35308    | 0.36488    |   1.7 |  1.63
+Other   |            | 0.05392    |            |       |  0.25
 
-Nlocal:    354.125 ave 390 max 323 min
-Histogram: 2 0 2 0 1 0 0 0 1 2
-Nghost:    7219.12 ave 7453 max 6941 min
-Histogram: 1 1 1 1 0 0 0 0 2 2
-Neighs:    179095 ave 217661 max 144647 min
-Histogram: 1 0 1 1 1 2 1 0 0 1
+Nlocal:    708.25 ave 747 max 669 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Nghost:    9164.5 ave 9383 max 8916 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs:    357504 ave 379770 max 327897 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
 
-Total # of neighbors = 1432758
-Ave neighs/atom = 505.739
+Total # of neighbors = 1430018
+Ave neighs/atom = 504.772
 Ave special neighs/atom = 4.67702
-Neighbor list builds = 39
+Neighbor list builds = 40
 Dangerous builds = 0
-Total wall time: 0:00:09
+Total wall time: 0:00:23
diff --git a/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb b/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb
index 43567c490a..c8f73e1e53 100644
--- a/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb
+++ b/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb
@@ -1,6 +1,6 @@
 REMARK  
 REMARK  CONTROL PDB 1gb1_ctrl.pdb
-REMARK  CREATED BY charmm2lammps v1.9.1 ON Wed Oct  5 18:08:54 EDT 2016
+REMARK  CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:50:21 EST 2018
 REMARK  
 ATOM      1  N   MET     1     -14.136   1.321   3.616  1.00   0.0      PROA
 ATOM      2  HT1 MET     1     -14.508   1.808   4.456  1.00   0.0      PROA
@@ -887,1618 +887,1618 @@ ATOM    882 HT   HOH   121     -20.366 -12.771 -2.7206  1.00  0.00      WATR
 ATOM    883 OT   HOH   122     -17.146 -10.894 -2.7206  1.00  0.00      WATR
 ATOM    884 HT   HOH   122     -16.389 -10.308 -2.7206  1.00  0.00      WATR
 ATOM    885 HT   HOH   122     -17.903 -10.308 -2.7206  1.00  0.00      WATR
-ATOM    886 OT   HOH   123     -17.146 -13.357 -0.2573  1.00  0.00      WATR
-ATOM    887 HT   HOH   123     -16.389 -12.771 -0.2573  1.00  0.00      WATR
-ATOM    888 HT   HOH   123     -17.903 -12.771 -0.2573  1.00  0.00      WATR
-ATOM    889 OT   HOH   124     -19.609 -10.894 -0.2573  1.00  0.00      WATR
-ATOM    890 HT   HOH   124     -18.852 -10.308 -0.2573  1.00  0.00      WATR
-ATOM    891 HT   HOH   124     -20.366 -10.308 -0.2573  1.00  0.00      WATR
-ATOM    892 OT   HOH   125     -19.609 -13.357 2.20580  1.00  0.00      WATR
-ATOM    893 HT   HOH   125     -18.852 -12.771 2.20580  1.00  0.00      WATR
-ATOM    894 HT   HOH   125     -20.366 -12.771 2.20580  1.00  0.00      WATR
-ATOM    895 OT   HOH   126     -17.146 -10.894 2.20580  1.00  0.00      WATR
-ATOM    896 HT   HOH   126     -16.389 -10.308 2.20580  1.00  0.00      WATR
-ATOM    897 HT   HOH   126     -17.903 -10.308 2.20580  1.00  0.00      WATR
-ATOM    898 OT   HOH   127     -17.146 -13.357 4.66901  1.00  0.00      WATR
-ATOM    899 HT   HOH   127     -16.389 -12.771 4.66901  1.00  0.00      WATR
-ATOM    900 HT   HOH   127     -17.903 -12.771 4.66901  1.00  0.00      WATR
-ATOM    901 OT   HOH   128     -19.609 -10.894 4.66901  1.00  0.00      WATR
-ATOM    902 HT   HOH   128     -18.852 -10.308 4.66901  1.00  0.00      WATR
-ATOM    903 HT   HOH   128     -20.366 -10.308 4.66901  1.00  0.00      WATR
-ATOM    904 OT   HOH   129     -19.609 -13.357 7.13221  1.00  0.00      WATR
-ATOM    905 HT   HOH   129     -18.852 -12.771 7.13221  1.00  0.00      WATR
-ATOM    906 HT   HOH   129     -20.366 -12.771 7.13221  1.00  0.00      WATR
-ATOM    907 OT   HOH   130     -17.146 -10.894 7.13221  1.00  0.00      WATR
-ATOM    908 HT   HOH   130     -16.389 -10.308 7.13221  1.00  0.00      WATR
-ATOM    909 HT   HOH   130     -17.903 -10.308 7.13221  1.00  0.00      WATR
-ATOM    910 OT   HOH   131     -17.146 -13.357 9.59542  1.00  0.00      WATR
-ATOM    911 HT   HOH   131     -16.389 -12.771 9.59542  1.00  0.00      WATR
-ATOM    912 HT   HOH   131     -17.903 -12.771 9.59542  1.00  0.00      WATR
-ATOM    913 OT   HOH   132     -19.609 -10.894 9.59542  1.00  0.00      WATR
-ATOM    914 HT   HOH   132     -18.852 -10.308 9.59542  1.00  0.00      WATR
-ATOM    915 HT   HOH   132     -20.366 -10.308 9.59542  1.00  0.00      WATR
-ATOM    916 OT   HOH   133     -19.609 -8.4312 -12.573  1.00  0.00      WATR
-ATOM    917 HT   HOH   133     -18.852 -7.8453 -12.573  1.00  0.00      WATR
-ATOM    918 HT   HOH   133     -20.366 -7.8453 -12.573  1.00  0.00      WATR
-ATOM    919 OT   HOH   134     -17.146 -5.9680 -12.573  1.00  0.00      WATR
-ATOM    920 HT   HOH   134     -16.389 -5.3821 -12.573  1.00  0.00      WATR
-ATOM    921 HT   HOH   134     -17.903 -5.3821 -12.573  1.00  0.00      WATR
-ATOM    922 OT   HOH   135     -17.146 -8.4312 -10.110  1.00  0.00      WATR
-ATOM    923 HT   HOH   135     -16.389 -7.8453 -10.110  1.00  0.00      WATR
-ATOM    924 HT   HOH   135     -17.903 -7.8453 -10.110  1.00  0.00      WATR
-ATOM    925 OT   HOH   136     -19.609 -5.9680 -10.110  1.00  0.00      WATR
-ATOM    926 HT   HOH   136     -18.852 -5.3821 -10.110  1.00  0.00      WATR
-ATOM    927 HT   HOH   136     -20.366 -5.3821 -10.110  1.00  0.00      WATR
-ATOM    928 OT   HOH   137     -19.609 -8.4312 -7.6470  1.00  0.00      WATR
-ATOM    929 HT   HOH   137     -18.852 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM    930 HT   HOH   137     -20.366 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM    931 OT   HOH   138     -17.146 -5.9680 -7.6470  1.00  0.00      WATR
-ATOM    932 HT   HOH   138     -16.389 -5.3821 -7.6470  1.00  0.00      WATR
-ATOM    933 HT   HOH   138     -17.903 -5.3821 -7.6470  1.00  0.00      WATR
-ATOM    934 OT   HOH   139     -17.146 -8.4312 -5.1838  1.00  0.00      WATR
-ATOM    935 HT   HOH   139     -16.389 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM    936 HT   HOH   139     -17.903 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM    937 OT   HOH   140     -19.609 -5.9680 -5.1838  1.00  0.00      WATR
-ATOM    938 HT   HOH   140     -18.852 -5.3821 -5.1838  1.00  0.00      WATR
-ATOM    939 HT   HOH   140     -20.366 -5.3821 -5.1838  1.00  0.00      WATR
-ATOM    940 OT   HOH   141     -19.609 -8.4312 -2.7206  1.00  0.00      WATR
-ATOM    941 HT   HOH   141     -18.852 -7.8453 -2.7206  1.00  0.00      WATR
-ATOM    942 HT   HOH   141     -20.366 -7.8453 -2.7206  1.00  0.00      WATR
-ATOM    943 OT   HOH   142     -17.146 -5.9680 -2.7206  1.00  0.00      WATR
-ATOM    944 HT   HOH   142     -16.389 -5.3821 -2.7206  1.00  0.00      WATR
-ATOM    945 HT   HOH   142     -17.903 -5.3821 -2.7206  1.00  0.00      WATR
-ATOM    946 OT   HOH   143     -17.146 -8.4312 -0.2573  1.00  0.00      WATR
-ATOM    947 HT   HOH   143     -16.389 -7.8453 -0.2573  1.00  0.00      WATR
-ATOM    948 HT   HOH   143     -17.903 -7.8453 -0.2573  1.00  0.00      WATR
-ATOM    949 OT   HOH   144     -19.609 -5.9680 -0.2573  1.00  0.00      WATR
-ATOM    950 HT   HOH   144     -18.852 -5.3821 -0.2573  1.00  0.00      WATR
-ATOM    951 HT   HOH   144     -20.366 -5.3821 -0.2573  1.00  0.00      WATR
-ATOM    952 OT   HOH   145     -19.609 -8.4312 2.20580  1.00  0.00      WATR
-ATOM    953 HT   HOH   145     -18.852 -7.8453 2.20580  1.00  0.00      WATR
-ATOM    954 HT   HOH   145     -20.366 -7.8453 2.20580  1.00  0.00      WATR
-ATOM    955 OT   HOH   146     -17.146 -5.9680 2.20580  1.00  0.00      WATR
-ATOM    956 HT   HOH   146     -16.389 -5.3821 2.20580  1.00  0.00      WATR
-ATOM    957 HT   HOH   146     -17.903 -5.3821 2.20580  1.00  0.00      WATR
-ATOM    958 OT   HOH   147     -17.146 -8.4312 4.66901  1.00  0.00      WATR
-ATOM    959 HT   HOH   147     -16.389 -7.8453 4.66901  1.00  0.00      WATR
-ATOM    960 HT   HOH   147     -17.903 -7.8453 4.66901  1.00  0.00      WATR
-ATOM    961 OT   HOH   148     -19.609 -5.9680 4.66901  1.00  0.00      WATR
-ATOM    962 HT   HOH   148     -18.852 -5.3821 4.66901  1.00  0.00      WATR
-ATOM    963 HT   HOH   148     -20.366 -5.3821 4.66901  1.00  0.00      WATR
-ATOM    964 OT   HOH   149     -19.609 -8.4312 7.13221  1.00  0.00      WATR
-ATOM    965 HT   HOH   149     -18.852 -7.8453 7.13221  1.00  0.00      WATR
-ATOM    966 HT   HOH   149     -20.366 -7.8453 7.13221  1.00  0.00      WATR
-ATOM    967 OT   HOH   150     -17.146 -5.9680 7.13221  1.00  0.00      WATR
-ATOM    968 HT   HOH   150     -16.389 -5.3821 7.13221  1.00  0.00      WATR
-ATOM    969 HT   HOH   150     -17.903 -5.3821 7.13221  1.00  0.00      WATR
-ATOM    970 OT   HOH   151     -17.146 -8.4312 9.59542  1.00  0.00      WATR
-ATOM    971 HT   HOH   151     -16.389 -7.8453 9.59542  1.00  0.00      WATR
-ATOM    972 HT   HOH   151     -17.903 -7.8453 9.59542  1.00  0.00      WATR
-ATOM    973 OT   HOH   152     -19.609 -5.9680 9.59542  1.00  0.00      WATR
-ATOM    974 HT   HOH   152     -18.852 -5.3821 9.59542  1.00  0.00      WATR
-ATOM    975 HT   HOH   152     -20.366 -5.3821 9.59542  1.00  0.00      WATR
-ATOM    976 OT   HOH   153     -19.609 -3.5048 -12.573  1.00  0.00      WATR
-ATOM    977 HT   HOH   153     -18.852 -2.9189 -12.573  1.00  0.00      WATR
-ATOM    978 HT   HOH   153     -20.366 -2.9189 -12.573  1.00  0.00      WATR
-ATOM    979 OT   HOH   154     -17.146 -1.0416 -12.573  1.00  0.00      WATR
-ATOM    980 HT   HOH   154     -16.389 -0.4557 -12.573  1.00  0.00      WATR
-ATOM    981 HT   HOH   154     -17.903 -0.4557 -12.573  1.00  0.00      WATR
-ATOM    982 OT   HOH   155     -17.146 -3.5048 -10.110  1.00  0.00      WATR
-ATOM    983 HT   HOH   155     -16.389 -2.9189 -10.110  1.00  0.00      WATR
-ATOM    984 HT   HOH   155     -17.903 -2.9189 -10.110  1.00  0.00      WATR
-ATOM    985 OT   HOH   156     -19.609 -1.0416 -10.110  1.00  0.00      WATR
-ATOM    986 HT   HOH   156     -18.852 -0.4557 -10.110  1.00  0.00      WATR
-ATOM    987 HT   HOH   156     -20.366 -0.4557 -10.110  1.00  0.00      WATR
-ATOM    988 OT   HOH   157     -19.609 -3.5048 -7.6470  1.00  0.00      WATR
-ATOM    989 HT   HOH   157     -18.852 -2.9189 -7.6470  1.00  0.00      WATR
-ATOM    990 HT   HOH   157     -20.366 -2.9189 -7.6470  1.00  0.00      WATR
-ATOM    991 OT   HOH   158     -17.146 -1.0416 -7.6470  1.00  0.00      WATR
-ATOM    992 HT   HOH   158     -16.389 -0.4557 -7.6470  1.00  0.00      WATR
-ATOM    993 HT   HOH   158     -17.903 -0.4557 -7.6470  1.00  0.00      WATR
-ATOM    994 OT   HOH   159     -17.146 -3.5048 -5.1838  1.00  0.00      WATR
-ATOM    995 HT   HOH   159     -16.389 -2.9189 -5.1838  1.00  0.00      WATR
-ATOM    996 HT   HOH   159     -17.903 -2.9189 -5.1838  1.00  0.00      WATR
-ATOM    997 OT   HOH   160     -19.609 -1.0416 -5.1838  1.00  0.00      WATR
-ATOM    998 HT   HOH   160     -18.852 -0.4557 -5.1838  1.00  0.00      WATR
-ATOM    999 HT   HOH   160     -20.366 -0.4557 -5.1838  1.00  0.00      WATR
-ATOM   1000 OT   HOH   161     -19.609 -3.5048 -2.7206  1.00  0.00      WATR
-ATOM   1001 HT   HOH   161     -18.852 -2.9189 -2.7206  1.00  0.00      WATR
-ATOM   1002 HT   HOH   161     -20.366 -2.9189 -2.7206  1.00  0.00      WATR
-ATOM   1003 OT   HOH   162     -17.146 -1.0416 -2.7206  1.00  0.00      WATR
-ATOM   1004 HT   HOH   162     -16.389 -0.4557 -2.7206  1.00  0.00      WATR
-ATOM   1005 HT   HOH   162     -17.903 -0.4557 -2.7206  1.00  0.00      WATR
-ATOM   1006 OT   HOH   163     -17.146 -3.5048 -0.2573  1.00  0.00      WATR
-ATOM   1007 HT   HOH   163     -16.389 -2.9189 -0.2573  1.00  0.00      WATR
-ATOM   1008 HT   HOH   163     -17.903 -2.9189 -0.2573  1.00  0.00      WATR
-ATOM   1009 OT   HOH   164     -19.609 -3.5048 2.20580  1.00  0.00      WATR
-ATOM   1010 HT   HOH   164     -18.852 -2.9189 2.20580  1.00  0.00      WATR
-ATOM   1011 HT   HOH   164     -20.366 -2.9189 2.20580  1.00  0.00      WATR
-ATOM   1012 OT   HOH   165     -17.146 -3.5048 4.66901  1.00  0.00      WATR
-ATOM   1013 HT   HOH   165     -16.389 -2.9189 4.66901  1.00  0.00      WATR
-ATOM   1014 HT   HOH   165     -17.903 -2.9189 4.66901  1.00  0.00      WATR
-ATOM   1015 OT   HOH   166     -19.609 -1.0416 4.66901  1.00  0.00      WATR
-ATOM   1016 HT   HOH   166     -18.852 -0.4557 4.66901  1.00  0.00      WATR
-ATOM   1017 HT   HOH   166     -20.366 -0.4557 4.66901  1.00  0.00      WATR
-ATOM   1018 OT   HOH   167     -19.609 -3.5048 7.13221  1.00  0.00      WATR
-ATOM   1019 HT   HOH   167     -18.852 -2.9189 7.13221  1.00  0.00      WATR
-ATOM   1020 HT   HOH   167     -20.366 -2.9189 7.13221  1.00  0.00      WATR
-ATOM   1021 OT   HOH   168     -17.146 -1.0416 7.13221  1.00  0.00      WATR
-ATOM   1022 HT   HOH   168     -16.389 -0.4557 7.13221  1.00  0.00      WATR
-ATOM   1023 HT   HOH   168     -17.903 -0.4557 7.13221  1.00  0.00      WATR
-ATOM   1024 OT   HOH   169     -17.146 -3.5048 9.59542  1.00  0.00      WATR
-ATOM   1025 HT   HOH   169     -16.389 -2.9189 9.59542  1.00  0.00      WATR
-ATOM   1026 HT   HOH   169     -17.903 -2.9189 9.59542  1.00  0.00      WATR
-ATOM   1027 OT   HOH   170     -19.609 -1.0416 9.59542  1.00  0.00      WATR
-ATOM   1028 HT   HOH   170     -18.852 -0.4557 9.59542  1.00  0.00      WATR
-ATOM   1029 HT   HOH   170     -20.366 -0.4557 9.59542  1.00  0.00      WATR
-ATOM   1030 OT   HOH   171     -19.609 1.42160 -12.573  1.00  0.00      WATR
-ATOM   1031 HT   HOH   171     -18.852 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1032 HT   HOH   171     -20.366 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1033 OT   HOH   172     -17.146 3.88480 -12.573  1.00  0.00      WATR
-ATOM   1034 HT   HOH   172     -16.389 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1035 HT   HOH   172     -17.903 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1036 OT   HOH   173     -17.146 1.42160 -10.110  1.00  0.00      WATR
-ATOM   1037 HT   HOH   173     -16.389 2.00748 -10.110  1.00  0.00      WATR
-ATOM   1038 HT   HOH   173     -17.903 2.00748 -10.110  1.00  0.00      WATR
-ATOM   1039 OT   HOH   174     -19.609 3.88480 -10.110  1.00  0.00      WATR
-ATOM   1040 HT   HOH   174     -18.852 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1041 HT   HOH   174     -20.366 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1042 OT   HOH   175     -19.609 1.42160 -7.6470  1.00  0.00      WATR
-ATOM   1043 HT   HOH   175     -18.852 2.00748 -7.6470  1.00  0.00      WATR
-ATOM   1044 HT   HOH   175     -20.366 2.00748 -7.6470  1.00  0.00      WATR
-ATOM   1045 OT   HOH   176     -17.146 3.88480 -7.6470  1.00  0.00      WATR
-ATOM   1046 HT   HOH   176     -16.389 4.47069 -7.6470  1.00  0.00      WATR
-ATOM   1047 HT   HOH   176     -17.903 4.47069 -7.6470  1.00  0.00      WATR
-ATOM   1048 OT   HOH   177     -17.146 1.42160 -5.1838  1.00  0.00      WATR
-ATOM   1049 HT   HOH   177     -16.389 2.00748 -5.1838  1.00  0.00      WATR
-ATOM   1050 HT   HOH   177     -17.903 2.00748 -5.1838  1.00  0.00      WATR
-ATOM   1051 OT   HOH   178     -19.609 3.88480 -5.1838  1.00  0.00      WATR
-ATOM   1052 HT   HOH   178     -18.852 4.47069 -5.1838  1.00  0.00      WATR
-ATOM   1053 HT   HOH   178     -20.366 4.47069 -5.1838  1.00  0.00      WATR
-ATOM   1054 OT   HOH   179     -19.609 1.42160 -2.7206  1.00  0.00      WATR
-ATOM   1055 HT   HOH   179     -18.852 2.00748 -2.7206  1.00  0.00      WATR
-ATOM   1056 HT   HOH   179     -20.366 2.00748 -2.7206  1.00  0.00      WATR
-ATOM   1057 OT   HOH   180     -17.146 3.88480 -2.7206  1.00  0.00      WATR
-ATOM   1058 HT   HOH   180     -16.389 4.47069 -2.7206  1.00  0.00      WATR
-ATOM   1059 HT   HOH   180     -17.903 4.47069 -2.7206  1.00  0.00      WATR
-ATOM   1060 OT   HOH   181     -19.609 3.88480 -0.2573  1.00  0.00      WATR
-ATOM   1061 HT   HOH   181     -18.852 4.47069 -0.2573  1.00  0.00      WATR
-ATOM   1062 HT   HOH   181     -20.366 4.47069 -0.2573  1.00  0.00      WATR
-ATOM   1063 OT   HOH   182     -17.146 3.88480 2.20580  1.00  0.00      WATR
-ATOM   1064 HT   HOH   182     -16.389 4.47069 2.20580  1.00  0.00      WATR
-ATOM   1065 HT   HOH   182     -17.903 4.47069 2.20580  1.00  0.00      WATR
-ATOM   1066 OT   HOH   183     -17.146 1.42160 4.66901  1.00  0.00      WATR
-ATOM   1067 HT   HOH   183     -16.389 2.00748 4.66901  1.00  0.00      WATR
-ATOM   1068 HT   HOH   183     -17.903 2.00748 4.66901  1.00  0.00      WATR
-ATOM   1069 OT   HOH   184     -19.609 3.88480 4.66901  1.00  0.00      WATR
-ATOM   1070 HT   HOH   184     -18.852 4.47069 4.66901  1.00  0.00      WATR
-ATOM   1071 HT   HOH   184     -20.366 4.47069 4.66901  1.00  0.00      WATR
-ATOM   1072 OT   HOH   185     -19.609 1.42160 7.13221  1.00  0.00      WATR
-ATOM   1073 HT   HOH   185     -18.852 2.00748 7.13221  1.00  0.00      WATR
-ATOM   1074 HT   HOH   185     -20.366 2.00748 7.13221  1.00  0.00      WATR
-ATOM   1075 OT   HOH   186     -17.146 3.88480 7.13221  1.00  0.00      WATR
-ATOM   1076 HT   HOH   186     -16.389 4.47069 7.13221  1.00  0.00      WATR
-ATOM   1077 HT   HOH   186     -17.903 4.47069 7.13221  1.00  0.00      WATR
-ATOM   1078 OT   HOH   187     -17.146 1.42160 9.59542  1.00  0.00      WATR
-ATOM   1079 HT   HOH   187     -16.389 2.00748 9.59542  1.00  0.00      WATR
-ATOM   1080 HT   HOH   187     -17.903 2.00748 9.59542  1.00  0.00      WATR
-ATOM   1081 OT   HOH   188     -19.609 3.88480 9.59542  1.00  0.00      WATR
-ATOM   1082 HT   HOH   188     -18.852 4.47069 9.59542  1.00  0.00      WATR
-ATOM   1083 HT   HOH   188     -20.366 4.47069 9.59542  1.00  0.00      WATR
-ATOM   1084 OT   HOH   189     -19.609 6.34801 -12.573  1.00  0.00      WATR
-ATOM   1085 HT   HOH   189     -18.852 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1086 HT   HOH   189     -20.366 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1087 OT   HOH   190     -17.146 8.81121 -12.573  1.00  0.00      WATR
-ATOM   1088 HT   HOH   190     -16.389 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1089 HT   HOH   190     -17.903 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1090 OT   HOH   191     -17.146 6.34801 -10.110  1.00  0.00      WATR
-ATOM   1091 HT   HOH   191     -16.389 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1092 HT   HOH   191     -17.903 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1093 OT   HOH   192     -19.609 8.81121 -10.110  1.00  0.00      WATR
-ATOM   1094 HT   HOH   192     -18.852 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1095 HT   HOH   192     -20.366 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1096 OT   HOH   193     -19.609 6.34801 -7.6470  1.00  0.00      WATR
-ATOM   1097 HT   HOH   193     -18.852 6.93389 -7.6470  1.00  0.00      WATR
-ATOM   1098 HT   HOH   193     -20.366 6.93389 -7.6470  1.00  0.00      WATR
-ATOM   1099 OT   HOH   194     -17.146 8.81121 -7.6470  1.00  0.00      WATR
-ATOM   1100 HT   HOH   194     -16.389 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   1101 HT   HOH   194     -17.903 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   1102 OT   HOH   195     -17.146 6.34801 -5.1838  1.00  0.00      WATR
-ATOM   1103 HT   HOH   195     -16.389 6.93389 -5.1838  1.00  0.00      WATR
-ATOM   1104 HT   HOH   195     -17.903 6.93389 -5.1838  1.00  0.00      WATR
-ATOM   1105 OT   HOH   196     -19.609 8.81121 -5.1838  1.00  0.00      WATR
-ATOM   1106 HT   HOH   196     -18.852 9.39710 -5.1838  1.00  0.00      WATR
-ATOM   1107 HT   HOH   196     -20.366 9.39710 -5.1838  1.00  0.00      WATR
-ATOM   1108 OT   HOH   197     -19.609 6.34801 -2.7206  1.00  0.00      WATR
-ATOM   1109 HT   HOH   197     -18.852 6.93389 -2.7206  1.00  0.00      WATR
-ATOM   1110 HT   HOH   197     -20.366 6.93389 -2.7206  1.00  0.00      WATR
-ATOM   1111 OT   HOH   198     -19.609 8.81121 -0.2573  1.00  0.00      WATR
-ATOM   1112 HT   HOH   198     -18.852 9.39710 -0.2573  1.00  0.00      WATR
-ATOM   1113 HT   HOH   198     -20.366 9.39710 -0.2573  1.00  0.00      WATR
-ATOM   1114 OT   HOH   199     -19.609 6.34801 2.20580  1.00  0.00      WATR
-ATOM   1115 HT   HOH   199     -18.852 6.93389 2.20580  1.00  0.00      WATR
-ATOM   1116 HT   HOH   199     -20.366 6.93389 2.20580  1.00  0.00      WATR
-ATOM   1117 OT   HOH   200     -17.146 8.81121 2.20580  1.00  0.00      WATR
-ATOM   1118 HT   HOH   200     -16.389 9.39710 2.20580  1.00  0.00      WATR
-ATOM   1119 HT   HOH   200     -17.903 9.39710 2.20580  1.00  0.00      WATR
-ATOM   1120 OT   HOH   201     -17.146 6.34801 4.66901  1.00  0.00      WATR
-ATOM   1121 HT   HOH   201     -16.389 6.93389 4.66901  1.00  0.00      WATR
-ATOM   1122 HT   HOH   201     -17.903 6.93389 4.66901  1.00  0.00      WATR
-ATOM   1123 OT   HOH   202     -19.609 8.81121 4.66901  1.00  0.00      WATR
-ATOM   1124 HT   HOH   202     -18.852 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1125 HT   HOH   202     -20.366 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1126 OT   HOH   203     -19.609 6.34801 7.13221  1.00  0.00      WATR
-ATOM   1127 HT   HOH   203     -18.852 6.93389 7.13221  1.00  0.00      WATR
-ATOM   1128 HT   HOH   203     -20.366 6.93389 7.13221  1.00  0.00      WATR
-ATOM   1129 OT   HOH   204     -17.146 8.81121 7.13221  1.00  0.00      WATR
-ATOM   1130 HT   HOH   204     -16.389 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1131 HT   HOH   204     -17.903 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1132 OT   HOH   205     -17.146 6.34801 9.59542  1.00  0.00      WATR
-ATOM   1133 HT   HOH   205     -16.389 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1134 HT   HOH   205     -17.903 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1135 OT   HOH   206     -19.609 8.81121 9.59542  1.00  0.00      WATR
-ATOM   1136 HT   HOH   206     -18.852 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1137 HT   HOH   206     -20.366 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1138 OT   HOH   207     -19.609 11.2744 -12.573  1.00  0.00      WATR
-ATOM   1139 HT   HOH   207     -18.852 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1140 HT   HOH   207     -20.366 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1141 OT   HOH   208     -17.146 13.7376 -12.573  1.00  0.00      WATR
-ATOM   1142 HT   HOH   208     -16.389 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1143 HT   HOH   208     -17.903 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1144 OT   HOH   209     -17.146 11.2744 -10.110  1.00  0.00      WATR
-ATOM   1145 HT   HOH   209     -16.389 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1146 HT   HOH   209     -17.903 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1147 OT   HOH   210     -19.609 13.7376 -10.110  1.00  0.00      WATR
-ATOM   1148 HT   HOH   210     -18.852 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1149 HT   HOH   210     -20.366 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1150 OT   HOH   211     -19.609 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   1151 HT   HOH   211     -18.852 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1152 HT   HOH   211     -20.366 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1153 OT   HOH   212     -17.146 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   1154 HT   HOH   212     -16.389 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1155 HT   HOH   212     -17.903 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1156 OT   HOH   213     -17.146 11.2744 -5.1838  1.00  0.00      WATR
-ATOM   1157 HT   HOH   213     -16.389 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1158 HT   HOH   213     -17.903 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1159 OT   HOH   214     -19.609 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   1160 HT   HOH   214     -18.852 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1161 HT   HOH   214     -20.366 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1162 OT   HOH   215     -19.609 11.2744 -2.7206  1.00  0.00      WATR
-ATOM   1163 HT   HOH   215     -18.852 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   1164 HT   HOH   215     -20.366 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   1165 OT   HOH   216     -17.146 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   1166 HT   HOH   216     -16.389 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1167 HT   HOH   216     -17.903 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1168 OT   HOH   217     -17.146 11.2744 -0.2573  1.00  0.00      WATR
-ATOM   1169 HT   HOH   217     -16.389 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   1170 HT   HOH   217     -17.903 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   1171 OT   HOH   218     -19.609 13.7376 -0.2573  1.00  0.00      WATR
-ATOM   1172 HT   HOH   218     -18.852 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1173 HT   HOH   218     -20.366 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1174 OT   HOH   219     -19.609 11.2744 2.20580  1.00  0.00      WATR
-ATOM   1175 HT   HOH   219     -18.852 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1176 HT   HOH   219     -20.366 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1177 OT   HOH   220     -17.146 13.7376 2.20580  1.00  0.00      WATR
-ATOM   1178 HT   HOH   220     -16.389 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1179 HT   HOH   220     -17.903 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1180 OT   HOH   221     -17.146 11.2744 4.66901  1.00  0.00      WATR
-ATOM   1181 HT   HOH   221     -16.389 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1182 HT   HOH   221     -17.903 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1183 OT   HOH   222     -19.609 13.7376 4.66901  1.00  0.00      WATR
-ATOM   1184 HT   HOH   222     -18.852 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1185 HT   HOH   222     -20.366 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1186 OT   HOH   223     -19.609 11.2744 7.13221  1.00  0.00      WATR
-ATOM   1187 HT   HOH   223     -18.852 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1188 HT   HOH   223     -20.366 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1189 OT   HOH   224     -17.146 13.7376 7.13221  1.00  0.00      WATR
-ATOM   1190 HT   HOH   224     -16.389 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1191 HT   HOH   224     -17.903 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1192 OT   HOH   225     -17.146 11.2744 9.59542  1.00  0.00      WATR
-ATOM   1193 HT   HOH   225     -16.389 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1194 HT   HOH   225     -17.903 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1195 OT   HOH   226     -19.609 13.7376 9.59542  1.00  0.00      WATR
-ATOM   1196 HT   HOH   226     -18.852 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1197 HT   HOH   226     -20.366 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1198 OT   HOH   227     -14.683 -13.357 -12.573  1.00  0.00      WATR
-ATOM   1199 HT   HOH   227     -13.926 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1200 HT   HOH   227     -15.440 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1201 OT   HOH   228     -12.220 -10.894 -12.573  1.00  0.00      WATR
-ATOM   1202 HT   HOH   228     -11.463 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1203 HT   HOH   228     -12.977 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1204 OT   HOH   229     -12.220 -13.357 -10.110  1.00  0.00      WATR
-ATOM   1205 HT   HOH   229     -11.463 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1206 HT   HOH   229     -12.977 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1207 OT   HOH   230     -14.683 -10.894 -10.110  1.00  0.00      WATR
-ATOM   1208 HT   HOH   230     -13.926 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1209 HT   HOH   230     -15.440 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1210 OT   HOH   231     -14.683 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   1211 HT   HOH   231     -13.926 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1212 HT   HOH   231     -15.440 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1213 OT   HOH   232     -12.220 -10.894 -7.6470  1.00  0.00      WATR
-ATOM   1214 HT   HOH   232     -11.463 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1215 HT   HOH   232     -12.977 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1216 OT   HOH   233     -12.220 -13.357 -5.1838  1.00  0.00      WATR
-ATOM   1217 HT   HOH   233     -11.463 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1218 HT   HOH   233     -12.977 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1219 OT   HOH   234     -14.683 -10.894 -5.1838  1.00  0.00      WATR
-ATOM   1220 HT   HOH   234     -13.926 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   1221 HT   HOH   234     -15.440 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   1222 OT   HOH   235     -14.683 -13.357 -2.7206  1.00  0.00      WATR
-ATOM   1223 HT   HOH   235     -13.926 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   1224 HT   HOH   235     -15.440 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   1225 OT   HOH   236     -14.683 -10.894 -0.2573  1.00  0.00      WATR
-ATOM   1226 HT   HOH   236     -13.926 -10.308 -0.2573  1.00  0.00      WATR
-ATOM   1227 HT   HOH   236     -15.440 -10.308 -0.2573  1.00  0.00      WATR
-ATOM   1228 OT   HOH   237     -14.683 -13.357 2.20580  1.00  0.00      WATR
-ATOM   1229 HT   HOH   237     -13.926 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1230 HT   HOH   237     -15.440 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1231 OT   HOH   238     -12.220 -13.357 4.66901  1.00  0.00      WATR
-ATOM   1232 HT   HOH   238     -11.463 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1233 HT   HOH   238     -12.977 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1234 OT   HOH   239     -14.683 -10.894 4.66901  1.00  0.00      WATR
-ATOM   1235 HT   HOH   239     -13.926 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1236 HT   HOH   239     -15.440 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1237 OT   HOH   240     -14.683 -13.357 7.13221  1.00  0.00      WATR
-ATOM   1238 HT   HOH   240     -13.926 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1239 HT   HOH   240     -15.440 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1240 OT   HOH   241     -12.220 -10.894 7.13221  1.00  0.00      WATR
-ATOM   1241 HT   HOH   241     -11.463 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1242 HT   HOH   241     -12.977 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1243 OT   HOH   242     -12.220 -13.357 9.59542  1.00  0.00      WATR
-ATOM   1244 HT   HOH   242     -11.463 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1245 HT   HOH   242     -12.977 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1246 OT   HOH   243     -14.683 -10.894 9.59542  1.00  0.00      WATR
-ATOM   1247 HT   HOH   243     -13.926 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1248 HT   HOH   243     -15.440 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1249 OT   HOH   244     -14.683 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   1250 HT   HOH   244     -13.926 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1251 HT   HOH   244     -15.440 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1252 OT   HOH   245     -12.220 -5.9680 -12.573  1.00  0.00      WATR
-ATOM   1253 HT   HOH   245     -11.463 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   1254 HT   HOH   245     -12.977 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   1255 OT   HOH   246     -12.220 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   1256 HT   HOH   246     -11.463 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1257 HT   HOH   246     -12.977 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1258 OT   HOH   247     -14.683 -5.9680 -10.110  1.00  0.00      WATR
-ATOM   1259 HT   HOH   247     -13.926 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1260 HT   HOH   247     -15.440 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1261 OT   HOH   248     -14.683 -8.4312 -7.6470  1.00  0.00      WATR
-ATOM   1262 HT   HOH   248     -13.926 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   1263 HT   HOH   248     -15.440 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   1264 OT   HOH   249     -14.683 -8.4312 -2.7206  1.00  0.00      WATR
-ATOM   1265 HT   HOH   249     -13.926 -7.8453 -2.7206  1.00  0.00      WATR
-ATOM   1266 HT   HOH   249     -15.440 -7.8453 -2.7206  1.00  0.00      WATR
-ATOM   1267 OT   HOH   250     -14.683 -8.4312 7.13221  1.00  0.00      WATR
-ATOM   1268 HT   HOH   250     -13.926 -7.8453 7.13221  1.00  0.00      WATR
-ATOM   1269 HT   HOH   250     -15.440 -7.8453 7.13221  1.00  0.00      WATR
-ATOM   1270 OT   HOH   251     -12.220 -5.9680 7.13221  1.00  0.00      WATR
-ATOM   1271 HT   HOH   251     -11.463 -5.3821 7.13221  1.00  0.00      WATR
-ATOM   1272 HT   HOH   251     -12.977 -5.3821 7.13221  1.00  0.00      WATR
-ATOM   1273 OT   HOH   252     -12.220 -8.4312 9.59542  1.00  0.00      WATR
-ATOM   1274 HT   HOH   252     -11.463 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   1275 HT   HOH   252     -12.977 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   1276 OT   HOH   253     -14.683 -5.9680 9.59542  1.00  0.00      WATR
-ATOM   1277 HT   HOH   253     -13.926 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   1278 HT   HOH   253     -15.440 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   1279 OT   HOH   254     -14.683 -3.5048 -12.573  1.00  0.00      WATR
-ATOM   1280 HT   HOH   254     -13.926 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1281 HT   HOH   254     -15.440 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1282 OT   HOH   255     -12.220 -1.0416 -12.573  1.00  0.00      WATR
-ATOM   1283 HT   HOH   255     -11.463 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1284 HT   HOH   255     -12.977 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1285 OT   HOH   256     -12.220 -3.5048 -10.110  1.00  0.00      WATR
-ATOM   1286 HT   HOH   256     -11.463 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   1287 HT   HOH   256     -12.977 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   1288 OT   HOH   257     -14.683 -1.0416 -10.110  1.00  0.00      WATR
-ATOM   1289 HT   HOH   257     -13.926 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   1290 HT   HOH   257     -15.440 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   1291 OT   HOH   258     -14.683 -3.5048 -7.6470  1.00  0.00      WATR
-ATOM   1292 HT   HOH   258     -13.926 -2.9189 -7.6470  1.00  0.00      WATR
-ATOM   1293 HT   HOH   258     -15.440 -2.9189 -7.6470  1.00  0.00      WATR
-ATOM   1294 OT   HOH   259     -12.220 -1.0416 -7.6470  1.00  0.00      WATR
-ATOM   1295 HT   HOH   259     -11.463 -0.4557 -7.6470  1.00  0.00      WATR
-ATOM   1296 HT   HOH   259     -12.977 -0.4557 -7.6470  1.00  0.00      WATR
-ATOM   1297 OT   HOH   260     -14.683 -1.0416 -5.1838  1.00  0.00      WATR
-ATOM   1298 HT   HOH   260     -13.926 -0.4557 -5.1838  1.00  0.00      WATR
-ATOM   1299 HT   HOH   260     -15.440 -0.4557 -5.1838  1.00  0.00      WATR
-ATOM   1300 OT   HOH   261     -14.683 -3.5048 -2.7206  1.00  0.00      WATR
-ATOM   1301 HT   HOH   261     -13.926 -2.9189 -2.7206  1.00  0.00      WATR
-ATOM   1302 HT   HOH   261     -15.440 -2.9189 -2.7206  1.00  0.00      WATR
-ATOM   1303 OT   HOH   262     -14.683 -3.5048 7.13221  1.00  0.00      WATR
-ATOM   1304 HT   HOH   262     -13.926 -2.9189 7.13221  1.00  0.00      WATR
-ATOM   1305 HT   HOH   262     -15.440 -2.9189 7.13221  1.00  0.00      WATR
-ATOM   1306 OT   HOH   263     -12.220 -3.5048 9.59542  1.00  0.00      WATR
-ATOM   1307 HT   HOH   263     -11.463 -2.9189 9.59542  1.00  0.00      WATR
-ATOM   1308 HT   HOH   263     -12.977 -2.9189 9.59542  1.00  0.00      WATR
-ATOM   1309 OT   HOH   264     -14.683 -1.0416 9.59542  1.00  0.00      WATR
-ATOM   1310 HT   HOH   264     -13.926 -0.4557 9.59542  1.00  0.00      WATR
-ATOM   1311 HT   HOH   264     -15.440 -0.4557 9.59542  1.00  0.00      WATR
-ATOM   1312 OT   HOH   265     -14.683 1.42160 -12.573  1.00  0.00      WATR
-ATOM   1313 HT   HOH   265     -13.926 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1314 HT   HOH   265     -15.440 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1315 OT   HOH   266     -12.220 3.88480 -12.573  1.00  0.00      WATR
-ATOM   1316 HT   HOH   266     -11.463 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1317 HT   HOH   266     -12.977 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1318 OT   HOH   267     -12.220 1.42160 -10.110  1.00  0.00      WATR
-ATOM   1319 HT   HOH   267     -11.463 2.00748 -10.110  1.00  0.00      WATR
-ATOM   1320 HT   HOH   267     -12.977 2.00748 -10.110  1.00  0.00      WATR
-ATOM   1321 OT   HOH   268     -14.683 3.88480 -10.110  1.00  0.00      WATR
-ATOM   1322 HT   HOH   268     -13.926 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1323 HT   HOH   268     -15.440 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1324 OT   HOH   269     -14.683 1.42160 -7.6470  1.00  0.00      WATR
-ATOM   1325 HT   HOH   269     -13.926 2.00748 -7.6470  1.00  0.00      WATR
-ATOM   1326 HT   HOH   269     -15.440 2.00748 -7.6470  1.00  0.00      WATR
-ATOM   1327 OT   HOH   270     -14.683 1.42160 7.13221  1.00  0.00      WATR
-ATOM   1328 HT   HOH   270     -13.926 2.00748 7.13221  1.00  0.00      WATR
-ATOM   1329 HT   HOH   270     -15.440 2.00748 7.13221  1.00  0.00      WATR
-ATOM   1330 OT   HOH   271     -14.683 6.34801 -12.573  1.00  0.00      WATR
-ATOM   1331 HT   HOH   271     -13.926 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1332 HT   HOH   271     -15.440 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1333 OT   HOH   272     -12.220 8.81121 -12.573  1.00  0.00      WATR
-ATOM   1334 HT   HOH   272     -11.463 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1335 HT   HOH   272     -12.977 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1336 OT   HOH   273     -12.220 6.34801 -10.110  1.00  0.00      WATR
-ATOM   1337 HT   HOH   273     -11.463 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1338 HT   HOH   273     -12.977 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1339 OT   HOH   274     -14.683 8.81121 -10.110  1.00  0.00      WATR
-ATOM   1340 HT   HOH   274     -13.926 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1341 HT   HOH   274     -15.440 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1342 OT   HOH   275     -14.683 6.34801 -7.6470  1.00  0.00      WATR
-ATOM   1343 HT   HOH   275     -13.926 6.93389 -7.6470  1.00  0.00      WATR
-ATOM   1344 HT   HOH   275     -15.440 6.93389 -7.6470  1.00  0.00      WATR
-ATOM   1345 OT   HOH   276     -12.220 8.81121 -7.6470  1.00  0.00      WATR
-ATOM   1346 HT   HOH   276     -11.463 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   1347 HT   HOH   276     -12.977 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   1348 OT   HOH   277     -12.220 6.34801 4.66901  1.00  0.00      WATR
-ATOM   1349 HT   HOH   277     -11.463 6.93389 4.66901  1.00  0.00      WATR
-ATOM   1350 HT   HOH   277     -12.977 6.93389 4.66901  1.00  0.00      WATR
-ATOM   1351 OT   HOH   278     -14.683 8.81121 4.66901  1.00  0.00      WATR
-ATOM   1352 HT   HOH   278     -13.926 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1353 HT   HOH   278     -15.440 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1354 OT   HOH   279     -14.683 6.34801 7.13221  1.00  0.00      WATR
-ATOM   1355 HT   HOH   279     -13.926 6.93389 7.13221  1.00  0.00      WATR
-ATOM   1356 HT   HOH   279     -15.440 6.93389 7.13221  1.00  0.00      WATR
-ATOM   1357 OT   HOH   280     -12.220 8.81121 7.13221  1.00  0.00      WATR
-ATOM   1358 HT   HOH   280     -11.463 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1359 HT   HOH   280     -12.977 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1360 OT   HOH   281     -14.683 8.81121 9.59542  1.00  0.00      WATR
-ATOM   1361 HT   HOH   281     -13.926 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1362 HT   HOH   281     -15.440 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1363 OT   HOH   282     -14.683 11.2744 -12.573  1.00  0.00      WATR
-ATOM   1364 HT   HOH   282     -13.926 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1365 HT   HOH   282     -15.440 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1366 OT   HOH   283     -12.220 13.7376 -12.573  1.00  0.00      WATR
-ATOM   1367 HT   HOH   283     -11.463 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1368 HT   HOH   283     -12.977 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1369 OT   HOH   284     -12.220 11.2744 -10.110  1.00  0.00      WATR
-ATOM   1370 HT   HOH   284     -11.463 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1371 HT   HOH   284     -12.977 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1372 OT   HOH   285     -14.683 13.7376 -10.110  1.00  0.00      WATR
-ATOM   1373 HT   HOH   285     -13.926 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1374 HT   HOH   285     -15.440 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1375 OT   HOH   286     -14.683 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   1376 HT   HOH   286     -13.926 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1377 HT   HOH   286     -15.440 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1378 OT   HOH   287     -12.220 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   1379 HT   HOH   287     -11.463 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1380 HT   HOH   287     -12.977 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1381 OT   HOH   288     -12.220 11.2744 -5.1838  1.00  0.00      WATR
-ATOM   1382 HT   HOH   288     -11.463 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1383 HT   HOH   288     -12.977 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1384 OT   HOH   289     -14.683 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   1385 HT   HOH   289     -13.926 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1386 HT   HOH   289     -15.440 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1387 OT   HOH   290     -14.683 11.2744 -2.7206  1.00  0.00      WATR
-ATOM   1388 HT   HOH   290     -13.926 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   1389 HT   HOH   290     -15.440 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   1390 OT   HOH   291     -12.220 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   1391 HT   HOH   291     -11.463 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1392 HT   HOH   291     -12.977 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1393 OT   HOH   292     -12.220 11.2744 -0.2573  1.00  0.00      WATR
-ATOM   1394 HT   HOH   292     -11.463 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   1395 HT   HOH   292     -12.977 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   1396 OT   HOH   293     -14.683 13.7376 -0.2573  1.00  0.00      WATR
-ATOM   1397 HT   HOH   293     -13.926 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1398 HT   HOH   293     -15.440 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1399 OT   HOH   294     -14.683 11.2744 2.20580  1.00  0.00      WATR
-ATOM   1400 HT   HOH   294     -13.926 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1401 HT   HOH   294     -15.440 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1402 OT   HOH   295     -12.220 13.7376 2.20580  1.00  0.00      WATR
-ATOM   1403 HT   HOH   295     -11.463 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1404 HT   HOH   295     -12.977 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1405 OT   HOH   296     -12.220 11.2744 4.66901  1.00  0.00      WATR
-ATOM   1406 HT   HOH   296     -11.463 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1407 HT   HOH   296     -12.977 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1408 OT   HOH   297     -14.683 13.7376 4.66901  1.00  0.00      WATR
-ATOM   1409 HT   HOH   297     -13.926 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1410 HT   HOH   297     -15.440 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1411 OT   HOH   298     -14.683 11.2744 7.13221  1.00  0.00      WATR
-ATOM   1412 HT   HOH   298     -13.926 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1413 HT   HOH   298     -15.440 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1414 OT   HOH   299     -12.220 13.7376 7.13221  1.00  0.00      WATR
-ATOM   1415 HT   HOH   299     -11.463 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1416 HT   HOH   299     -12.977 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1417 OT   HOH   300     -12.220 11.2744 9.59542  1.00  0.00      WATR
-ATOM   1418 HT   HOH   300     -11.463 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1419 HT   HOH   300     -12.977 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1420 OT   HOH   301     -14.683 13.7376 9.59542  1.00  0.00      WATR
-ATOM   1421 HT   HOH   301     -13.926 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1422 HT   HOH   301     -15.440 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1423 OT   HOH   302     -9.7569 -13.357 -12.573  1.00  0.00      WATR
-ATOM   1424 HT   HOH   302     -8.9999 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1425 HT   HOH   302     -10.513 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1426 OT   HOH   303     -7.2937 -10.894 -12.573  1.00  0.00      WATR
-ATOM   1427 HT   HOH   303     -6.5367 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1428 HT   HOH   303     -8.0506 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1429 OT   HOH   304     -7.2937 -13.357 -10.110  1.00  0.00      WATR
-ATOM   1430 HT   HOH   304     -6.5367 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1431 HT   HOH   304     -8.0506 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1432 OT   HOH   305     -9.7569 -10.894 -10.110  1.00  0.00      WATR
-ATOM   1433 HT   HOH   305     -8.9999 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1434 HT   HOH   305     -10.513 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1435 OT   HOH   306     -9.7569 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   1436 HT   HOH   306     -8.9999 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1437 HT   HOH   306     -10.513 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1438 OT   HOH   307     -7.2937 -13.357 4.66901  1.00  0.00      WATR
-ATOM   1439 HT   HOH   307     -6.5367 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1440 HT   HOH   307     -8.0506 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1441 OT   HOH   308     -9.7569 -10.894 4.66901  1.00  0.00      WATR
-ATOM   1442 HT   HOH   308     -8.9999 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1443 HT   HOH   308     -10.513 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1444 OT   HOH   309     -9.7569 -13.357 7.13221  1.00  0.00      WATR
-ATOM   1445 HT   HOH   309     -8.9999 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1446 HT   HOH   309     -10.513 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1447 OT   HOH   310     -7.2937 -10.894 7.13221  1.00  0.00      WATR
-ATOM   1448 HT   HOH   310     -6.5367 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1449 HT   HOH   310     -8.0506 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1450 OT   HOH   311     -7.2937 -13.357 9.59542  1.00  0.00      WATR
-ATOM   1451 HT   HOH   311     -6.5367 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1452 HT   HOH   311     -8.0506 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1453 OT   HOH   312     -9.7569 -10.894 9.59542  1.00  0.00      WATR
-ATOM   1454 HT   HOH   312     -8.9999 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1455 HT   HOH   312     -10.513 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1456 OT   HOH   313     -9.7569 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   1457 HT   HOH   313     -8.9999 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1458 HT   HOH   313     -10.513 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1459 OT   HOH   314     -7.2937 -5.9680 -12.573  1.00  0.00      WATR
-ATOM   1460 HT   HOH   314     -6.5367 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   1461 HT   HOH   314     -8.0506 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   1462 OT   HOH   315     -7.2937 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   1463 HT   HOH   315     -6.5367 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1464 HT   HOH   315     -8.0506 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1465 OT   HOH   316     -9.7569 -5.9680 -10.110  1.00  0.00      WATR
-ATOM   1466 HT   HOH   316     -8.9999 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1467 HT   HOH   316     -10.513 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1468 OT   HOH   317     -7.2937 -8.4312 4.66901  1.00  0.00      WATR
-ATOM   1469 HT   HOH   317     -6.5367 -7.8453 4.66901  1.00  0.00      WATR
-ATOM   1470 HT   HOH   317     -8.0506 -7.8453 4.66901  1.00  0.00      WATR
-ATOM   1471 OT   HOH   318     -9.7569 -8.4312 7.13221  1.00  0.00      WATR
-ATOM   1472 HT   HOH   318     -8.9999 -7.8453 7.13221  1.00  0.00      WATR
-ATOM   1473 HT   HOH   318     -10.513 -7.8453 7.13221  1.00  0.00      WATR
-ATOM   1474 OT   HOH   319     -7.2937 -5.9680 7.13221  1.00  0.00      WATR
-ATOM   1475 HT   HOH   319     -6.5367 -5.3821 7.13221  1.00  0.00      WATR
-ATOM   1476 HT   HOH   319     -8.0506 -5.3821 7.13221  1.00  0.00      WATR
-ATOM   1477 OT   HOH   320     -7.2937 -8.4312 9.59542  1.00  0.00      WATR
-ATOM   1478 HT   HOH   320     -6.5367 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   1479 HT   HOH   320     -8.0506 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   1480 OT   HOH   321     -9.7569 -5.9680 9.59542  1.00  0.00      WATR
-ATOM   1481 HT   HOH   321     -8.9999 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   1482 HT   HOH   321     -10.513 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   1483 OT   HOH   322     -9.7569 -3.5048 -12.573  1.00  0.00      WATR
-ATOM   1484 HT   HOH   322     -8.9999 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1485 HT   HOH   322     -10.513 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1486 OT   HOH   323     -7.2937 -1.0416 -12.573  1.00  0.00      WATR
-ATOM   1487 HT   HOH   323     -6.5367 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1488 HT   HOH   323     -8.0506 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1489 OT   HOH   324     -7.2937 -3.5048 -10.110  1.00  0.00      WATR
-ATOM   1490 HT   HOH   324     -6.5367 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   1491 HT   HOH   324     -8.0506 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   1492 OT   HOH   325     -9.7569 -1.0416 -10.110  1.00  0.00      WATR
-ATOM   1493 HT   HOH   325     -8.9999 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   1494 HT   HOH   325     -10.513 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   1495 OT   HOH   326     -9.7569 1.42160 -12.573  1.00  0.00      WATR
-ATOM   1496 HT   HOH   326     -8.9999 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1497 HT   HOH   326     -10.513 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1498 OT   HOH   327     -7.2937 3.88480 -12.573  1.00  0.00      WATR
-ATOM   1499 HT   HOH   327     -6.5367 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1500 HT   HOH   327     -8.0506 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1501 OT   HOH   328     -7.2937 1.42160 -10.110  1.00  0.00      WATR
-ATOM   1502 HT   HOH   328     -6.5367 2.00748 -10.110  1.00  0.00      WATR
-ATOM   1503 HT   HOH   328     -8.0506 2.00748 -10.110  1.00  0.00      WATR
-ATOM   1504 OT   HOH   329     -9.7569 3.88480 -10.110  1.00  0.00      WATR
-ATOM   1505 HT   HOH   329     -8.9999 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1506 HT   HOH   329     -10.513 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1507 OT   HOH   330     -9.7569 6.34801 -12.573  1.00  0.00      WATR
-ATOM   1508 HT   HOH   330     -8.9999 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1509 HT   HOH   330     -10.513 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1510 OT   HOH   331     -7.2937 8.81121 -12.573  1.00  0.00      WATR
-ATOM   1511 HT   HOH   331     -6.5367 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1512 HT   HOH   331     -8.0506 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1513 OT   HOH   332     -9.7569 8.81121 -10.110  1.00  0.00      WATR
-ATOM   1514 HT   HOH   332     -8.9999 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1515 HT   HOH   332     -10.513 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1516 OT   HOH   333     -9.7569 8.81121 4.66901  1.00  0.00      WATR
-ATOM   1517 HT   HOH   333     -8.9999 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1518 HT   HOH   333     -10.513 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1519 OT   HOH   334     -7.2937 8.81121 7.13221  1.00  0.00      WATR
-ATOM   1520 HT   HOH   334     -6.5367 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1521 HT   HOH   334     -8.0506 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1522 OT   HOH   335     -7.2937 6.34801 9.59542  1.00  0.00      WATR
-ATOM   1523 HT   HOH   335     -6.5367 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1524 HT   HOH   335     -8.0506 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1525 OT   HOH   336     -9.7569 8.81121 9.59542  1.00  0.00      WATR
-ATOM   1526 HT   HOH   336     -8.9999 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1527 HT   HOH   336     -10.513 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1528 SOD  ION   337     -9.7569 11.2744 -12.573  1.00  0.00      SALT
-ATOM   1529 OT   HOH   338     -7.2937 13.7376 -12.573  1.00  0.00      WATR
-ATOM   1530 HT   HOH   338     -6.5367 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1531 HT   HOH   338     -8.0506 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1532 OT   HOH   339     -7.2937 11.2744 -10.110  1.00  0.00      WATR
-ATOM   1533 HT   HOH   339     -6.5367 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1534 HT   HOH   339     -8.0506 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1535 OT   HOH   340     -9.7569 13.7376 -10.110  1.00  0.00      WATR
-ATOM   1536 HT   HOH   340     -8.9999 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1537 HT   HOH   340     -10.513 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1538 OT   HOH   341     -9.7569 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   1539 HT   HOH   341     -8.9999 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1540 HT   HOH   341     -10.513 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1541 OT   HOH   342     -9.7569 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   1542 HT   HOH   342     -8.9999 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1543 HT   HOH   342     -10.513 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1544 OT   HOH   343     -7.2937 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   1545 HT   HOH   343     -6.5367 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1546 HT   HOH   343     -8.0506 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1547 OT   HOH   344     -9.7569 13.7376 -0.2573  1.00  0.00      WATR
-ATOM   1548 HT   HOH   344     -8.9999 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1549 HT   HOH   344     -10.513 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1550 OT   HOH   345     -9.7569 11.2744 2.20580  1.00  0.00      WATR
-ATOM   1551 HT   HOH   345     -8.9999 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1552 HT   HOH   345     -10.513 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1553 OT   HOH   346     -7.2937 13.7376 2.20580  1.00  0.00      WATR
-ATOM   1554 HT   HOH   346     -6.5367 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1555 HT   HOH   346     -8.0506 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1556 OT   HOH   347     -7.2937 11.2744 4.66901  1.00  0.00      WATR
-ATOM   1557 HT   HOH   347     -6.5367 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1558 HT   HOH   347     -8.0506 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1559 OT   HOH   348     -9.7569 13.7376 4.66901  1.00  0.00      WATR
-ATOM   1560 HT   HOH   348     -8.9999 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1561 HT   HOH   348     -10.513 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1562 OT   HOH   349     -9.7569 11.2744 7.13221  1.00  0.00      WATR
-ATOM   1563 HT   HOH   349     -8.9999 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1564 HT   HOH   349     -10.513 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1565 OT   HOH   350     -7.2937 13.7376 7.13221  1.00  0.00      WATR
-ATOM   1566 HT   HOH   350     -6.5367 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1567 HT   HOH   350     -8.0506 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1568 OT   HOH   351     -7.2937 11.2744 9.59542  1.00  0.00      WATR
-ATOM   1569 HT   HOH   351     -6.5367 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1570 HT   HOH   351     -8.0506 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1571 OT   HOH   352     -9.7569 13.7376 9.59542  1.00  0.00      WATR
-ATOM   1572 HT   HOH   352     -8.9999 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1573 HT   HOH   352     -10.513 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1574 OT   HOH   353     -4.8305 -13.357 -12.573  1.00  0.00      WATR
-ATOM   1575 HT   HOH   353     -4.0735 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1576 HT   HOH   353     -5.5874 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1577 OT   HOH   354     -2.3673 -10.894 -12.573  1.00  0.00      WATR
-ATOM   1578 HT   HOH   354     -1.6103 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1579 HT   HOH   354     -3.1242 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1580 OT   HOH   355     -2.3673 -13.357 -10.110  1.00  0.00      WATR
-ATOM   1581 HT   HOH   355     -1.6103 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1582 HT   HOH   355     -3.1242 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1583 OT   HOH   356     -4.8305 -10.894 -10.110  1.00  0.00      WATR
-ATOM   1584 HT   HOH   356     -4.0735 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1585 HT   HOH   356     -5.5874 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1586 OT   HOH   357     -4.8305 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   1587 HT   HOH   357     -4.0735 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1588 HT   HOH   357     -5.5874 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1589 OT   HOH   358     -2.3673 -10.894 -7.6470  1.00  0.00      WATR
-ATOM   1590 HT   HOH   358     -1.6103 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1591 HT   HOH   358     -3.1242 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1592 OT   HOH   359     -2.3673 -13.357 -5.1838  1.00  0.00      WATR
-ATOM   1593 HT   HOH   359     -1.6103 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1594 HT   HOH   359     -3.1242 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1595 OT   HOH   360     -2.3673 -13.357 -0.2573  1.00  0.00      WATR
-ATOM   1596 HT   HOH   360     -1.6103 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   1597 HT   HOH   360     -3.1242 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   1598 OT   HOH   361     -4.8305 -13.357 2.20580  1.00  0.00      WATR
-ATOM   1599 HT   HOH   361     -4.0735 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1600 HT   HOH   361     -5.5874 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1601 OT   HOH   362     -2.3673 -13.357 4.66901  1.00  0.00      WATR
-ATOM   1602 HT   HOH   362     -1.6103 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1603 HT   HOH   362     -3.1242 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1604 OT   HOH   363     -4.8305 -13.357 7.13221  1.00  0.00      WATR
-ATOM   1605 HT   HOH   363     -4.0735 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1606 HT   HOH   363     -5.5874 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1607 OT   HOH   364     -2.3673 -10.894 7.13221  1.00  0.00      WATR
-ATOM   1608 HT   HOH   364     -1.6103 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1609 HT   HOH   364     -3.1242 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1610 OT   HOH   365     -2.3673 -13.357 9.59542  1.00  0.00      WATR
-ATOM   1611 HT   HOH   365     -1.6103 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1612 HT   HOH   365     -3.1242 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1613 OT   HOH   366     -4.8305 -10.894 9.59542  1.00  0.00      WATR
-ATOM   1614 HT   HOH   366     -4.0735 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1615 HT   HOH   366     -5.5874 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1616 OT   HOH   367     -4.8305 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   1617 HT   HOH   367     -4.0735 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1618 HT   HOH   367     -5.5874 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1619 OT   HOH   368     -2.3673 -5.9680 -12.573  1.00  0.00      WATR
-ATOM   1620 HT   HOH   368     -1.6103 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   1621 HT   HOH   368     -3.1242 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   1622 OT   HOH   369     -2.3673 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   1623 HT   HOH   369     -1.6103 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1624 HT   HOH   369     -3.1242 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1625 OT   HOH   370     -4.8305 -5.9680 -10.110  1.00  0.00      WATR
-ATOM   1626 HT   HOH   370     -4.0735 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1627 HT   HOH   370     -5.5874 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1628 OT   HOH   371     -4.8305 -5.9680 9.59542  1.00  0.00      WATR
-ATOM   1629 HT   HOH   371     -4.0735 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   1630 HT   HOH   371     -5.5874 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   1631 OT   HOH   372     -4.8305 -3.5048 -12.573  1.00  0.00      WATR
-ATOM   1632 HT   HOH   372     -4.0735 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1633 HT   HOH   372     -5.5874 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1634 OT   HOH   373     -2.3673 -1.0416 -12.573  1.00  0.00      WATR
-ATOM   1635 HT   HOH   373     -1.6103 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1636 HT   HOH   373     -3.1242 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1637 OT   HOH   374     -2.3673 -3.5048 -10.110  1.00  0.00      WATR
-ATOM   1638 HT   HOH   374     -1.6103 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   1639 HT   HOH   374     -3.1242 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   1640 OT   HOH   375     -4.8305 -1.0416 -10.110  1.00  0.00      WATR
-ATOM   1641 HT   HOH   375     -4.0735 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   1642 HT   HOH   375     -5.5874 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   1643 OT   HOH   376     -4.8305 1.42160 -12.573  1.00  0.00      WATR
-ATOM   1644 HT   HOH   376     -4.0735 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1645 HT   HOH   376     -5.5874 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1646 OT   HOH   377     -2.3673 3.88480 -12.573  1.00  0.00      WATR
-ATOM   1647 HT   HOH   377     -1.6103 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1648 HT   HOH   377     -3.1242 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1649 OT   HOH   378     -4.8305 6.34801 -12.573  1.00  0.00      WATR
-ATOM   1650 HT   HOH   378     -4.0735 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1651 HT   HOH   378     -5.5874 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1652 OT   HOH   379     -2.3673 8.81121 -12.573  1.00  0.00      WATR
-ATOM   1653 HT   HOH   379     -1.6103 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1654 HT   HOH   379     -3.1242 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1655 OT   HOH   380     -2.3673 6.34801 -10.110  1.00  0.00      WATR
-ATOM   1656 HT   HOH   380     -1.6103 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1657 HT   HOH   380     -3.1242 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1658 OT   HOH   381     -4.8305 8.81121 -10.110  1.00  0.00      WATR
-ATOM   1659 HT   HOH   381     -4.0735 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1660 HT   HOH   381     -5.5874 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1661 OT   HOH   382     -2.3673 8.81121 7.13221  1.00  0.00      WATR
-ATOM   1662 HT   HOH   382     -1.6103 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1663 HT   HOH   382     -3.1242 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1664 OT   HOH   383     -2.3673 6.34801 9.59542  1.00  0.00      WATR
-ATOM   1665 HT   HOH   383     -1.6103 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1666 HT   HOH   383     -3.1242 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1667 OT   HOH   384     -4.8305 8.81121 9.59542  1.00  0.00      WATR
-ATOM   1668 HT   HOH   384     -4.0735 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1669 HT   HOH   384     -5.5874 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1670 OT   HOH   385     -4.8305 11.2744 -12.573  1.00  0.00      WATR
-ATOM   1671 HT   HOH   385     -4.0735 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1672 HT   HOH   385     -5.5874 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1673 OT   HOH   386     -2.3673 13.7376 -12.573  1.00  0.00      WATR
-ATOM   1674 HT   HOH   386     -1.6103 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1675 HT   HOH   386     -3.1242 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1676 OT   HOH   387     -2.3673 11.2744 -10.110  1.00  0.00      WATR
-ATOM   1677 HT   HOH   387     -1.6103 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1678 HT   HOH   387     -3.1242 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1679 OT   HOH   388     -4.8305 13.7376 -10.110  1.00  0.00      WATR
-ATOM   1680 HT   HOH   388     -4.0735 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1681 HT   HOH   388     -5.5874 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1682 OT   HOH   389     -2.3673 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   1683 HT   HOH   389     -1.6103 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1684 HT   HOH   389     -3.1242 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1685 OT   HOH   390     -2.3673 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   1686 HT   HOH   390     -1.6103 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1687 HT   HOH   390     -3.1242 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1688 OT   HOH   391     -2.3673 11.2744 -0.2573  1.00  0.00      WATR
-ATOM   1689 HT   HOH   391     -1.6103 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   1690 HT   HOH   391     -3.1242 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   1691 OT   HOH   392     -4.8305 13.7376 -0.2573  1.00  0.00      WATR
-ATOM   1692 HT   HOH   392     -4.0735 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1693 HT   HOH   392     -5.5874 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   1694 OT   HOH   393     -4.8305 11.2744 2.20580  1.00  0.00      WATR
-ATOM   1695 HT   HOH   393     -4.0735 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1696 HT   HOH   393     -5.5874 11.8603 2.20580  1.00  0.00      WATR
-ATOM   1697 OT   HOH   394     -2.3673 13.7376 2.20580  1.00  0.00      WATR
-ATOM   1698 HT   HOH   394     -1.6103 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1699 HT   HOH   394     -3.1242 14.3235 2.20580  1.00  0.00      WATR
-ATOM   1700 OT   HOH   395     -2.3673 11.2744 4.66901  1.00  0.00      WATR
-ATOM   1701 HT   HOH   395     -1.6103 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1702 HT   HOH   395     -3.1242 11.8603 4.66901  1.00  0.00      WATR
-ATOM   1703 OT   HOH   396     -4.8305 13.7376 4.66901  1.00  0.00      WATR
-ATOM   1704 HT   HOH   396     -4.0735 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1705 HT   HOH   396     -5.5874 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1706 OT   HOH   397     -4.8305 11.2744 7.13221  1.00  0.00      WATR
-ATOM   1707 HT   HOH   397     -4.0735 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1708 HT   HOH   397     -5.5874 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1709 OT   HOH   398     -2.3673 13.7376 7.13221  1.00  0.00      WATR
-ATOM   1710 HT   HOH   398     -1.6103 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1711 HT   HOH   398     -3.1242 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1712 OT   HOH   399     -2.3673 11.2744 9.59542  1.00  0.00      WATR
-ATOM   1713 HT   HOH   399     -1.6103 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1714 HT   HOH   399     -3.1242 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1715 OT   HOH   400     -4.8305 13.7376 9.59542  1.00  0.00      WATR
-ATOM   1716 HT   HOH   400     -4.0735 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1717 HT   HOH   400     -5.5874 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1718 OT   HOH   401     0.09589 -13.357 -12.573  1.00  0.00      WATR
-ATOM   1719 HT   HOH   401     0.85284 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1720 HT   HOH   401     -0.6610 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1721 OT   HOH   402     2.55910 -10.894 -12.573  1.00  0.00      WATR
-ATOM   1722 HT   HOH   402     3.31605 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1723 HT   HOH   402     1.80215 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1724 OT   HOH   403     2.55910 -13.357 -10.110  1.00  0.00      WATR
-ATOM   1725 HT   HOH   403     3.31605 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1726 HT   HOH   403     1.80215 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1727 OT   HOH   404     0.09589 -10.894 -10.110  1.00  0.00      WATR
-ATOM   1728 HT   HOH   404     0.85284 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1729 HT   HOH   404     -0.6610 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1730 OT   HOH   405     0.09589 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   1731 HT   HOH   405     0.85284 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1732 HT   HOH   405     -0.6610 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1733 OT   HOH   406     2.55910 -10.894 -7.6470  1.00  0.00      WATR
-ATOM   1734 HT   HOH   406     3.31605 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1735 HT   HOH   406     1.80215 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1736 OT   HOH   407     2.55910 -13.357 -5.1838  1.00  0.00      WATR
-ATOM   1737 HT   HOH   407     3.31605 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1738 HT   HOH   407     1.80215 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1739 OT   HOH   408     0.09589 -10.894 -5.1838  1.00  0.00      WATR
-ATOM   1740 HT   HOH   408     0.85284 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   1741 HT   HOH   408     -0.6610 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   1742 OT   HOH   409     0.09589 -13.357 -2.7206  1.00  0.00      WATR
-ATOM   1743 HT   HOH   409     0.85284 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   1744 HT   HOH   409     -0.6610 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   1745 OT   HOH   410     2.55910 -10.894 -2.7206  1.00  0.00      WATR
-ATOM   1746 HT   HOH   410     3.31605 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   1747 HT   HOH   410     1.80215 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   1748 OT   HOH   411     2.55910 -13.357 -0.2573  1.00  0.00      WATR
-ATOM   1749 HT   HOH   411     3.31605 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   1750 HT   HOH   411     1.80215 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   1751 OT   HOH   412     0.09589 -13.357 2.20580  1.00  0.00      WATR
-ATOM   1752 HT   HOH   412     0.85284 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1753 HT   HOH   412     -0.6610 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1754 OT   HOH   413     2.55910 -10.894 2.20580  1.00  0.00      WATR
-ATOM   1755 HT   HOH   413     3.31605 -10.308 2.20580  1.00  0.00      WATR
-ATOM   1756 HT   HOH   413     1.80215 -10.308 2.20580  1.00  0.00      WATR
-ATOM   1757 OT   HOH   414     2.55910 -13.357 4.66901  1.00  0.00      WATR
-ATOM   1758 HT   HOH   414     3.31605 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1759 HT   HOH   414     1.80215 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1760 OT   HOH   415     0.09589 -10.894 4.66901  1.00  0.00      WATR
-ATOM   1761 HT   HOH   415     0.85284 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1762 HT   HOH   415     -0.6610 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1763 OT   HOH   416     0.09589 -13.357 7.13221  1.00  0.00      WATR
-ATOM   1764 HT   HOH   416     0.85284 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1765 HT   HOH   416     -0.6610 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1766 OT   HOH   417     2.55910 -10.894 7.13221  1.00  0.00      WATR
-ATOM   1767 HT   HOH   417     3.31605 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1768 HT   HOH   417     1.80215 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1769 OT   HOH   418     2.55910 -13.357 9.59542  1.00  0.00      WATR
-ATOM   1770 HT   HOH   418     3.31605 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1771 HT   HOH   418     1.80215 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1772 OT   HOH   419     0.09589 -10.894 9.59542  1.00  0.00      WATR
-ATOM   1773 HT   HOH   419     0.85284 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1774 HT   HOH   419     -0.6610 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1775 OT   HOH   420     0.09589 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   1776 HT   HOH   420     0.85284 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1777 HT   HOH   420     -0.6610 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1778 OT   HOH   421     2.55910 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   1779 HT   HOH   421     3.31605 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1780 HT   HOH   421     1.80215 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1781 OT   HOH   422     2.55910 -8.4312 -5.1838  1.00  0.00      WATR
-ATOM   1782 HT   HOH   422     3.31605 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM   1783 HT   HOH   422     1.80215 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM   1784 OT   HOH   423     0.09589 -3.5048 -12.573  1.00  0.00      WATR
-ATOM   1785 HT   HOH   423     0.85284 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1786 HT   HOH   423     -0.6610 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   1787 OT   HOH   424     2.55910 -1.0416 -12.573  1.00  0.00      WATR
-ATOM   1788 HT   HOH   424     3.31605 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1789 HT   HOH   424     1.80215 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   1790 OT   HOH   425     0.09589 1.42160 -12.573  1.00  0.00      WATR
-ATOM   1791 HT   HOH   425     0.85284 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1792 HT   HOH   425     -0.6610 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1793 OT   HOH   426     2.55910 3.88480 -12.573  1.00  0.00      WATR
-ATOM   1794 HT   HOH   426     3.31605 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1795 HT   HOH   426     1.80215 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1796 OT   HOH   427     0.09589 3.88480 -10.110  1.00  0.00      WATR
-ATOM   1797 HT   HOH   427     0.85284 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1798 HT   HOH   427     -0.6610 4.47069 -10.110  1.00  0.00      WATR
-ATOM   1799 OT   HOH   428     0.09589 3.88480 9.59542  1.00  0.00      WATR
-ATOM   1800 HT   HOH   428     0.85284 4.47069 9.59542  1.00  0.00      WATR
-ATOM   1801 HT   HOH   428     -0.6610 4.47069 9.59542  1.00  0.00      WATR
-ATOM   1802 OT   HOH   429     0.09589 6.34801 -12.573  1.00  0.00      WATR
-ATOM   1803 HT   HOH   429     0.85284 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1804 HT   HOH   429     -0.6610 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1805 OT   HOH   430     2.55910 8.81121 -12.573  1.00  0.00      WATR
-ATOM   1806 HT   HOH   430     3.31605 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1807 HT   HOH   430     1.80215 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1808 OT   HOH   431     2.55910 6.34801 -10.110  1.00  0.00      WATR
-ATOM   1809 HT   HOH   431     3.31605 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1810 HT   HOH   431     1.80215 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1811 OT   HOH   432     0.09589 8.81121 -10.110  1.00  0.00      WATR
-ATOM   1812 HT   HOH   432     0.85284 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1813 HT   HOH   432     -0.6610 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1814 OT   HOH   433     0.09589 8.81121 4.66901  1.00  0.00      WATR
-ATOM   1815 HT   HOH   433     0.85284 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1816 HT   HOH   433     -0.6610 9.39710 4.66901  1.00  0.00      WATR
-ATOM   1817 OT   HOH   434     2.55910 8.81121 7.13221  1.00  0.00      WATR
-ATOM   1818 HT   HOH   434     3.31605 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1819 HT   HOH   434     1.80215 9.39710 7.13221  1.00  0.00      WATR
-ATOM   1820 OT   HOH   435     0.09589 8.81121 9.59542  1.00  0.00      WATR
-ATOM   1821 HT   HOH   435     0.85284 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1822 HT   HOH   435     -0.6610 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1823 OT   HOH   436     0.09589 11.2744 -12.573  1.00  0.00      WATR
-ATOM   1824 HT   HOH   436     0.85284 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1825 HT   HOH   436     -0.6610 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1826 OT   HOH   437     2.55910 13.7376 -12.573  1.00  0.00      WATR
-ATOM   1827 HT   HOH   437     3.31605 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1828 HT   HOH   437     1.80215 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1829 OT   HOH   438     2.55910 11.2744 -10.110  1.00  0.00      WATR
-ATOM   1830 HT   HOH   438     3.31605 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1831 HT   HOH   438     1.80215 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1832 OT   HOH   439     0.09589 13.7376 -10.110  1.00  0.00      WATR
-ATOM   1833 HT   HOH   439     0.85284 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1834 HT   HOH   439     -0.6610 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1835 OT   HOH   440     0.09589 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   1836 HT   HOH   440     0.85284 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1837 HT   HOH   440     -0.6610 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1838 OT   HOH   441     2.55910 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   1839 HT   HOH   441     3.31605 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1840 HT   HOH   441     1.80215 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1841 OT   HOH   442     2.55910 11.2744 -5.1838  1.00  0.00      WATR
-ATOM   1842 HT   HOH   442     3.31605 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1843 HT   HOH   442     1.80215 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1844 OT   HOH   443     0.09589 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   1845 HT   HOH   443     0.85284 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1846 HT   HOH   443     -0.6610 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1847 OT   HOH   444     2.55910 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   1848 HT   HOH   444     3.31605 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1849 HT   HOH   444     1.80215 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1850 OT   HOH   445     0.09589 13.7376 4.66901  1.00  0.00      WATR
-ATOM   1851 HT   HOH   445     0.85284 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1852 HT   HOH   445     -0.6610 14.3235 4.66901  1.00  0.00      WATR
-ATOM   1853 OT   HOH   446     0.09589 11.2744 7.13221  1.00  0.00      WATR
-ATOM   1854 HT   HOH   446     0.85284 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1855 HT   HOH   446     -0.6610 11.8603 7.13221  1.00  0.00      WATR
-ATOM   1856 OT   HOH   447     2.55910 13.7376 7.13221  1.00  0.00      WATR
-ATOM   1857 HT   HOH   447     3.31605 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1858 HT   HOH   447     1.80215 14.3235 7.13221  1.00  0.00      WATR
-ATOM   1859 OT   HOH   448     2.55910 11.2744 9.59542  1.00  0.00      WATR
-ATOM   1860 HT   HOH   448     3.31605 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1861 HT   HOH   448     1.80215 11.8603 9.59542  1.00  0.00      WATR
-ATOM   1862 OT   HOH   449     0.09589 13.7376 9.59542  1.00  0.00      WATR
-ATOM   1863 HT   HOH   449     0.85284 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1864 HT   HOH   449     -0.6610 14.3235 9.59542  1.00  0.00      WATR
-ATOM   1865 OT   HOH   450     5.02230 -13.357 -12.573  1.00  0.00      WATR
-ATOM   1866 HT   HOH   450     5.77925 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1867 HT   HOH   450     4.26535 -12.771 -12.573  1.00  0.00      WATR
-ATOM   1868 OT   HOH   451     7.48551 -10.894 -12.573  1.00  0.00      WATR
-ATOM   1869 HT   HOH   451     8.24246 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1870 HT   HOH   451     6.72856 -10.308 -12.573  1.00  0.00      WATR
-ATOM   1871 OT   HOH   452     7.48551 -13.357 -10.110  1.00  0.00      WATR
-ATOM   1872 HT   HOH   452     8.24246 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1873 HT   HOH   452     6.72856 -12.771 -10.110  1.00  0.00      WATR
-ATOM   1874 OT   HOH   453     5.02230 -10.894 -10.110  1.00  0.00      WATR
-ATOM   1875 HT   HOH   453     5.77925 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1876 HT   HOH   453     4.26535 -10.308 -10.110  1.00  0.00      WATR
-ATOM   1877 OT   HOH   454     5.02230 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   1878 HT   HOH   454     5.77925 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1879 HT   HOH   454     4.26535 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   1880 OT   HOH   455     7.48551 -10.894 -7.6470  1.00  0.00      WATR
-ATOM   1881 HT   HOH   455     8.24246 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1882 HT   HOH   455     6.72856 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   1883 OT   HOH   456     7.48551 -13.357 -5.1838  1.00  0.00      WATR
-ATOM   1884 HT   HOH   456     8.24246 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1885 HT   HOH   456     6.72856 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   1886 OT   HOH   457     5.02230 -10.894 -5.1838  1.00  0.00      WATR
-ATOM   1887 HT   HOH   457     5.77925 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   1888 HT   HOH   457     4.26535 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   1889 OT   HOH   458     5.02230 -13.357 -2.7206  1.00  0.00      WATR
-ATOM   1890 HT   HOH   458     5.77925 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   1891 HT   HOH   458     4.26535 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   1892 OT   HOH   459     7.48551 -10.894 -2.7206  1.00  0.00      WATR
-ATOM   1893 HT   HOH   459     8.24246 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   1894 HT   HOH   459     6.72856 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   1895 OT   HOH   460     7.48551 -13.357 -0.2573  1.00  0.00      WATR
-ATOM   1896 HT   HOH   460     8.24246 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   1897 HT   HOH   460     6.72856 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   1898 OT   HOH   461     5.02230 -13.357 2.20580  1.00  0.00      WATR
-ATOM   1899 HT   HOH   461     5.77925 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1900 HT   HOH   461     4.26535 -12.771 2.20580  1.00  0.00      WATR
-ATOM   1901 OT   HOH   462     7.48551 -10.894 2.20580  1.00  0.00      WATR
-ATOM   1902 HT   HOH   462     8.24246 -10.308 2.20580  1.00  0.00      WATR
-ATOM   1903 HT   HOH   462     6.72856 -10.308 2.20580  1.00  0.00      WATR
-ATOM   1904 OT   HOH   463     7.48551 -13.357 4.66901  1.00  0.00      WATR
-ATOM   1905 HT   HOH   463     8.24246 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1906 HT   HOH   463     6.72856 -12.771 4.66901  1.00  0.00      WATR
-ATOM   1907 OT   HOH   464     5.02230 -10.894 4.66901  1.00  0.00      WATR
-ATOM   1908 HT   HOH   464     5.77925 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1909 HT   HOH   464     4.26535 -10.308 4.66901  1.00  0.00      WATR
-ATOM   1910 OT   HOH   465     5.02230 -13.357 7.13221  1.00  0.00      WATR
-ATOM   1911 HT   HOH   465     5.77925 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1912 HT   HOH   465     4.26535 -12.771 7.13221  1.00  0.00      WATR
-ATOM   1913 OT   HOH   466     7.48551 -10.894 7.13221  1.00  0.00      WATR
-ATOM   1914 HT   HOH   466     8.24246 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1915 HT   HOH   466     6.72856 -10.308 7.13221  1.00  0.00      WATR
-ATOM   1916 OT   HOH   467     7.48551 -13.357 9.59542  1.00  0.00      WATR
-ATOM   1917 HT   HOH   467     8.24246 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1918 HT   HOH   467     6.72856 -12.771 9.59542  1.00  0.00      WATR
-ATOM   1919 OT   HOH   468     5.02230 -10.894 9.59542  1.00  0.00      WATR
-ATOM   1920 HT   HOH   468     5.77925 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1921 HT   HOH   468     4.26535 -10.308 9.59542  1.00  0.00      WATR
-ATOM   1922 OT   HOH   469     5.02230 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   1923 HT   HOH   469     5.77925 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1924 HT   HOH   469     4.26535 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   1925 OT   HOH   470     7.48551 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   1926 HT   HOH   470     8.24246 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1927 HT   HOH   470     6.72856 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   1928 OT   HOH   471     5.02230 -5.9680 -10.110  1.00  0.00      WATR
-ATOM   1929 HT   HOH   471     5.77925 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1930 HT   HOH   471     4.26535 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   1931 OT   HOH   472     5.02230 -8.4312 -7.6470  1.00  0.00      WATR
-ATOM   1932 HT   HOH   472     5.77925 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   1933 HT   HOH   472     4.26535 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   1934 OT   HOH   473     7.48551 -8.4312 9.59542  1.00  0.00      WATR
-ATOM   1935 HT   HOH   473     8.24246 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   1936 HT   HOH   473     6.72856 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   1937 OT   HOH   474     5.02230 -1.0416 9.59542  1.00  0.00      WATR
-ATOM   1938 HT   HOH   474     5.77925 -0.4557 9.59542  1.00  0.00      WATR
-ATOM   1939 HT   HOH   474     4.26535 -0.4557 9.59542  1.00  0.00      WATR
-ATOM   1940 OT   HOH   475     5.02230 1.42160 -12.573  1.00  0.00      WATR
-ATOM   1941 HT   HOH   475     5.77925 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1942 HT   HOH   475     4.26535 2.00748 -12.573  1.00  0.00      WATR
-ATOM   1943 OT   HOH   476     7.48551 3.88480 -12.573  1.00  0.00      WATR
-ATOM   1944 HT   HOH   476     8.24246 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1945 HT   HOH   476     6.72856 4.47069 -12.573  1.00  0.00      WATR
-ATOM   1946 OT   HOH   477     7.48551 1.42160 9.59542  1.00  0.00      WATR
-ATOM   1947 HT   HOH   477     8.24246 2.00748 9.59542  1.00  0.00      WATR
-ATOM   1948 HT   HOH   477     6.72856 2.00748 9.59542  1.00  0.00      WATR
-ATOM   1949 OT   HOH   478     5.02230 6.34801 -12.573  1.00  0.00      WATR
-ATOM   1950 HT   HOH   478     5.77925 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1951 HT   HOH   478     4.26535 6.93389 -12.573  1.00  0.00      WATR
-ATOM   1952 OT   HOH   479     7.48551 8.81121 -12.573  1.00  0.00      WATR
-ATOM   1953 HT   HOH   479     8.24246 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1954 HT   HOH   479     6.72856 9.39710 -12.573  1.00  0.00      WATR
-ATOM   1955 OT   HOH   480     7.48551 6.34801 -10.110  1.00  0.00      WATR
-ATOM   1956 HT   HOH   480     8.24246 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1957 HT   HOH   480     6.72856 6.93389 -10.110  1.00  0.00      WATR
-ATOM   1958 OT   HOH   481     5.02230 8.81121 -10.110  1.00  0.00      WATR
-ATOM   1959 HT   HOH   481     5.77925 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1960 HT   HOH   481     4.26535 9.39710 -10.110  1.00  0.00      WATR
-ATOM   1961 OT   HOH   482     7.48551 8.81121 -7.6470  1.00  0.00      WATR
-ATOM   1962 HT   HOH   482     8.24246 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   1963 HT   HOH   482     6.72856 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   1964 OT   HOH   483     7.48551 6.34801 9.59542  1.00  0.00      WATR
-ATOM   1965 HT   HOH   483     8.24246 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1966 HT   HOH   483     6.72856 6.93389 9.59542  1.00  0.00      WATR
-ATOM   1967 OT   HOH   484     5.02230 8.81121 9.59542  1.00  0.00      WATR
-ATOM   1968 HT   HOH   484     5.77925 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1969 HT   HOH   484     4.26535 9.39710 9.59542  1.00  0.00      WATR
-ATOM   1970 OT   HOH   485     5.02230 11.2744 -12.573  1.00  0.00      WATR
-ATOM   1971 HT   HOH   485     5.77925 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1972 HT   HOH   485     4.26535 11.8603 -12.573  1.00  0.00      WATR
-ATOM   1973 OT   HOH   486     7.48551 13.7376 -12.573  1.00  0.00      WATR
-ATOM   1974 HT   HOH   486     8.24246 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1975 HT   HOH   486     6.72856 14.3235 -12.573  1.00  0.00      WATR
-ATOM   1976 OT   HOH   487     7.48551 11.2744 -10.110  1.00  0.00      WATR
-ATOM   1977 HT   HOH   487     8.24246 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1978 HT   HOH   487     6.72856 11.8603 -10.110  1.00  0.00      WATR
-ATOM   1979 OT   HOH   488     5.02230 13.7376 -10.110  1.00  0.00      WATR
-ATOM   1980 HT   HOH   488     5.77925 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1981 HT   HOH   488     4.26535 14.3235 -10.110  1.00  0.00      WATR
-ATOM   1982 OT   HOH   489     5.02230 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   1983 HT   HOH   489     5.77925 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1984 HT   HOH   489     4.26535 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   1985 OT   HOH   490     7.48551 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   1986 HT   HOH   490     8.24246 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1987 HT   HOH   490     6.72856 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   1988 OT   HOH   491     7.48551 11.2744 -5.1838  1.00  0.00      WATR
-ATOM   1989 HT   HOH   491     8.24246 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1990 HT   HOH   491     6.72856 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   1991 OT   HOH   492     5.02230 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   1992 HT   HOH   492     5.77925 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1993 HT   HOH   492     4.26535 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   1994 OT   HOH   493     5.02230 11.2744 -2.7206  1.00  0.00      WATR
-ATOM   1995 HT   HOH   493     5.77925 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   1996 HT   HOH   493     4.26535 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   1997 OT   HOH   494     7.48551 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   1998 HT   HOH   494     8.24246 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   1999 HT   HOH   494     6.72856 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   2000 OT   HOH   495     7.48551 13.7376 2.20580  1.00  0.00      WATR
-ATOM   2001 HT   HOH   495     8.24246 14.3235 2.20580  1.00  0.00      WATR
-ATOM   2002 HT   HOH   495     6.72856 14.3235 2.20580  1.00  0.00      WATR
-ATOM   2003 OT   HOH   496     5.02230 13.7376 4.66901  1.00  0.00      WATR
-ATOM   2004 HT   HOH   496     5.77925 14.3235 4.66901  1.00  0.00      WATR
-ATOM   2005 HT   HOH   496     4.26535 14.3235 4.66901  1.00  0.00      WATR
-ATOM   2006 SOD  ION   497     7.48551 13.7376 7.13221  1.00  0.00      SALT
-ATOM   2007 OT   HOH   498     7.48551 11.2744 9.59542  1.00  0.00      WATR
-ATOM   2008 HT   HOH   498     8.24246 11.8603 9.59542  1.00  0.00      WATR
-ATOM   2009 HT   HOH   498     6.72856 11.8603 9.59542  1.00  0.00      WATR
-ATOM   2010 OT   HOH   499     5.02230 13.7376 9.59542  1.00  0.00      WATR
-ATOM   2011 HT   HOH   499     5.77925 14.3235 9.59542  1.00  0.00      WATR
-ATOM   2012 HT   HOH   499     4.26535 14.3235 9.59542  1.00  0.00      WATR
-ATOM   2013 OT   HOH   500     9.94871 -13.357 -12.573  1.00  0.00      WATR
-ATOM   2014 HT   HOH   500     10.7056 -12.771 -12.573  1.00  0.00      WATR
-ATOM   2015 HT   HOH   500     9.19176 -12.771 -12.573  1.00  0.00      WATR
-ATOM   2016 OT   HOH   501     12.4119 -10.894 -12.573  1.00  0.00      WATR
-ATOM   2017 HT   HOH   501     13.1688 -10.308 -12.573  1.00  0.00      WATR
-ATOM   2018 HT   HOH   501     11.6549 -10.308 -12.573  1.00  0.00      WATR
-ATOM   2019 OT   HOH   502     12.4119 -13.357 -10.110  1.00  0.00      WATR
-ATOM   2020 HT   HOH   502     13.1688 -12.771 -10.110  1.00  0.00      WATR
-ATOM   2021 HT   HOH   502     11.6549 -12.771 -10.110  1.00  0.00      WATR
-ATOM   2022 OT   HOH   503     9.94871 -10.894 -10.110  1.00  0.00      WATR
-ATOM   2023 HT   HOH   503     10.7056 -10.308 -10.110  1.00  0.00      WATR
-ATOM   2024 HT   HOH   503     9.19176 -10.308 -10.110  1.00  0.00      WATR
-ATOM   2025 OT   HOH   504     9.94871 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   2026 HT   HOH   504     10.7056 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   2027 HT   HOH   504     9.19176 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   2028 OT   HOH   505     12.4119 -10.894 -7.6470  1.00  0.00      WATR
-ATOM   2029 HT   HOH   505     13.1688 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   2030 HT   HOH   505     11.6549 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   2031 OT   HOH   506     12.4119 -13.357 -5.1838  1.00  0.00      WATR
-ATOM   2032 HT   HOH   506     13.1688 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   2033 HT   HOH   506     11.6549 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   2034 OT   HOH   507     9.94871 -10.894 -5.1838  1.00  0.00      WATR
-ATOM   2035 HT   HOH   507     10.7056 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   2036 HT   HOH   507     9.19176 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   2037 OT   HOH   508     9.94871 -13.357 -2.7206  1.00  0.00      WATR
-ATOM   2038 HT   HOH   508     10.7056 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   2039 HT   HOH   508     9.19176 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   2040 OT   HOH   509     12.4119 -10.894 -2.7206  1.00  0.00      WATR
-ATOM   2041 HT   HOH   509     13.1688 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   2042 HT   HOH   509     11.6549 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   2043 OT   HOH   510     12.4119 -13.357 -0.2573  1.00  0.00      WATR
-ATOM   2044 HT   HOH   510     13.1688 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   2045 HT   HOH   510     11.6549 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   2046 OT   HOH   511     9.94871 -10.894 -0.2573  1.00  0.00      WATR
-ATOM   2047 HT   HOH   511     10.7056 -10.308 -0.2573  1.00  0.00      WATR
-ATOM   2048 HT   HOH   511     9.19176 -10.308 -0.2573  1.00  0.00      WATR
-ATOM   2049 OT   HOH   512     9.94871 -13.357 2.20580  1.00  0.00      WATR
-ATOM   2050 HT   HOH   512     10.7056 -12.771 2.20580  1.00  0.00      WATR
-ATOM   2051 HT   HOH   512     9.19176 -12.771 2.20580  1.00  0.00      WATR
-ATOM   2052 OT   HOH   513     12.4119 -10.894 2.20580  1.00  0.00      WATR
-ATOM   2053 HT   HOH   513     13.1688 -10.308 2.20580  1.00  0.00      WATR
-ATOM   2054 HT   HOH   513     11.6549 -10.308 2.20580  1.00  0.00      WATR
-ATOM   2055 OT   HOH   514     12.4119 -13.357 4.66901  1.00  0.00      WATR
-ATOM   2056 HT   HOH   514     13.1688 -12.771 4.66901  1.00  0.00      WATR
-ATOM   2057 HT   HOH   514     11.6549 -12.771 4.66901  1.00  0.00      WATR
-ATOM   2058 OT   HOH   515     9.94871 -10.894 4.66901  1.00  0.00      WATR
-ATOM   2059 HT   HOH   515     10.7056 -10.308 4.66901  1.00  0.00      WATR
-ATOM   2060 HT   HOH   515     9.19176 -10.308 4.66901  1.00  0.00      WATR
-ATOM   2061 OT   HOH   516     9.94871 -13.357 7.13221  1.00  0.00      WATR
-ATOM   2062 HT   HOH   516     10.7056 -12.771 7.13221  1.00  0.00      WATR
-ATOM   2063 HT   HOH   516     9.19176 -12.771 7.13221  1.00  0.00      WATR
-ATOM   2064 OT   HOH   517     12.4119 -10.894 7.13221  1.00  0.00      WATR
-ATOM   2065 HT   HOH   517     13.1688 -10.308 7.13221  1.00  0.00      WATR
-ATOM   2066 HT   HOH   517     11.6549 -10.308 7.13221  1.00  0.00      WATR
-ATOM   2067 OT   HOH   518     12.4119 -13.357 9.59542  1.00  0.00      WATR
-ATOM   2068 HT   HOH   518     13.1688 -12.771 9.59542  1.00  0.00      WATR
-ATOM   2069 HT   HOH   518     11.6549 -12.771 9.59542  1.00  0.00      WATR
-ATOM   2070 OT   HOH   519     9.94871 -10.894 9.59542  1.00  0.00      WATR
-ATOM   2071 HT   HOH   519     10.7056 -10.308 9.59542  1.00  0.00      WATR
-ATOM   2072 HT   HOH   519     9.19176 -10.308 9.59542  1.00  0.00      WATR
-ATOM   2073 OT   HOH   520     9.94871 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   2074 HT   HOH   520     10.7056 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   2075 HT   HOH   520     9.19176 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   2076 OT   HOH   521     12.4119 -5.9680 -12.573  1.00  0.00      WATR
-ATOM   2077 HT   HOH   521     13.1688 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   2078 HT   HOH   521     11.6549 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   2079 OT   HOH   522     12.4119 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   2080 HT   HOH   522     13.1688 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   2081 HT   HOH   522     11.6549 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   2082 OT   HOH   523     9.94871 -5.9680 -10.110  1.00  0.00      WATR
-ATOM   2083 HT   HOH   523     10.7056 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   2084 HT   HOH   523     9.19176 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   2085 OT   HOH   524     9.94871 -8.4312 -7.6470  1.00  0.00      WATR
-ATOM   2086 HT   HOH   524     10.7056 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   2087 HT   HOH   524     9.19176 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   2088 OT   HOH   525     12.4119 -5.9680 -7.6470  1.00  0.00      WATR
-ATOM   2089 HT   HOH   525     13.1688 -5.3821 -7.6470  1.00  0.00      WATR
-ATOM   2090 HT   HOH   525     11.6549 -5.3821 -7.6470  1.00  0.00      WATR
-ATOM   2091 OT   HOH   526     12.4119 -8.4312 -5.1838  1.00  0.00      WATR
-ATOM   2092 HT   HOH   526     13.1688 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM   2093 HT   HOH   526     11.6549 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM   2094 OT   HOH   527     12.4119 -8.4312 9.59542  1.00  0.00      WATR
-ATOM   2095 HT   HOH   527     13.1688 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   2096 HT   HOH   527     11.6549 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   2097 OT   HOH   528     9.94871 -5.9680 9.59542  1.00  0.00      WATR
-ATOM   2098 HT   HOH   528     10.7056 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   2099 HT   HOH   528     9.19176 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   2100 OT   HOH   529     9.94871 -3.5048 -12.573  1.00  0.00      WATR
-ATOM   2101 HT   HOH   529     10.7056 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   2102 HT   HOH   529     9.19176 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   2103 OT   HOH   530     12.4119 -1.0416 -12.573  1.00  0.00      WATR
-ATOM   2104 HT   HOH   530     13.1688 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   2105 HT   HOH   530     11.6549 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   2106 OT   HOH   531     12.4119 -3.5048 -10.110  1.00  0.00      WATR
-ATOM   2107 HT   HOH   531     13.1688 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   2108 HT   HOH   531     11.6549 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   2109 OT   HOH   532     9.94871 1.42160 -12.573  1.00  0.00      WATR
-ATOM   2110 HT   HOH   532     10.7056 2.00748 -12.573  1.00  0.00      WATR
-ATOM   2111 HT   HOH   532     9.19176 2.00748 -12.573  1.00  0.00      WATR
-ATOM   2112 OT   HOH   533     12.4119 3.88480 -12.573  1.00  0.00      WATR
-ATOM   2113 HT   HOH   533     13.1688 4.47069 -12.573  1.00  0.00      WATR
-ATOM   2114 HT   HOH   533     11.6549 4.47069 -12.573  1.00  0.00      WATR
-ATOM   2115 OT   HOH   534     12.4119 1.42160 -10.110  1.00  0.00      WATR
-ATOM   2116 HT   HOH   534     13.1688 2.00748 -10.110  1.00  0.00      WATR
-ATOM   2117 HT   HOH   534     11.6549 2.00748 -10.110  1.00  0.00      WATR
-ATOM   2118 OT   HOH   535     9.94871 3.88480 -10.110  1.00  0.00      WATR
-ATOM   2119 HT   HOH   535     10.7056 4.47069 -10.110  1.00  0.00      WATR
-ATOM   2120 HT   HOH   535     9.19176 4.47069 -10.110  1.00  0.00      WATR
-ATOM   2121 OT   HOH   536     12.4119 1.42160 9.59542  1.00  0.00      WATR
-ATOM   2122 HT   HOH   536     13.1688 2.00748 9.59542  1.00  0.00      WATR
-ATOM   2123 HT   HOH   536     11.6549 2.00748 9.59542  1.00  0.00      WATR
-ATOM   2124 OT   HOH   537     9.94871 3.88480 9.59542  1.00  0.00      WATR
-ATOM   2125 HT   HOH   537     10.7056 4.47069 9.59542  1.00  0.00      WATR
-ATOM   2126 HT   HOH   537     9.19176 4.47069 9.59542  1.00  0.00      WATR
-ATOM   2127 OT   HOH   538     9.94871 6.34801 -12.573  1.00  0.00      WATR
-ATOM   2128 HT   HOH   538     10.7056 6.93389 -12.573  1.00  0.00      WATR
-ATOM   2129 HT   HOH   538     9.19176 6.93389 -12.573  1.00  0.00      WATR
-ATOM   2130 OT   HOH   539     12.4119 8.81121 -12.573  1.00  0.00      WATR
-ATOM   2131 HT   HOH   539     13.1688 9.39710 -12.573  1.00  0.00      WATR
-ATOM   2132 HT   HOH   539     11.6549 9.39710 -12.573  1.00  0.00      WATR
-ATOM   2133 OT   HOH   540     12.4119 6.34801 -10.110  1.00  0.00      WATR
-ATOM   2134 HT   HOH   540     13.1688 6.93389 -10.110  1.00  0.00      WATR
-ATOM   2135 HT   HOH   540     11.6549 6.93389 -10.110  1.00  0.00      WATR
-ATOM   2136 OT   HOH   541     9.94871 8.81121 -10.110  1.00  0.00      WATR
-ATOM   2137 HT   HOH   541     10.7056 9.39710 -10.110  1.00  0.00      WATR
-ATOM   2138 HT   HOH   541     9.19176 9.39710 -10.110  1.00  0.00      WATR
-ATOM   2139 OT   HOH   542     12.4119 8.81121 -7.6470  1.00  0.00      WATR
-ATOM   2140 HT   HOH   542     13.1688 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   2141 HT   HOH   542     11.6549 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   2142 OT   HOH   543     12.4119 8.81121 -2.7206  1.00  0.00      WATR
-ATOM   2143 HT   HOH   543     13.1688 9.39710 -2.7206  1.00  0.00      WATR
-ATOM   2144 HT   HOH   543     11.6549 9.39710 -2.7206  1.00  0.00      WATR
-ATOM   2145 OT   HOH   544     12.4119 8.81121 2.20580  1.00  0.00      WATR
-ATOM   2146 HT   HOH   544     13.1688 9.39710 2.20580  1.00  0.00      WATR
-ATOM   2147 HT   HOH   544     11.6549 9.39710 2.20580  1.00  0.00      WATR
-ATOM   2148 OT   HOH   545     12.4119 8.81121 7.13221  1.00  0.00      WATR
-ATOM   2149 HT   HOH   545     13.1688 9.39710 7.13221  1.00  0.00      WATR
-ATOM   2150 HT   HOH   545     11.6549 9.39710 7.13221  1.00  0.00      WATR
-ATOM   2151 OT   HOH   546     12.4119 6.34801 9.59542  1.00  0.00      WATR
-ATOM   2152 HT   HOH   546     13.1688 6.93389 9.59542  1.00  0.00      WATR
-ATOM   2153 HT   HOH   546     11.6549 6.93389 9.59542  1.00  0.00      WATR
-ATOM   2154 OT   HOH   547     9.94871 8.81121 9.59542  1.00  0.00      WATR
-ATOM   2155 HT   HOH   547     10.7056 9.39710 9.59542  1.00  0.00      WATR
-ATOM   2156 HT   HOH   547     9.19176 9.39710 9.59542  1.00  0.00      WATR
-ATOM   2157 OT   HOH   548     9.94871 11.2744 -12.573  1.00  0.00      WATR
-ATOM   2158 HT   HOH   548     10.7056 11.8603 -12.573  1.00  0.00      WATR
-ATOM   2159 HT   HOH   548     9.19176 11.8603 -12.573  1.00  0.00      WATR
-ATOM   2160 OT   HOH   549     12.4119 13.7376 -12.573  1.00  0.00      WATR
-ATOM   2161 HT   HOH   549     13.1688 14.3235 -12.573  1.00  0.00      WATR
-ATOM   2162 HT   HOH   549     11.6549 14.3235 -12.573  1.00  0.00      WATR
-ATOM   2163 OT   HOH   550     12.4119 11.2744 -10.110  1.00  0.00      WATR
-ATOM   2164 HT   HOH   550     13.1688 11.8603 -10.110  1.00  0.00      WATR
-ATOM   2165 HT   HOH   550     11.6549 11.8603 -10.110  1.00  0.00      WATR
-ATOM   2166 OT   HOH   551     9.94871 13.7376 -10.110  1.00  0.00      WATR
-ATOM   2167 HT   HOH   551     10.7056 14.3235 -10.110  1.00  0.00      WATR
-ATOM   2168 HT   HOH   551     9.19176 14.3235 -10.110  1.00  0.00      WATR
-ATOM   2169 OT   HOH   552     9.94871 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   2170 HT   HOH   552     10.7056 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   2171 HT   HOH   552     9.19176 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   2172 OT   HOH   553     12.4119 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   2173 HT   HOH   553     13.1688 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   2174 HT   HOH   553     11.6549 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   2175 OT   HOH   554     12.4119 11.2744 -5.1838  1.00  0.00      WATR
-ATOM   2176 HT   HOH   554     13.1688 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   2177 HT   HOH   554     11.6549 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   2178 OT   HOH   555     9.94871 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   2179 HT   HOH   555     10.7056 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   2180 HT   HOH   555     9.19176 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   2181 OT   HOH   556     12.4119 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   2182 HT   HOH   556     13.1688 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   2183 HT   HOH   556     11.6549 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   2184 OT   HOH   557     12.4119 11.2744 -0.2573  1.00  0.00      WATR
-ATOM   2185 HT   HOH   557     13.1688 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   2186 HT   HOH   557     11.6549 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   2187 OT   HOH   558     9.94871 13.7376 -0.2573  1.00  0.00      WATR
-ATOM   2188 HT   HOH   558     10.7056 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   2189 HT   HOH   558     9.19176 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   2190 OT   HOH   559     12.4119 13.7376 2.20580  1.00  0.00      WATR
-ATOM   2191 HT   HOH   559     13.1688 14.3235 2.20580  1.00  0.00      WATR
-ATOM   2192 HT   HOH   559     11.6549 14.3235 2.20580  1.00  0.00      WATR
-ATOM   2193 OT   HOH   560     12.4119 11.2744 4.66901  1.00  0.00      WATR
-ATOM   2194 HT   HOH   560     13.1688 11.8603 4.66901  1.00  0.00      WATR
-ATOM   2195 HT   HOH   560     11.6549 11.8603 4.66901  1.00  0.00      WATR
-ATOM   2196 OT   HOH   561     9.94871 13.7376 4.66901  1.00  0.00      WATR
-ATOM   2197 HT   HOH   561     10.7056 14.3235 4.66901  1.00  0.00      WATR
-ATOM   2198 HT   HOH   561     9.19176 14.3235 4.66901  1.00  0.00      WATR
-ATOM   2199 OT   HOH   562     9.94871 11.2744 7.13221  1.00  0.00      WATR
-ATOM   2200 HT   HOH   562     10.7056 11.8603 7.13221  1.00  0.00      WATR
-ATOM   2201 HT   HOH   562     9.19176 11.8603 7.13221  1.00  0.00      WATR
-ATOM   2202 OT   HOH   563     12.4119 13.7376 7.13221  1.00  0.00      WATR
-ATOM   2203 HT   HOH   563     13.1688 14.3235 7.13221  1.00  0.00      WATR
-ATOM   2204 HT   HOH   563     11.6549 14.3235 7.13221  1.00  0.00      WATR
-ATOM   2205 OT   HOH   564     12.4119 11.2744 9.59542  1.00  0.00      WATR
-ATOM   2206 HT   HOH   564     13.1688 11.8603 9.59542  1.00  0.00      WATR
-ATOM   2207 HT   HOH   564     11.6549 11.8603 9.59542  1.00  0.00      WATR
-ATOM   2208 OT   HOH   565     9.94871 13.7376 9.59542  1.00  0.00      WATR
-ATOM   2209 HT   HOH   565     10.7056 14.3235 9.59542  1.00  0.00      WATR
-ATOM   2210 HT   HOH   565     9.19176 14.3235 9.59542  1.00  0.00      WATR
-ATOM   2211 OT   HOH   566     14.8751 -13.357 -12.573  1.00  0.00      WATR
-ATOM   2212 HT   HOH   566     15.6320 -12.771 -12.573  1.00  0.00      WATR
-ATOM   2213 HT   HOH   566     14.1181 -12.771 -12.573  1.00  0.00      WATR
-ATOM   2214 OT   HOH   567     17.3383 -10.894 -12.573  1.00  0.00      WATR
-ATOM   2215 HT   HOH   567     18.0952 -10.308 -12.573  1.00  0.00      WATR
-ATOM   2216 HT   HOH   567     16.5813 -10.308 -12.573  1.00  0.00      WATR
-ATOM   2217 OT   HOH   568     17.3383 -13.357 -10.110  1.00  0.00      WATR
-ATOM   2218 HT   HOH   568     18.0952 -12.771 -10.110  1.00  0.00      WATR
-ATOM   2219 HT   HOH   568     16.5813 -12.771 -10.110  1.00  0.00      WATR
-ATOM   2220 OT   HOH   569     14.8751 -10.894 -10.110  1.00  0.00      WATR
-ATOM   2221 HT   HOH   569     15.6320 -10.308 -10.110  1.00  0.00      WATR
-ATOM   2222 HT   HOH   569     14.1181 -10.308 -10.110  1.00  0.00      WATR
-ATOM   2223 OT   HOH   570     14.8751 -13.357 -7.6470  1.00  0.00      WATR
-ATOM   2224 HT   HOH   570     15.6320 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   2225 HT   HOH   570     14.1181 -12.771 -7.6470  1.00  0.00      WATR
-ATOM   2226 OT   HOH   571     17.3383 -10.894 -7.6470  1.00  0.00      WATR
-ATOM   2227 HT   HOH   571     18.0952 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   2228 HT   HOH   571     16.5813 -10.308 -7.6470  1.00  0.00      WATR
-ATOM   2229 OT   HOH   572     17.3383 -13.357 -5.1838  1.00  0.00      WATR
-ATOM   2230 HT   HOH   572     18.0952 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   2231 HT   HOH   572     16.5813 -12.771 -5.1838  1.00  0.00      WATR
-ATOM   2232 OT   HOH   573     14.8751 -10.894 -5.1838  1.00  0.00      WATR
-ATOM   2233 HT   HOH   573     15.6320 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   2234 HT   HOH   573     14.1181 -10.308 -5.1838  1.00  0.00      WATR
-ATOM   2235 OT   HOH   574     14.8751 -13.357 -2.7206  1.00  0.00      WATR
-ATOM   2236 HT   HOH   574     15.6320 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   2237 HT   HOH   574     14.1181 -12.771 -2.7206  1.00  0.00      WATR
-ATOM   2238 OT   HOH   575     17.3383 -10.894 -2.7206  1.00  0.00      WATR
-ATOM   2239 HT   HOH   575     18.0952 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   2240 HT   HOH   575     16.5813 -10.308 -2.7206  1.00  0.00      WATR
-ATOM   2241 OT   HOH   576     17.3383 -13.357 -0.2573  1.00  0.00      WATR
-ATOM   2242 HT   HOH   576     18.0952 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   2243 HT   HOH   576     16.5813 -12.771 -0.2573  1.00  0.00      WATR
-ATOM   2244 OT   HOH   577     14.8751 -10.894 -0.2573  1.00  0.00      WATR
-ATOM   2245 HT   HOH   577     15.6320 -10.308 -0.2573  1.00  0.00      WATR
-ATOM   2246 HT   HOH   577     14.1181 -10.308 -0.2573  1.00  0.00      WATR
-ATOM   2247 OT   HOH   578     14.8751 -13.357 2.20580  1.00  0.00      WATR
-ATOM   2248 HT   HOH   578     15.6320 -12.771 2.20580  1.00  0.00      WATR
-ATOM   2249 HT   HOH   578     14.1181 -12.771 2.20580  1.00  0.00      WATR
-ATOM   2250 OT   HOH   579     17.3383 -10.894 2.20580  1.00  0.00      WATR
-ATOM   2251 HT   HOH   579     18.0952 -10.308 2.20580  1.00  0.00      WATR
-ATOM   2252 HT   HOH   579     16.5813 -10.308 2.20580  1.00  0.00      WATR
-ATOM   2253 OT   HOH   580     17.3383 -13.357 4.66901  1.00  0.00      WATR
-ATOM   2254 HT   HOH   580     18.0952 -12.771 4.66901  1.00  0.00      WATR
-ATOM   2255 HT   HOH   580     16.5813 -12.771 4.66901  1.00  0.00      WATR
-ATOM   2256 OT   HOH   581     14.8751 -10.894 4.66901  1.00  0.00      WATR
-ATOM   2257 HT   HOH   581     15.6320 -10.308 4.66901  1.00  0.00      WATR
-ATOM   2258 HT   HOH   581     14.1181 -10.308 4.66901  1.00  0.00      WATR
-ATOM   2259 OT   HOH   582     14.8751 -13.357 7.13221  1.00  0.00      WATR
-ATOM   2260 HT   HOH   582     15.6320 -12.771 7.13221  1.00  0.00      WATR
-ATOM   2261 HT   HOH   582     14.1181 -12.771 7.13221  1.00  0.00      WATR
-ATOM   2262 OT   HOH   583     17.3383 -10.894 7.13221  1.00  0.00      WATR
-ATOM   2263 HT   HOH   583     18.0952 -10.308 7.13221  1.00  0.00      WATR
-ATOM   2264 HT   HOH   583     16.5813 -10.308 7.13221  1.00  0.00      WATR
-ATOM   2265 OT   HOH   584     17.3383 -13.357 9.59542  1.00  0.00      WATR
-ATOM   2266 HT   HOH   584     18.0952 -12.771 9.59542  1.00  0.00      WATR
-ATOM   2267 HT   HOH   584     16.5813 -12.771 9.59542  1.00  0.00      WATR
-ATOM   2268 OT   HOH   585     14.8751 -10.894 9.59542  1.00  0.00      WATR
-ATOM   2269 HT   HOH   585     15.6320 -10.308 9.59542  1.00  0.00      WATR
-ATOM   2270 HT   HOH   585     14.1181 -10.308 9.59542  1.00  0.00      WATR
-ATOM   2271 OT   HOH   586     14.8751 -8.4312 -12.573  1.00  0.00      WATR
-ATOM   2272 HT   HOH   586     15.6320 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   2273 HT   HOH   586     14.1181 -7.8453 -12.573  1.00  0.00      WATR
-ATOM   2274 OT   HOH   587     17.3383 -5.9680 -12.573  1.00  0.00      WATR
-ATOM   2275 HT   HOH   587     18.0952 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   2276 HT   HOH   587     16.5813 -5.3821 -12.573  1.00  0.00      WATR
-ATOM   2277 OT   HOH   588     17.3383 -8.4312 -10.110  1.00  0.00      WATR
-ATOM   2278 HT   HOH   588     18.0952 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   2279 HT   HOH   588     16.5813 -7.8453 -10.110  1.00  0.00      WATR
-ATOM   2280 OT   HOH   589     14.8751 -5.9680 -10.110  1.00  0.00      WATR
-ATOM   2281 HT   HOH   589     15.6320 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   2282 HT   HOH   589     14.1181 -5.3821 -10.110  1.00  0.00      WATR
-ATOM   2283 OT   HOH   590     14.8751 -8.4312 -7.6470  1.00  0.00      WATR
-ATOM   2284 HT   HOH   590     15.6320 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   2285 HT   HOH   590     14.1181 -7.8453 -7.6470  1.00  0.00      WATR
-ATOM   2286 OT   HOH   591     17.3383 -5.9680 -7.6470  1.00  0.00      WATR
-ATOM   2287 HT   HOH   591     18.0952 -5.3821 -7.6470  1.00  0.00      WATR
-ATOM   2288 HT   HOH   591     16.5813 -5.3821 -7.6470  1.00  0.00      WATR
-ATOM   2289 OT   HOH   592     17.3383 -8.4312 -5.1838  1.00  0.00      WATR
-ATOM   2290 HT   HOH   592     18.0952 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM   2291 HT   HOH   592     16.5813 -7.8453 -5.1838  1.00  0.00      WATR
-ATOM   2292 OT   HOH   593     14.8751 -8.4312 -2.7206  1.00  0.00      WATR
-ATOM   2293 HT   HOH   593     15.6320 -7.8453 -2.7206  1.00  0.00      WATR
-ATOM   2294 HT   HOH   593     14.1181 -7.8453 -2.7206  1.00  0.00      WATR
-ATOM   2295 OT   HOH   594     17.3383 -8.4312 -0.2573  1.00  0.00      WATR
-ATOM   2296 HT   HOH   594     18.0952 -7.8453 -0.2573  1.00  0.00      WATR
-ATOM   2297 HT   HOH   594     16.5813 -7.8453 -0.2573  1.00  0.00      WATR
-ATOM   2298 OT   HOH   595     17.3383 -8.4312 4.66901  1.00  0.00      WATR
-ATOM   2299 HT   HOH   595     18.0952 -7.8453 4.66901  1.00  0.00      WATR
-ATOM   2300 HT   HOH   595     16.5813 -7.8453 4.66901  1.00  0.00      WATR
-ATOM   2301 OT   HOH   596     14.8751 -8.4312 7.13221  1.00  0.00      WATR
-ATOM   2302 HT   HOH   596     15.6320 -7.8453 7.13221  1.00  0.00      WATR
-ATOM   2303 HT   HOH   596     14.1181 -7.8453 7.13221  1.00  0.00      WATR
-ATOM   2304 OT   HOH   597     17.3383 -5.9680 7.13221  1.00  0.00      WATR
-ATOM   2305 HT   HOH   597     18.0952 -5.3821 7.13221  1.00  0.00      WATR
-ATOM   2306 HT   HOH   597     16.5813 -5.3821 7.13221  1.00  0.00      WATR
-ATOM   2307 OT   HOH   598     17.3383 -8.4312 9.59542  1.00  0.00      WATR
-ATOM   2308 HT   HOH   598     18.0952 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   2309 HT   HOH   598     16.5813 -7.8453 9.59542  1.00  0.00      WATR
-ATOM   2310 OT   HOH   599     14.8751 -5.9680 9.59542  1.00  0.00      WATR
-ATOM   2311 HT   HOH   599     15.6320 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   2312 HT   HOH   599     14.1181 -5.3821 9.59542  1.00  0.00      WATR
-ATOM   2313 OT   HOH   600     14.8751 -3.5048 -12.573  1.00  0.00      WATR
-ATOM   2314 HT   HOH   600     15.6320 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   2315 HT   HOH   600     14.1181 -2.9189 -12.573  1.00  0.00      WATR
-ATOM   2316 OT   HOH   601     17.3383 -1.0416 -12.573  1.00  0.00      WATR
-ATOM   2317 HT   HOH   601     18.0952 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   2318 HT   HOH   601     16.5813 -0.4557 -12.573  1.00  0.00      WATR
-ATOM   2319 OT   HOH   602     17.3383 -3.5048 -10.110  1.00  0.00      WATR
-ATOM   2320 HT   HOH   602     18.0952 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   2321 HT   HOH   602     16.5813 -2.9189 -10.110  1.00  0.00      WATR
-ATOM   2322 OT   HOH   603     14.8751 -1.0416 -10.110  1.00  0.00      WATR
-ATOM   2323 HT   HOH   603     15.6320 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   2324 HT   HOH   603     14.1181 -0.4557 -10.110  1.00  0.00      WATR
-ATOM   2325 OT   HOH   604     14.8751 -3.5048 -7.6470  1.00  0.00      WATR
-ATOM   2326 HT   HOH   604     15.6320 -2.9189 -7.6470  1.00  0.00      WATR
-ATOM   2327 HT   HOH   604     14.1181 -2.9189 -7.6470  1.00  0.00      WATR
-ATOM   2328 OT   HOH   605     17.3383 -1.0416 -7.6470  1.00  0.00      WATR
-ATOM   2329 HT   HOH   605     18.0952 -0.4557 -7.6470  1.00  0.00      WATR
-ATOM   2330 HT   HOH   605     16.5813 -0.4557 -7.6470  1.00  0.00      WATR
-ATOM   2331 OT   HOH   606     14.8751 -1.0416 -5.1838  1.00  0.00      WATR
-ATOM   2332 HT   HOH   606     15.6320 -0.4557 -5.1838  1.00  0.00      WATR
-ATOM   2333 HT   HOH   606     14.1181 -0.4557 -5.1838  1.00  0.00      WATR
-ATOM   2334 OT   HOH   607     17.3383 -1.0416 -2.7206  1.00  0.00      WATR
-ATOM   2335 HT   HOH   607     18.0952 -0.4557 -2.7206  1.00  0.00      WATR
-ATOM   2336 HT   HOH   607     16.5813 -0.4557 -2.7206  1.00  0.00      WATR
-ATOM   2337 OT   HOH   608     17.3383 -1.0416 7.13221  1.00  0.00      WATR
-ATOM   2338 HT   HOH   608     18.0952 -0.4557 7.13221  1.00  0.00      WATR
-ATOM   2339 HT   HOH   608     16.5813 -0.4557 7.13221  1.00  0.00      WATR
-ATOM   2340 OT   HOH   609     17.3383 -3.5048 9.59542  1.00  0.00      WATR
-ATOM   2341 HT   HOH   609     18.0952 -2.9189 9.59542  1.00  0.00      WATR
-ATOM   2342 HT   HOH   609     16.5813 -2.9189 9.59542  1.00  0.00      WATR
-ATOM   2343 OT   HOH   610     14.8751 1.42160 -12.573  1.00  0.00      WATR
-ATOM   2344 HT   HOH   610     15.6320 2.00748 -12.573  1.00  0.00      WATR
-ATOM   2345 HT   HOH   610     14.1181 2.00748 -12.573  1.00  0.00      WATR
-ATOM   2346 OT   HOH   611     17.3383 3.88480 -12.573  1.00  0.00      WATR
-ATOM   2347 HT   HOH   611     18.0952 4.47069 -12.573  1.00  0.00      WATR
-ATOM   2348 HT   HOH   611     16.5813 4.47069 -12.573  1.00  0.00      WATR
-ATOM   2349 OT   HOH   612     17.3383 1.42160 -10.110  1.00  0.00      WATR
-ATOM   2350 HT   HOH   612     18.0952 2.00748 -10.110  1.00  0.00      WATR
-ATOM   2351 HT   HOH   612     16.5813 2.00748 -10.110  1.00  0.00      WATR
-ATOM   2352 OT   HOH   613     14.8751 3.88480 -10.110  1.00  0.00      WATR
-ATOM   2353 HT   HOH   613     15.6320 4.47069 -10.110  1.00  0.00      WATR
-ATOM   2354 HT   HOH   613     14.1181 4.47069 -10.110  1.00  0.00      WATR
-ATOM   2355 OT   HOH   614     14.8751 1.42160 -7.6470  1.00  0.00      WATR
-ATOM   2356 HT   HOH   614     15.6320 2.00748 -7.6470  1.00  0.00      WATR
-ATOM   2357 HT   HOH   614     14.1181 2.00748 -7.6470  1.00  0.00      WATR
-ATOM   2358 OT   HOH   615     17.3383 3.88480 -7.6470  1.00  0.00      WATR
-ATOM   2359 HT   HOH   615     18.0952 4.47069 -7.6470  1.00  0.00      WATR
-ATOM   2360 HT   HOH   615     16.5813 4.47069 -7.6470  1.00  0.00      WATR
-ATOM   2361 OT   HOH   616     17.3383 1.42160 -5.1838  1.00  0.00      WATR
-ATOM   2362 HT   HOH   616     18.0952 2.00748 -5.1838  1.00  0.00      WATR
-ATOM   2363 HT   HOH   616     16.5813 2.00748 -5.1838  1.00  0.00      WATR
-ATOM   2364 SOD  ION   617     17.3383 3.88480 -2.7206  1.00  0.00      SALT
-ATOM   2365 OT   HOH   618     17.3383 3.88480 2.20580  1.00  0.00      WATR
-ATOM   2366 HT   HOH   618     18.0952 4.47069 2.20580  1.00  0.00      WATR
-ATOM   2367 HT   HOH   618     16.5813 4.47069 2.20580  1.00  0.00      WATR
-ATOM   2368 OT   HOH   619     17.3383 3.88480 7.13221  1.00  0.00      WATR
-ATOM   2369 HT   HOH   619     18.0952 4.47069 7.13221  1.00  0.00      WATR
-ATOM   2370 HT   HOH   619     16.5813 4.47069 7.13221  1.00  0.00      WATR
-ATOM   2371 OT   HOH   620     17.3383 1.42160 9.59542  1.00  0.00      WATR
-ATOM   2372 HT   HOH   620     18.0952 2.00748 9.59542  1.00  0.00      WATR
-ATOM   2373 HT   HOH   620     16.5813 2.00748 9.59542  1.00  0.00      WATR
-ATOM   2374 OT   HOH   621     14.8751 3.88480 9.59542  1.00  0.00      WATR
-ATOM   2375 HT   HOH   621     15.6320 4.47069 9.59542  1.00  0.00      WATR
-ATOM   2376 HT   HOH   621     14.1181 4.47069 9.59542  1.00  0.00      WATR
-ATOM   2377 OT   HOH   622     14.8751 6.34801 -12.573  1.00  0.00      WATR
-ATOM   2378 HT   HOH   622     15.6320 6.93389 -12.573  1.00  0.00      WATR
-ATOM   2379 HT   HOH   622     14.1181 6.93389 -12.573  1.00  0.00      WATR
-ATOM   2380 OT   HOH   623     17.3383 8.81121 -12.573  1.00  0.00      WATR
-ATOM   2381 HT   HOH   623     18.0952 9.39710 -12.573  1.00  0.00      WATR
-ATOM   2382 HT   HOH   623     16.5813 9.39710 -12.573  1.00  0.00      WATR
-ATOM   2383 OT   HOH   624     17.3383 6.34801 -10.110  1.00  0.00      WATR
-ATOM   2384 HT   HOH   624     18.0952 6.93389 -10.110  1.00  0.00      WATR
-ATOM   2385 HT   HOH   624     16.5813 6.93389 -10.110  1.00  0.00      WATR
-ATOM   2386 OT   HOH   625     14.8751 8.81121 -10.110  1.00  0.00      WATR
-ATOM   2387 HT   HOH   625     15.6320 9.39710 -10.110  1.00  0.00      WATR
-ATOM   2388 HT   HOH   625     14.1181 9.39710 -10.110  1.00  0.00      WATR
-ATOM   2389 OT   HOH   626     14.8751 6.34801 -7.6470  1.00  0.00      WATR
-ATOM   2390 HT   HOH   626     15.6320 6.93389 -7.6470  1.00  0.00      WATR
-ATOM   2391 HT   HOH   626     14.1181 6.93389 -7.6470  1.00  0.00      WATR
-ATOM   2392 OT   HOH   627     17.3383 8.81121 -7.6470  1.00  0.00      WATR
-ATOM   2393 HT   HOH   627     18.0952 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   2394 HT   HOH   627     16.5813 9.39710 -7.6470  1.00  0.00      WATR
-ATOM   2395 OT   HOH   628     17.3383 6.34801 -5.1838  1.00  0.00      WATR
-ATOM   2396 HT   HOH   628     18.0952 6.93389 -5.1838  1.00  0.00      WATR
-ATOM   2397 HT   HOH   628     16.5813 6.93389 -5.1838  1.00  0.00      WATR
-ATOM   2398 OT   HOH   629     14.8751 8.81121 -5.1838  1.00  0.00      WATR
-ATOM   2399 HT   HOH   629     15.6320 9.39710 -5.1838  1.00  0.00      WATR
-ATOM   2400 HT   HOH   629     14.1181 9.39710 -5.1838  1.00  0.00      WATR
-ATOM   2401 OT   HOH   630     14.8751 6.34801 -2.7206  1.00  0.00      WATR
-ATOM   2402 HT   HOH   630     15.6320 6.93389 -2.7206  1.00  0.00      WATR
-ATOM   2403 HT   HOH   630     14.1181 6.93389 -2.7206  1.00  0.00      WATR
-ATOM   2404 OT   HOH   631     17.3383 8.81121 -2.7206  1.00  0.00      WATR
-ATOM   2405 HT   HOH   631     18.0952 9.39710 -2.7206  1.00  0.00      WATR
-ATOM   2406 HT   HOH   631     16.5813 9.39710 -2.7206  1.00  0.00      WATR
-ATOM   2407 OT   HOH   632     17.3383 6.34801 -0.2573  1.00  0.00      WATR
-ATOM   2408 HT   HOH   632     18.0952 6.93389 -0.2573  1.00  0.00      WATR
-ATOM   2409 HT   HOH   632     16.5813 6.93389 -0.2573  1.00  0.00      WATR
-ATOM   2410 OT   HOH   633     14.8751 8.81121 -0.2573  1.00  0.00      WATR
-ATOM   2411 HT   HOH   633     15.6320 9.39710 -0.2573  1.00  0.00      WATR
-ATOM   2412 HT   HOH   633     14.1181 9.39710 -0.2573  1.00  0.00      WATR
-ATOM   2413 OT   HOH   634     17.3383 8.81121 2.20580  1.00  0.00      WATR
-ATOM   2414 HT   HOH   634     18.0952 9.39710 2.20580  1.00  0.00      WATR
-ATOM   2415 HT   HOH   634     16.5813 9.39710 2.20580  1.00  0.00      WATR
-ATOM   2416 OT   HOH   635     17.3383 6.34801 4.66901  1.00  0.00      WATR
-ATOM   2417 HT   HOH   635     18.0952 6.93389 4.66901  1.00  0.00      WATR
-ATOM   2418 HT   HOH   635     16.5813 6.93389 4.66901  1.00  0.00      WATR
-ATOM   2419 OT   HOH   636     14.8751 8.81121 4.66901  1.00  0.00      WATR
-ATOM   2420 HT   HOH   636     15.6320 9.39710 4.66901  1.00  0.00      WATR
-ATOM   2421 HT   HOH   636     14.1181 9.39710 4.66901  1.00  0.00      WATR
-ATOM   2422 OT   HOH   637     14.8751 6.34801 7.13221  1.00  0.00      WATR
-ATOM   2423 HT   HOH   637     15.6320 6.93389 7.13221  1.00  0.00      WATR
-ATOM   2424 HT   HOH   637     14.1181 6.93389 7.13221  1.00  0.00      WATR
-ATOM   2425 OT   HOH   638     17.3383 8.81121 7.13221  1.00  0.00      WATR
-ATOM   2426 HT   HOH   638     18.0952 9.39710 7.13221  1.00  0.00      WATR
-ATOM   2427 HT   HOH   638     16.5813 9.39710 7.13221  1.00  0.00      WATR
-ATOM   2428 OT   HOH   639     17.3383 6.34801 9.59542  1.00  0.00      WATR
-ATOM   2429 HT   HOH   639     18.0952 6.93389 9.59542  1.00  0.00      WATR
-ATOM   2430 HT   HOH   639     16.5813 6.93389 9.59542  1.00  0.00      WATR
-ATOM   2431 OT   HOH   640     14.8751 8.81121 9.59542  1.00  0.00      WATR
-ATOM   2432 HT   HOH   640     15.6320 9.39710 9.59542  1.00  0.00      WATR
-ATOM   2433 HT   HOH   640     14.1181 9.39710 9.59542  1.00  0.00      WATR
-ATOM   2434 OT   HOH   641     14.8751 11.2744 -12.573  1.00  0.00      WATR
-ATOM   2435 HT   HOH   641     15.6320 11.8603 -12.573  1.00  0.00      WATR
-ATOM   2436 HT   HOH   641     14.1181 11.8603 -12.573  1.00  0.00      WATR
-ATOM   2437 OT   HOH   642     17.3383 13.7376 -12.573  1.00  0.00      WATR
-ATOM   2438 HT   HOH   642     18.0952 14.3235 -12.573  1.00  0.00      WATR
-ATOM   2439 HT   HOH   642     16.5813 14.3235 -12.573  1.00  0.00      WATR
-ATOM   2440 OT   HOH   643     17.3383 11.2744 -10.110  1.00  0.00      WATR
-ATOM   2441 HT   HOH   643     18.0952 11.8603 -10.110  1.00  0.00      WATR
-ATOM   2442 HT   HOH   643     16.5813 11.8603 -10.110  1.00  0.00      WATR
-ATOM   2443 OT   HOH   644     14.8751 13.7376 -10.110  1.00  0.00      WATR
-ATOM   2444 HT   HOH   644     15.6320 14.3235 -10.110  1.00  0.00      WATR
-ATOM   2445 HT   HOH   644     14.1181 14.3235 -10.110  1.00  0.00      WATR
-ATOM   2446 OT   HOH   645     14.8751 11.2744 -7.6470  1.00  0.00      WATR
-ATOM   2447 HT   HOH   645     15.6320 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   2448 HT   HOH   645     14.1181 11.8603 -7.6470  1.00  0.00      WATR
-ATOM   2449 OT   HOH   646     17.3383 13.7376 -7.6470  1.00  0.00      WATR
-ATOM   2450 HT   HOH   646     18.0952 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   2451 HT   HOH   646     16.5813 14.3235 -7.6470  1.00  0.00      WATR
-ATOM   2452 OT   HOH   647     17.3383 11.2744 -5.1838  1.00  0.00      WATR
-ATOM   2453 HT   HOH   647     18.0952 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   2454 HT   HOH   647     16.5813 11.8603 -5.1838  1.00  0.00      WATR
-ATOM   2455 OT   HOH   648     14.8751 13.7376 -5.1838  1.00  0.00      WATR
-ATOM   2456 HT   HOH   648     15.6320 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   2457 HT   HOH   648     14.1181 14.3235 -5.1838  1.00  0.00      WATR
-ATOM   2458 OT   HOH   649     14.8751 11.2744 -2.7206  1.00  0.00      WATR
-ATOM   2459 HT   HOH   649     15.6320 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   2460 HT   HOH   649     14.1181 11.8603 -2.7206  1.00  0.00      WATR
-ATOM   2461 OT   HOH   650     17.3383 13.7376 -2.7206  1.00  0.00      WATR
-ATOM   2462 HT   HOH   650     18.0952 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   2463 HT   HOH   650     16.5813 14.3235 -2.7206  1.00  0.00      WATR
-ATOM   2464 OT   HOH   651     17.3383 11.2744 -0.2573  1.00  0.00      WATR
-ATOM   2465 HT   HOH   651     18.0952 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   2466 HT   HOH   651     16.5813 11.8603 -0.2573  1.00  0.00      WATR
-ATOM   2467 OT   HOH   652     14.8751 13.7376 -0.2573  1.00  0.00      WATR
-ATOM   2468 HT   HOH   652     15.6320 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   2469 HT   HOH   652     14.1181 14.3235 -0.2573  1.00  0.00      WATR
-ATOM   2470 OT   HOH   653     14.8751 11.2744 2.20580  1.00  0.00      WATR
-ATOM   2471 HT   HOH   653     15.6320 11.8603 2.20580  1.00  0.00      WATR
-ATOM   2472 HT   HOH   653     14.1181 11.8603 2.20580  1.00  0.00      WATR
-ATOM   2473 OT   HOH   654     17.3383 13.7376 2.20580  1.00  0.00      WATR
-ATOM   2474 HT   HOH   654     18.0952 14.3235 2.20580  1.00  0.00      WATR
-ATOM   2475 HT   HOH   654     16.5813 14.3235 2.20580  1.00  0.00      WATR
-ATOM   2476 OT   HOH   655     17.3383 11.2744 4.66901  1.00  0.00      WATR
-ATOM   2477 HT   HOH   655     18.0952 11.8603 4.66901  1.00  0.00      WATR
-ATOM   2478 HT   HOH   655     16.5813 11.8603 4.66901  1.00  0.00      WATR
-ATOM   2479 OT   HOH   656     14.8751 13.7376 4.66901  1.00  0.00      WATR
-ATOM   2480 HT   HOH   656     15.6320 14.3235 4.66901  1.00  0.00      WATR
-ATOM   2481 HT   HOH   656     14.1181 14.3235 4.66901  1.00  0.00      WATR
-ATOM   2482 OT   HOH   657     14.8751 11.2744 7.13221  1.00  0.00      WATR
-ATOM   2483 HT   HOH   657     15.6320 11.8603 7.13221  1.00  0.00      WATR
-ATOM   2484 HT   HOH   657     14.1181 11.8603 7.13221  1.00  0.00      WATR
-ATOM   2485 OT   HOH   658     17.3383 13.7376 7.13221  1.00  0.00      WATR
-ATOM   2486 HT   HOH   658     18.0952 14.3235 7.13221  1.00  0.00      WATR
-ATOM   2487 HT   HOH   658     16.5813 14.3235 7.13221  1.00  0.00      WATR
-ATOM   2488 OT   HOH   659     17.3383 11.2744 9.59542  1.00  0.00      WATR
-ATOM   2489 HT   HOH   659     18.0952 11.8603 9.59542  1.00  0.00      WATR
-ATOM   2490 HT   HOH   659     16.5813 11.8603 9.59542  1.00  0.00      WATR
-ATOM   2491 OT   HOH   660     14.8751 13.7376 9.59542  1.00  0.00      WATR
-ATOM   2492 HT   HOH   660     15.6320 14.3235 9.59542  1.00  0.00      WATR
-ATOM   2493 HT   HOH   660     14.1181 14.3235 9.59542  1.00  0.00      WATR
-ATOM   2494 OT   HOH   661     19.8015 -13.357 -12.573  1.00  0.00      WATR
-ATOM   2495 HT   HOH   661     20.5584 -12.771 -12.573  1.00  0.00      WATR
-ATOM   2496 HT   HOH   661     19.0445 -12.771 -12.573  1.00  0.00      WATR
-ATOM   2497 SOD  ION   662     22.2647 -10.894 -12.573  1.00  0.00      SALT
+ATOM    886 SOD  ION   123     -17.146 -13.357 -0.2573  1.00  0.00      SALT
+ATOM    887 OT   HOH   124     -19.609 -10.894 -0.2573  1.00  0.00      WATR
+ATOM    888 HT   HOH   124     -18.852 -10.308 -0.2573  1.00  0.00      WATR
+ATOM    889 HT   HOH   124     -20.366 -10.308 -0.2573  1.00  0.00      WATR
+ATOM    890 OT   HOH   125     -19.609 -13.357 2.20580  1.00  0.00      WATR
+ATOM    891 HT   HOH   125     -18.852 -12.771 2.20580  1.00  0.00      WATR
+ATOM    892 HT   HOH   125     -20.366 -12.771 2.20580  1.00  0.00      WATR
+ATOM    893 OT   HOH   126     -17.146 -10.894 2.20580  1.00  0.00      WATR
+ATOM    894 HT   HOH   126     -16.389 -10.308 2.20580  1.00  0.00      WATR
+ATOM    895 HT   HOH   126     -17.903 -10.308 2.20580  1.00  0.00      WATR
+ATOM    896 OT   HOH   127     -17.146 -13.357 4.66901  1.00  0.00      WATR
+ATOM    897 HT   HOH   127     -16.389 -12.771 4.66901  1.00  0.00      WATR
+ATOM    898 HT   HOH   127     -17.903 -12.771 4.66901  1.00  0.00      WATR
+ATOM    899 OT   HOH   128     -19.609 -10.894 4.66901  1.00  0.00      WATR
+ATOM    900 HT   HOH   128     -18.852 -10.308 4.66901  1.00  0.00      WATR
+ATOM    901 HT   HOH   128     -20.366 -10.308 4.66901  1.00  0.00      WATR
+ATOM    902 OT   HOH   129     -19.609 -13.357 7.13221  1.00  0.00      WATR
+ATOM    903 HT   HOH   129     -18.852 -12.771 7.13221  1.00  0.00      WATR
+ATOM    904 HT   HOH   129     -20.366 -12.771 7.13221  1.00  0.00      WATR
+ATOM    905 OT   HOH   130     -17.146 -10.894 7.13221  1.00  0.00      WATR
+ATOM    906 HT   HOH   130     -16.389 -10.308 7.13221  1.00  0.00      WATR
+ATOM    907 HT   HOH   130     -17.903 -10.308 7.13221  1.00  0.00      WATR
+ATOM    908 OT   HOH   131     -17.146 -13.357 9.59542  1.00  0.00      WATR
+ATOM    909 HT   HOH   131     -16.389 -12.771 9.59542  1.00  0.00      WATR
+ATOM    910 HT   HOH   131     -17.903 -12.771 9.59542  1.00  0.00      WATR
+ATOM    911 OT   HOH   132     -19.609 -10.894 9.59542  1.00  0.00      WATR
+ATOM    912 HT   HOH   132     -18.852 -10.308 9.59542  1.00  0.00      WATR
+ATOM    913 HT   HOH   132     -20.366 -10.308 9.59542  1.00  0.00      WATR
+ATOM    914 OT   HOH   133     -19.609 -8.4312 -12.573  1.00  0.00      WATR
+ATOM    915 HT   HOH   133     -18.852 -7.8453 -12.573  1.00  0.00      WATR
+ATOM    916 HT   HOH   133     -20.366 -7.8453 -12.573  1.00  0.00      WATR
+ATOM    917 OT   HOH   134     -17.146 -5.9680 -12.573  1.00  0.00      WATR
+ATOM    918 HT   HOH   134     -16.389 -5.3821 -12.573  1.00  0.00      WATR
+ATOM    919 HT   HOH   134     -17.903 -5.3821 -12.573  1.00  0.00      WATR
+ATOM    920 OT   HOH   135     -17.146 -8.4312 -10.110  1.00  0.00      WATR
+ATOM    921 HT   HOH   135     -16.389 -7.8453 -10.110  1.00  0.00      WATR
+ATOM    922 HT   HOH   135     -17.903 -7.8453 -10.110  1.00  0.00      WATR
+ATOM    923 OT   HOH   136     -19.609 -5.9680 -10.110  1.00  0.00      WATR
+ATOM    924 HT   HOH   136     -18.852 -5.3821 -10.110  1.00  0.00      WATR
+ATOM    925 HT   HOH   136     -20.366 -5.3821 -10.110  1.00  0.00      WATR
+ATOM    926 OT   HOH   137     -19.609 -8.4312 -7.6470  1.00  0.00      WATR
+ATOM    927 HT   HOH   137     -18.852 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM    928 HT   HOH   137     -20.366 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM    929 OT   HOH   138     -17.146 -5.9680 -7.6470  1.00  0.00      WATR
+ATOM    930 HT   HOH   138     -16.389 -5.3821 -7.6470  1.00  0.00      WATR
+ATOM    931 HT   HOH   138     -17.903 -5.3821 -7.6470  1.00  0.00      WATR
+ATOM    932 OT   HOH   139     -17.146 -8.4312 -5.1838  1.00  0.00      WATR
+ATOM    933 HT   HOH   139     -16.389 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM    934 HT   HOH   139     -17.903 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM    935 OT   HOH   140     -19.609 -5.9680 -5.1838  1.00  0.00      WATR
+ATOM    936 HT   HOH   140     -18.852 -5.3821 -5.1838  1.00  0.00      WATR
+ATOM    937 HT   HOH   140     -20.366 -5.3821 -5.1838  1.00  0.00      WATR
+ATOM    938 OT   HOH   141     -19.609 -8.4312 -2.7206  1.00  0.00      WATR
+ATOM    939 HT   HOH   141     -18.852 -7.8453 -2.7206  1.00  0.00      WATR
+ATOM    940 HT   HOH   141     -20.366 -7.8453 -2.7206  1.00  0.00      WATR
+ATOM    941 OT   HOH   142     -17.146 -5.9680 -2.7206  1.00  0.00      WATR
+ATOM    942 HT   HOH   142     -16.389 -5.3821 -2.7206  1.00  0.00      WATR
+ATOM    943 HT   HOH   142     -17.903 -5.3821 -2.7206  1.00  0.00      WATR
+ATOM    944 OT   HOH   143     -17.146 -8.4312 -0.2573  1.00  0.00      WATR
+ATOM    945 HT   HOH   143     -16.389 -7.8453 -0.2573  1.00  0.00      WATR
+ATOM    946 HT   HOH   143     -17.903 -7.8453 -0.2573  1.00  0.00      WATR
+ATOM    947 OT   HOH   144     -19.609 -5.9680 -0.2573  1.00  0.00      WATR
+ATOM    948 HT   HOH   144     -18.852 -5.3821 -0.2573  1.00  0.00      WATR
+ATOM    949 HT   HOH   144     -20.366 -5.3821 -0.2573  1.00  0.00      WATR
+ATOM    950 OT   HOH   145     -19.609 -8.4312 2.20580  1.00  0.00      WATR
+ATOM    951 HT   HOH   145     -18.852 -7.8453 2.20580  1.00  0.00      WATR
+ATOM    952 HT   HOH   145     -20.366 -7.8453 2.20580  1.00  0.00      WATR
+ATOM    953 OT   HOH   146     -17.146 -5.9680 2.20580  1.00  0.00      WATR
+ATOM    954 HT   HOH   146     -16.389 -5.3821 2.20580  1.00  0.00      WATR
+ATOM    955 HT   HOH   146     -17.903 -5.3821 2.20580  1.00  0.00      WATR
+ATOM    956 OT   HOH   147     -17.146 -8.4312 4.66901  1.00  0.00      WATR
+ATOM    957 HT   HOH   147     -16.389 -7.8453 4.66901  1.00  0.00      WATR
+ATOM    958 HT   HOH   147     -17.903 -7.8453 4.66901  1.00  0.00      WATR
+ATOM    959 OT   HOH   148     -19.609 -5.9680 4.66901  1.00  0.00      WATR
+ATOM    960 HT   HOH   148     -18.852 -5.3821 4.66901  1.00  0.00      WATR
+ATOM    961 HT   HOH   148     -20.366 -5.3821 4.66901  1.00  0.00      WATR
+ATOM    962 OT   HOH   149     -19.609 -8.4312 7.13221  1.00  0.00      WATR
+ATOM    963 HT   HOH   149     -18.852 -7.8453 7.13221  1.00  0.00      WATR
+ATOM    964 HT   HOH   149     -20.366 -7.8453 7.13221  1.00  0.00      WATR
+ATOM    965 OT   HOH   150     -17.146 -5.9680 7.13221  1.00  0.00      WATR
+ATOM    966 HT   HOH   150     -16.389 -5.3821 7.13221  1.00  0.00      WATR
+ATOM    967 HT   HOH   150     -17.903 -5.3821 7.13221  1.00  0.00      WATR
+ATOM    968 OT   HOH   151     -17.146 -8.4312 9.59542  1.00  0.00      WATR
+ATOM    969 HT   HOH   151     -16.389 -7.8453 9.59542  1.00  0.00      WATR
+ATOM    970 HT   HOH   151     -17.903 -7.8453 9.59542  1.00  0.00      WATR
+ATOM    971 OT   HOH   152     -19.609 -5.9680 9.59542  1.00  0.00      WATR
+ATOM    972 HT   HOH   152     -18.852 -5.3821 9.59542  1.00  0.00      WATR
+ATOM    973 HT   HOH   152     -20.366 -5.3821 9.59542  1.00  0.00      WATR
+ATOM    974 OT   HOH   153     -19.609 -3.5048 -12.573  1.00  0.00      WATR
+ATOM    975 HT   HOH   153     -18.852 -2.9189 -12.573  1.00  0.00      WATR
+ATOM    976 HT   HOH   153     -20.366 -2.9189 -12.573  1.00  0.00      WATR
+ATOM    977 OT   HOH   154     -17.146 -1.0416 -12.573  1.00  0.00      WATR
+ATOM    978 HT   HOH   154     -16.389 -0.4557 -12.573  1.00  0.00      WATR
+ATOM    979 HT   HOH   154     -17.903 -0.4557 -12.573  1.00  0.00      WATR
+ATOM    980 OT   HOH   155     -17.146 -3.5048 -10.110  1.00  0.00      WATR
+ATOM    981 HT   HOH   155     -16.389 -2.9189 -10.110  1.00  0.00      WATR
+ATOM    982 HT   HOH   155     -17.903 -2.9189 -10.110  1.00  0.00      WATR
+ATOM    983 OT   HOH   156     -19.609 -1.0416 -10.110  1.00  0.00      WATR
+ATOM    984 HT   HOH   156     -18.852 -0.4557 -10.110  1.00  0.00      WATR
+ATOM    985 HT   HOH   156     -20.366 -0.4557 -10.110  1.00  0.00      WATR
+ATOM    986 OT   HOH   157     -19.609 -3.5048 -7.6470  1.00  0.00      WATR
+ATOM    987 HT   HOH   157     -18.852 -2.9189 -7.6470  1.00  0.00      WATR
+ATOM    988 HT   HOH   157     -20.366 -2.9189 -7.6470  1.00  0.00      WATR
+ATOM    989 OT   HOH   158     -17.146 -1.0416 -7.6470  1.00  0.00      WATR
+ATOM    990 HT   HOH   158     -16.389 -0.4557 -7.6470  1.00  0.00      WATR
+ATOM    991 HT   HOH   158     -17.903 -0.4557 -7.6470  1.00  0.00      WATR
+ATOM    992 OT   HOH   159     -17.146 -3.5048 -5.1838  1.00  0.00      WATR
+ATOM    993 HT   HOH   159     -16.389 -2.9189 -5.1838  1.00  0.00      WATR
+ATOM    994 HT   HOH   159     -17.903 -2.9189 -5.1838  1.00  0.00      WATR
+ATOM    995 SOD  ION   160     -19.609 -1.0416 -5.1838  1.00  0.00      SALT
+ATOM    996 OT   HOH   161     -19.609 -3.5048 -2.7206  1.00  0.00      WATR
+ATOM    997 HT   HOH   161     -18.852 -2.9189 -2.7206  1.00  0.00      WATR
+ATOM    998 HT   HOH   161     -20.366 -2.9189 -2.7206  1.00  0.00      WATR
+ATOM    999 OT   HOH   162     -17.146 -1.0416 -2.7206  1.00  0.00      WATR
+ATOM   1000 HT   HOH   162     -16.389 -0.4557 -2.7206  1.00  0.00      WATR
+ATOM   1001 HT   HOH   162     -17.903 -0.4557 -2.7206  1.00  0.00      WATR
+ATOM   1002 OT   HOH   163     -17.146 -3.5048 -0.2573  1.00  0.00      WATR
+ATOM   1003 HT   HOH   163     -16.389 -2.9189 -0.2573  1.00  0.00      WATR
+ATOM   1004 HT   HOH   163     -17.903 -2.9189 -0.2573  1.00  0.00      WATR
+ATOM   1005 OT   HOH   164     -19.609 -3.5048 2.20580  1.00  0.00      WATR
+ATOM   1006 HT   HOH   164     -18.852 -2.9189 2.20580  1.00  0.00      WATR
+ATOM   1007 HT   HOH   164     -20.366 -2.9189 2.20580  1.00  0.00      WATR
+ATOM   1008 OT   HOH   165     -17.146 -3.5048 4.66901  1.00  0.00      WATR
+ATOM   1009 HT   HOH   165     -16.389 -2.9189 4.66901  1.00  0.00      WATR
+ATOM   1010 HT   HOH   165     -17.903 -2.9189 4.66901  1.00  0.00      WATR
+ATOM   1011 OT   HOH   166     -19.609 -1.0416 4.66901  1.00  0.00      WATR
+ATOM   1012 HT   HOH   166     -18.852 -0.4557 4.66901  1.00  0.00      WATR
+ATOM   1013 HT   HOH   166     -20.366 -0.4557 4.66901  1.00  0.00      WATR
+ATOM   1014 OT   HOH   167     -19.609 -3.5048 7.13221  1.00  0.00      WATR
+ATOM   1015 HT   HOH   167     -18.852 -2.9189 7.13221  1.00  0.00      WATR
+ATOM   1016 HT   HOH   167     -20.366 -2.9189 7.13221  1.00  0.00      WATR
+ATOM   1017 OT   HOH   168     -17.146 -1.0416 7.13221  1.00  0.00      WATR
+ATOM   1018 HT   HOH   168     -16.389 -0.4557 7.13221  1.00  0.00      WATR
+ATOM   1019 HT   HOH   168     -17.903 -0.4557 7.13221  1.00  0.00      WATR
+ATOM   1020 OT   HOH   169     -17.146 -3.5048 9.59542  1.00  0.00      WATR
+ATOM   1021 HT   HOH   169     -16.389 -2.9189 9.59542  1.00  0.00      WATR
+ATOM   1022 HT   HOH   169     -17.903 -2.9189 9.59542  1.00  0.00      WATR
+ATOM   1023 OT   HOH   170     -19.609 -1.0416 9.59542  1.00  0.00      WATR
+ATOM   1024 HT   HOH   170     -18.852 -0.4557 9.59542  1.00  0.00      WATR
+ATOM   1025 HT   HOH   170     -20.366 -0.4557 9.59542  1.00  0.00      WATR
+ATOM   1026 OT   HOH   171     -19.609 1.42160 -12.573  1.00  0.00      WATR
+ATOM   1027 HT   HOH   171     -18.852 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1028 HT   HOH   171     -20.366 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1029 OT   HOH   172     -17.146 3.88480 -12.573  1.00  0.00      WATR
+ATOM   1030 HT   HOH   172     -16.389 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1031 HT   HOH   172     -17.903 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1032 OT   HOH   173     -17.146 1.42160 -10.110  1.00  0.00      WATR
+ATOM   1033 HT   HOH   173     -16.389 2.00748 -10.110  1.00  0.00      WATR
+ATOM   1034 HT   HOH   173     -17.903 2.00748 -10.110  1.00  0.00      WATR
+ATOM   1035 OT   HOH   174     -19.609 3.88480 -10.110  1.00  0.00      WATR
+ATOM   1036 HT   HOH   174     -18.852 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1037 HT   HOH   174     -20.366 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1038 OT   HOH   175     -19.609 1.42160 -7.6470  1.00  0.00      WATR
+ATOM   1039 HT   HOH   175     -18.852 2.00748 -7.6470  1.00  0.00      WATR
+ATOM   1040 HT   HOH   175     -20.366 2.00748 -7.6470  1.00  0.00      WATR
+ATOM   1041 OT   HOH   176     -17.146 3.88480 -7.6470  1.00  0.00      WATR
+ATOM   1042 HT   HOH   176     -16.389 4.47069 -7.6470  1.00  0.00      WATR
+ATOM   1043 HT   HOH   176     -17.903 4.47069 -7.6470  1.00  0.00      WATR
+ATOM   1044 OT   HOH   177     -17.146 1.42160 -5.1838  1.00  0.00      WATR
+ATOM   1045 HT   HOH   177     -16.389 2.00748 -5.1838  1.00  0.00      WATR
+ATOM   1046 HT   HOH   177     -17.903 2.00748 -5.1838  1.00  0.00      WATR
+ATOM   1047 OT   HOH   178     -19.609 3.88480 -5.1838  1.00  0.00      WATR
+ATOM   1048 HT   HOH   178     -18.852 4.47069 -5.1838  1.00  0.00      WATR
+ATOM   1049 HT   HOH   178     -20.366 4.47069 -5.1838  1.00  0.00      WATR
+ATOM   1050 OT   HOH   179     -19.609 1.42160 -2.7206  1.00  0.00      WATR
+ATOM   1051 HT   HOH   179     -18.852 2.00748 -2.7206  1.00  0.00      WATR
+ATOM   1052 HT   HOH   179     -20.366 2.00748 -2.7206  1.00  0.00      WATR
+ATOM   1053 OT   HOH   180     -17.146 3.88480 -2.7206  1.00  0.00      WATR
+ATOM   1054 HT   HOH   180     -16.389 4.47069 -2.7206  1.00  0.00      WATR
+ATOM   1055 HT   HOH   180     -17.903 4.47069 -2.7206  1.00  0.00      WATR
+ATOM   1056 OT   HOH   181     -19.609 3.88480 -0.2573  1.00  0.00      WATR
+ATOM   1057 HT   HOH   181     -18.852 4.47069 -0.2573  1.00  0.00      WATR
+ATOM   1058 HT   HOH   181     -20.366 4.47069 -0.2573  1.00  0.00      WATR
+ATOM   1059 OT   HOH   182     -17.146 3.88480 2.20580  1.00  0.00      WATR
+ATOM   1060 HT   HOH   182     -16.389 4.47069 2.20580  1.00  0.00      WATR
+ATOM   1061 HT   HOH   182     -17.903 4.47069 2.20580  1.00  0.00      WATR
+ATOM   1062 OT   HOH   183     -17.146 1.42160 4.66901  1.00  0.00      WATR
+ATOM   1063 HT   HOH   183     -16.389 2.00748 4.66901  1.00  0.00      WATR
+ATOM   1064 HT   HOH   183     -17.903 2.00748 4.66901  1.00  0.00      WATR
+ATOM   1065 OT   HOH   184     -19.609 3.88480 4.66901  1.00  0.00      WATR
+ATOM   1066 HT   HOH   184     -18.852 4.47069 4.66901  1.00  0.00      WATR
+ATOM   1067 HT   HOH   184     -20.366 4.47069 4.66901  1.00  0.00      WATR
+ATOM   1068 OT   HOH   185     -19.609 1.42160 7.13221  1.00  0.00      WATR
+ATOM   1069 HT   HOH   185     -18.852 2.00748 7.13221  1.00  0.00      WATR
+ATOM   1070 HT   HOH   185     -20.366 2.00748 7.13221  1.00  0.00      WATR
+ATOM   1071 OT   HOH   186     -17.146 3.88480 7.13221  1.00  0.00      WATR
+ATOM   1072 HT   HOH   186     -16.389 4.47069 7.13221  1.00  0.00      WATR
+ATOM   1073 HT   HOH   186     -17.903 4.47069 7.13221  1.00  0.00      WATR
+ATOM   1074 OT   HOH   187     -17.146 1.42160 9.59542  1.00  0.00      WATR
+ATOM   1075 HT   HOH   187     -16.389 2.00748 9.59542  1.00  0.00      WATR
+ATOM   1076 HT   HOH   187     -17.903 2.00748 9.59542  1.00  0.00      WATR
+ATOM   1077 OT   HOH   188     -19.609 3.88480 9.59542  1.00  0.00      WATR
+ATOM   1078 HT   HOH   188     -18.852 4.47069 9.59542  1.00  0.00      WATR
+ATOM   1079 HT   HOH   188     -20.366 4.47069 9.59542  1.00  0.00      WATR
+ATOM   1080 OT   HOH   189     -19.609 6.34801 -12.573  1.00  0.00      WATR
+ATOM   1081 HT   HOH   189     -18.852 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1082 HT   HOH   189     -20.366 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1083 OT   HOH   190     -17.146 8.81121 -12.573  1.00  0.00      WATR
+ATOM   1084 HT   HOH   190     -16.389 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1085 HT   HOH   190     -17.903 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1086 OT   HOH   191     -17.146 6.34801 -10.110  1.00  0.00      WATR
+ATOM   1087 HT   HOH   191     -16.389 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1088 HT   HOH   191     -17.903 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1089 OT   HOH   192     -19.609 8.81121 -10.110  1.00  0.00      WATR
+ATOM   1090 HT   HOH   192     -18.852 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1091 HT   HOH   192     -20.366 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1092 OT   HOH   193     -19.609 6.34801 -7.6470  1.00  0.00      WATR
+ATOM   1093 HT   HOH   193     -18.852 6.93389 -7.6470  1.00  0.00      WATR
+ATOM   1094 HT   HOH   193     -20.366 6.93389 -7.6470  1.00  0.00      WATR
+ATOM   1095 OT   HOH   194     -17.146 8.81121 -7.6470  1.00  0.00      WATR
+ATOM   1096 HT   HOH   194     -16.389 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   1097 HT   HOH   194     -17.903 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   1098 OT   HOH   195     -17.146 6.34801 -5.1838  1.00  0.00      WATR
+ATOM   1099 HT   HOH   195     -16.389 6.93389 -5.1838  1.00  0.00      WATR
+ATOM   1100 HT   HOH   195     -17.903 6.93389 -5.1838  1.00  0.00      WATR
+ATOM   1101 OT   HOH   196     -19.609 8.81121 -5.1838  1.00  0.00      WATR
+ATOM   1102 HT   HOH   196     -18.852 9.39710 -5.1838  1.00  0.00      WATR
+ATOM   1103 HT   HOH   196     -20.366 9.39710 -5.1838  1.00  0.00      WATR
+ATOM   1104 OT   HOH   197     -19.609 6.34801 -2.7206  1.00  0.00      WATR
+ATOM   1105 HT   HOH   197     -18.852 6.93389 -2.7206  1.00  0.00      WATR
+ATOM   1106 HT   HOH   197     -20.366 6.93389 -2.7206  1.00  0.00      WATR
+ATOM   1107 OT   HOH   198     -19.609 8.81121 -0.2573  1.00  0.00      WATR
+ATOM   1108 HT   HOH   198     -18.852 9.39710 -0.2573  1.00  0.00      WATR
+ATOM   1109 HT   HOH   198     -20.366 9.39710 -0.2573  1.00  0.00      WATR
+ATOM   1110 OT   HOH   199     -19.609 6.34801 2.20580  1.00  0.00      WATR
+ATOM   1111 HT   HOH   199     -18.852 6.93389 2.20580  1.00  0.00      WATR
+ATOM   1112 HT   HOH   199     -20.366 6.93389 2.20580  1.00  0.00      WATR
+ATOM   1113 OT   HOH   200     -17.146 8.81121 2.20580  1.00  0.00      WATR
+ATOM   1114 HT   HOH   200     -16.389 9.39710 2.20580  1.00  0.00      WATR
+ATOM   1115 HT   HOH   200     -17.903 9.39710 2.20580  1.00  0.00      WATR
+ATOM   1116 OT   HOH   201     -17.146 6.34801 4.66901  1.00  0.00      WATR
+ATOM   1117 HT   HOH   201     -16.389 6.93389 4.66901  1.00  0.00      WATR
+ATOM   1118 HT   HOH   201     -17.903 6.93389 4.66901  1.00  0.00      WATR
+ATOM   1119 OT   HOH   202     -19.609 8.81121 4.66901  1.00  0.00      WATR
+ATOM   1120 HT   HOH   202     -18.852 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1121 HT   HOH   202     -20.366 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1122 OT   HOH   203     -19.609 6.34801 7.13221  1.00  0.00      WATR
+ATOM   1123 HT   HOH   203     -18.852 6.93389 7.13221  1.00  0.00      WATR
+ATOM   1124 HT   HOH   203     -20.366 6.93389 7.13221  1.00  0.00      WATR
+ATOM   1125 OT   HOH   204     -17.146 8.81121 7.13221  1.00  0.00      WATR
+ATOM   1126 HT   HOH   204     -16.389 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1127 HT   HOH   204     -17.903 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1128 OT   HOH   205     -17.146 6.34801 9.59542  1.00  0.00      WATR
+ATOM   1129 HT   HOH   205     -16.389 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1130 HT   HOH   205     -17.903 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1131 OT   HOH   206     -19.609 8.81121 9.59542  1.00  0.00      WATR
+ATOM   1132 HT   HOH   206     -18.852 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1133 HT   HOH   206     -20.366 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1134 OT   HOH   207     -19.609 11.2744 -12.573  1.00  0.00      WATR
+ATOM   1135 HT   HOH   207     -18.852 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1136 HT   HOH   207     -20.366 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1137 OT   HOH   208     -17.146 13.7376 -12.573  1.00  0.00      WATR
+ATOM   1138 HT   HOH   208     -16.389 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1139 HT   HOH   208     -17.903 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1140 OT   HOH   209     -17.146 11.2744 -10.110  1.00  0.00      WATR
+ATOM   1141 HT   HOH   209     -16.389 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1142 HT   HOH   209     -17.903 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1143 OT   HOH   210     -19.609 13.7376 -10.110  1.00  0.00      WATR
+ATOM   1144 HT   HOH   210     -18.852 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1145 HT   HOH   210     -20.366 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1146 OT   HOH   211     -19.609 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   1147 HT   HOH   211     -18.852 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1148 HT   HOH   211     -20.366 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1149 OT   HOH   212     -17.146 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   1150 HT   HOH   212     -16.389 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1151 HT   HOH   212     -17.903 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1152 OT   HOH   213     -17.146 11.2744 -5.1838  1.00  0.00      WATR
+ATOM   1153 HT   HOH   213     -16.389 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1154 HT   HOH   213     -17.903 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1155 OT   HOH   214     -19.609 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   1156 HT   HOH   214     -18.852 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1157 HT   HOH   214     -20.366 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1158 OT   HOH   215     -19.609 11.2744 -2.7206  1.00  0.00      WATR
+ATOM   1159 HT   HOH   215     -18.852 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   1160 HT   HOH   215     -20.366 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   1161 OT   HOH   216     -17.146 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   1162 HT   HOH   216     -16.389 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1163 HT   HOH   216     -17.903 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1164 OT   HOH   217     -17.146 11.2744 -0.2573  1.00  0.00      WATR
+ATOM   1165 HT   HOH   217     -16.389 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   1166 HT   HOH   217     -17.903 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   1167 OT   HOH   218     -19.609 13.7376 -0.2573  1.00  0.00      WATR
+ATOM   1168 HT   HOH   218     -18.852 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1169 HT   HOH   218     -20.366 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1170 OT   HOH   219     -19.609 11.2744 2.20580  1.00  0.00      WATR
+ATOM   1171 HT   HOH   219     -18.852 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1172 HT   HOH   219     -20.366 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1173 OT   HOH   220     -17.146 13.7376 2.20580  1.00  0.00      WATR
+ATOM   1174 HT   HOH   220     -16.389 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1175 HT   HOH   220     -17.903 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1176 OT   HOH   221     -17.146 11.2744 4.66901  1.00  0.00      WATR
+ATOM   1177 HT   HOH   221     -16.389 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1178 HT   HOH   221     -17.903 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1179 OT   HOH   222     -19.609 13.7376 4.66901  1.00  0.00      WATR
+ATOM   1180 HT   HOH   222     -18.852 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1181 HT   HOH   222     -20.366 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1182 OT   HOH   223     -19.609 11.2744 7.13221  1.00  0.00      WATR
+ATOM   1183 HT   HOH   223     -18.852 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1184 HT   HOH   223     -20.366 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1185 OT   HOH   224     -17.146 13.7376 7.13221  1.00  0.00      WATR
+ATOM   1186 HT   HOH   224     -16.389 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1187 HT   HOH   224     -17.903 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1188 OT   HOH   225     -17.146 11.2744 9.59542  1.00  0.00      WATR
+ATOM   1189 HT   HOH   225     -16.389 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1190 HT   HOH   225     -17.903 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1191 OT   HOH   226     -19.609 13.7376 9.59542  1.00  0.00      WATR
+ATOM   1192 HT   HOH   226     -18.852 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1193 HT   HOH   226     -20.366 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1194 OT   HOH   227     -14.683 -13.357 -12.573  1.00  0.00      WATR
+ATOM   1195 HT   HOH   227     -13.926 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1196 HT   HOH   227     -15.440 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1197 OT   HOH   228     -12.220 -10.894 -12.573  1.00  0.00      WATR
+ATOM   1198 HT   HOH   228     -11.463 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1199 HT   HOH   228     -12.977 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1200 OT   HOH   229     -12.220 -13.357 -10.110  1.00  0.00      WATR
+ATOM   1201 HT   HOH   229     -11.463 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1202 HT   HOH   229     -12.977 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1203 OT   HOH   230     -14.683 -10.894 -10.110  1.00  0.00      WATR
+ATOM   1204 HT   HOH   230     -13.926 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1205 HT   HOH   230     -15.440 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1206 OT   HOH   231     -14.683 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   1207 HT   HOH   231     -13.926 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1208 HT   HOH   231     -15.440 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1209 OT   HOH   232     -12.220 -10.894 -7.6470  1.00  0.00      WATR
+ATOM   1210 HT   HOH   232     -11.463 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1211 HT   HOH   232     -12.977 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1212 OT   HOH   233     -12.220 -13.357 -5.1838  1.00  0.00      WATR
+ATOM   1213 HT   HOH   233     -11.463 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1214 HT   HOH   233     -12.977 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1215 OT   HOH   234     -14.683 -10.894 -5.1838  1.00  0.00      WATR
+ATOM   1216 HT   HOH   234     -13.926 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   1217 HT   HOH   234     -15.440 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   1218 OT   HOH   235     -14.683 -13.357 -2.7206  1.00  0.00      WATR
+ATOM   1219 HT   HOH   235     -13.926 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   1220 HT   HOH   235     -15.440 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   1221 OT   HOH   236     -14.683 -10.894 -0.2573  1.00  0.00      WATR
+ATOM   1222 HT   HOH   236     -13.926 -10.308 -0.2573  1.00  0.00      WATR
+ATOM   1223 HT   HOH   236     -15.440 -10.308 -0.2573  1.00  0.00      WATR
+ATOM   1224 OT   HOH   237     -14.683 -13.357 2.20580  1.00  0.00      WATR
+ATOM   1225 HT   HOH   237     -13.926 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1226 HT   HOH   237     -15.440 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1227 OT   HOH   238     -12.220 -13.357 4.66901  1.00  0.00      WATR
+ATOM   1228 HT   HOH   238     -11.463 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1229 HT   HOH   238     -12.977 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1230 OT   HOH   239     -14.683 -10.894 4.66901  1.00  0.00      WATR
+ATOM   1231 HT   HOH   239     -13.926 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1232 HT   HOH   239     -15.440 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1233 OT   HOH   240     -14.683 -13.357 7.13221  1.00  0.00      WATR
+ATOM   1234 HT   HOH   240     -13.926 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1235 HT   HOH   240     -15.440 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1236 OT   HOH   241     -12.220 -10.894 7.13221  1.00  0.00      WATR
+ATOM   1237 HT   HOH   241     -11.463 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1238 HT   HOH   241     -12.977 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1239 OT   HOH   242     -12.220 -13.357 9.59542  1.00  0.00      WATR
+ATOM   1240 HT   HOH   242     -11.463 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1241 HT   HOH   242     -12.977 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1242 OT   HOH   243     -14.683 -10.894 9.59542  1.00  0.00      WATR
+ATOM   1243 HT   HOH   243     -13.926 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1244 HT   HOH   243     -15.440 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1245 OT   HOH   244     -14.683 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   1246 HT   HOH   244     -13.926 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1247 HT   HOH   244     -15.440 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1248 OT   HOH   245     -12.220 -5.9680 -12.573  1.00  0.00      WATR
+ATOM   1249 HT   HOH   245     -11.463 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   1250 HT   HOH   245     -12.977 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   1251 OT   HOH   246     -12.220 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   1252 HT   HOH   246     -11.463 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1253 HT   HOH   246     -12.977 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1254 OT   HOH   247     -14.683 -5.9680 -10.110  1.00  0.00      WATR
+ATOM   1255 HT   HOH   247     -13.926 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1256 HT   HOH   247     -15.440 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1257 OT   HOH   248     -14.683 -8.4312 -7.6470  1.00  0.00      WATR
+ATOM   1258 HT   HOH   248     -13.926 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   1259 HT   HOH   248     -15.440 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   1260 OT   HOH   249     -14.683 -8.4312 -2.7206  1.00  0.00      WATR
+ATOM   1261 HT   HOH   249     -13.926 -7.8453 -2.7206  1.00  0.00      WATR
+ATOM   1262 HT   HOH   249     -15.440 -7.8453 -2.7206  1.00  0.00      WATR
+ATOM   1263 OT   HOH   250     -14.683 -8.4312 7.13221  1.00  0.00      WATR
+ATOM   1264 HT   HOH   250     -13.926 -7.8453 7.13221  1.00  0.00      WATR
+ATOM   1265 HT   HOH   250     -15.440 -7.8453 7.13221  1.00  0.00      WATR
+ATOM   1266 OT   HOH   251     -12.220 -5.9680 7.13221  1.00  0.00      WATR
+ATOM   1267 HT   HOH   251     -11.463 -5.3821 7.13221  1.00  0.00      WATR
+ATOM   1268 HT   HOH   251     -12.977 -5.3821 7.13221  1.00  0.00      WATR
+ATOM   1269 OT   HOH   252     -12.220 -8.4312 9.59542  1.00  0.00      WATR
+ATOM   1270 HT   HOH   252     -11.463 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   1271 HT   HOH   252     -12.977 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   1272 OT   HOH   253     -14.683 -5.9680 9.59542  1.00  0.00      WATR
+ATOM   1273 HT   HOH   253     -13.926 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   1274 HT   HOH   253     -15.440 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   1275 OT   HOH   254     -14.683 -3.5048 -12.573  1.00  0.00      WATR
+ATOM   1276 HT   HOH   254     -13.926 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1277 HT   HOH   254     -15.440 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1278 OT   HOH   255     -12.220 -1.0416 -12.573  1.00  0.00      WATR
+ATOM   1279 HT   HOH   255     -11.463 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1280 HT   HOH   255     -12.977 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1281 OT   HOH   256     -12.220 -3.5048 -10.110  1.00  0.00      WATR
+ATOM   1282 HT   HOH   256     -11.463 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   1283 HT   HOH   256     -12.977 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   1284 OT   HOH   257     -14.683 -1.0416 -10.110  1.00  0.00      WATR
+ATOM   1285 HT   HOH   257     -13.926 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   1286 HT   HOH   257     -15.440 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   1287 OT   HOH   258     -14.683 -3.5048 -7.6470  1.00  0.00      WATR
+ATOM   1288 HT   HOH   258     -13.926 -2.9189 -7.6470  1.00  0.00      WATR
+ATOM   1289 HT   HOH   258     -15.440 -2.9189 -7.6470  1.00  0.00      WATR
+ATOM   1290 OT   HOH   259     -12.220 -1.0416 -7.6470  1.00  0.00      WATR
+ATOM   1291 HT   HOH   259     -11.463 -0.4557 -7.6470  1.00  0.00      WATR
+ATOM   1292 HT   HOH   259     -12.977 -0.4557 -7.6470  1.00  0.00      WATR
+ATOM   1293 OT   HOH   260     -14.683 -1.0416 -5.1838  1.00  0.00      WATR
+ATOM   1294 HT   HOH   260     -13.926 -0.4557 -5.1838  1.00  0.00      WATR
+ATOM   1295 HT   HOH   260     -15.440 -0.4557 -5.1838  1.00  0.00      WATR
+ATOM   1296 OT   HOH   261     -14.683 -3.5048 -2.7206  1.00  0.00      WATR
+ATOM   1297 HT   HOH   261     -13.926 -2.9189 -2.7206  1.00  0.00      WATR
+ATOM   1298 HT   HOH   261     -15.440 -2.9189 -2.7206  1.00  0.00      WATR
+ATOM   1299 OT   HOH   262     -14.683 -3.5048 7.13221  1.00  0.00      WATR
+ATOM   1300 HT   HOH   262     -13.926 -2.9189 7.13221  1.00  0.00      WATR
+ATOM   1301 HT   HOH   262     -15.440 -2.9189 7.13221  1.00  0.00      WATR
+ATOM   1302 OT   HOH   263     -12.220 -3.5048 9.59542  1.00  0.00      WATR
+ATOM   1303 HT   HOH   263     -11.463 -2.9189 9.59542  1.00  0.00      WATR
+ATOM   1304 HT   HOH   263     -12.977 -2.9189 9.59542  1.00  0.00      WATR
+ATOM   1305 OT   HOH   264     -14.683 -1.0416 9.59542  1.00  0.00      WATR
+ATOM   1306 HT   HOH   264     -13.926 -0.4557 9.59542  1.00  0.00      WATR
+ATOM   1307 HT   HOH   264     -15.440 -0.4557 9.59542  1.00  0.00      WATR
+ATOM   1308 OT   HOH   265     -14.683 1.42160 -12.573  1.00  0.00      WATR
+ATOM   1309 HT   HOH   265     -13.926 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1310 HT   HOH   265     -15.440 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1311 OT   HOH   266     -12.220 3.88480 -12.573  1.00  0.00      WATR
+ATOM   1312 HT   HOH   266     -11.463 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1313 HT   HOH   266     -12.977 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1314 OT   HOH   267     -12.220 1.42160 -10.110  1.00  0.00      WATR
+ATOM   1315 HT   HOH   267     -11.463 2.00748 -10.110  1.00  0.00      WATR
+ATOM   1316 HT   HOH   267     -12.977 2.00748 -10.110  1.00  0.00      WATR
+ATOM   1317 OT   HOH   268     -14.683 3.88480 -10.110  1.00  0.00      WATR
+ATOM   1318 HT   HOH   268     -13.926 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1319 HT   HOH   268     -15.440 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1320 OT   HOH   269     -14.683 1.42160 -7.6470  1.00  0.00      WATR
+ATOM   1321 HT   HOH   269     -13.926 2.00748 -7.6470  1.00  0.00      WATR
+ATOM   1322 HT   HOH   269     -15.440 2.00748 -7.6470  1.00  0.00      WATR
+ATOM   1323 OT   HOH   270     -14.683 1.42160 7.13221  1.00  0.00      WATR
+ATOM   1324 HT   HOH   270     -13.926 2.00748 7.13221  1.00  0.00      WATR
+ATOM   1325 HT   HOH   270     -15.440 2.00748 7.13221  1.00  0.00      WATR
+ATOM   1326 OT   HOH   271     -14.683 6.34801 -12.573  1.00  0.00      WATR
+ATOM   1327 HT   HOH   271     -13.926 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1328 HT   HOH   271     -15.440 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1329 OT   HOH   272     -12.220 8.81121 -12.573  1.00  0.00      WATR
+ATOM   1330 HT   HOH   272     -11.463 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1331 HT   HOH   272     -12.977 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1332 OT   HOH   273     -12.220 6.34801 -10.110  1.00  0.00      WATR
+ATOM   1333 HT   HOH   273     -11.463 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1334 HT   HOH   273     -12.977 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1335 OT   HOH   274     -14.683 8.81121 -10.110  1.00  0.00      WATR
+ATOM   1336 HT   HOH   274     -13.926 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1337 HT   HOH   274     -15.440 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1338 OT   HOH   275     -14.683 6.34801 -7.6470  1.00  0.00      WATR
+ATOM   1339 HT   HOH   275     -13.926 6.93389 -7.6470  1.00  0.00      WATR
+ATOM   1340 HT   HOH   275     -15.440 6.93389 -7.6470  1.00  0.00      WATR
+ATOM   1341 OT   HOH   276     -12.220 8.81121 -7.6470  1.00  0.00      WATR
+ATOM   1342 HT   HOH   276     -11.463 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   1343 HT   HOH   276     -12.977 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   1344 OT   HOH   277     -12.220 6.34801 4.66901  1.00  0.00      WATR
+ATOM   1345 HT   HOH   277     -11.463 6.93389 4.66901  1.00  0.00      WATR
+ATOM   1346 HT   HOH   277     -12.977 6.93389 4.66901  1.00  0.00      WATR
+ATOM   1347 OT   HOH   278     -14.683 8.81121 4.66901  1.00  0.00      WATR
+ATOM   1348 HT   HOH   278     -13.926 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1349 HT   HOH   278     -15.440 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1350 OT   HOH   279     -14.683 6.34801 7.13221  1.00  0.00      WATR
+ATOM   1351 HT   HOH   279     -13.926 6.93389 7.13221  1.00  0.00      WATR
+ATOM   1352 HT   HOH   279     -15.440 6.93389 7.13221  1.00  0.00      WATR
+ATOM   1353 OT   HOH   280     -12.220 8.81121 7.13221  1.00  0.00      WATR
+ATOM   1354 HT   HOH   280     -11.463 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1355 HT   HOH   280     -12.977 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1356 OT   HOH   281     -14.683 8.81121 9.59542  1.00  0.00      WATR
+ATOM   1357 HT   HOH   281     -13.926 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1358 HT   HOH   281     -15.440 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1359 OT   HOH   282     -14.683 11.2744 -12.573  1.00  0.00      WATR
+ATOM   1360 HT   HOH   282     -13.926 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1361 HT   HOH   282     -15.440 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1362 OT   HOH   283     -12.220 13.7376 -12.573  1.00  0.00      WATR
+ATOM   1363 HT   HOH   283     -11.463 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1364 HT   HOH   283     -12.977 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1365 OT   HOH   284     -12.220 11.2744 -10.110  1.00  0.00      WATR
+ATOM   1366 HT   HOH   284     -11.463 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1367 HT   HOH   284     -12.977 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1368 OT   HOH   285     -14.683 13.7376 -10.110  1.00  0.00      WATR
+ATOM   1369 HT   HOH   285     -13.926 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1370 HT   HOH   285     -15.440 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1371 OT   HOH   286     -14.683 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   1372 HT   HOH   286     -13.926 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1373 HT   HOH   286     -15.440 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1374 OT   HOH   287     -12.220 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   1375 HT   HOH   287     -11.463 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1376 HT   HOH   287     -12.977 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1377 OT   HOH   288     -12.220 11.2744 -5.1838  1.00  0.00      WATR
+ATOM   1378 HT   HOH   288     -11.463 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1379 HT   HOH   288     -12.977 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1380 OT   HOH   289     -14.683 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   1381 HT   HOH   289     -13.926 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1382 HT   HOH   289     -15.440 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1383 OT   HOH   290     -14.683 11.2744 -2.7206  1.00  0.00      WATR
+ATOM   1384 HT   HOH   290     -13.926 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   1385 HT   HOH   290     -15.440 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   1386 OT   HOH   291     -12.220 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   1387 HT   HOH   291     -11.463 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1388 HT   HOH   291     -12.977 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1389 OT   HOH   292     -12.220 11.2744 -0.2573  1.00  0.00      WATR
+ATOM   1390 HT   HOH   292     -11.463 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   1391 HT   HOH   292     -12.977 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   1392 OT   HOH   293     -14.683 13.7376 -0.2573  1.00  0.00      WATR
+ATOM   1393 HT   HOH   293     -13.926 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1394 HT   HOH   293     -15.440 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1395 OT   HOH   294     -14.683 11.2744 2.20580  1.00  0.00      WATR
+ATOM   1396 HT   HOH   294     -13.926 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1397 HT   HOH   294     -15.440 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1398 OT   HOH   295     -12.220 13.7376 2.20580  1.00  0.00      WATR
+ATOM   1399 HT   HOH   295     -11.463 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1400 HT   HOH   295     -12.977 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1401 OT   HOH   296     -12.220 11.2744 4.66901  1.00  0.00      WATR
+ATOM   1402 HT   HOH   296     -11.463 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1403 HT   HOH   296     -12.977 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1404 OT   HOH   297     -14.683 13.7376 4.66901  1.00  0.00      WATR
+ATOM   1405 HT   HOH   297     -13.926 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1406 HT   HOH   297     -15.440 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1407 OT   HOH   298     -14.683 11.2744 7.13221  1.00  0.00      WATR
+ATOM   1408 HT   HOH   298     -13.926 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1409 HT   HOH   298     -15.440 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1410 OT   HOH   299     -12.220 13.7376 7.13221  1.00  0.00      WATR
+ATOM   1411 HT   HOH   299     -11.463 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1412 HT   HOH   299     -12.977 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1413 OT   HOH   300     -12.220 11.2744 9.59542  1.00  0.00      WATR
+ATOM   1414 HT   HOH   300     -11.463 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1415 HT   HOH   300     -12.977 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1416 OT   HOH   301     -14.683 13.7376 9.59542  1.00  0.00      WATR
+ATOM   1417 HT   HOH   301     -13.926 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1418 HT   HOH   301     -15.440 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1419 OT   HOH   302     -9.7569 -13.357 -12.573  1.00  0.00      WATR
+ATOM   1420 HT   HOH   302     -8.9999 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1421 HT   HOH   302     -10.513 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1422 OT   HOH   303     -7.2937 -10.894 -12.573  1.00  0.00      WATR
+ATOM   1423 HT   HOH   303     -6.5367 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1424 HT   HOH   303     -8.0506 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1425 OT   HOH   304     -7.2937 -13.357 -10.110  1.00  0.00      WATR
+ATOM   1426 HT   HOH   304     -6.5367 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1427 HT   HOH   304     -8.0506 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1428 OT   HOH   305     -9.7569 -10.894 -10.110  1.00  0.00      WATR
+ATOM   1429 HT   HOH   305     -8.9999 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1430 HT   HOH   305     -10.513 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1431 OT   HOH   306     -9.7569 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   1432 HT   HOH   306     -8.9999 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1433 HT   HOH   306     -10.513 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1434 SOD  ION   307     -7.2937 -13.357 4.66901  1.00  0.00      SALT
+ATOM   1435 OT   HOH   308     -9.7569 -10.894 4.66901  1.00  0.00      WATR
+ATOM   1436 HT   HOH   308     -8.9999 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1437 HT   HOH   308     -10.513 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1438 OT   HOH   309     -9.7569 -13.357 7.13221  1.00  0.00      WATR
+ATOM   1439 HT   HOH   309     -8.9999 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1440 HT   HOH   309     -10.513 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1441 OT   HOH   310     -7.2937 -10.894 7.13221  1.00  0.00      WATR
+ATOM   1442 HT   HOH   310     -6.5367 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1443 HT   HOH   310     -8.0506 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1444 OT   HOH   311     -7.2937 -13.357 9.59542  1.00  0.00      WATR
+ATOM   1445 HT   HOH   311     -6.5367 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1446 HT   HOH   311     -8.0506 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1447 OT   HOH   312     -9.7569 -10.894 9.59542  1.00  0.00      WATR
+ATOM   1448 HT   HOH   312     -8.9999 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1449 HT   HOH   312     -10.513 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1450 OT   HOH   313     -9.7569 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   1451 HT   HOH   313     -8.9999 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1452 HT   HOH   313     -10.513 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1453 OT   HOH   314     -7.2937 -5.9680 -12.573  1.00  0.00      WATR
+ATOM   1454 HT   HOH   314     -6.5367 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   1455 HT   HOH   314     -8.0506 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   1456 OT   HOH   315     -7.2937 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   1457 HT   HOH   315     -6.5367 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1458 HT   HOH   315     -8.0506 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1459 OT   HOH   316     -9.7569 -5.9680 -10.110  1.00  0.00      WATR
+ATOM   1460 HT   HOH   316     -8.9999 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1461 HT   HOH   316     -10.513 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1462 OT   HOH   317     -7.2937 -8.4312 4.66901  1.00  0.00      WATR
+ATOM   1463 HT   HOH   317     -6.5367 -7.8453 4.66901  1.00  0.00      WATR
+ATOM   1464 HT   HOH   317     -8.0506 -7.8453 4.66901  1.00  0.00      WATR
+ATOM   1465 OT   HOH   318     -9.7569 -8.4312 7.13221  1.00  0.00      WATR
+ATOM   1466 HT   HOH   318     -8.9999 -7.8453 7.13221  1.00  0.00      WATR
+ATOM   1467 HT   HOH   318     -10.513 -7.8453 7.13221  1.00  0.00      WATR
+ATOM   1468 OT   HOH   319     -7.2937 -5.9680 7.13221  1.00  0.00      WATR
+ATOM   1469 HT   HOH   319     -6.5367 -5.3821 7.13221  1.00  0.00      WATR
+ATOM   1470 HT   HOH   319     -8.0506 -5.3821 7.13221  1.00  0.00      WATR
+ATOM   1471 OT   HOH   320     -7.2937 -8.4312 9.59542  1.00  0.00      WATR
+ATOM   1472 HT   HOH   320     -6.5367 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   1473 HT   HOH   320     -8.0506 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   1474 OT   HOH   321     -9.7569 -5.9680 9.59542  1.00  0.00      WATR
+ATOM   1475 HT   HOH   321     -8.9999 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   1476 HT   HOH   321     -10.513 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   1477 OT   HOH   322     -9.7569 -3.5048 -12.573  1.00  0.00      WATR
+ATOM   1478 HT   HOH   322     -8.9999 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1479 HT   HOH   322     -10.513 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1480 OT   HOH   323     -7.2937 -1.0416 -12.573  1.00  0.00      WATR
+ATOM   1481 HT   HOH   323     -6.5367 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1482 HT   HOH   323     -8.0506 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1483 OT   HOH   324     -7.2937 -3.5048 -10.110  1.00  0.00      WATR
+ATOM   1484 HT   HOH   324     -6.5367 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   1485 HT   HOH   324     -8.0506 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   1486 OT   HOH   325     -9.7569 -1.0416 -10.110  1.00  0.00      WATR
+ATOM   1487 HT   HOH   325     -8.9999 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   1488 HT   HOH   325     -10.513 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   1489 OT   HOH   326     -9.7569 1.42160 -12.573  1.00  0.00      WATR
+ATOM   1490 HT   HOH   326     -8.9999 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1491 HT   HOH   326     -10.513 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1492 OT   HOH   327     -7.2937 3.88480 -12.573  1.00  0.00      WATR
+ATOM   1493 HT   HOH   327     -6.5367 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1494 HT   HOH   327     -8.0506 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1495 OT   HOH   328     -7.2937 1.42160 -10.110  1.00  0.00      WATR
+ATOM   1496 HT   HOH   328     -6.5367 2.00748 -10.110  1.00  0.00      WATR
+ATOM   1497 HT   HOH   328     -8.0506 2.00748 -10.110  1.00  0.00      WATR
+ATOM   1498 OT   HOH   329     -9.7569 3.88480 -10.110  1.00  0.00      WATR
+ATOM   1499 HT   HOH   329     -8.9999 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1500 HT   HOH   329     -10.513 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1501 OT   HOH   330     -9.7569 6.34801 -12.573  1.00  0.00      WATR
+ATOM   1502 HT   HOH   330     -8.9999 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1503 HT   HOH   330     -10.513 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1504 OT   HOH   331     -7.2937 8.81121 -12.573  1.00  0.00      WATR
+ATOM   1505 HT   HOH   331     -6.5367 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1506 HT   HOH   331     -8.0506 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1507 OT   HOH   332     -9.7569 8.81121 -10.110  1.00  0.00      WATR
+ATOM   1508 HT   HOH   332     -8.9999 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1509 HT   HOH   332     -10.513 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1510 OT   HOH   333     -9.7569 8.81121 4.66901  1.00  0.00      WATR
+ATOM   1511 HT   HOH   333     -8.9999 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1512 HT   HOH   333     -10.513 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1513 OT   HOH   334     -7.2937 8.81121 7.13221  1.00  0.00      WATR
+ATOM   1514 HT   HOH   334     -6.5367 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1515 HT   HOH   334     -8.0506 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1516 OT   HOH   335     -7.2937 6.34801 9.59542  1.00  0.00      WATR
+ATOM   1517 HT   HOH   335     -6.5367 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1518 HT   HOH   335     -8.0506 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1519 OT   HOH   336     -9.7569 8.81121 9.59542  1.00  0.00      WATR
+ATOM   1520 HT   HOH   336     -8.9999 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1521 HT   HOH   336     -10.513 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1522 OT   HOH   337     -9.7569 11.2744 -12.573  1.00  0.00      WATR
+ATOM   1523 HT   HOH   337     -8.9999 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1524 HT   HOH   337     -10.513 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1525 OT   HOH   338     -7.2937 13.7376 -12.573  1.00  0.00      WATR
+ATOM   1526 HT   HOH   338     -6.5367 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1527 HT   HOH   338     -8.0506 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1528 OT   HOH   339     -7.2937 11.2744 -10.110  1.00  0.00      WATR
+ATOM   1529 HT   HOH   339     -6.5367 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1530 HT   HOH   339     -8.0506 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1531 OT   HOH   340     -9.7569 13.7376 -10.110  1.00  0.00      WATR
+ATOM   1532 HT   HOH   340     -8.9999 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1533 HT   HOH   340     -10.513 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1534 OT   HOH   341     -9.7569 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   1535 HT   HOH   341     -8.9999 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1536 HT   HOH   341     -10.513 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1537 OT   HOH   342     -9.7569 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   1538 HT   HOH   342     -8.9999 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1539 HT   HOH   342     -10.513 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1540 OT   HOH   343     -7.2937 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   1541 HT   HOH   343     -6.5367 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1542 HT   HOH   343     -8.0506 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1543 OT   HOH   344     -9.7569 13.7376 -0.2573  1.00  0.00      WATR
+ATOM   1544 HT   HOH   344     -8.9999 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1545 HT   HOH   344     -10.513 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1546 OT   HOH   345     -9.7569 11.2744 2.20580  1.00  0.00      WATR
+ATOM   1547 HT   HOH   345     -8.9999 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1548 HT   HOH   345     -10.513 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1549 OT   HOH   346     -7.2937 13.7376 2.20580  1.00  0.00      WATR
+ATOM   1550 HT   HOH   346     -6.5367 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1551 HT   HOH   346     -8.0506 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1552 OT   HOH   347     -7.2937 11.2744 4.66901  1.00  0.00      WATR
+ATOM   1553 HT   HOH   347     -6.5367 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1554 HT   HOH   347     -8.0506 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1555 OT   HOH   348     -9.7569 13.7376 4.66901  1.00  0.00      WATR
+ATOM   1556 HT   HOH   348     -8.9999 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1557 HT   HOH   348     -10.513 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1558 OT   HOH   349     -9.7569 11.2744 7.13221  1.00  0.00      WATR
+ATOM   1559 HT   HOH   349     -8.9999 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1560 HT   HOH   349     -10.513 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1561 OT   HOH   350     -7.2937 13.7376 7.13221  1.00  0.00      WATR
+ATOM   1562 HT   HOH   350     -6.5367 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1563 HT   HOH   350     -8.0506 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1564 OT   HOH   351     -7.2937 11.2744 9.59542  1.00  0.00      WATR
+ATOM   1565 HT   HOH   351     -6.5367 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1566 HT   HOH   351     -8.0506 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1567 OT   HOH   352     -9.7569 13.7376 9.59542  1.00  0.00      WATR
+ATOM   1568 HT   HOH   352     -8.9999 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1569 HT   HOH   352     -10.513 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1570 OT   HOH   353     -4.8305 -13.357 -12.573  1.00  0.00      WATR
+ATOM   1571 HT   HOH   353     -4.0735 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1572 HT   HOH   353     -5.5874 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1573 OT   HOH   354     -2.3673 -10.894 -12.573  1.00  0.00      WATR
+ATOM   1574 HT   HOH   354     -1.6103 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1575 HT   HOH   354     -3.1242 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1576 OT   HOH   355     -2.3673 -13.357 -10.110  1.00  0.00      WATR
+ATOM   1577 HT   HOH   355     -1.6103 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1578 HT   HOH   355     -3.1242 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1579 OT   HOH   356     -4.8305 -10.894 -10.110  1.00  0.00      WATR
+ATOM   1580 HT   HOH   356     -4.0735 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1581 HT   HOH   356     -5.5874 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1582 OT   HOH   357     -4.8305 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   1583 HT   HOH   357     -4.0735 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1584 HT   HOH   357     -5.5874 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1585 OT   HOH   358     -2.3673 -10.894 -7.6470  1.00  0.00      WATR
+ATOM   1586 HT   HOH   358     -1.6103 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1587 HT   HOH   358     -3.1242 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1588 OT   HOH   359     -2.3673 -13.357 -5.1838  1.00  0.00      WATR
+ATOM   1589 HT   HOH   359     -1.6103 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1590 HT   HOH   359     -3.1242 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1591 OT   HOH   360     -2.3673 -13.357 -0.2573  1.00  0.00      WATR
+ATOM   1592 HT   HOH   360     -1.6103 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   1593 HT   HOH   360     -3.1242 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   1594 OT   HOH   361     -4.8305 -13.357 2.20580  1.00  0.00      WATR
+ATOM   1595 HT   HOH   361     -4.0735 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1596 HT   HOH   361     -5.5874 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1597 OT   HOH   362     -2.3673 -13.357 4.66901  1.00  0.00      WATR
+ATOM   1598 HT   HOH   362     -1.6103 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1599 HT   HOH   362     -3.1242 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1600 OT   HOH   363     -4.8305 -13.357 7.13221  1.00  0.00      WATR
+ATOM   1601 HT   HOH   363     -4.0735 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1602 HT   HOH   363     -5.5874 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1603 OT   HOH   364     -2.3673 -10.894 7.13221  1.00  0.00      WATR
+ATOM   1604 HT   HOH   364     -1.6103 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1605 HT   HOH   364     -3.1242 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1606 OT   HOH   365     -2.3673 -13.357 9.59542  1.00  0.00      WATR
+ATOM   1607 HT   HOH   365     -1.6103 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1608 HT   HOH   365     -3.1242 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1609 OT   HOH   366     -4.8305 -10.894 9.59542  1.00  0.00      WATR
+ATOM   1610 HT   HOH   366     -4.0735 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1611 HT   HOH   366     -5.5874 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1612 OT   HOH   367     -4.8305 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   1613 HT   HOH   367     -4.0735 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1614 HT   HOH   367     -5.5874 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1615 OT   HOH   368     -2.3673 -5.9680 -12.573  1.00  0.00      WATR
+ATOM   1616 HT   HOH   368     -1.6103 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   1617 HT   HOH   368     -3.1242 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   1618 OT   HOH   369     -2.3673 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   1619 HT   HOH   369     -1.6103 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1620 HT   HOH   369     -3.1242 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1621 OT   HOH   370     -4.8305 -5.9680 -10.110  1.00  0.00      WATR
+ATOM   1622 HT   HOH   370     -4.0735 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1623 HT   HOH   370     -5.5874 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1624 OT   HOH   371     -4.8305 -5.9680 9.59542  1.00  0.00      WATR
+ATOM   1625 HT   HOH   371     -4.0735 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   1626 HT   HOH   371     -5.5874 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   1627 OT   HOH   372     -4.8305 -3.5048 -12.573  1.00  0.00      WATR
+ATOM   1628 HT   HOH   372     -4.0735 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1629 HT   HOH   372     -5.5874 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1630 OT   HOH   373     -2.3673 -1.0416 -12.573  1.00  0.00      WATR
+ATOM   1631 HT   HOH   373     -1.6103 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1632 HT   HOH   373     -3.1242 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1633 OT   HOH   374     -2.3673 -3.5048 -10.110  1.00  0.00      WATR
+ATOM   1634 HT   HOH   374     -1.6103 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   1635 HT   HOH   374     -3.1242 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   1636 OT   HOH   375     -4.8305 -1.0416 -10.110  1.00  0.00      WATR
+ATOM   1637 HT   HOH   375     -4.0735 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   1638 HT   HOH   375     -5.5874 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   1639 OT   HOH   376     -4.8305 1.42160 -12.573  1.00  0.00      WATR
+ATOM   1640 HT   HOH   376     -4.0735 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1641 HT   HOH   376     -5.5874 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1642 OT   HOH   377     -2.3673 3.88480 -12.573  1.00  0.00      WATR
+ATOM   1643 HT   HOH   377     -1.6103 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1644 HT   HOH   377     -3.1242 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1645 OT   HOH   378     -4.8305 6.34801 -12.573  1.00  0.00      WATR
+ATOM   1646 HT   HOH   378     -4.0735 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1647 HT   HOH   378     -5.5874 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1648 OT   HOH   379     -2.3673 8.81121 -12.573  1.00  0.00      WATR
+ATOM   1649 HT   HOH   379     -1.6103 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1650 HT   HOH   379     -3.1242 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1651 OT   HOH   380     -2.3673 6.34801 -10.110  1.00  0.00      WATR
+ATOM   1652 HT   HOH   380     -1.6103 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1653 HT   HOH   380     -3.1242 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1654 OT   HOH   381     -4.8305 8.81121 -10.110  1.00  0.00      WATR
+ATOM   1655 HT   HOH   381     -4.0735 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1656 HT   HOH   381     -5.5874 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1657 OT   HOH   382     -2.3673 8.81121 7.13221  1.00  0.00      WATR
+ATOM   1658 HT   HOH   382     -1.6103 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1659 HT   HOH   382     -3.1242 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1660 OT   HOH   383     -2.3673 6.34801 9.59542  1.00  0.00      WATR
+ATOM   1661 HT   HOH   383     -1.6103 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1662 HT   HOH   383     -3.1242 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1663 OT   HOH   384     -4.8305 8.81121 9.59542  1.00  0.00      WATR
+ATOM   1664 HT   HOH   384     -4.0735 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1665 HT   HOH   384     -5.5874 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1666 OT   HOH   385     -4.8305 11.2744 -12.573  1.00  0.00      WATR
+ATOM   1667 HT   HOH   385     -4.0735 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1668 HT   HOH   385     -5.5874 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1669 OT   HOH   386     -2.3673 13.7376 -12.573  1.00  0.00      WATR
+ATOM   1670 HT   HOH   386     -1.6103 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1671 HT   HOH   386     -3.1242 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1672 OT   HOH   387     -2.3673 11.2744 -10.110  1.00  0.00      WATR
+ATOM   1673 HT   HOH   387     -1.6103 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1674 HT   HOH   387     -3.1242 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1675 OT   HOH   388     -4.8305 13.7376 -10.110  1.00  0.00      WATR
+ATOM   1676 HT   HOH   388     -4.0735 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1677 HT   HOH   388     -5.5874 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1678 OT   HOH   389     -2.3673 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   1679 HT   HOH   389     -1.6103 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1680 HT   HOH   389     -3.1242 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1681 OT   HOH   390     -2.3673 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   1682 HT   HOH   390     -1.6103 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1683 HT   HOH   390     -3.1242 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1684 OT   HOH   391     -2.3673 11.2744 -0.2573  1.00  0.00      WATR
+ATOM   1685 HT   HOH   391     -1.6103 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   1686 HT   HOH   391     -3.1242 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   1687 OT   HOH   392     -4.8305 13.7376 -0.2573  1.00  0.00      WATR
+ATOM   1688 HT   HOH   392     -4.0735 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1689 HT   HOH   392     -5.5874 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   1690 OT   HOH   393     -4.8305 11.2744 2.20580  1.00  0.00      WATR
+ATOM   1691 HT   HOH   393     -4.0735 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1692 HT   HOH   393     -5.5874 11.8603 2.20580  1.00  0.00      WATR
+ATOM   1693 OT   HOH   394     -2.3673 13.7376 2.20580  1.00  0.00      WATR
+ATOM   1694 HT   HOH   394     -1.6103 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1695 HT   HOH   394     -3.1242 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1696 OT   HOH   395     -2.3673 11.2744 4.66901  1.00  0.00      WATR
+ATOM   1697 HT   HOH   395     -1.6103 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1698 HT   HOH   395     -3.1242 11.8603 4.66901  1.00  0.00      WATR
+ATOM   1699 OT   HOH   396     -4.8305 13.7376 4.66901  1.00  0.00      WATR
+ATOM   1700 HT   HOH   396     -4.0735 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1701 HT   HOH   396     -5.5874 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1702 OT   HOH   397     -4.8305 11.2744 7.13221  1.00  0.00      WATR
+ATOM   1703 HT   HOH   397     -4.0735 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1704 HT   HOH   397     -5.5874 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1705 OT   HOH   398     -2.3673 13.7376 7.13221  1.00  0.00      WATR
+ATOM   1706 HT   HOH   398     -1.6103 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1707 HT   HOH   398     -3.1242 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1708 OT   HOH   399     -2.3673 11.2744 9.59542  1.00  0.00      WATR
+ATOM   1709 HT   HOH   399     -1.6103 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1710 HT   HOH   399     -3.1242 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1711 OT   HOH   400     -4.8305 13.7376 9.59542  1.00  0.00      WATR
+ATOM   1712 HT   HOH   400     -4.0735 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1713 HT   HOH   400     -5.5874 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1714 OT   HOH   401     0.09589 -13.357 -12.573  1.00  0.00      WATR
+ATOM   1715 HT   HOH   401     0.85284 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1716 HT   HOH   401     -0.6610 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1717 OT   HOH   402     2.55910 -10.894 -12.573  1.00  0.00      WATR
+ATOM   1718 HT   HOH   402     3.31605 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1719 HT   HOH   402     1.80215 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1720 OT   HOH   403     2.55910 -13.357 -10.110  1.00  0.00      WATR
+ATOM   1721 HT   HOH   403     3.31605 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1722 HT   HOH   403     1.80215 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1723 OT   HOH   404     0.09589 -10.894 -10.110  1.00  0.00      WATR
+ATOM   1724 HT   HOH   404     0.85284 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1725 HT   HOH   404     -0.6610 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1726 OT   HOH   405     0.09589 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   1727 HT   HOH   405     0.85284 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1728 HT   HOH   405     -0.6610 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1729 OT   HOH   406     2.55910 -10.894 -7.6470  1.00  0.00      WATR
+ATOM   1730 HT   HOH   406     3.31605 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1731 HT   HOH   406     1.80215 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1732 OT   HOH   407     2.55910 -13.357 -5.1838  1.00  0.00      WATR
+ATOM   1733 HT   HOH   407     3.31605 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1734 HT   HOH   407     1.80215 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1735 OT   HOH   408     0.09589 -10.894 -5.1838  1.00  0.00      WATR
+ATOM   1736 HT   HOH   408     0.85284 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   1737 HT   HOH   408     -0.6610 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   1738 OT   HOH   409     0.09589 -13.357 -2.7206  1.00  0.00      WATR
+ATOM   1739 HT   HOH   409     0.85284 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   1740 HT   HOH   409     -0.6610 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   1741 OT   HOH   410     2.55910 -10.894 -2.7206  1.00  0.00      WATR
+ATOM   1742 HT   HOH   410     3.31605 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   1743 HT   HOH   410     1.80215 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   1744 OT   HOH   411     2.55910 -13.357 -0.2573  1.00  0.00      WATR
+ATOM   1745 HT   HOH   411     3.31605 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   1746 HT   HOH   411     1.80215 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   1747 OT   HOH   412     0.09589 -13.357 2.20580  1.00  0.00      WATR
+ATOM   1748 HT   HOH   412     0.85284 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1749 HT   HOH   412     -0.6610 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1750 OT   HOH   413     2.55910 -10.894 2.20580  1.00  0.00      WATR
+ATOM   1751 HT   HOH   413     3.31605 -10.308 2.20580  1.00  0.00      WATR
+ATOM   1752 HT   HOH   413     1.80215 -10.308 2.20580  1.00  0.00      WATR
+ATOM   1753 OT   HOH   414     2.55910 -13.357 4.66901  1.00  0.00      WATR
+ATOM   1754 HT   HOH   414     3.31605 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1755 HT   HOH   414     1.80215 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1756 OT   HOH   415     0.09589 -10.894 4.66901  1.00  0.00      WATR
+ATOM   1757 HT   HOH   415     0.85284 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1758 HT   HOH   415     -0.6610 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1759 OT   HOH   416     0.09589 -13.357 7.13221  1.00  0.00      WATR
+ATOM   1760 HT   HOH   416     0.85284 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1761 HT   HOH   416     -0.6610 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1762 OT   HOH   417     2.55910 -10.894 7.13221  1.00  0.00      WATR
+ATOM   1763 HT   HOH   417     3.31605 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1764 HT   HOH   417     1.80215 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1765 OT   HOH   418     2.55910 -13.357 9.59542  1.00  0.00      WATR
+ATOM   1766 HT   HOH   418     3.31605 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1767 HT   HOH   418     1.80215 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1768 OT   HOH   419     0.09589 -10.894 9.59542  1.00  0.00      WATR
+ATOM   1769 HT   HOH   419     0.85284 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1770 HT   HOH   419     -0.6610 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1771 OT   HOH   420     0.09589 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   1772 HT   HOH   420     0.85284 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1773 HT   HOH   420     -0.6610 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1774 OT   HOH   421     2.55910 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   1775 HT   HOH   421     3.31605 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1776 HT   HOH   421     1.80215 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1777 OT   HOH   422     2.55910 -8.4312 -5.1838  1.00  0.00      WATR
+ATOM   1778 HT   HOH   422     3.31605 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM   1779 HT   HOH   422     1.80215 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM   1780 OT   HOH   423     0.09589 -3.5048 -12.573  1.00  0.00      WATR
+ATOM   1781 HT   HOH   423     0.85284 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1782 HT   HOH   423     -0.6610 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   1783 OT   HOH   424     2.55910 -1.0416 -12.573  1.00  0.00      WATR
+ATOM   1784 HT   HOH   424     3.31605 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1785 HT   HOH   424     1.80215 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   1786 OT   HOH   425     0.09589 1.42160 -12.573  1.00  0.00      WATR
+ATOM   1787 HT   HOH   425     0.85284 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1788 HT   HOH   425     -0.6610 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1789 OT   HOH   426     2.55910 3.88480 -12.573  1.00  0.00      WATR
+ATOM   1790 HT   HOH   426     3.31605 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1791 HT   HOH   426     1.80215 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1792 OT   HOH   427     0.09589 3.88480 -10.110  1.00  0.00      WATR
+ATOM   1793 HT   HOH   427     0.85284 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1794 HT   HOH   427     -0.6610 4.47069 -10.110  1.00  0.00      WATR
+ATOM   1795 OT   HOH   428     0.09589 3.88480 9.59542  1.00  0.00      WATR
+ATOM   1796 HT   HOH   428     0.85284 4.47069 9.59542  1.00  0.00      WATR
+ATOM   1797 HT   HOH   428     -0.6610 4.47069 9.59542  1.00  0.00      WATR
+ATOM   1798 OT   HOH   429     0.09589 6.34801 -12.573  1.00  0.00      WATR
+ATOM   1799 HT   HOH   429     0.85284 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1800 HT   HOH   429     -0.6610 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1801 OT   HOH   430     2.55910 8.81121 -12.573  1.00  0.00      WATR
+ATOM   1802 HT   HOH   430     3.31605 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1803 HT   HOH   430     1.80215 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1804 SOD  ION   431     2.55910 6.34801 -10.110  1.00  0.00      SALT
+ATOM   1805 OT   HOH   432     0.09589 8.81121 -10.110  1.00  0.00      WATR
+ATOM   1806 HT   HOH   432     0.85284 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1807 HT   HOH   432     -0.6610 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1808 OT   HOH   433     0.09589 8.81121 4.66901  1.00  0.00      WATR
+ATOM   1809 HT   HOH   433     0.85284 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1810 HT   HOH   433     -0.6610 9.39710 4.66901  1.00  0.00      WATR
+ATOM   1811 OT   HOH   434     2.55910 8.81121 7.13221  1.00  0.00      WATR
+ATOM   1812 HT   HOH   434     3.31605 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1813 HT   HOH   434     1.80215 9.39710 7.13221  1.00  0.00      WATR
+ATOM   1814 OT   HOH   435     0.09589 8.81121 9.59542  1.00  0.00      WATR
+ATOM   1815 HT   HOH   435     0.85284 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1816 HT   HOH   435     -0.6610 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1817 OT   HOH   436     0.09589 11.2744 -12.573  1.00  0.00      WATR
+ATOM   1818 HT   HOH   436     0.85284 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1819 HT   HOH   436     -0.6610 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1820 OT   HOH   437     2.55910 13.7376 -12.573  1.00  0.00      WATR
+ATOM   1821 HT   HOH   437     3.31605 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1822 HT   HOH   437     1.80215 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1823 OT   HOH   438     2.55910 11.2744 -10.110  1.00  0.00      WATR
+ATOM   1824 HT   HOH   438     3.31605 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1825 HT   HOH   438     1.80215 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1826 OT   HOH   439     0.09589 13.7376 -10.110  1.00  0.00      WATR
+ATOM   1827 HT   HOH   439     0.85284 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1828 HT   HOH   439     -0.6610 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1829 OT   HOH   440     0.09589 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   1830 HT   HOH   440     0.85284 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1831 HT   HOH   440     -0.6610 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1832 OT   HOH   441     2.55910 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   1833 HT   HOH   441     3.31605 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1834 HT   HOH   441     1.80215 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1835 OT   HOH   442     2.55910 11.2744 -5.1838  1.00  0.00      WATR
+ATOM   1836 HT   HOH   442     3.31605 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1837 HT   HOH   442     1.80215 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1838 OT   HOH   443     0.09589 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   1839 HT   HOH   443     0.85284 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1840 HT   HOH   443     -0.6610 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1841 OT   HOH   444     2.55910 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   1842 HT   HOH   444     3.31605 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1843 HT   HOH   444     1.80215 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1844 OT   HOH   445     0.09589 13.7376 4.66901  1.00  0.00      WATR
+ATOM   1845 HT   HOH   445     0.85284 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1846 HT   HOH   445     -0.6610 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1847 OT   HOH   446     0.09589 11.2744 7.13221  1.00  0.00      WATR
+ATOM   1848 HT   HOH   446     0.85284 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1849 HT   HOH   446     -0.6610 11.8603 7.13221  1.00  0.00      WATR
+ATOM   1850 OT   HOH   447     2.55910 13.7376 7.13221  1.00  0.00      WATR
+ATOM   1851 HT   HOH   447     3.31605 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1852 HT   HOH   447     1.80215 14.3235 7.13221  1.00  0.00      WATR
+ATOM   1853 OT   HOH   448     2.55910 11.2744 9.59542  1.00  0.00      WATR
+ATOM   1854 HT   HOH   448     3.31605 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1855 HT   HOH   448     1.80215 11.8603 9.59542  1.00  0.00      WATR
+ATOM   1856 OT   HOH   449     0.09589 13.7376 9.59542  1.00  0.00      WATR
+ATOM   1857 HT   HOH   449     0.85284 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1858 HT   HOH   449     -0.6610 14.3235 9.59542  1.00  0.00      WATR
+ATOM   1859 OT   HOH   450     5.02230 -13.357 -12.573  1.00  0.00      WATR
+ATOM   1860 HT   HOH   450     5.77925 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1861 HT   HOH   450     4.26535 -12.771 -12.573  1.00  0.00      WATR
+ATOM   1862 OT   HOH   451     7.48551 -10.894 -12.573  1.00  0.00      WATR
+ATOM   1863 HT   HOH   451     8.24246 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1864 HT   HOH   451     6.72856 -10.308 -12.573  1.00  0.00      WATR
+ATOM   1865 OT   HOH   452     7.48551 -13.357 -10.110  1.00  0.00      WATR
+ATOM   1866 HT   HOH   452     8.24246 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1867 HT   HOH   452     6.72856 -12.771 -10.110  1.00  0.00      WATR
+ATOM   1868 OT   HOH   453     5.02230 -10.894 -10.110  1.00  0.00      WATR
+ATOM   1869 HT   HOH   453     5.77925 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1870 HT   HOH   453     4.26535 -10.308 -10.110  1.00  0.00      WATR
+ATOM   1871 OT   HOH   454     5.02230 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   1872 HT   HOH   454     5.77925 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1873 HT   HOH   454     4.26535 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   1874 OT   HOH   455     7.48551 -10.894 -7.6470  1.00  0.00      WATR
+ATOM   1875 HT   HOH   455     8.24246 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1876 HT   HOH   455     6.72856 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   1877 OT   HOH   456     7.48551 -13.357 -5.1838  1.00  0.00      WATR
+ATOM   1878 HT   HOH   456     8.24246 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1879 HT   HOH   456     6.72856 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   1880 OT   HOH   457     5.02230 -10.894 -5.1838  1.00  0.00      WATR
+ATOM   1881 HT   HOH   457     5.77925 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   1882 HT   HOH   457     4.26535 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   1883 OT   HOH   458     5.02230 -13.357 -2.7206  1.00  0.00      WATR
+ATOM   1884 HT   HOH   458     5.77925 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   1885 HT   HOH   458     4.26535 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   1886 OT   HOH   459     7.48551 -10.894 -2.7206  1.00  0.00      WATR
+ATOM   1887 HT   HOH   459     8.24246 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   1888 HT   HOH   459     6.72856 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   1889 OT   HOH   460     7.48551 -13.357 -0.2573  1.00  0.00      WATR
+ATOM   1890 HT   HOH   460     8.24246 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   1891 HT   HOH   460     6.72856 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   1892 OT   HOH   461     5.02230 -13.357 2.20580  1.00  0.00      WATR
+ATOM   1893 HT   HOH   461     5.77925 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1894 HT   HOH   461     4.26535 -12.771 2.20580  1.00  0.00      WATR
+ATOM   1895 OT   HOH   462     7.48551 -10.894 2.20580  1.00  0.00      WATR
+ATOM   1896 HT   HOH   462     8.24246 -10.308 2.20580  1.00  0.00      WATR
+ATOM   1897 HT   HOH   462     6.72856 -10.308 2.20580  1.00  0.00      WATR
+ATOM   1898 OT   HOH   463     7.48551 -13.357 4.66901  1.00  0.00      WATR
+ATOM   1899 HT   HOH   463     8.24246 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1900 HT   HOH   463     6.72856 -12.771 4.66901  1.00  0.00      WATR
+ATOM   1901 OT   HOH   464     5.02230 -10.894 4.66901  1.00  0.00      WATR
+ATOM   1902 HT   HOH   464     5.77925 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1903 HT   HOH   464     4.26535 -10.308 4.66901  1.00  0.00      WATR
+ATOM   1904 OT   HOH   465     5.02230 -13.357 7.13221  1.00  0.00      WATR
+ATOM   1905 HT   HOH   465     5.77925 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1906 HT   HOH   465     4.26535 -12.771 7.13221  1.00  0.00      WATR
+ATOM   1907 OT   HOH   466     7.48551 -10.894 7.13221  1.00  0.00      WATR
+ATOM   1908 HT   HOH   466     8.24246 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1909 HT   HOH   466     6.72856 -10.308 7.13221  1.00  0.00      WATR
+ATOM   1910 OT   HOH   467     7.48551 -13.357 9.59542  1.00  0.00      WATR
+ATOM   1911 HT   HOH   467     8.24246 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1912 HT   HOH   467     6.72856 -12.771 9.59542  1.00  0.00      WATR
+ATOM   1913 OT   HOH   468     5.02230 -10.894 9.59542  1.00  0.00      WATR
+ATOM   1914 HT   HOH   468     5.77925 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1915 HT   HOH   468     4.26535 -10.308 9.59542  1.00  0.00      WATR
+ATOM   1916 OT   HOH   469     5.02230 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   1917 HT   HOH   469     5.77925 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1918 HT   HOH   469     4.26535 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   1919 OT   HOH   470     7.48551 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   1920 HT   HOH   470     8.24246 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1921 HT   HOH   470     6.72856 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   1922 OT   HOH   471     5.02230 -5.9680 -10.110  1.00  0.00      WATR
+ATOM   1923 HT   HOH   471     5.77925 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1924 HT   HOH   471     4.26535 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   1925 OT   HOH   472     5.02230 -8.4312 -7.6470  1.00  0.00      WATR
+ATOM   1926 HT   HOH   472     5.77925 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   1927 HT   HOH   472     4.26535 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   1928 OT   HOH   473     7.48551 -8.4312 9.59542  1.00  0.00      WATR
+ATOM   1929 HT   HOH   473     8.24246 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   1930 HT   HOH   473     6.72856 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   1931 OT   HOH   474     5.02230 -1.0416 9.59542  1.00  0.00      WATR
+ATOM   1932 HT   HOH   474     5.77925 -0.4557 9.59542  1.00  0.00      WATR
+ATOM   1933 HT   HOH   474     4.26535 -0.4557 9.59542  1.00  0.00      WATR
+ATOM   1934 OT   HOH   475     5.02230 1.42160 -12.573  1.00  0.00      WATR
+ATOM   1935 HT   HOH   475     5.77925 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1936 HT   HOH   475     4.26535 2.00748 -12.573  1.00  0.00      WATR
+ATOM   1937 OT   HOH   476     7.48551 3.88480 -12.573  1.00  0.00      WATR
+ATOM   1938 HT   HOH   476     8.24246 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1939 HT   HOH   476     6.72856 4.47069 -12.573  1.00  0.00      WATR
+ATOM   1940 OT   HOH   477     7.48551 1.42160 9.59542  1.00  0.00      WATR
+ATOM   1941 HT   HOH   477     8.24246 2.00748 9.59542  1.00  0.00      WATR
+ATOM   1942 HT   HOH   477     6.72856 2.00748 9.59542  1.00  0.00      WATR
+ATOM   1943 OT   HOH   478     5.02230 6.34801 -12.573  1.00  0.00      WATR
+ATOM   1944 HT   HOH   478     5.77925 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1945 HT   HOH   478     4.26535 6.93389 -12.573  1.00  0.00      WATR
+ATOM   1946 OT   HOH   479     7.48551 8.81121 -12.573  1.00  0.00      WATR
+ATOM   1947 HT   HOH   479     8.24246 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1948 HT   HOH   479     6.72856 9.39710 -12.573  1.00  0.00      WATR
+ATOM   1949 OT   HOH   480     7.48551 6.34801 -10.110  1.00  0.00      WATR
+ATOM   1950 HT   HOH   480     8.24246 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1951 HT   HOH   480     6.72856 6.93389 -10.110  1.00  0.00      WATR
+ATOM   1952 OT   HOH   481     5.02230 8.81121 -10.110  1.00  0.00      WATR
+ATOM   1953 HT   HOH   481     5.77925 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1954 HT   HOH   481     4.26535 9.39710 -10.110  1.00  0.00      WATR
+ATOM   1955 OT   HOH   482     7.48551 8.81121 -7.6470  1.00  0.00      WATR
+ATOM   1956 HT   HOH   482     8.24246 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   1957 HT   HOH   482     6.72856 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   1958 OT   HOH   483     7.48551 6.34801 9.59542  1.00  0.00      WATR
+ATOM   1959 HT   HOH   483     8.24246 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1960 HT   HOH   483     6.72856 6.93389 9.59542  1.00  0.00      WATR
+ATOM   1961 OT   HOH   484     5.02230 8.81121 9.59542  1.00  0.00      WATR
+ATOM   1962 HT   HOH   484     5.77925 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1963 HT   HOH   484     4.26535 9.39710 9.59542  1.00  0.00      WATR
+ATOM   1964 OT   HOH   485     5.02230 11.2744 -12.573  1.00  0.00      WATR
+ATOM   1965 HT   HOH   485     5.77925 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1966 HT   HOH   485     4.26535 11.8603 -12.573  1.00  0.00      WATR
+ATOM   1967 OT   HOH   486     7.48551 13.7376 -12.573  1.00  0.00      WATR
+ATOM   1968 HT   HOH   486     8.24246 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1969 HT   HOH   486     6.72856 14.3235 -12.573  1.00  0.00      WATR
+ATOM   1970 OT   HOH   487     7.48551 11.2744 -10.110  1.00  0.00      WATR
+ATOM   1971 HT   HOH   487     8.24246 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1972 HT   HOH   487     6.72856 11.8603 -10.110  1.00  0.00      WATR
+ATOM   1973 OT   HOH   488     5.02230 13.7376 -10.110  1.00  0.00      WATR
+ATOM   1974 HT   HOH   488     5.77925 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1975 HT   HOH   488     4.26535 14.3235 -10.110  1.00  0.00      WATR
+ATOM   1976 OT   HOH   489     5.02230 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   1977 HT   HOH   489     5.77925 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1978 HT   HOH   489     4.26535 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   1979 OT   HOH   490     7.48551 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   1980 HT   HOH   490     8.24246 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1981 HT   HOH   490     6.72856 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   1982 OT   HOH   491     7.48551 11.2744 -5.1838  1.00  0.00      WATR
+ATOM   1983 HT   HOH   491     8.24246 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1984 HT   HOH   491     6.72856 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   1985 OT   HOH   492     5.02230 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   1986 HT   HOH   492     5.77925 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1987 HT   HOH   492     4.26535 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   1988 OT   HOH   493     5.02230 11.2744 -2.7206  1.00  0.00      WATR
+ATOM   1989 HT   HOH   493     5.77925 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   1990 HT   HOH   493     4.26535 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   1991 OT   HOH   494     7.48551 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   1992 HT   HOH   494     8.24246 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1993 HT   HOH   494     6.72856 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   1994 OT   HOH   495     7.48551 13.7376 2.20580  1.00  0.00      WATR
+ATOM   1995 HT   HOH   495     8.24246 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1996 HT   HOH   495     6.72856 14.3235 2.20580  1.00  0.00      WATR
+ATOM   1997 OT   HOH   496     5.02230 13.7376 4.66901  1.00  0.00      WATR
+ATOM   1998 HT   HOH   496     5.77925 14.3235 4.66901  1.00  0.00      WATR
+ATOM   1999 HT   HOH   496     4.26535 14.3235 4.66901  1.00  0.00      WATR
+ATOM   2000 OT   HOH   497     7.48551 13.7376 7.13221  1.00  0.00      WATR
+ATOM   2001 HT   HOH   497     8.24246 14.3235 7.13221  1.00  0.00      WATR
+ATOM   2002 HT   HOH   497     6.72856 14.3235 7.13221  1.00  0.00      WATR
+ATOM   2003 OT   HOH   498     7.48551 11.2744 9.59542  1.00  0.00      WATR
+ATOM   2004 HT   HOH   498     8.24246 11.8603 9.59542  1.00  0.00      WATR
+ATOM   2005 HT   HOH   498     6.72856 11.8603 9.59542  1.00  0.00      WATR
+ATOM   2006 OT   HOH   499     5.02230 13.7376 9.59542  1.00  0.00      WATR
+ATOM   2007 HT   HOH   499     5.77925 14.3235 9.59542  1.00  0.00      WATR
+ATOM   2008 HT   HOH   499     4.26535 14.3235 9.59542  1.00  0.00      WATR
+ATOM   2009 OT   HOH   500     9.94871 -13.357 -12.573  1.00  0.00      WATR
+ATOM   2010 HT   HOH   500     10.7056 -12.771 -12.573  1.00  0.00      WATR
+ATOM   2011 HT   HOH   500     9.19176 -12.771 -12.573  1.00  0.00      WATR
+ATOM   2012 OT   HOH   501     12.4119 -10.894 -12.573  1.00  0.00      WATR
+ATOM   2013 HT   HOH   501     13.1688 -10.308 -12.573  1.00  0.00      WATR
+ATOM   2014 HT   HOH   501     11.6549 -10.308 -12.573  1.00  0.00      WATR
+ATOM   2015 OT   HOH   502     12.4119 -13.357 -10.110  1.00  0.00      WATR
+ATOM   2016 HT   HOH   502     13.1688 -12.771 -10.110  1.00  0.00      WATR
+ATOM   2017 HT   HOH   502     11.6549 -12.771 -10.110  1.00  0.00      WATR
+ATOM   2018 OT   HOH   503     9.94871 -10.894 -10.110  1.00  0.00      WATR
+ATOM   2019 HT   HOH   503     10.7056 -10.308 -10.110  1.00  0.00      WATR
+ATOM   2020 HT   HOH   503     9.19176 -10.308 -10.110  1.00  0.00      WATR
+ATOM   2021 OT   HOH   504     9.94871 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   2022 HT   HOH   504     10.7056 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   2023 HT   HOH   504     9.19176 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   2024 OT   HOH   505     12.4119 -10.894 -7.6470  1.00  0.00      WATR
+ATOM   2025 HT   HOH   505     13.1688 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   2026 HT   HOH   505     11.6549 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   2027 OT   HOH   506     12.4119 -13.357 -5.1838  1.00  0.00      WATR
+ATOM   2028 HT   HOH   506     13.1688 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   2029 HT   HOH   506     11.6549 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   2030 OT   HOH   507     9.94871 -10.894 -5.1838  1.00  0.00      WATR
+ATOM   2031 HT   HOH   507     10.7056 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   2032 HT   HOH   507     9.19176 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   2033 OT   HOH   508     9.94871 -13.357 -2.7206  1.00  0.00      WATR
+ATOM   2034 HT   HOH   508     10.7056 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   2035 HT   HOH   508     9.19176 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   2036 OT   HOH   509     12.4119 -10.894 -2.7206  1.00  0.00      WATR
+ATOM   2037 HT   HOH   509     13.1688 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   2038 HT   HOH   509     11.6549 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   2039 OT   HOH   510     12.4119 -13.357 -0.2573  1.00  0.00      WATR
+ATOM   2040 HT   HOH   510     13.1688 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   2041 HT   HOH   510     11.6549 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   2042 OT   HOH   511     9.94871 -10.894 -0.2573  1.00  0.00      WATR
+ATOM   2043 HT   HOH   511     10.7056 -10.308 -0.2573  1.00  0.00      WATR
+ATOM   2044 HT   HOH   511     9.19176 -10.308 -0.2573  1.00  0.00      WATR
+ATOM   2045 OT   HOH   512     9.94871 -13.357 2.20580  1.00  0.00      WATR
+ATOM   2046 HT   HOH   512     10.7056 -12.771 2.20580  1.00  0.00      WATR
+ATOM   2047 HT   HOH   512     9.19176 -12.771 2.20580  1.00  0.00      WATR
+ATOM   2048 OT   HOH   513     12.4119 -10.894 2.20580  1.00  0.00      WATR
+ATOM   2049 HT   HOH   513     13.1688 -10.308 2.20580  1.00  0.00      WATR
+ATOM   2050 HT   HOH   513     11.6549 -10.308 2.20580  1.00  0.00      WATR
+ATOM   2051 OT   HOH   514     12.4119 -13.357 4.66901  1.00  0.00      WATR
+ATOM   2052 HT   HOH   514     13.1688 -12.771 4.66901  1.00  0.00      WATR
+ATOM   2053 HT   HOH   514     11.6549 -12.771 4.66901  1.00  0.00      WATR
+ATOM   2054 OT   HOH   515     9.94871 -10.894 4.66901  1.00  0.00      WATR
+ATOM   2055 HT   HOH   515     10.7056 -10.308 4.66901  1.00  0.00      WATR
+ATOM   2056 HT   HOH   515     9.19176 -10.308 4.66901  1.00  0.00      WATR
+ATOM   2057 OT   HOH   516     9.94871 -13.357 7.13221  1.00  0.00      WATR
+ATOM   2058 HT   HOH   516     10.7056 -12.771 7.13221  1.00  0.00      WATR
+ATOM   2059 HT   HOH   516     9.19176 -12.771 7.13221  1.00  0.00      WATR
+ATOM   2060 OT   HOH   517     12.4119 -10.894 7.13221  1.00  0.00      WATR
+ATOM   2061 HT   HOH   517     13.1688 -10.308 7.13221  1.00  0.00      WATR
+ATOM   2062 HT   HOH   517     11.6549 -10.308 7.13221  1.00  0.00      WATR
+ATOM   2063 OT   HOH   518     12.4119 -13.357 9.59542  1.00  0.00      WATR
+ATOM   2064 HT   HOH   518     13.1688 -12.771 9.59542  1.00  0.00      WATR
+ATOM   2065 HT   HOH   518     11.6549 -12.771 9.59542  1.00  0.00      WATR
+ATOM   2066 OT   HOH   519     9.94871 -10.894 9.59542  1.00  0.00      WATR
+ATOM   2067 HT   HOH   519     10.7056 -10.308 9.59542  1.00  0.00      WATR
+ATOM   2068 HT   HOH   519     9.19176 -10.308 9.59542  1.00  0.00      WATR
+ATOM   2069 OT   HOH   520     9.94871 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   2070 HT   HOH   520     10.7056 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   2071 HT   HOH   520     9.19176 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   2072 OT   HOH   521     12.4119 -5.9680 -12.573  1.00  0.00      WATR
+ATOM   2073 HT   HOH   521     13.1688 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   2074 HT   HOH   521     11.6549 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   2075 OT   HOH   522     12.4119 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   2076 HT   HOH   522     13.1688 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   2077 HT   HOH   522     11.6549 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   2078 OT   HOH   523     9.94871 -5.9680 -10.110  1.00  0.00      WATR
+ATOM   2079 HT   HOH   523     10.7056 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   2080 HT   HOH   523     9.19176 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   2081 OT   HOH   524     9.94871 -8.4312 -7.6470  1.00  0.00      WATR
+ATOM   2082 HT   HOH   524     10.7056 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   2083 HT   HOH   524     9.19176 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   2084 OT   HOH   525     12.4119 -5.9680 -7.6470  1.00  0.00      WATR
+ATOM   2085 HT   HOH   525     13.1688 -5.3821 -7.6470  1.00  0.00      WATR
+ATOM   2086 HT   HOH   525     11.6549 -5.3821 -7.6470  1.00  0.00      WATR
+ATOM   2087 OT   HOH   526     12.4119 -8.4312 -5.1838  1.00  0.00      WATR
+ATOM   2088 HT   HOH   526     13.1688 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM   2089 HT   HOH   526     11.6549 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM   2090 OT   HOH   527     12.4119 -8.4312 9.59542  1.00  0.00      WATR
+ATOM   2091 HT   HOH   527     13.1688 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   2092 HT   HOH   527     11.6549 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   2093 OT   HOH   528     9.94871 -5.9680 9.59542  1.00  0.00      WATR
+ATOM   2094 HT   HOH   528     10.7056 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   2095 HT   HOH   528     9.19176 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   2096 OT   HOH   529     9.94871 -3.5048 -12.573  1.00  0.00      WATR
+ATOM   2097 HT   HOH   529     10.7056 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   2098 HT   HOH   529     9.19176 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   2099 OT   HOH   530     12.4119 -1.0416 -12.573  1.00  0.00      WATR
+ATOM   2100 HT   HOH   530     13.1688 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   2101 HT   HOH   530     11.6549 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   2102 OT   HOH   531     12.4119 -3.5048 -10.110  1.00  0.00      WATR
+ATOM   2103 HT   HOH   531     13.1688 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   2104 HT   HOH   531     11.6549 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   2105 OT   HOH   532     9.94871 1.42160 -12.573  1.00  0.00      WATR
+ATOM   2106 HT   HOH   532     10.7056 2.00748 -12.573  1.00  0.00      WATR
+ATOM   2107 HT   HOH   532     9.19176 2.00748 -12.573  1.00  0.00      WATR
+ATOM   2108 OT   HOH   533     12.4119 3.88480 -12.573  1.00  0.00      WATR
+ATOM   2109 HT   HOH   533     13.1688 4.47069 -12.573  1.00  0.00      WATR
+ATOM   2110 HT   HOH   533     11.6549 4.47069 -12.573  1.00  0.00      WATR
+ATOM   2111 OT   HOH   534     12.4119 1.42160 -10.110  1.00  0.00      WATR
+ATOM   2112 HT   HOH   534     13.1688 2.00748 -10.110  1.00  0.00      WATR
+ATOM   2113 HT   HOH   534     11.6549 2.00748 -10.110  1.00  0.00      WATR
+ATOM   2114 OT   HOH   535     9.94871 3.88480 -10.110  1.00  0.00      WATR
+ATOM   2115 HT   HOH   535     10.7056 4.47069 -10.110  1.00  0.00      WATR
+ATOM   2116 HT   HOH   535     9.19176 4.47069 -10.110  1.00  0.00      WATR
+ATOM   2117 OT   HOH   536     12.4119 1.42160 9.59542  1.00  0.00      WATR
+ATOM   2118 HT   HOH   536     13.1688 2.00748 9.59542  1.00  0.00      WATR
+ATOM   2119 HT   HOH   536     11.6549 2.00748 9.59542  1.00  0.00      WATR
+ATOM   2120 OT   HOH   537     9.94871 3.88480 9.59542  1.00  0.00      WATR
+ATOM   2121 HT   HOH   537     10.7056 4.47069 9.59542  1.00  0.00      WATR
+ATOM   2122 HT   HOH   537     9.19176 4.47069 9.59542  1.00  0.00      WATR
+ATOM   2123 OT   HOH   538     9.94871 6.34801 -12.573  1.00  0.00      WATR
+ATOM   2124 HT   HOH   538     10.7056 6.93389 -12.573  1.00  0.00      WATR
+ATOM   2125 HT   HOH   538     9.19176 6.93389 -12.573  1.00  0.00      WATR
+ATOM   2126 OT   HOH   539     12.4119 8.81121 -12.573  1.00  0.00      WATR
+ATOM   2127 HT   HOH   539     13.1688 9.39710 -12.573  1.00  0.00      WATR
+ATOM   2128 HT   HOH   539     11.6549 9.39710 -12.573  1.00  0.00      WATR
+ATOM   2129 OT   HOH   540     12.4119 6.34801 -10.110  1.00  0.00      WATR
+ATOM   2130 HT   HOH   540     13.1688 6.93389 -10.110  1.00  0.00      WATR
+ATOM   2131 HT   HOH   540     11.6549 6.93389 -10.110  1.00  0.00      WATR
+ATOM   2132 OT   HOH   541     9.94871 8.81121 -10.110  1.00  0.00      WATR
+ATOM   2133 HT   HOH   541     10.7056 9.39710 -10.110  1.00  0.00      WATR
+ATOM   2134 HT   HOH   541     9.19176 9.39710 -10.110  1.00  0.00      WATR
+ATOM   2135 OT   HOH   542     12.4119 8.81121 -7.6470  1.00  0.00      WATR
+ATOM   2136 HT   HOH   542     13.1688 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   2137 HT   HOH   542     11.6549 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   2138 OT   HOH   543     12.4119 8.81121 -2.7206  1.00  0.00      WATR
+ATOM   2139 HT   HOH   543     13.1688 9.39710 -2.7206  1.00  0.00      WATR
+ATOM   2140 HT   HOH   543     11.6549 9.39710 -2.7206  1.00  0.00      WATR
+ATOM   2141 OT   HOH   544     12.4119 8.81121 2.20580  1.00  0.00      WATR
+ATOM   2142 HT   HOH   544     13.1688 9.39710 2.20580  1.00  0.00      WATR
+ATOM   2143 HT   HOH   544     11.6549 9.39710 2.20580  1.00  0.00      WATR
+ATOM   2144 OT   HOH   545     12.4119 8.81121 7.13221  1.00  0.00      WATR
+ATOM   2145 HT   HOH   545     13.1688 9.39710 7.13221  1.00  0.00      WATR
+ATOM   2146 HT   HOH   545     11.6549 9.39710 7.13221  1.00  0.00      WATR
+ATOM   2147 OT   HOH   546     12.4119 6.34801 9.59542  1.00  0.00      WATR
+ATOM   2148 HT   HOH   546     13.1688 6.93389 9.59542  1.00  0.00      WATR
+ATOM   2149 HT   HOH   546     11.6549 6.93389 9.59542  1.00  0.00      WATR
+ATOM   2150 OT   HOH   547     9.94871 8.81121 9.59542  1.00  0.00      WATR
+ATOM   2151 HT   HOH   547     10.7056 9.39710 9.59542  1.00  0.00      WATR
+ATOM   2152 HT   HOH   547     9.19176 9.39710 9.59542  1.00  0.00      WATR
+ATOM   2153 OT   HOH   548     9.94871 11.2744 -12.573  1.00  0.00      WATR
+ATOM   2154 HT   HOH   548     10.7056 11.8603 -12.573  1.00  0.00      WATR
+ATOM   2155 HT   HOH   548     9.19176 11.8603 -12.573  1.00  0.00      WATR
+ATOM   2156 OT   HOH   549     12.4119 13.7376 -12.573  1.00  0.00      WATR
+ATOM   2157 HT   HOH   549     13.1688 14.3235 -12.573  1.00  0.00      WATR
+ATOM   2158 HT   HOH   549     11.6549 14.3235 -12.573  1.00  0.00      WATR
+ATOM   2159 OT   HOH   550     12.4119 11.2744 -10.110  1.00  0.00      WATR
+ATOM   2160 HT   HOH   550     13.1688 11.8603 -10.110  1.00  0.00      WATR
+ATOM   2161 HT   HOH   550     11.6549 11.8603 -10.110  1.00  0.00      WATR
+ATOM   2162 OT   HOH   551     9.94871 13.7376 -10.110  1.00  0.00      WATR
+ATOM   2163 HT   HOH   551     10.7056 14.3235 -10.110  1.00  0.00      WATR
+ATOM   2164 HT   HOH   551     9.19176 14.3235 -10.110  1.00  0.00      WATR
+ATOM   2165 OT   HOH   552     9.94871 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   2166 HT   HOH   552     10.7056 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   2167 HT   HOH   552     9.19176 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   2168 OT   HOH   553     12.4119 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   2169 HT   HOH   553     13.1688 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   2170 HT   HOH   553     11.6549 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   2171 OT   HOH   554     12.4119 11.2744 -5.1838  1.00  0.00      WATR
+ATOM   2172 HT   HOH   554     13.1688 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   2173 HT   HOH   554     11.6549 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   2174 OT   HOH   555     9.94871 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   2175 HT   HOH   555     10.7056 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   2176 HT   HOH   555     9.19176 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   2177 OT   HOH   556     12.4119 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   2178 HT   HOH   556     13.1688 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   2179 HT   HOH   556     11.6549 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   2180 OT   HOH   557     12.4119 11.2744 -0.2573  1.00  0.00      WATR
+ATOM   2181 HT   HOH   557     13.1688 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   2182 HT   HOH   557     11.6549 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   2183 OT   HOH   558     9.94871 13.7376 -0.2573  1.00  0.00      WATR
+ATOM   2184 HT   HOH   558     10.7056 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   2185 HT   HOH   558     9.19176 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   2186 OT   HOH   559     12.4119 13.7376 2.20580  1.00  0.00      WATR
+ATOM   2187 HT   HOH   559     13.1688 14.3235 2.20580  1.00  0.00      WATR
+ATOM   2188 HT   HOH   559     11.6549 14.3235 2.20580  1.00  0.00      WATR
+ATOM   2189 OT   HOH   560     12.4119 11.2744 4.66901  1.00  0.00      WATR
+ATOM   2190 HT   HOH   560     13.1688 11.8603 4.66901  1.00  0.00      WATR
+ATOM   2191 HT   HOH   560     11.6549 11.8603 4.66901  1.00  0.00      WATR
+ATOM   2192 OT   HOH   561     9.94871 13.7376 4.66901  1.00  0.00      WATR
+ATOM   2193 HT   HOH   561     10.7056 14.3235 4.66901  1.00  0.00      WATR
+ATOM   2194 HT   HOH   561     9.19176 14.3235 4.66901  1.00  0.00      WATR
+ATOM   2195 OT   HOH   562     9.94871 11.2744 7.13221  1.00  0.00      WATR
+ATOM   2196 HT   HOH   562     10.7056 11.8603 7.13221  1.00  0.00      WATR
+ATOM   2197 HT   HOH   562     9.19176 11.8603 7.13221  1.00  0.00      WATR
+ATOM   2198 OT   HOH   563     12.4119 13.7376 7.13221  1.00  0.00      WATR
+ATOM   2199 HT   HOH   563     13.1688 14.3235 7.13221  1.00  0.00      WATR
+ATOM   2200 HT   HOH   563     11.6549 14.3235 7.13221  1.00  0.00      WATR
+ATOM   2201 OT   HOH   564     12.4119 11.2744 9.59542  1.00  0.00      WATR
+ATOM   2202 HT   HOH   564     13.1688 11.8603 9.59542  1.00  0.00      WATR
+ATOM   2203 HT   HOH   564     11.6549 11.8603 9.59542  1.00  0.00      WATR
+ATOM   2204 OT   HOH   565     9.94871 13.7376 9.59542  1.00  0.00      WATR
+ATOM   2205 HT   HOH   565     10.7056 14.3235 9.59542  1.00  0.00      WATR
+ATOM   2206 HT   HOH   565     9.19176 14.3235 9.59542  1.00  0.00      WATR
+ATOM   2207 OT   HOH   566     14.8751 -13.357 -12.573  1.00  0.00      WATR
+ATOM   2208 HT   HOH   566     15.6320 -12.771 -12.573  1.00  0.00      WATR
+ATOM   2209 HT   HOH   566     14.1181 -12.771 -12.573  1.00  0.00      WATR
+ATOM   2210 OT   HOH   567     17.3383 -10.894 -12.573  1.00  0.00      WATR
+ATOM   2211 HT   HOH   567     18.0952 -10.308 -12.573  1.00  0.00      WATR
+ATOM   2212 HT   HOH   567     16.5813 -10.308 -12.573  1.00  0.00      WATR
+ATOM   2213 OT   HOH   568     17.3383 -13.357 -10.110  1.00  0.00      WATR
+ATOM   2214 HT   HOH   568     18.0952 -12.771 -10.110  1.00  0.00      WATR
+ATOM   2215 HT   HOH   568     16.5813 -12.771 -10.110  1.00  0.00      WATR
+ATOM   2216 OT   HOH   569     14.8751 -10.894 -10.110  1.00  0.00      WATR
+ATOM   2217 HT   HOH   569     15.6320 -10.308 -10.110  1.00  0.00      WATR
+ATOM   2218 HT   HOH   569     14.1181 -10.308 -10.110  1.00  0.00      WATR
+ATOM   2219 OT   HOH   570     14.8751 -13.357 -7.6470  1.00  0.00      WATR
+ATOM   2220 HT   HOH   570     15.6320 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   2221 HT   HOH   570     14.1181 -12.771 -7.6470  1.00  0.00      WATR
+ATOM   2222 OT   HOH   571     17.3383 -10.894 -7.6470  1.00  0.00      WATR
+ATOM   2223 HT   HOH   571     18.0952 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   2224 HT   HOH   571     16.5813 -10.308 -7.6470  1.00  0.00      WATR
+ATOM   2225 OT   HOH   572     17.3383 -13.357 -5.1838  1.00  0.00      WATR
+ATOM   2226 HT   HOH   572     18.0952 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   2227 HT   HOH   572     16.5813 -12.771 -5.1838  1.00  0.00      WATR
+ATOM   2228 OT   HOH   573     14.8751 -10.894 -5.1838  1.00  0.00      WATR
+ATOM   2229 HT   HOH   573     15.6320 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   2230 HT   HOH   573     14.1181 -10.308 -5.1838  1.00  0.00      WATR
+ATOM   2231 OT   HOH   574     14.8751 -13.357 -2.7206  1.00  0.00      WATR
+ATOM   2232 HT   HOH   574     15.6320 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   2233 HT   HOH   574     14.1181 -12.771 -2.7206  1.00  0.00      WATR
+ATOM   2234 OT   HOH   575     17.3383 -10.894 -2.7206  1.00  0.00      WATR
+ATOM   2235 HT   HOH   575     18.0952 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   2236 HT   HOH   575     16.5813 -10.308 -2.7206  1.00  0.00      WATR
+ATOM   2237 OT   HOH   576     17.3383 -13.357 -0.2573  1.00  0.00      WATR
+ATOM   2238 HT   HOH   576     18.0952 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   2239 HT   HOH   576     16.5813 -12.771 -0.2573  1.00  0.00      WATR
+ATOM   2240 OT   HOH   577     14.8751 -10.894 -0.2573  1.00  0.00      WATR
+ATOM   2241 HT   HOH   577     15.6320 -10.308 -0.2573  1.00  0.00      WATR
+ATOM   2242 HT   HOH   577     14.1181 -10.308 -0.2573  1.00  0.00      WATR
+ATOM   2243 OT   HOH   578     14.8751 -13.357 2.20580  1.00  0.00      WATR
+ATOM   2244 HT   HOH   578     15.6320 -12.771 2.20580  1.00  0.00      WATR
+ATOM   2245 HT   HOH   578     14.1181 -12.771 2.20580  1.00  0.00      WATR
+ATOM   2246 OT   HOH   579     17.3383 -10.894 2.20580  1.00  0.00      WATR
+ATOM   2247 HT   HOH   579     18.0952 -10.308 2.20580  1.00  0.00      WATR
+ATOM   2248 HT   HOH   579     16.5813 -10.308 2.20580  1.00  0.00      WATR
+ATOM   2249 OT   HOH   580     17.3383 -13.357 4.66901  1.00  0.00      WATR
+ATOM   2250 HT   HOH   580     18.0952 -12.771 4.66901  1.00  0.00      WATR
+ATOM   2251 HT   HOH   580     16.5813 -12.771 4.66901  1.00  0.00      WATR
+ATOM   2252 OT   HOH   581     14.8751 -10.894 4.66901  1.00  0.00      WATR
+ATOM   2253 HT   HOH   581     15.6320 -10.308 4.66901  1.00  0.00      WATR
+ATOM   2254 HT   HOH   581     14.1181 -10.308 4.66901  1.00  0.00      WATR
+ATOM   2255 OT   HOH   582     14.8751 -13.357 7.13221  1.00  0.00      WATR
+ATOM   2256 HT   HOH   582     15.6320 -12.771 7.13221  1.00  0.00      WATR
+ATOM   2257 HT   HOH   582     14.1181 -12.771 7.13221  1.00  0.00      WATR
+ATOM   2258 OT   HOH   583     17.3383 -10.894 7.13221  1.00  0.00      WATR
+ATOM   2259 HT   HOH   583     18.0952 -10.308 7.13221  1.00  0.00      WATR
+ATOM   2260 HT   HOH   583     16.5813 -10.308 7.13221  1.00  0.00      WATR
+ATOM   2261 OT   HOH   584     17.3383 -13.357 9.59542  1.00  0.00      WATR
+ATOM   2262 HT   HOH   584     18.0952 -12.771 9.59542  1.00  0.00      WATR
+ATOM   2263 HT   HOH   584     16.5813 -12.771 9.59542  1.00  0.00      WATR
+ATOM   2264 OT   HOH   585     14.8751 -10.894 9.59542  1.00  0.00      WATR
+ATOM   2265 HT   HOH   585     15.6320 -10.308 9.59542  1.00  0.00      WATR
+ATOM   2266 HT   HOH   585     14.1181 -10.308 9.59542  1.00  0.00      WATR
+ATOM   2267 OT   HOH   586     14.8751 -8.4312 -12.573  1.00  0.00      WATR
+ATOM   2268 HT   HOH   586     15.6320 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   2269 HT   HOH   586     14.1181 -7.8453 -12.573  1.00  0.00      WATR
+ATOM   2270 OT   HOH   587     17.3383 -5.9680 -12.573  1.00  0.00      WATR
+ATOM   2271 HT   HOH   587     18.0952 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   2272 HT   HOH   587     16.5813 -5.3821 -12.573  1.00  0.00      WATR
+ATOM   2273 OT   HOH   588     17.3383 -8.4312 -10.110  1.00  0.00      WATR
+ATOM   2274 HT   HOH   588     18.0952 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   2275 HT   HOH   588     16.5813 -7.8453 -10.110  1.00  0.00      WATR
+ATOM   2276 OT   HOH   589     14.8751 -5.9680 -10.110  1.00  0.00      WATR
+ATOM   2277 HT   HOH   589     15.6320 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   2278 HT   HOH   589     14.1181 -5.3821 -10.110  1.00  0.00      WATR
+ATOM   2279 OT   HOH   590     14.8751 -8.4312 -7.6470  1.00  0.00      WATR
+ATOM   2280 HT   HOH   590     15.6320 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   2281 HT   HOH   590     14.1181 -7.8453 -7.6470  1.00  0.00      WATR
+ATOM   2282 OT   HOH   591     17.3383 -5.9680 -7.6470  1.00  0.00      WATR
+ATOM   2283 HT   HOH   591     18.0952 -5.3821 -7.6470  1.00  0.00      WATR
+ATOM   2284 HT   HOH   591     16.5813 -5.3821 -7.6470  1.00  0.00      WATR
+ATOM   2285 OT   HOH   592     17.3383 -8.4312 -5.1838  1.00  0.00      WATR
+ATOM   2286 HT   HOH   592     18.0952 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM   2287 HT   HOH   592     16.5813 -7.8453 -5.1838  1.00  0.00      WATR
+ATOM   2288 OT   HOH   593     14.8751 -8.4312 -2.7206  1.00  0.00      WATR
+ATOM   2289 HT   HOH   593     15.6320 -7.8453 -2.7206  1.00  0.00      WATR
+ATOM   2290 HT   HOH   593     14.1181 -7.8453 -2.7206  1.00  0.00      WATR
+ATOM   2291 OT   HOH   594     17.3383 -8.4312 -0.2573  1.00  0.00      WATR
+ATOM   2292 HT   HOH   594     18.0952 -7.8453 -0.2573  1.00  0.00      WATR
+ATOM   2293 HT   HOH   594     16.5813 -7.8453 -0.2573  1.00  0.00      WATR
+ATOM   2294 OT   HOH   595     17.3383 -8.4312 4.66901  1.00  0.00      WATR
+ATOM   2295 HT   HOH   595     18.0952 -7.8453 4.66901  1.00  0.00      WATR
+ATOM   2296 HT   HOH   595     16.5813 -7.8453 4.66901  1.00  0.00      WATR
+ATOM   2297 OT   HOH   596     14.8751 -8.4312 7.13221  1.00  0.00      WATR
+ATOM   2298 HT   HOH   596     15.6320 -7.8453 7.13221  1.00  0.00      WATR
+ATOM   2299 HT   HOH   596     14.1181 -7.8453 7.13221  1.00  0.00      WATR
+ATOM   2300 OT   HOH   597     17.3383 -5.9680 7.13221  1.00  0.00      WATR
+ATOM   2301 HT   HOH   597     18.0952 -5.3821 7.13221  1.00  0.00      WATR
+ATOM   2302 HT   HOH   597     16.5813 -5.3821 7.13221  1.00  0.00      WATR
+ATOM   2303 OT   HOH   598     17.3383 -8.4312 9.59542  1.00  0.00      WATR
+ATOM   2304 HT   HOH   598     18.0952 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   2305 HT   HOH   598     16.5813 -7.8453 9.59542  1.00  0.00      WATR
+ATOM   2306 OT   HOH   599     14.8751 -5.9680 9.59542  1.00  0.00      WATR
+ATOM   2307 HT   HOH   599     15.6320 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   2308 HT   HOH   599     14.1181 -5.3821 9.59542  1.00  0.00      WATR
+ATOM   2309 OT   HOH   600     14.8751 -3.5048 -12.573  1.00  0.00      WATR
+ATOM   2310 HT   HOH   600     15.6320 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   2311 HT   HOH   600     14.1181 -2.9189 -12.573  1.00  0.00      WATR
+ATOM   2312 OT   HOH   601     17.3383 -1.0416 -12.573  1.00  0.00      WATR
+ATOM   2313 HT   HOH   601     18.0952 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   2314 HT   HOH   601     16.5813 -0.4557 -12.573  1.00  0.00      WATR
+ATOM   2315 OT   HOH   602     17.3383 -3.5048 -10.110  1.00  0.00      WATR
+ATOM   2316 HT   HOH   602     18.0952 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   2317 HT   HOH   602     16.5813 -2.9189 -10.110  1.00  0.00      WATR
+ATOM   2318 OT   HOH   603     14.8751 -1.0416 -10.110  1.00  0.00      WATR
+ATOM   2319 HT   HOH   603     15.6320 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   2320 HT   HOH   603     14.1181 -0.4557 -10.110  1.00  0.00      WATR
+ATOM   2321 OT   HOH   604     14.8751 -3.5048 -7.6470  1.00  0.00      WATR
+ATOM   2322 HT   HOH   604     15.6320 -2.9189 -7.6470  1.00  0.00      WATR
+ATOM   2323 HT   HOH   604     14.1181 -2.9189 -7.6470  1.00  0.00      WATR
+ATOM   2324 OT   HOH   605     17.3383 -1.0416 -7.6470  1.00  0.00      WATR
+ATOM   2325 HT   HOH   605     18.0952 -0.4557 -7.6470  1.00  0.00      WATR
+ATOM   2326 HT   HOH   605     16.5813 -0.4557 -7.6470  1.00  0.00      WATR
+ATOM   2327 OT   HOH   606     14.8751 -1.0416 -5.1838  1.00  0.00      WATR
+ATOM   2328 HT   HOH   606     15.6320 -0.4557 -5.1838  1.00  0.00      WATR
+ATOM   2329 HT   HOH   606     14.1181 -0.4557 -5.1838  1.00  0.00      WATR
+ATOM   2330 OT   HOH   607     17.3383 -1.0416 -2.7206  1.00  0.00      WATR
+ATOM   2331 HT   HOH   607     18.0952 -0.4557 -2.7206  1.00  0.00      WATR
+ATOM   2332 HT   HOH   607     16.5813 -0.4557 -2.7206  1.00  0.00      WATR
+ATOM   2333 OT   HOH   608     17.3383 -1.0416 7.13221  1.00  0.00      WATR
+ATOM   2334 HT   HOH   608     18.0952 -0.4557 7.13221  1.00  0.00      WATR
+ATOM   2335 HT   HOH   608     16.5813 -0.4557 7.13221  1.00  0.00      WATR
+ATOM   2336 OT   HOH   609     17.3383 -3.5048 9.59542  1.00  0.00      WATR
+ATOM   2337 HT   HOH   609     18.0952 -2.9189 9.59542  1.00  0.00      WATR
+ATOM   2338 HT   HOH   609     16.5813 -2.9189 9.59542  1.00  0.00      WATR
+ATOM   2339 OT   HOH   610     14.8751 1.42160 -12.573  1.00  0.00      WATR
+ATOM   2340 HT   HOH   610     15.6320 2.00748 -12.573  1.00  0.00      WATR
+ATOM   2341 HT   HOH   610     14.1181 2.00748 -12.573  1.00  0.00      WATR
+ATOM   2342 OT   HOH   611     17.3383 3.88480 -12.573  1.00  0.00      WATR
+ATOM   2343 HT   HOH   611     18.0952 4.47069 -12.573  1.00  0.00      WATR
+ATOM   2344 HT   HOH   611     16.5813 4.47069 -12.573  1.00  0.00      WATR
+ATOM   2345 OT   HOH   612     17.3383 1.42160 -10.110  1.00  0.00      WATR
+ATOM   2346 HT   HOH   612     18.0952 2.00748 -10.110  1.00  0.00      WATR
+ATOM   2347 HT   HOH   612     16.5813 2.00748 -10.110  1.00  0.00      WATR
+ATOM   2348 OT   HOH   613     14.8751 3.88480 -10.110  1.00  0.00      WATR
+ATOM   2349 HT   HOH   613     15.6320 4.47069 -10.110  1.00  0.00      WATR
+ATOM   2350 HT   HOH   613     14.1181 4.47069 -10.110  1.00  0.00      WATR
+ATOM   2351 OT   HOH   614     14.8751 1.42160 -7.6470  1.00  0.00      WATR
+ATOM   2352 HT   HOH   614     15.6320 2.00748 -7.6470  1.00  0.00      WATR
+ATOM   2353 HT   HOH   614     14.1181 2.00748 -7.6470  1.00  0.00      WATR
+ATOM   2354 OT   HOH   615     17.3383 3.88480 -7.6470  1.00  0.00      WATR
+ATOM   2355 HT   HOH   615     18.0952 4.47069 -7.6470  1.00  0.00      WATR
+ATOM   2356 HT   HOH   615     16.5813 4.47069 -7.6470  1.00  0.00      WATR
+ATOM   2357 OT   HOH   616     17.3383 1.42160 -5.1838  1.00  0.00      WATR
+ATOM   2358 HT   HOH   616     18.0952 2.00748 -5.1838  1.00  0.00      WATR
+ATOM   2359 HT   HOH   616     16.5813 2.00748 -5.1838  1.00  0.00      WATR
+ATOM   2360 OT   HOH   617     17.3383 3.88480 -2.7206  1.00  0.00      WATR
+ATOM   2361 HT   HOH   617     18.0952 4.47069 -2.7206  1.00  0.00      WATR
+ATOM   2362 HT   HOH   617     16.5813 4.47069 -2.7206  1.00  0.00      WATR
+ATOM   2363 OT   HOH   618     17.3383 3.88480 2.20580  1.00  0.00      WATR
+ATOM   2364 HT   HOH   618     18.0952 4.47069 2.20580  1.00  0.00      WATR
+ATOM   2365 HT   HOH   618     16.5813 4.47069 2.20580  1.00  0.00      WATR
+ATOM   2366 OT   HOH   619     17.3383 3.88480 7.13221  1.00  0.00      WATR
+ATOM   2367 HT   HOH   619     18.0952 4.47069 7.13221  1.00  0.00      WATR
+ATOM   2368 HT   HOH   619     16.5813 4.47069 7.13221  1.00  0.00      WATR
+ATOM   2369 OT   HOH   620     17.3383 1.42160 9.59542  1.00  0.00      WATR
+ATOM   2370 HT   HOH   620     18.0952 2.00748 9.59542  1.00  0.00      WATR
+ATOM   2371 HT   HOH   620     16.5813 2.00748 9.59542  1.00  0.00      WATR
+ATOM   2372 OT   HOH   621     14.8751 3.88480 9.59542  1.00  0.00      WATR
+ATOM   2373 HT   HOH   621     15.6320 4.47069 9.59542  1.00  0.00      WATR
+ATOM   2374 HT   HOH   621     14.1181 4.47069 9.59542  1.00  0.00      WATR
+ATOM   2375 OT   HOH   622     14.8751 6.34801 -12.573  1.00  0.00      WATR
+ATOM   2376 HT   HOH   622     15.6320 6.93389 -12.573  1.00  0.00      WATR
+ATOM   2377 HT   HOH   622     14.1181 6.93389 -12.573  1.00  0.00      WATR
+ATOM   2378 OT   HOH   623     17.3383 8.81121 -12.573  1.00  0.00      WATR
+ATOM   2379 HT   HOH   623     18.0952 9.39710 -12.573  1.00  0.00      WATR
+ATOM   2380 HT   HOH   623     16.5813 9.39710 -12.573  1.00  0.00      WATR
+ATOM   2381 OT   HOH   624     17.3383 6.34801 -10.110  1.00  0.00      WATR
+ATOM   2382 HT   HOH   624     18.0952 6.93389 -10.110  1.00  0.00      WATR
+ATOM   2383 HT   HOH   624     16.5813 6.93389 -10.110  1.00  0.00      WATR
+ATOM   2384 OT   HOH   625     14.8751 8.81121 -10.110  1.00  0.00      WATR
+ATOM   2385 HT   HOH   625     15.6320 9.39710 -10.110  1.00  0.00      WATR
+ATOM   2386 HT   HOH   625     14.1181 9.39710 -10.110  1.00  0.00      WATR
+ATOM   2387 OT   HOH   626     14.8751 6.34801 -7.6470  1.00  0.00      WATR
+ATOM   2388 HT   HOH   626     15.6320 6.93389 -7.6470  1.00  0.00      WATR
+ATOM   2389 HT   HOH   626     14.1181 6.93389 -7.6470  1.00  0.00      WATR
+ATOM   2390 OT   HOH   627     17.3383 8.81121 -7.6470  1.00  0.00      WATR
+ATOM   2391 HT   HOH   627     18.0952 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   2392 HT   HOH   627     16.5813 9.39710 -7.6470  1.00  0.00      WATR
+ATOM   2393 OT   HOH   628     17.3383 6.34801 -5.1838  1.00  0.00      WATR
+ATOM   2394 HT   HOH   628     18.0952 6.93389 -5.1838  1.00  0.00      WATR
+ATOM   2395 HT   HOH   628     16.5813 6.93389 -5.1838  1.00  0.00      WATR
+ATOM   2396 OT   HOH   629     14.8751 8.81121 -5.1838  1.00  0.00      WATR
+ATOM   2397 HT   HOH   629     15.6320 9.39710 -5.1838  1.00  0.00      WATR
+ATOM   2398 HT   HOH   629     14.1181 9.39710 -5.1838  1.00  0.00      WATR
+ATOM   2399 OT   HOH   630     14.8751 6.34801 -2.7206  1.00  0.00      WATR
+ATOM   2400 HT   HOH   630     15.6320 6.93389 -2.7206  1.00  0.00      WATR
+ATOM   2401 HT   HOH   630     14.1181 6.93389 -2.7206  1.00  0.00      WATR
+ATOM   2402 OT   HOH   631     17.3383 8.81121 -2.7206  1.00  0.00      WATR
+ATOM   2403 HT   HOH   631     18.0952 9.39710 -2.7206  1.00  0.00      WATR
+ATOM   2404 HT   HOH   631     16.5813 9.39710 -2.7206  1.00  0.00      WATR
+ATOM   2405 OT   HOH   632     17.3383 6.34801 -0.2573  1.00  0.00      WATR
+ATOM   2406 HT   HOH   632     18.0952 6.93389 -0.2573  1.00  0.00      WATR
+ATOM   2407 HT   HOH   632     16.5813 6.93389 -0.2573  1.00  0.00      WATR
+ATOM   2408 OT   HOH   633     14.8751 8.81121 -0.2573  1.00  0.00      WATR
+ATOM   2409 HT   HOH   633     15.6320 9.39710 -0.2573  1.00  0.00      WATR
+ATOM   2410 HT   HOH   633     14.1181 9.39710 -0.2573  1.00  0.00      WATR
+ATOM   2411 OT   HOH   634     17.3383 8.81121 2.20580  1.00  0.00      WATR
+ATOM   2412 HT   HOH   634     18.0952 9.39710 2.20580  1.00  0.00      WATR
+ATOM   2413 HT   HOH   634     16.5813 9.39710 2.20580  1.00  0.00      WATR
+ATOM   2414 OT   HOH   635     17.3383 6.34801 4.66901  1.00  0.00      WATR
+ATOM   2415 HT   HOH   635     18.0952 6.93389 4.66901  1.00  0.00      WATR
+ATOM   2416 HT   HOH   635     16.5813 6.93389 4.66901  1.00  0.00      WATR
+ATOM   2417 OT   HOH   636     14.8751 8.81121 4.66901  1.00  0.00      WATR
+ATOM   2418 HT   HOH   636     15.6320 9.39710 4.66901  1.00  0.00      WATR
+ATOM   2419 HT   HOH   636     14.1181 9.39710 4.66901  1.00  0.00      WATR
+ATOM   2420 OT   HOH   637     14.8751 6.34801 7.13221  1.00  0.00      WATR
+ATOM   2421 HT   HOH   637     15.6320 6.93389 7.13221  1.00  0.00      WATR
+ATOM   2422 HT   HOH   637     14.1181 6.93389 7.13221  1.00  0.00      WATR
+ATOM   2423 OT   HOH   638     17.3383 8.81121 7.13221  1.00  0.00      WATR
+ATOM   2424 HT   HOH   638     18.0952 9.39710 7.13221  1.00  0.00      WATR
+ATOM   2425 HT   HOH   638     16.5813 9.39710 7.13221  1.00  0.00      WATR
+ATOM   2426 OT   HOH   639     17.3383 6.34801 9.59542  1.00  0.00      WATR
+ATOM   2427 HT   HOH   639     18.0952 6.93389 9.59542  1.00  0.00      WATR
+ATOM   2428 HT   HOH   639     16.5813 6.93389 9.59542  1.00  0.00      WATR
+ATOM   2429 OT   HOH   640     14.8751 8.81121 9.59542  1.00  0.00      WATR
+ATOM   2430 HT   HOH   640     15.6320 9.39710 9.59542  1.00  0.00      WATR
+ATOM   2431 HT   HOH   640     14.1181 9.39710 9.59542  1.00  0.00      WATR
+ATOM   2432 OT   HOH   641     14.8751 11.2744 -12.573  1.00  0.00      WATR
+ATOM   2433 HT   HOH   641     15.6320 11.8603 -12.573  1.00  0.00      WATR
+ATOM   2434 HT   HOH   641     14.1181 11.8603 -12.573  1.00  0.00      WATR
+ATOM   2435 OT   HOH   642     17.3383 13.7376 -12.573  1.00  0.00      WATR
+ATOM   2436 HT   HOH   642     18.0952 14.3235 -12.573  1.00  0.00      WATR
+ATOM   2437 HT   HOH   642     16.5813 14.3235 -12.573  1.00  0.00      WATR
+ATOM   2438 OT   HOH   643     17.3383 11.2744 -10.110  1.00  0.00      WATR
+ATOM   2439 HT   HOH   643     18.0952 11.8603 -10.110  1.00  0.00      WATR
+ATOM   2440 HT   HOH   643     16.5813 11.8603 -10.110  1.00  0.00      WATR
+ATOM   2441 OT   HOH   644     14.8751 13.7376 -10.110  1.00  0.00      WATR
+ATOM   2442 HT   HOH   644     15.6320 14.3235 -10.110  1.00  0.00      WATR
+ATOM   2443 HT   HOH   644     14.1181 14.3235 -10.110  1.00  0.00      WATR
+ATOM   2444 OT   HOH   645     14.8751 11.2744 -7.6470  1.00  0.00      WATR
+ATOM   2445 HT   HOH   645     15.6320 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   2446 HT   HOH   645     14.1181 11.8603 -7.6470  1.00  0.00      WATR
+ATOM   2447 OT   HOH   646     17.3383 13.7376 -7.6470  1.00  0.00      WATR
+ATOM   2448 HT   HOH   646     18.0952 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   2449 HT   HOH   646     16.5813 14.3235 -7.6470  1.00  0.00      WATR
+ATOM   2450 OT   HOH   647     17.3383 11.2744 -5.1838  1.00  0.00      WATR
+ATOM   2451 HT   HOH   647     18.0952 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   2452 HT   HOH   647     16.5813 11.8603 -5.1838  1.00  0.00      WATR
+ATOM   2453 OT   HOH   648     14.8751 13.7376 -5.1838  1.00  0.00      WATR
+ATOM   2454 HT   HOH   648     15.6320 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   2455 HT   HOH   648     14.1181 14.3235 -5.1838  1.00  0.00      WATR
+ATOM   2456 OT   HOH   649     14.8751 11.2744 -2.7206  1.00  0.00      WATR
+ATOM   2457 HT   HOH   649     15.6320 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   2458 HT   HOH   649     14.1181 11.8603 -2.7206  1.00  0.00      WATR
+ATOM   2459 OT   HOH   650     17.3383 13.7376 -2.7206  1.00  0.00      WATR
+ATOM   2460 HT   HOH   650     18.0952 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   2461 HT   HOH   650     16.5813 14.3235 -2.7206  1.00  0.00      WATR
+ATOM   2462 OT   HOH   651     17.3383 11.2744 -0.2573  1.00  0.00      WATR
+ATOM   2463 HT   HOH   651     18.0952 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   2464 HT   HOH   651     16.5813 11.8603 -0.2573  1.00  0.00      WATR
+ATOM   2465 OT   HOH   652     14.8751 13.7376 -0.2573  1.00  0.00      WATR
+ATOM   2466 HT   HOH   652     15.6320 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   2467 HT   HOH   652     14.1181 14.3235 -0.2573  1.00  0.00      WATR
+ATOM   2468 OT   HOH   653     14.8751 11.2744 2.20580  1.00  0.00      WATR
+ATOM   2469 HT   HOH   653     15.6320 11.8603 2.20580  1.00  0.00      WATR
+ATOM   2470 HT   HOH   653     14.1181 11.8603 2.20580  1.00  0.00      WATR
+ATOM   2471 OT   HOH   654     17.3383 13.7376 2.20580  1.00  0.00      WATR
+ATOM   2472 HT   HOH   654     18.0952 14.3235 2.20580  1.00  0.00      WATR
+ATOM   2473 HT   HOH   654     16.5813 14.3235 2.20580  1.00  0.00      WATR
+ATOM   2474 OT   HOH   655     17.3383 11.2744 4.66901  1.00  0.00      WATR
+ATOM   2475 HT   HOH   655     18.0952 11.8603 4.66901  1.00  0.00      WATR
+ATOM   2476 HT   HOH   655     16.5813 11.8603 4.66901  1.00  0.00      WATR
+ATOM   2477 OT   HOH   656     14.8751 13.7376 4.66901  1.00  0.00      WATR
+ATOM   2478 HT   HOH   656     15.6320 14.3235 4.66901  1.00  0.00      WATR
+ATOM   2479 HT   HOH   656     14.1181 14.3235 4.66901  1.00  0.00      WATR
+ATOM   2480 OT   HOH   657     14.8751 11.2744 7.13221  1.00  0.00      WATR
+ATOM   2481 HT   HOH   657     15.6320 11.8603 7.13221  1.00  0.00      WATR
+ATOM   2482 HT   HOH   657     14.1181 11.8603 7.13221  1.00  0.00      WATR
+ATOM   2483 OT   HOH   658     17.3383 13.7376 7.13221  1.00  0.00      WATR
+ATOM   2484 HT   HOH   658     18.0952 14.3235 7.13221  1.00  0.00      WATR
+ATOM   2485 HT   HOH   658     16.5813 14.3235 7.13221  1.00  0.00      WATR
+ATOM   2486 OT   HOH   659     17.3383 11.2744 9.59542  1.00  0.00      WATR
+ATOM   2487 HT   HOH   659     18.0952 11.8603 9.59542  1.00  0.00      WATR
+ATOM   2488 HT   HOH   659     16.5813 11.8603 9.59542  1.00  0.00      WATR
+ATOM   2489 OT   HOH   660     14.8751 13.7376 9.59542  1.00  0.00      WATR
+ATOM   2490 HT   HOH   660     15.6320 14.3235 9.59542  1.00  0.00      WATR
+ATOM   2491 HT   HOH   660     14.1181 14.3235 9.59542  1.00  0.00      WATR
+ATOM   2492 OT   HOH   661     19.8015 -13.357 -12.573  1.00  0.00      WATR
+ATOM   2493 HT   HOH   661     20.5584 -12.771 -12.573  1.00  0.00      WATR
+ATOM   2494 HT   HOH   661     19.0445 -12.771 -12.573  1.00  0.00      WATR
+ATOM   2495 OT   HOH   662     22.2647 -10.894 -12.573  1.00  0.00      WATR
+ATOM   2496 HT   HOH   662     23.0216 -10.308 -12.573  1.00  0.00      WATR
+ATOM   2497 HT   HOH   662     21.5077 -10.308 -12.573  1.00  0.00      WATR
 ATOM   2498 OT   HOH   663     22.2647 -13.357 -10.110  1.00  0.00      WATR
 ATOM   2499 HT   HOH   663     23.0216 -12.771 -10.110  1.00  0.00      WATR
 ATOM   2500 HT   HOH   663     21.5077 -12.771 -10.110  1.00  0.00      WATR
diff --git a/tools/ch2lmp/example-cmap/1gb1_ctrl.psf b/tools/ch2lmp/example-cmap/1gb1_ctrl.psf
index 2f37644bc8..fbceeb22a6 100644
--- a/tools/ch2lmp/example-cmap/1gb1_ctrl.psf
+++ b/tools/ch2lmp/example-cmap/1gb1_ctrl.psf
@@ -2,7 +2,7 @@ PSF
 
        2 !NTITLE
  REMARKS CONTROL PSF 1gb1_ctrl.psf
- REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct  5 18:08:54 EDT 2016
+ REMARKS CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:50:21 EST 2018
 
     2833 !NATOM
        1 PROA 1    MET  N    NH3   -3.00000000e-01 14.0070           0
@@ -890,1618 +890,1618 @@ PSF
      883 WATR 10   HOH  OT     85  -8.34000000e-01 15.9994           0
      884 WATR 10   HOH  HT     84   4.17000000e-01   1.008           0
      885 WATR 10   HOH  HT     84   4.17000000e-01   1.008           0
-     886 WATR 11   HOH  OT     85  -8.34000000e-01 15.9994           0
-     887 WATR 11   HOH  HT     84   4.17000000e-01   1.008           0
+     886 SALT 1    ION  SOD    87   1.00000000e+00 22.9897           0
+     887 WATR 11   HOH  OT     85  -8.34000000e-01 15.9994           0
      888 WATR 11   HOH  HT     84   4.17000000e-01   1.008           0
-     889 WATR 12   HOH  OT     85  -8.34000000e-01 15.9994           0
-     890 WATR 12   HOH  HT     84   4.17000000e-01   1.008           0
+     889 WATR 11   HOH  HT     84   4.17000000e-01   1.008           0
+     890 WATR 12   HOH  OT     85  -8.34000000e-01 15.9994           0
      891 WATR 12   HOH  HT     84   4.17000000e-01   1.008           0
-     892 WATR 13   HOH  OT     85  -8.34000000e-01 15.9994           0
-     893 WATR 13   HOH  HT     84   4.17000000e-01   1.008           0
+     892 WATR 12   HOH  HT     84   4.17000000e-01   1.008           0
+     893 WATR 13   HOH  OT     85  -8.34000000e-01 15.9994           0
      894 WATR 13   HOH  HT     84   4.17000000e-01   1.008           0
-     895 WATR 14   HOH  OT     85  -8.34000000e-01 15.9994           0
-     896 WATR 14   HOH  HT     84   4.17000000e-01   1.008           0
+     895 WATR 13   HOH  HT     84   4.17000000e-01   1.008           0
+     896 WATR 14   HOH  OT     85  -8.34000000e-01 15.9994           0
      897 WATR 14   HOH  HT     84   4.17000000e-01   1.008           0
-     898 WATR 15   HOH  OT     85  -8.34000000e-01 15.9994           0
-     899 WATR 15   HOH  HT     84   4.17000000e-01   1.008           0
+     898 WATR 14   HOH  HT     84   4.17000000e-01   1.008           0
+     899 WATR 15   HOH  OT     85  -8.34000000e-01 15.9994           0
      900 WATR 15   HOH  HT     84   4.17000000e-01   1.008           0
-     901 WATR 16   HOH  OT     85  -8.34000000e-01 15.9994           0
-     902 WATR 16   HOH  HT     84   4.17000000e-01   1.008           0
+     901 WATR 15   HOH  HT     84   4.17000000e-01   1.008           0
+     902 WATR 16   HOH  OT     85  -8.34000000e-01 15.9994           0
      903 WATR 16   HOH  HT     84   4.17000000e-01   1.008           0
-     904 WATR 17   HOH  OT     85  -8.34000000e-01 15.9994           0
-     905 WATR 17   HOH  HT     84   4.17000000e-01   1.008           0
+     904 WATR 16   HOH  HT     84   4.17000000e-01   1.008           0
+     905 WATR 17   HOH  OT     85  -8.34000000e-01 15.9994           0
      906 WATR 17   HOH  HT     84   4.17000000e-01   1.008           0
-     907 WATR 18   HOH  OT     85  -8.34000000e-01 15.9994           0
-     908 WATR 18   HOH  HT     84   4.17000000e-01   1.008           0
+     907 WATR 17   HOH  HT     84   4.17000000e-01   1.008           0
+     908 WATR 18   HOH  OT     85  -8.34000000e-01 15.9994           0
      909 WATR 18   HOH  HT     84   4.17000000e-01   1.008           0
-     910 WATR 19   HOH  OT     85  -8.34000000e-01 15.9994           0
-     911 WATR 19   HOH  HT     84   4.17000000e-01   1.008           0
+     910 WATR 18   HOH  HT     84   4.17000000e-01   1.008           0
+     911 WATR 19   HOH  OT     85  -8.34000000e-01 15.9994           0
      912 WATR 19   HOH  HT     84   4.17000000e-01   1.008           0
-     913 WATR 20   HOH  OT     85  -8.34000000e-01 15.9994           0
-     914 WATR 20   HOH  HT     84   4.17000000e-01   1.008           0
+     913 WATR 19   HOH  HT     84   4.17000000e-01   1.008           0
+     914 WATR 20   HOH  OT     85  -8.34000000e-01 15.9994           0
      915 WATR 20   HOH  HT     84   4.17000000e-01   1.008           0
-     916 WATR 21   HOH  OT     85  -8.34000000e-01 15.9994           0
-     917 WATR 21   HOH  HT     84   4.17000000e-01   1.008           0
+     916 WATR 20   HOH  HT     84   4.17000000e-01   1.008           0
+     917 WATR 21   HOH  OT     85  -8.34000000e-01 15.9994           0
      918 WATR 21   HOH  HT     84   4.17000000e-01   1.008           0
-     919 WATR 22   HOH  OT     85  -8.34000000e-01 15.9994           0
-     920 WATR 22   HOH  HT     84   4.17000000e-01   1.008           0
+     919 WATR 21   HOH  HT     84   4.17000000e-01   1.008           0
+     920 WATR 22   HOH  OT     85  -8.34000000e-01 15.9994           0
      921 WATR 22   HOH  HT     84   4.17000000e-01   1.008           0
-     922 WATR 23   HOH  OT     85  -8.34000000e-01 15.9994           0
-     923 WATR 23   HOH  HT     84   4.17000000e-01   1.008           0
+     922 WATR 22   HOH  HT     84   4.17000000e-01   1.008           0
+     923 WATR 23   HOH  OT     85  -8.34000000e-01 15.9994           0
      924 WATR 23   HOH  HT     84   4.17000000e-01   1.008           0
-     925 WATR 24   HOH  OT     85  -8.34000000e-01 15.9994           0
-     926 WATR 24   HOH  HT     84   4.17000000e-01   1.008           0
+     925 WATR 23   HOH  HT     84   4.17000000e-01   1.008           0
+     926 WATR 24   HOH  OT     85  -8.34000000e-01 15.9994           0
      927 WATR 24   HOH  HT     84   4.17000000e-01   1.008           0
-     928 WATR 25   HOH  OT     85  -8.34000000e-01 15.9994           0
-     929 WATR 25   HOH  HT     84   4.17000000e-01   1.008           0
+     928 WATR 24   HOH  HT     84   4.17000000e-01   1.008           0
+     929 WATR 25   HOH  OT     85  -8.34000000e-01 15.9994           0
      930 WATR 25   HOH  HT     84   4.17000000e-01   1.008           0
-     931 WATR 26   HOH  OT     85  -8.34000000e-01 15.9994           0
-     932 WATR 26   HOH  HT     84   4.17000000e-01   1.008           0
+     931 WATR 25   HOH  HT     84   4.17000000e-01   1.008           0
+     932 WATR 26   HOH  OT     85  -8.34000000e-01 15.9994           0
      933 WATR 26   HOH  HT     84   4.17000000e-01   1.008           0
-     934 WATR 27   HOH  OT     85  -8.34000000e-01 15.9994           0
-     935 WATR 27   HOH  HT     84   4.17000000e-01   1.008           0
+     934 WATR 26   HOH  HT     84   4.17000000e-01   1.008           0
+     935 WATR 27   HOH  OT     85  -8.34000000e-01 15.9994           0
      936 WATR 27   HOH  HT     84   4.17000000e-01   1.008           0
-     937 WATR 28   HOH  OT     85  -8.34000000e-01 15.9994           0
-     938 WATR 28   HOH  HT     84   4.17000000e-01   1.008           0
+     937 WATR 27   HOH  HT     84   4.17000000e-01   1.008           0
+     938 WATR 28   HOH  OT     85  -8.34000000e-01 15.9994           0
      939 WATR 28   HOH  HT     84   4.17000000e-01   1.008           0
-     940 WATR 29   HOH  OT     85  -8.34000000e-01 15.9994           0
-     941 WATR 29   HOH  HT     84   4.17000000e-01   1.008           0
+     940 WATR 28   HOH  HT     84   4.17000000e-01   1.008           0
+     941 WATR 29   HOH  OT     85  -8.34000000e-01 15.9994           0
      942 WATR 29   HOH  HT     84   4.17000000e-01   1.008           0
-     943 WATR 30   HOH  OT     85  -8.34000000e-01 15.9994           0
-     944 WATR 30   HOH  HT     84   4.17000000e-01   1.008           0
+     943 WATR 29   HOH  HT     84   4.17000000e-01   1.008           0
+     944 WATR 30   HOH  OT     85  -8.34000000e-01 15.9994           0
      945 WATR 30   HOH  HT     84   4.17000000e-01   1.008           0
-     946 WATR 31   HOH  OT     85  -8.34000000e-01 15.9994           0
-     947 WATR 31   HOH  HT     84   4.17000000e-01   1.008           0
+     946 WATR 30   HOH  HT     84   4.17000000e-01   1.008           0
+     947 WATR 31   HOH  OT     85  -8.34000000e-01 15.9994           0
      948 WATR 31   HOH  HT     84   4.17000000e-01   1.008           0
-     949 WATR 32   HOH  OT     85  -8.34000000e-01 15.9994           0
-     950 WATR 32   HOH  HT     84   4.17000000e-01   1.008           0
+     949 WATR 31   HOH  HT     84   4.17000000e-01   1.008           0
+     950 WATR 32   HOH  OT     85  -8.34000000e-01 15.9994           0
      951 WATR 32   HOH  HT     84   4.17000000e-01   1.008           0
-     952 WATR 33   HOH  OT     85  -8.34000000e-01 15.9994           0
-     953 WATR 33   HOH  HT     84   4.17000000e-01   1.008           0
+     952 WATR 32   HOH  HT     84   4.17000000e-01   1.008           0
+     953 WATR 33   HOH  OT     85  -8.34000000e-01 15.9994           0
      954 WATR 33   HOH  HT     84   4.17000000e-01   1.008           0
-     955 WATR 34   HOH  OT     85  -8.34000000e-01 15.9994           0
-     956 WATR 34   HOH  HT     84   4.17000000e-01   1.008           0
+     955 WATR 33   HOH  HT     84   4.17000000e-01   1.008           0
+     956 WATR 34   HOH  OT     85  -8.34000000e-01 15.9994           0
      957 WATR 34   HOH  HT     84   4.17000000e-01   1.008           0
-     958 WATR 35   HOH  OT     85  -8.34000000e-01 15.9994           0
-     959 WATR 35   HOH  HT     84   4.17000000e-01   1.008           0
+     958 WATR 34   HOH  HT     84   4.17000000e-01   1.008           0
+     959 WATR 35   HOH  OT     85  -8.34000000e-01 15.9994           0
      960 WATR 35   HOH  HT     84   4.17000000e-01   1.008           0
-     961 WATR 36   HOH  OT     85  -8.34000000e-01 15.9994           0
-     962 WATR 36   HOH  HT     84   4.17000000e-01   1.008           0
+     961 WATR 35   HOH  HT     84   4.17000000e-01   1.008           0
+     962 WATR 36   HOH  OT     85  -8.34000000e-01 15.9994           0
      963 WATR 36   HOH  HT     84   4.17000000e-01   1.008           0
-     964 WATR 37   HOH  OT     85  -8.34000000e-01 15.9994           0
-     965 WATR 37   HOH  HT     84   4.17000000e-01   1.008           0
+     964 WATR 36   HOH  HT     84   4.17000000e-01   1.008           0
+     965 WATR 37   HOH  OT     85  -8.34000000e-01 15.9994           0
      966 WATR 37   HOH  HT     84   4.17000000e-01   1.008           0
-     967 WATR 38   HOH  OT     85  -8.34000000e-01 15.9994           0
-     968 WATR 38   HOH  HT     84   4.17000000e-01   1.008           0
+     967 WATR 37   HOH  HT     84   4.17000000e-01   1.008           0
+     968 WATR 38   HOH  OT     85  -8.34000000e-01 15.9994           0
      969 WATR 38   HOH  HT     84   4.17000000e-01   1.008           0
-     970 WATR 39   HOH  OT     85  -8.34000000e-01 15.9994           0
-     971 WATR 39   HOH  HT     84   4.17000000e-01   1.008           0
+     970 WATR 38   HOH  HT     84   4.17000000e-01   1.008           0
+     971 WATR 39   HOH  OT     85  -8.34000000e-01 15.9994           0
      972 WATR 39   HOH  HT     84   4.17000000e-01   1.008           0
-     973 WATR 40   HOH  OT     85  -8.34000000e-01 15.9994           0
-     974 WATR 40   HOH  HT     84   4.17000000e-01   1.008           0
+     973 WATR 39   HOH  HT     84   4.17000000e-01   1.008           0
+     974 WATR 40   HOH  OT     85  -8.34000000e-01 15.9994           0
      975 WATR 40   HOH  HT     84   4.17000000e-01   1.008           0
-     976 WATR 41   HOH  OT     85  -8.34000000e-01 15.9994           0
-     977 WATR 41   HOH  HT     84   4.17000000e-01   1.008           0
+     976 WATR 40   HOH  HT     84   4.17000000e-01   1.008           0
+     977 WATR 41   HOH  OT     85  -8.34000000e-01 15.9994           0
      978 WATR 41   HOH  HT     84   4.17000000e-01   1.008           0
-     979 WATR 42   HOH  OT     85  -8.34000000e-01 15.9994           0
-     980 WATR 42   HOH  HT     84   4.17000000e-01   1.008           0
+     979 WATR 41   HOH  HT     84   4.17000000e-01   1.008           0
+     980 WATR 42   HOH  OT     85  -8.34000000e-01 15.9994           0
      981 WATR 42   HOH  HT     84   4.17000000e-01   1.008           0
-     982 WATR 43   HOH  OT     85  -8.34000000e-01 15.9994           0
-     983 WATR 43   HOH  HT     84   4.17000000e-01   1.008           0
+     982 WATR 42   HOH  HT     84   4.17000000e-01   1.008           0
+     983 WATR 43   HOH  OT     85  -8.34000000e-01 15.9994           0
      984 WATR 43   HOH  HT     84   4.17000000e-01   1.008           0
-     985 WATR 44   HOH  OT     85  -8.34000000e-01 15.9994           0
-     986 WATR 44   HOH  HT     84   4.17000000e-01   1.008           0
+     985 WATR 43   HOH  HT     84   4.17000000e-01   1.008           0
+     986 WATR 44   HOH  OT     85  -8.34000000e-01 15.9994           0
      987 WATR 44   HOH  HT     84   4.17000000e-01   1.008           0
-     988 WATR 45   HOH  OT     85  -8.34000000e-01 15.9994           0
-     989 WATR 45   HOH  HT     84   4.17000000e-01   1.008           0
+     988 WATR 44   HOH  HT     84   4.17000000e-01   1.008           0
+     989 WATR 45   HOH  OT     85  -8.34000000e-01 15.9994           0
      990 WATR 45   HOH  HT     84   4.17000000e-01   1.008           0
-     991 WATR 46   HOH  OT     85  -8.34000000e-01 15.9994           0
-     992 WATR 46   HOH  HT     84   4.17000000e-01   1.008           0
+     991 WATR 45   HOH  HT     84   4.17000000e-01   1.008           0
+     992 WATR 46   HOH  OT     85  -8.34000000e-01 15.9994           0
      993 WATR 46   HOH  HT     84   4.17000000e-01   1.008           0
-     994 WATR 47   HOH  OT     85  -8.34000000e-01 15.9994           0
-     995 WATR 47   HOH  HT     84   4.17000000e-01   1.008           0
-     996 WATR 47   HOH  HT     84   4.17000000e-01   1.008           0
-     997 WATR 48   HOH  OT     85  -8.34000000e-01 15.9994           0
-     998 WATR 48   HOH  HT     84   4.17000000e-01   1.008           0
-     999 WATR 48   HOH  HT     84   4.17000000e-01   1.008           0
-    1000 WATR 49   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1001 WATR 49   HOH  HT     84   4.17000000e-01   1.008           0
-    1002 WATR 49   HOH  HT     84   4.17000000e-01   1.008           0
-    1003 WATR 50   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1004 WATR 50   HOH  HT     84   4.17000000e-01   1.008           0
-    1005 WATR 50   HOH  HT     84   4.17000000e-01   1.008           0
-    1006 WATR 51   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1007 WATR 51   HOH  HT     84   4.17000000e-01   1.008           0
-    1008 WATR 51   HOH  HT     84   4.17000000e-01   1.008           0
-    1009 WATR 52   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1010 WATR 52   HOH  HT     84   4.17000000e-01   1.008           0
-    1011 WATR 52   HOH  HT     84   4.17000000e-01   1.008           0
-    1012 WATR 53   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1013 WATR 53   HOH  HT     84   4.17000000e-01   1.008           0
-    1014 WATR 53   HOH  HT     84   4.17000000e-01   1.008           0
-    1015 WATR 54   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1016 WATR 54   HOH  HT     84   4.17000000e-01   1.008           0
-    1017 WATR 54   HOH  HT     84   4.17000000e-01   1.008           0
-    1018 WATR 55   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1019 WATR 55   HOH  HT     84   4.17000000e-01   1.008           0
-    1020 WATR 55   HOH  HT     84   4.17000000e-01   1.008           0
-    1021 WATR 56   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1022 WATR 56   HOH  HT     84   4.17000000e-01   1.008           0
-    1023 WATR 56   HOH  HT     84   4.17000000e-01   1.008           0
-    1024 WATR 57   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1025 WATR 57   HOH  HT     84   4.17000000e-01   1.008           0
-    1026 WATR 57   HOH  HT     84   4.17000000e-01   1.008           0
-    1027 WATR 58   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1028 WATR 58   HOH  HT     84   4.17000000e-01   1.008           0
-    1029 WATR 58   HOH  HT     84   4.17000000e-01   1.008           0
-    1030 WATR 59   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1031 WATR 59   HOH  HT     84   4.17000000e-01   1.008           0
-    1032 WATR 59   HOH  HT     84   4.17000000e-01   1.008           0
-    1033 WATR 60   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1034 WATR 60   HOH  HT     84   4.17000000e-01   1.008           0
-    1035 WATR 60   HOH  HT     84   4.17000000e-01   1.008           0
-    1036 WATR 61   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1037 WATR 61   HOH  HT     84   4.17000000e-01   1.008           0
-    1038 WATR 61   HOH  HT     84   4.17000000e-01   1.008           0
-    1039 WATR 62   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1040 WATR 62   HOH  HT     84   4.17000000e-01   1.008           0
-    1041 WATR 62   HOH  HT     84   4.17000000e-01   1.008           0
-    1042 WATR 63   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1043 WATR 63   HOH  HT     84   4.17000000e-01   1.008           0
-    1044 WATR 63   HOH  HT     84   4.17000000e-01   1.008           0
-    1045 WATR 64   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1046 WATR 64   HOH  HT     84   4.17000000e-01   1.008           0
-    1047 WATR 64   HOH  HT     84   4.17000000e-01   1.008           0
-    1048 WATR 65   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1049 WATR 65   HOH  HT     84   4.17000000e-01   1.008           0
-    1050 WATR 65   HOH  HT     84   4.17000000e-01   1.008           0
-    1051 WATR 66   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1052 WATR 66   HOH  HT     84   4.17000000e-01   1.008           0
-    1053 WATR 66   HOH  HT     84   4.17000000e-01   1.008           0
-    1054 WATR 67   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1055 WATR 67   HOH  HT     84   4.17000000e-01   1.008           0
-    1056 WATR 67   HOH  HT     84   4.17000000e-01   1.008           0
-    1057 WATR 68   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1058 WATR 68   HOH  HT     84   4.17000000e-01   1.008           0
-    1059 WATR 68   HOH  HT     84   4.17000000e-01   1.008           0
-    1060 WATR 69   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1061 WATR 69   HOH  HT     84   4.17000000e-01   1.008           0
-    1062 WATR 69   HOH  HT     84   4.17000000e-01   1.008           0
-    1063 WATR 70   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1064 WATR 70   HOH  HT     84   4.17000000e-01   1.008           0
-    1065 WATR 70   HOH  HT     84   4.17000000e-01   1.008           0
-    1066 WATR 71   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1067 WATR 71   HOH  HT     84   4.17000000e-01   1.008           0
-    1068 WATR 71   HOH  HT     84   4.17000000e-01   1.008           0
-    1069 WATR 72   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1070 WATR 72   HOH  HT     84   4.17000000e-01   1.008           0
-    1071 WATR 72   HOH  HT     84   4.17000000e-01   1.008           0
-    1072 WATR 73   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1073 WATR 73   HOH  HT     84   4.17000000e-01   1.008           0
-    1074 WATR 73   HOH  HT     84   4.17000000e-01   1.008           0
-    1075 WATR 74   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1076 WATR 74   HOH  HT     84   4.17000000e-01   1.008           0
-    1077 WATR 74   HOH  HT     84   4.17000000e-01   1.008           0
-    1078 WATR 75   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1079 WATR 75   HOH  HT     84   4.17000000e-01   1.008           0
-    1080 WATR 75   HOH  HT     84   4.17000000e-01   1.008           0
-    1081 WATR 76   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1082 WATR 76   HOH  HT     84   4.17000000e-01   1.008           0
-    1083 WATR 76   HOH  HT     84   4.17000000e-01   1.008           0
-    1084 WATR 77   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1085 WATR 77   HOH  HT     84   4.17000000e-01   1.008           0
-    1086 WATR 77   HOH  HT     84   4.17000000e-01   1.008           0
-    1087 WATR 78   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1088 WATR 78   HOH  HT     84   4.17000000e-01   1.008           0
-    1089 WATR 78   HOH  HT     84   4.17000000e-01   1.008           0
-    1090 WATR 79   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1091 WATR 79   HOH  HT     84   4.17000000e-01   1.008           0
-    1092 WATR 79   HOH  HT     84   4.17000000e-01   1.008           0
-    1093 WATR 80   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1094 WATR 80   HOH  HT     84   4.17000000e-01   1.008           0
-    1095 WATR 80   HOH  HT     84   4.17000000e-01   1.008           0
-    1096 WATR 81   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1097 WATR 81   HOH  HT     84   4.17000000e-01   1.008           0
-    1098 WATR 81   HOH  HT     84   4.17000000e-01   1.008           0
-    1099 WATR 82   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1100 WATR 82   HOH  HT     84   4.17000000e-01   1.008           0
-    1101 WATR 82   HOH  HT     84   4.17000000e-01   1.008           0
-    1102 WATR 83   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1103 WATR 83   HOH  HT     84   4.17000000e-01   1.008           0
-    1104 WATR 83   HOH  HT     84   4.17000000e-01   1.008           0
-    1105 WATR 84   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1106 WATR 84   HOH  HT     84   4.17000000e-01   1.008           0
-    1107 WATR 84   HOH  HT     84   4.17000000e-01   1.008           0
-    1108 WATR 85   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1109 WATR 85   HOH  HT     84   4.17000000e-01   1.008           0
-    1110 WATR 85   HOH  HT     84   4.17000000e-01   1.008           0
-    1111 WATR 86   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1112 WATR 86   HOH  HT     84   4.17000000e-01   1.008           0
-    1113 WATR 86   HOH  HT     84   4.17000000e-01   1.008           0
-    1114 WATR 87   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1115 WATR 87   HOH  HT     84   4.17000000e-01   1.008           0
-    1116 WATR 87   HOH  HT     84   4.17000000e-01   1.008           0
-    1117 WATR 88   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1118 WATR 88   HOH  HT     84   4.17000000e-01   1.008           0
-    1119 WATR 88   HOH  HT     84   4.17000000e-01   1.008           0
-    1120 WATR 89   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1121 WATR 89   HOH  HT     84   4.17000000e-01   1.008           0
-    1122 WATR 89   HOH  HT     84   4.17000000e-01   1.008           0
-    1123 WATR 90   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1124 WATR 90   HOH  HT     84   4.17000000e-01   1.008           0
-    1125 WATR 90   HOH  HT     84   4.17000000e-01   1.008           0
-    1126 WATR 91   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1127 WATR 91   HOH  HT     84   4.17000000e-01   1.008           0
-    1128 WATR 91   HOH  HT     84   4.17000000e-01   1.008           0
-    1129 WATR 92   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1130 WATR 92   HOH  HT     84   4.17000000e-01   1.008           0
-    1131 WATR 92   HOH  HT     84   4.17000000e-01   1.008           0
-    1132 WATR 93   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1133 WATR 93   HOH  HT     84   4.17000000e-01   1.008           0
-    1134 WATR 93   HOH  HT     84   4.17000000e-01   1.008           0
-    1135 WATR 94   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1136 WATR 94   HOH  HT     84   4.17000000e-01   1.008           0
-    1137 WATR 94   HOH  HT     84   4.17000000e-01   1.008           0
-    1138 WATR 95   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1139 WATR 95   HOH  HT     84   4.17000000e-01   1.008           0
-    1140 WATR 95   HOH  HT     84   4.17000000e-01   1.008           0
-    1141 WATR 96   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1142 WATR 96   HOH  HT     84   4.17000000e-01   1.008           0
-    1143 WATR 96   HOH  HT     84   4.17000000e-01   1.008           0
-    1144 WATR 97   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1145 WATR 97   HOH  HT     84   4.17000000e-01   1.008           0
-    1146 WATR 97   HOH  HT     84   4.17000000e-01   1.008           0
-    1147 WATR 98   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1148 WATR 98   HOH  HT     84   4.17000000e-01   1.008           0
-    1149 WATR 98   HOH  HT     84   4.17000000e-01   1.008           0
-    1150 WATR 99   HOH  OT     85  -8.34000000e-01 15.9994           0
-    1151 WATR 99   HOH  HT     84   4.17000000e-01   1.008           0
-    1152 WATR 99   HOH  HT     84   4.17000000e-01   1.008           0
-    1153 WATR 100  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1154 WATR 100  HOH  HT     84   4.17000000e-01   1.008           0
-    1155 WATR 100  HOH  HT     84   4.17000000e-01   1.008           0
-    1156 WATR 101  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1157 WATR 101  HOH  HT     84   4.17000000e-01   1.008           0
-    1158 WATR 101  HOH  HT     84   4.17000000e-01   1.008           0
-    1159 WATR 102  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1160 WATR 102  HOH  HT     84   4.17000000e-01   1.008           0
-    1161 WATR 102  HOH  HT     84   4.17000000e-01   1.008           0
-    1162 WATR 103  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1163 WATR 103  HOH  HT     84   4.17000000e-01   1.008           0
-    1164 WATR 103  HOH  HT     84   4.17000000e-01   1.008           0
-    1165 WATR 104  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1166 WATR 104  HOH  HT     84   4.17000000e-01   1.008           0
-    1167 WATR 104  HOH  HT     84   4.17000000e-01   1.008           0
-    1168 WATR 105  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1169 WATR 105  HOH  HT     84   4.17000000e-01   1.008           0
-    1170 WATR 105  HOH  HT     84   4.17000000e-01   1.008           0
-    1171 WATR 106  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1172 WATR 106  HOH  HT     84   4.17000000e-01   1.008           0
-    1173 WATR 106  HOH  HT     84   4.17000000e-01   1.008           0
-    1174 WATR 107  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1175 WATR 107  HOH  HT     84   4.17000000e-01   1.008           0
-    1176 WATR 107  HOH  HT     84   4.17000000e-01   1.008           0
-    1177 WATR 108  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1178 WATR 108  HOH  HT     84   4.17000000e-01   1.008           0
-    1179 WATR 108  HOH  HT     84   4.17000000e-01   1.008           0
-    1180 WATR 109  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1181 WATR 109  HOH  HT     84   4.17000000e-01   1.008           0
-    1182 WATR 109  HOH  HT     84   4.17000000e-01   1.008           0
-    1183 WATR 110  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1184 WATR 110  HOH  HT     84   4.17000000e-01   1.008           0
-    1185 WATR 110  HOH  HT     84   4.17000000e-01   1.008           0
-    1186 WATR 111  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1187 WATR 111  HOH  HT     84   4.17000000e-01   1.008           0
-    1188 WATR 111  HOH  HT     84   4.17000000e-01   1.008           0
-    1189 WATR 112  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1190 WATR 112  HOH  HT     84   4.17000000e-01   1.008           0
-    1191 WATR 112  HOH  HT     84   4.17000000e-01   1.008           0
-    1192 WATR 113  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1193 WATR 113  HOH  HT     84   4.17000000e-01   1.008           0
-    1194 WATR 113  HOH  HT     84   4.17000000e-01   1.008           0
-    1195 WATR 114  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1196 WATR 114  HOH  HT     84   4.17000000e-01   1.008           0
-    1197 WATR 114  HOH  HT     84   4.17000000e-01   1.008           0
-    1198 WATR 115  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1199 WATR 115  HOH  HT     84   4.17000000e-01   1.008           0
-    1200 WATR 115  HOH  HT     84   4.17000000e-01   1.008           0
-    1201 WATR 116  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1202 WATR 116  HOH  HT     84   4.17000000e-01   1.008           0
-    1203 WATR 116  HOH  HT     84   4.17000000e-01   1.008           0
-    1204 WATR 117  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1205 WATR 117  HOH  HT     84   4.17000000e-01   1.008           0
-    1206 WATR 117  HOH  HT     84   4.17000000e-01   1.008           0
-    1207 WATR 118  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1208 WATR 118  HOH  HT     84   4.17000000e-01   1.008           0
-    1209 WATR 118  HOH  HT     84   4.17000000e-01   1.008           0
-    1210 WATR 119  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1211 WATR 119  HOH  HT     84   4.17000000e-01   1.008           0
-    1212 WATR 119  HOH  HT     84   4.17000000e-01   1.008           0
-    1213 WATR 120  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1214 WATR 120  HOH  HT     84   4.17000000e-01   1.008           0
-    1215 WATR 120  HOH  HT     84   4.17000000e-01   1.008           0
-    1216 WATR 121  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1217 WATR 121  HOH  HT     84   4.17000000e-01   1.008           0
-    1218 WATR 121  HOH  HT     84   4.17000000e-01   1.008           0
-    1219 WATR 122  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1220 WATR 122  HOH  HT     84   4.17000000e-01   1.008           0
-    1221 WATR 122  HOH  HT     84   4.17000000e-01   1.008           0
-    1222 WATR 123  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1223 WATR 123  HOH  HT     84   4.17000000e-01   1.008           0
-    1224 WATR 123  HOH  HT     84   4.17000000e-01   1.008           0
-    1225 WATR 124  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1226 WATR 124  HOH  HT     84   4.17000000e-01   1.008           0
-    1227 WATR 124  HOH  HT     84   4.17000000e-01   1.008           0
-    1228 WATR 125  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1229 WATR 125  HOH  HT     84   4.17000000e-01   1.008           0
-    1230 WATR 125  HOH  HT     84   4.17000000e-01   1.008           0
-    1231 WATR 126  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1232 WATR 126  HOH  HT     84   4.17000000e-01   1.008           0
-    1233 WATR 126  HOH  HT     84   4.17000000e-01   1.008           0
-    1234 WATR 127  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1235 WATR 127  HOH  HT     84   4.17000000e-01   1.008           0
-    1236 WATR 127  HOH  HT     84   4.17000000e-01   1.008           0
-    1237 WATR 128  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1238 WATR 128  HOH  HT     84   4.17000000e-01   1.008           0
-    1239 WATR 128  HOH  HT     84   4.17000000e-01   1.008           0
-    1240 WATR 129  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1241 WATR 129  HOH  HT     84   4.17000000e-01   1.008           0
-    1242 WATR 129  HOH  HT     84   4.17000000e-01   1.008           0
-    1243 WATR 130  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1244 WATR 130  HOH  HT     84   4.17000000e-01   1.008           0
-    1245 WATR 130  HOH  HT     84   4.17000000e-01   1.008           0
-    1246 WATR 131  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1247 WATR 131  HOH  HT     84   4.17000000e-01   1.008           0
-    1248 WATR 131  HOH  HT     84   4.17000000e-01   1.008           0
-    1249 WATR 132  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1250 WATR 132  HOH  HT     84   4.17000000e-01   1.008           0
-    1251 WATR 132  HOH  HT     84   4.17000000e-01   1.008           0
-    1252 WATR 133  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1253 WATR 133  HOH  HT     84   4.17000000e-01   1.008           0
-    1254 WATR 133  HOH  HT     84   4.17000000e-01   1.008           0
-    1255 WATR 134  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1256 WATR 134  HOH  HT     84   4.17000000e-01   1.008           0
-    1257 WATR 134  HOH  HT     84   4.17000000e-01   1.008           0
-    1258 WATR 135  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1259 WATR 135  HOH  HT     84   4.17000000e-01   1.008           0
-    1260 WATR 135  HOH  HT     84   4.17000000e-01   1.008           0
-    1261 WATR 136  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1262 WATR 136  HOH  HT     84   4.17000000e-01   1.008           0
-    1263 WATR 136  HOH  HT     84   4.17000000e-01   1.008           0
-    1264 WATR 137  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1265 WATR 137  HOH  HT     84   4.17000000e-01   1.008           0
-    1266 WATR 137  HOH  HT     84   4.17000000e-01   1.008           0
-    1267 WATR 138  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1268 WATR 138  HOH  HT     84   4.17000000e-01   1.008           0
-    1269 WATR 138  HOH  HT     84   4.17000000e-01   1.008           0
-    1270 WATR 139  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1271 WATR 139  HOH  HT     84   4.17000000e-01   1.008           0
-    1272 WATR 139  HOH  HT     84   4.17000000e-01   1.008           0
-    1273 WATR 140  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1274 WATR 140  HOH  HT     84   4.17000000e-01   1.008           0
-    1275 WATR 140  HOH  HT     84   4.17000000e-01   1.008           0
-    1276 WATR 141  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1277 WATR 141  HOH  HT     84   4.17000000e-01   1.008           0
-    1278 WATR 141  HOH  HT     84   4.17000000e-01   1.008           0
-    1279 WATR 142  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1280 WATR 142  HOH  HT     84   4.17000000e-01   1.008           0
-    1281 WATR 142  HOH  HT     84   4.17000000e-01   1.008           0
-    1282 WATR 143  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1283 WATR 143  HOH  HT     84   4.17000000e-01   1.008           0
-    1284 WATR 143  HOH  HT     84   4.17000000e-01   1.008           0
-    1285 WATR 144  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1286 WATR 144  HOH  HT     84   4.17000000e-01   1.008           0
-    1287 WATR 144  HOH  HT     84   4.17000000e-01   1.008           0
-    1288 WATR 145  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1289 WATR 145  HOH  HT     84   4.17000000e-01   1.008           0
-    1290 WATR 145  HOH  HT     84   4.17000000e-01   1.008           0
-    1291 WATR 146  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1292 WATR 146  HOH  HT     84   4.17000000e-01   1.008           0
-    1293 WATR 146  HOH  HT     84   4.17000000e-01   1.008           0
-    1294 WATR 147  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1295 WATR 147  HOH  HT     84   4.17000000e-01   1.008           0
-    1296 WATR 147  HOH  HT     84   4.17000000e-01   1.008           0
-    1297 WATR 148  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1298 WATR 148  HOH  HT     84   4.17000000e-01   1.008           0
-    1299 WATR 148  HOH  HT     84   4.17000000e-01   1.008           0
-    1300 WATR 149  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1301 WATR 149  HOH  HT     84   4.17000000e-01   1.008           0
-    1302 WATR 149  HOH  HT     84   4.17000000e-01   1.008           0
-    1303 WATR 150  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1304 WATR 150  HOH  HT     84   4.17000000e-01   1.008           0
-    1305 WATR 150  HOH  HT     84   4.17000000e-01   1.008           0
-    1306 WATR 151  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1307 WATR 151  HOH  HT     84   4.17000000e-01   1.008           0
-    1308 WATR 151  HOH  HT     84   4.17000000e-01   1.008           0
-    1309 WATR 152  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1310 WATR 152  HOH  HT     84   4.17000000e-01   1.008           0
-    1311 WATR 152  HOH  HT     84   4.17000000e-01   1.008           0
-    1312 WATR 153  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1313 WATR 153  HOH  HT     84   4.17000000e-01   1.008           0
-    1314 WATR 153  HOH  HT     84   4.17000000e-01   1.008           0
-    1315 WATR 154  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1316 WATR 154  HOH  HT     84   4.17000000e-01   1.008           0
-    1317 WATR 154  HOH  HT     84   4.17000000e-01   1.008           0
-    1318 WATR 155  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1319 WATR 155  HOH  HT     84   4.17000000e-01   1.008           0
-    1320 WATR 155  HOH  HT     84   4.17000000e-01   1.008           0
-    1321 WATR 156  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1322 WATR 156  HOH  HT     84   4.17000000e-01   1.008           0
-    1323 WATR 156  HOH  HT     84   4.17000000e-01   1.008           0
-    1324 WATR 157  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1325 WATR 157  HOH  HT     84   4.17000000e-01   1.008           0
-    1326 WATR 157  HOH  HT     84   4.17000000e-01   1.008           0
-    1327 WATR 158  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1328 WATR 158  HOH  HT     84   4.17000000e-01   1.008           0
-    1329 WATR 158  HOH  HT     84   4.17000000e-01   1.008           0
-    1330 WATR 159  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1331 WATR 159  HOH  HT     84   4.17000000e-01   1.008           0
-    1332 WATR 159  HOH  HT     84   4.17000000e-01   1.008           0
-    1333 WATR 160  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1334 WATR 160  HOH  HT     84   4.17000000e-01   1.008           0
-    1335 WATR 160  HOH  HT     84   4.17000000e-01   1.008           0
-    1336 WATR 161  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1337 WATR 161  HOH  HT     84   4.17000000e-01   1.008           0
-    1338 WATR 161  HOH  HT     84   4.17000000e-01   1.008           0
-    1339 WATR 162  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1340 WATR 162  HOH  HT     84   4.17000000e-01   1.008           0
-    1341 WATR 162  HOH  HT     84   4.17000000e-01   1.008           0
-    1342 WATR 163  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1343 WATR 163  HOH  HT     84   4.17000000e-01   1.008           0
-    1344 WATR 163  HOH  HT     84   4.17000000e-01   1.008           0
-    1345 WATR 164  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1346 WATR 164  HOH  HT     84   4.17000000e-01   1.008           0
-    1347 WATR 164  HOH  HT     84   4.17000000e-01   1.008           0
-    1348 WATR 165  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1349 WATR 165  HOH  HT     84   4.17000000e-01   1.008           0
-    1350 WATR 165  HOH  HT     84   4.17000000e-01   1.008           0
-    1351 WATR 166  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1352 WATR 166  HOH  HT     84   4.17000000e-01   1.008           0
-    1353 WATR 166  HOH  HT     84   4.17000000e-01   1.008           0
-    1354 WATR 167  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1355 WATR 167  HOH  HT     84   4.17000000e-01   1.008           0
-    1356 WATR 167  HOH  HT     84   4.17000000e-01   1.008           0
-    1357 WATR 168  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1358 WATR 168  HOH  HT     84   4.17000000e-01   1.008           0
-    1359 WATR 168  HOH  HT     84   4.17000000e-01   1.008           0
-    1360 WATR 169  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1361 WATR 169  HOH  HT     84   4.17000000e-01   1.008           0
-    1362 WATR 169  HOH  HT     84   4.17000000e-01   1.008           0
-    1363 WATR 170  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1364 WATR 170  HOH  HT     84   4.17000000e-01   1.008           0
-    1365 WATR 170  HOH  HT     84   4.17000000e-01   1.008           0
-    1366 WATR 171  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1367 WATR 171  HOH  HT     84   4.17000000e-01   1.008           0
-    1368 WATR 171  HOH  HT     84   4.17000000e-01   1.008           0
-    1369 WATR 172  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1370 WATR 172  HOH  HT     84   4.17000000e-01   1.008           0
-    1371 WATR 172  HOH  HT     84   4.17000000e-01   1.008           0
-    1372 WATR 173  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1373 WATR 173  HOH  HT     84   4.17000000e-01   1.008           0
-    1374 WATR 173  HOH  HT     84   4.17000000e-01   1.008           0
-    1375 WATR 174  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1376 WATR 174  HOH  HT     84   4.17000000e-01   1.008           0
-    1377 WATR 174  HOH  HT     84   4.17000000e-01   1.008           0
-    1378 WATR 175  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1379 WATR 175  HOH  HT     84   4.17000000e-01   1.008           0
-    1380 WATR 175  HOH  HT     84   4.17000000e-01   1.008           0
-    1381 WATR 176  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1382 WATR 176  HOH  HT     84   4.17000000e-01   1.008           0
-    1383 WATR 176  HOH  HT     84   4.17000000e-01   1.008           0
-    1384 WATR 177  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1385 WATR 177  HOH  HT     84   4.17000000e-01   1.008           0
-    1386 WATR 177  HOH  HT     84   4.17000000e-01   1.008           0
-    1387 WATR 178  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1388 WATR 178  HOH  HT     84   4.17000000e-01   1.008           0
-    1389 WATR 178  HOH  HT     84   4.17000000e-01   1.008           0
-    1390 WATR 179  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1391 WATR 179  HOH  HT     84   4.17000000e-01   1.008           0
-    1392 WATR 179  HOH  HT     84   4.17000000e-01   1.008           0
-    1393 WATR 180  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1394 WATR 180  HOH  HT     84   4.17000000e-01   1.008           0
-    1395 WATR 180  HOH  HT     84   4.17000000e-01   1.008           0
-    1396 WATR 181  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1397 WATR 181  HOH  HT     84   4.17000000e-01   1.008           0
-    1398 WATR 181  HOH  HT     84   4.17000000e-01   1.008           0
-    1399 WATR 182  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1400 WATR 182  HOH  HT     84   4.17000000e-01   1.008           0
-    1401 WATR 182  HOH  HT     84   4.17000000e-01   1.008           0
-    1402 WATR 183  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1403 WATR 183  HOH  HT     84   4.17000000e-01   1.008           0
-    1404 WATR 183  HOH  HT     84   4.17000000e-01   1.008           0
-    1405 WATR 184  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1406 WATR 184  HOH  HT     84   4.17000000e-01   1.008           0
-    1407 WATR 184  HOH  HT     84   4.17000000e-01   1.008           0
-    1408 WATR 185  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1409 WATR 185  HOH  HT     84   4.17000000e-01   1.008           0
-    1410 WATR 185  HOH  HT     84   4.17000000e-01   1.008           0
-    1411 WATR 186  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1412 WATR 186  HOH  HT     84   4.17000000e-01   1.008           0
-    1413 WATR 186  HOH  HT     84   4.17000000e-01   1.008           0
-    1414 WATR 187  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1415 WATR 187  HOH  HT     84   4.17000000e-01   1.008           0
-    1416 WATR 187  HOH  HT     84   4.17000000e-01   1.008           0
-    1417 WATR 188  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1418 WATR 188  HOH  HT     84   4.17000000e-01   1.008           0
-    1419 WATR 188  HOH  HT     84   4.17000000e-01   1.008           0
-    1420 WATR 189  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1421 WATR 189  HOH  HT     84   4.17000000e-01   1.008           0
-    1422 WATR 189  HOH  HT     84   4.17000000e-01   1.008           0
-    1423 WATR 190  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1424 WATR 190  HOH  HT     84   4.17000000e-01   1.008           0
-    1425 WATR 190  HOH  HT     84   4.17000000e-01   1.008           0
-    1426 WATR 191  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1427 WATR 191  HOH  HT     84   4.17000000e-01   1.008           0
-    1428 WATR 191  HOH  HT     84   4.17000000e-01   1.008           0
-    1429 WATR 192  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1430 WATR 192  HOH  HT     84   4.17000000e-01   1.008           0
-    1431 WATR 192  HOH  HT     84   4.17000000e-01   1.008           0
-    1432 WATR 193  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1433 WATR 193  HOH  HT     84   4.17000000e-01   1.008           0
-    1434 WATR 193  HOH  HT     84   4.17000000e-01   1.008           0
-    1435 WATR 194  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1436 WATR 194  HOH  HT     84   4.17000000e-01   1.008           0
-    1437 WATR 194  HOH  HT     84   4.17000000e-01   1.008           0
-    1438 WATR 195  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1439 WATR 195  HOH  HT     84   4.17000000e-01   1.008           0
-    1440 WATR 195  HOH  HT     84   4.17000000e-01   1.008           0
-    1441 WATR 196  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1442 WATR 196  HOH  HT     84   4.17000000e-01   1.008           0
-    1443 WATR 196  HOH  HT     84   4.17000000e-01   1.008           0
-    1444 WATR 197  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1445 WATR 197  HOH  HT     84   4.17000000e-01   1.008           0
-    1446 WATR 197  HOH  HT     84   4.17000000e-01   1.008           0
-    1447 WATR 198  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1448 WATR 198  HOH  HT     84   4.17000000e-01   1.008           0
-    1449 WATR 198  HOH  HT     84   4.17000000e-01   1.008           0
-    1450 WATR 199  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1451 WATR 199  HOH  HT     84   4.17000000e-01   1.008           0
-    1452 WATR 199  HOH  HT     84   4.17000000e-01   1.008           0
-    1453 WATR 200  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1454 WATR 200  HOH  HT     84   4.17000000e-01   1.008           0
-    1455 WATR 200  HOH  HT     84   4.17000000e-01   1.008           0
-    1456 WATR 201  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1457 WATR 201  HOH  HT     84   4.17000000e-01   1.008           0
-    1458 WATR 201  HOH  HT     84   4.17000000e-01   1.008           0
-    1459 WATR 202  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1460 WATR 202  HOH  HT     84   4.17000000e-01   1.008           0
-    1461 WATR 202  HOH  HT     84   4.17000000e-01   1.008           0
-    1462 WATR 203  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1463 WATR 203  HOH  HT     84   4.17000000e-01   1.008           0
-    1464 WATR 203  HOH  HT     84   4.17000000e-01   1.008           0
-    1465 WATR 204  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1466 WATR 204  HOH  HT     84   4.17000000e-01   1.008           0
-    1467 WATR 204  HOH  HT     84   4.17000000e-01   1.008           0
-    1468 WATR 205  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1469 WATR 205  HOH  HT     84   4.17000000e-01   1.008           0
-    1470 WATR 205  HOH  HT     84   4.17000000e-01   1.008           0
-    1471 WATR 206  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1472 WATR 206  HOH  HT     84   4.17000000e-01   1.008           0
-    1473 WATR 206  HOH  HT     84   4.17000000e-01   1.008           0
-    1474 WATR 207  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1475 WATR 207  HOH  HT     84   4.17000000e-01   1.008           0
-    1476 WATR 207  HOH  HT     84   4.17000000e-01   1.008           0
-    1477 WATR 208  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1478 WATR 208  HOH  HT     84   4.17000000e-01   1.008           0
-    1479 WATR 208  HOH  HT     84   4.17000000e-01   1.008           0
-    1480 WATR 209  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1481 WATR 209  HOH  HT     84   4.17000000e-01   1.008           0
-    1482 WATR 209  HOH  HT     84   4.17000000e-01   1.008           0
-    1483 WATR 210  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1484 WATR 210  HOH  HT     84   4.17000000e-01   1.008           0
-    1485 WATR 210  HOH  HT     84   4.17000000e-01   1.008           0
-    1486 WATR 211  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1487 WATR 211  HOH  HT     84   4.17000000e-01   1.008           0
-    1488 WATR 211  HOH  HT     84   4.17000000e-01   1.008           0
-    1489 WATR 212  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1490 WATR 212  HOH  HT     84   4.17000000e-01   1.008           0
-    1491 WATR 212  HOH  HT     84   4.17000000e-01   1.008           0
-    1492 WATR 213  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1493 WATR 213  HOH  HT     84   4.17000000e-01   1.008           0
-    1494 WATR 213  HOH  HT     84   4.17000000e-01   1.008           0
-    1495 WATR 214  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1496 WATR 214  HOH  HT     84   4.17000000e-01   1.008           0
-    1497 WATR 214  HOH  HT     84   4.17000000e-01   1.008           0
-    1498 WATR 215  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1499 WATR 215  HOH  HT     84   4.17000000e-01   1.008           0
-    1500 WATR 215  HOH  HT     84   4.17000000e-01   1.008           0
-    1501 WATR 216  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1502 WATR 216  HOH  HT     84   4.17000000e-01   1.008           0
-    1503 WATR 216  HOH  HT     84   4.17000000e-01   1.008           0
-    1504 WATR 217  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1505 WATR 217  HOH  HT     84   4.17000000e-01   1.008           0
-    1506 WATR 217  HOH  HT     84   4.17000000e-01   1.008           0
-    1507 WATR 218  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1508 WATR 218  HOH  HT     84   4.17000000e-01   1.008           0
-    1509 WATR 218  HOH  HT     84   4.17000000e-01   1.008           0
-    1510 WATR 219  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1511 WATR 219  HOH  HT     84   4.17000000e-01   1.008           0
-    1512 WATR 219  HOH  HT     84   4.17000000e-01   1.008           0
-    1513 WATR 220  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1514 WATR 220  HOH  HT     84   4.17000000e-01   1.008           0
-    1515 WATR 220  HOH  HT     84   4.17000000e-01   1.008           0
-    1516 WATR 221  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1517 WATR 221  HOH  HT     84   4.17000000e-01   1.008           0
-    1518 WATR 221  HOH  HT     84   4.17000000e-01   1.008           0
-    1519 WATR 222  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1520 WATR 222  HOH  HT     84   4.17000000e-01   1.008           0
-    1521 WATR 222  HOH  HT     84   4.17000000e-01   1.008           0
-    1522 WATR 223  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1523 WATR 223  HOH  HT     84   4.17000000e-01   1.008           0
-    1524 WATR 223  HOH  HT     84   4.17000000e-01   1.008           0
-    1525 WATR 224  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1526 WATR 224  HOH  HT     84   4.17000000e-01   1.008           0
-    1527 WATR 224  HOH  HT     84   4.17000000e-01   1.008           0
-    1528 SALT 1    ION  SOD    87   1.00000000e+00 22.9897           0
-    1529 WATR 225  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1530 WATR 225  HOH  HT     84   4.17000000e-01   1.008           0
-    1531 WATR 225  HOH  HT     84   4.17000000e-01   1.008           0
-    1532 WATR 226  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1533 WATR 226  HOH  HT     84   4.17000000e-01   1.008           0
-    1534 WATR 226  HOH  HT     84   4.17000000e-01   1.008           0
-    1535 WATR 227  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1536 WATR 227  HOH  HT     84   4.17000000e-01   1.008           0
-    1537 WATR 227  HOH  HT     84   4.17000000e-01   1.008           0
-    1538 WATR 228  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1539 WATR 228  HOH  HT     84   4.17000000e-01   1.008           0
-    1540 WATR 228  HOH  HT     84   4.17000000e-01   1.008           0
-    1541 WATR 229  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1542 WATR 229  HOH  HT     84   4.17000000e-01   1.008           0
-    1543 WATR 229  HOH  HT     84   4.17000000e-01   1.008           0
-    1544 WATR 230  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1545 WATR 230  HOH  HT     84   4.17000000e-01   1.008           0
-    1546 WATR 230  HOH  HT     84   4.17000000e-01   1.008           0
-    1547 WATR 231  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1548 WATR 231  HOH  HT     84   4.17000000e-01   1.008           0
-    1549 WATR 231  HOH  HT     84   4.17000000e-01   1.008           0
-    1550 WATR 232  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1551 WATR 232  HOH  HT     84   4.17000000e-01   1.008           0
-    1552 WATR 232  HOH  HT     84   4.17000000e-01   1.008           0
-    1553 WATR 233  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1554 WATR 233  HOH  HT     84   4.17000000e-01   1.008           0
-    1555 WATR 233  HOH  HT     84   4.17000000e-01   1.008           0
-    1556 WATR 234  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1557 WATR 234  HOH  HT     84   4.17000000e-01   1.008           0
-    1558 WATR 234  HOH  HT     84   4.17000000e-01   1.008           0
-    1559 WATR 235  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1560 WATR 235  HOH  HT     84   4.17000000e-01   1.008           0
-    1561 WATR 235  HOH  HT     84   4.17000000e-01   1.008           0
-    1562 WATR 236  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1563 WATR 236  HOH  HT     84   4.17000000e-01   1.008           0
-    1564 WATR 236  HOH  HT     84   4.17000000e-01   1.008           0
-    1565 WATR 237  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1566 WATR 237  HOH  HT     84   4.17000000e-01   1.008           0
-    1567 WATR 237  HOH  HT     84   4.17000000e-01   1.008           0
-    1568 WATR 238  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1569 WATR 238  HOH  HT     84   4.17000000e-01   1.008           0
-    1570 WATR 238  HOH  HT     84   4.17000000e-01   1.008           0
-    1571 WATR 239  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1572 WATR 239  HOH  HT     84   4.17000000e-01   1.008           0
-    1573 WATR 239  HOH  HT     84   4.17000000e-01   1.008           0
-    1574 WATR 240  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1575 WATR 240  HOH  HT     84   4.17000000e-01   1.008           0
-    1576 WATR 240  HOH  HT     84   4.17000000e-01   1.008           0
-    1577 WATR 241  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1578 WATR 241  HOH  HT     84   4.17000000e-01   1.008           0
-    1579 WATR 241  HOH  HT     84   4.17000000e-01   1.008           0
-    1580 WATR 242  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1581 WATR 242  HOH  HT     84   4.17000000e-01   1.008           0
-    1582 WATR 242  HOH  HT     84   4.17000000e-01   1.008           0
-    1583 WATR 243  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1584 WATR 243  HOH  HT     84   4.17000000e-01   1.008           0
-    1585 WATR 243  HOH  HT     84   4.17000000e-01   1.008           0
-    1586 WATR 244  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1587 WATR 244  HOH  HT     84   4.17000000e-01   1.008           0
-    1588 WATR 244  HOH  HT     84   4.17000000e-01   1.008           0
-    1589 WATR 245  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1590 WATR 245  HOH  HT     84   4.17000000e-01   1.008           0
-    1591 WATR 245  HOH  HT     84   4.17000000e-01   1.008           0
-    1592 WATR 246  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1593 WATR 246  HOH  HT     84   4.17000000e-01   1.008           0
-    1594 WATR 246  HOH  HT     84   4.17000000e-01   1.008           0
-    1595 WATR 247  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1596 WATR 247  HOH  HT     84   4.17000000e-01   1.008           0
-    1597 WATR 247  HOH  HT     84   4.17000000e-01   1.008           0
-    1598 WATR 248  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1599 WATR 248  HOH  HT     84   4.17000000e-01   1.008           0
-    1600 WATR 248  HOH  HT     84   4.17000000e-01   1.008           0
-    1601 WATR 249  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1602 WATR 249  HOH  HT     84   4.17000000e-01   1.008           0
-    1603 WATR 249  HOH  HT     84   4.17000000e-01   1.008           0
-    1604 WATR 250  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1605 WATR 250  HOH  HT     84   4.17000000e-01   1.008           0
-    1606 WATR 250  HOH  HT     84   4.17000000e-01   1.008           0
-    1607 WATR 251  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1608 WATR 251  HOH  HT     84   4.17000000e-01   1.008           0
-    1609 WATR 251  HOH  HT     84   4.17000000e-01   1.008           0
-    1610 WATR 252  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1611 WATR 252  HOH  HT     84   4.17000000e-01   1.008           0
-    1612 WATR 252  HOH  HT     84   4.17000000e-01   1.008           0
-    1613 WATR 253  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1614 WATR 253  HOH  HT     84   4.17000000e-01   1.008           0
-    1615 WATR 253  HOH  HT     84   4.17000000e-01   1.008           0
-    1616 WATR 254  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1617 WATR 254  HOH  HT     84   4.17000000e-01   1.008           0
-    1618 WATR 254  HOH  HT     84   4.17000000e-01   1.008           0
-    1619 WATR 255  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1620 WATR 255  HOH  HT     84   4.17000000e-01   1.008           0
-    1621 WATR 255  HOH  HT     84   4.17000000e-01   1.008           0
-    1622 WATR 256  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1623 WATR 256  HOH  HT     84   4.17000000e-01   1.008           0
-    1624 WATR 256  HOH  HT     84   4.17000000e-01   1.008           0
-    1625 WATR 257  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1626 WATR 257  HOH  HT     84   4.17000000e-01   1.008           0
-    1627 WATR 257  HOH  HT     84   4.17000000e-01   1.008           0
-    1628 WATR 258  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1629 WATR 258  HOH  HT     84   4.17000000e-01   1.008           0
-    1630 WATR 258  HOH  HT     84   4.17000000e-01   1.008           0
-    1631 WATR 259  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1632 WATR 259  HOH  HT     84   4.17000000e-01   1.008           0
-    1633 WATR 259  HOH  HT     84   4.17000000e-01   1.008           0
-    1634 WATR 260  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1635 WATR 260  HOH  HT     84   4.17000000e-01   1.008           0
-    1636 WATR 260  HOH  HT     84   4.17000000e-01   1.008           0
-    1637 WATR 261  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1638 WATR 261  HOH  HT     84   4.17000000e-01   1.008           0
-    1639 WATR 261  HOH  HT     84   4.17000000e-01   1.008           0
-    1640 WATR 262  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1641 WATR 262  HOH  HT     84   4.17000000e-01   1.008           0
-    1642 WATR 262  HOH  HT     84   4.17000000e-01   1.008           0
-    1643 WATR 263  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1644 WATR 263  HOH  HT     84   4.17000000e-01   1.008           0
-    1645 WATR 263  HOH  HT     84   4.17000000e-01   1.008           0
-    1646 WATR 264  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1647 WATR 264  HOH  HT     84   4.17000000e-01   1.008           0
-    1648 WATR 264  HOH  HT     84   4.17000000e-01   1.008           0
-    1649 WATR 265  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1650 WATR 265  HOH  HT     84   4.17000000e-01   1.008           0
-    1651 WATR 265  HOH  HT     84   4.17000000e-01   1.008           0
-    1652 WATR 266  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1653 WATR 266  HOH  HT     84   4.17000000e-01   1.008           0
-    1654 WATR 266  HOH  HT     84   4.17000000e-01   1.008           0
-    1655 WATR 267  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1656 WATR 267  HOH  HT     84   4.17000000e-01   1.008           0
-    1657 WATR 267  HOH  HT     84   4.17000000e-01   1.008           0
-    1658 WATR 268  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1659 WATR 268  HOH  HT     84   4.17000000e-01   1.008           0
-    1660 WATR 268  HOH  HT     84   4.17000000e-01   1.008           0
-    1661 WATR 269  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1662 WATR 269  HOH  HT     84   4.17000000e-01   1.008           0
-    1663 WATR 269  HOH  HT     84   4.17000000e-01   1.008           0
-    1664 WATR 270  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1665 WATR 270  HOH  HT     84   4.17000000e-01   1.008           0
-    1666 WATR 270  HOH  HT     84   4.17000000e-01   1.008           0
-    1667 WATR 271  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1668 WATR 271  HOH  HT     84   4.17000000e-01   1.008           0
-    1669 WATR 271  HOH  HT     84   4.17000000e-01   1.008           0
-    1670 WATR 272  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1671 WATR 272  HOH  HT     84   4.17000000e-01   1.008           0
-    1672 WATR 272  HOH  HT     84   4.17000000e-01   1.008           0
-    1673 WATR 273  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1674 WATR 273  HOH  HT     84   4.17000000e-01   1.008           0
-    1675 WATR 273  HOH  HT     84   4.17000000e-01   1.008           0
-    1676 WATR 274  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1677 WATR 274  HOH  HT     84   4.17000000e-01   1.008           0
-    1678 WATR 274  HOH  HT     84   4.17000000e-01   1.008           0
-    1679 WATR 275  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1680 WATR 275  HOH  HT     84   4.17000000e-01   1.008           0
-    1681 WATR 275  HOH  HT     84   4.17000000e-01   1.008           0
-    1682 WATR 276  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1683 WATR 276  HOH  HT     84   4.17000000e-01   1.008           0
-    1684 WATR 276  HOH  HT     84   4.17000000e-01   1.008           0
-    1685 WATR 277  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1686 WATR 277  HOH  HT     84   4.17000000e-01   1.008           0
-    1687 WATR 277  HOH  HT     84   4.17000000e-01   1.008           0
-    1688 WATR 278  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1689 WATR 278  HOH  HT     84   4.17000000e-01   1.008           0
-    1690 WATR 278  HOH  HT     84   4.17000000e-01   1.008           0
-    1691 WATR 279  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1692 WATR 279  HOH  HT     84   4.17000000e-01   1.008           0
-    1693 WATR 279  HOH  HT     84   4.17000000e-01   1.008           0
-    1694 WATR 280  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1695 WATR 280  HOH  HT     84   4.17000000e-01   1.008           0
-    1696 WATR 280  HOH  HT     84   4.17000000e-01   1.008           0
-    1697 WATR 281  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1698 WATR 281  HOH  HT     84   4.17000000e-01   1.008           0
-    1699 WATR 281  HOH  HT     84   4.17000000e-01   1.008           0
-    1700 WATR 282  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1701 WATR 282  HOH  HT     84   4.17000000e-01   1.008           0
-    1702 WATR 282  HOH  HT     84   4.17000000e-01   1.008           0
-    1703 WATR 283  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1704 WATR 283  HOH  HT     84   4.17000000e-01   1.008           0
-    1705 WATR 283  HOH  HT     84   4.17000000e-01   1.008           0
-    1706 WATR 284  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1707 WATR 284  HOH  HT     84   4.17000000e-01   1.008           0
-    1708 WATR 284  HOH  HT     84   4.17000000e-01   1.008           0
-    1709 WATR 285  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1710 WATR 285  HOH  HT     84   4.17000000e-01   1.008           0
-    1711 WATR 285  HOH  HT     84   4.17000000e-01   1.008           0
-    1712 WATR 286  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1713 WATR 286  HOH  HT     84   4.17000000e-01   1.008           0
-    1714 WATR 286  HOH  HT     84   4.17000000e-01   1.008           0
-    1715 WATR 287  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1716 WATR 287  HOH  HT     84   4.17000000e-01   1.008           0
-    1717 WATR 287  HOH  HT     84   4.17000000e-01   1.008           0
-    1718 WATR 288  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1719 WATR 288  HOH  HT     84   4.17000000e-01   1.008           0
-    1720 WATR 288  HOH  HT     84   4.17000000e-01   1.008           0
-    1721 WATR 289  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1722 WATR 289  HOH  HT     84   4.17000000e-01   1.008           0
-    1723 WATR 289  HOH  HT     84   4.17000000e-01   1.008           0
-    1724 WATR 290  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1725 WATR 290  HOH  HT     84   4.17000000e-01   1.008           0
-    1726 WATR 290  HOH  HT     84   4.17000000e-01   1.008           0
-    1727 WATR 291  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1728 WATR 291  HOH  HT     84   4.17000000e-01   1.008           0
-    1729 WATR 291  HOH  HT     84   4.17000000e-01   1.008           0
-    1730 WATR 292  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1731 WATR 292  HOH  HT     84   4.17000000e-01   1.008           0
-    1732 WATR 292  HOH  HT     84   4.17000000e-01   1.008           0
-    1733 WATR 293  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1734 WATR 293  HOH  HT     84   4.17000000e-01   1.008           0
-    1735 WATR 293  HOH  HT     84   4.17000000e-01   1.008           0
-    1736 WATR 294  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1737 WATR 294  HOH  HT     84   4.17000000e-01   1.008           0
-    1738 WATR 294  HOH  HT     84   4.17000000e-01   1.008           0
-    1739 WATR 295  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1740 WATR 295  HOH  HT     84   4.17000000e-01   1.008           0
-    1741 WATR 295  HOH  HT     84   4.17000000e-01   1.008           0
-    1742 WATR 296  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1743 WATR 296  HOH  HT     84   4.17000000e-01   1.008           0
-    1744 WATR 296  HOH  HT     84   4.17000000e-01   1.008           0
-    1745 WATR 297  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1746 WATR 297  HOH  HT     84   4.17000000e-01   1.008           0
-    1747 WATR 297  HOH  HT     84   4.17000000e-01   1.008           0
-    1748 WATR 298  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1749 WATR 298  HOH  HT     84   4.17000000e-01   1.008           0
-    1750 WATR 298  HOH  HT     84   4.17000000e-01   1.008           0
-    1751 WATR 299  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1752 WATR 299  HOH  HT     84   4.17000000e-01   1.008           0
-    1753 WATR 299  HOH  HT     84   4.17000000e-01   1.008           0
-    1754 WATR 300  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1755 WATR 300  HOH  HT     84   4.17000000e-01   1.008           0
-    1756 WATR 300  HOH  HT     84   4.17000000e-01   1.008           0
-    1757 WATR 301  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1758 WATR 301  HOH  HT     84   4.17000000e-01   1.008           0
-    1759 WATR 301  HOH  HT     84   4.17000000e-01   1.008           0
-    1760 WATR 302  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1761 WATR 302  HOH  HT     84   4.17000000e-01   1.008           0
-    1762 WATR 302  HOH  HT     84   4.17000000e-01   1.008           0
-    1763 WATR 303  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1764 WATR 303  HOH  HT     84   4.17000000e-01   1.008           0
-    1765 WATR 303  HOH  HT     84   4.17000000e-01   1.008           0
-    1766 WATR 304  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1767 WATR 304  HOH  HT     84   4.17000000e-01   1.008           0
-    1768 WATR 304  HOH  HT     84   4.17000000e-01   1.008           0
-    1769 WATR 305  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1770 WATR 305  HOH  HT     84   4.17000000e-01   1.008           0
-    1771 WATR 305  HOH  HT     84   4.17000000e-01   1.008           0
-    1772 WATR 306  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1773 WATR 306  HOH  HT     84   4.17000000e-01   1.008           0
-    1774 WATR 306  HOH  HT     84   4.17000000e-01   1.008           0
-    1775 WATR 307  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1776 WATR 307  HOH  HT     84   4.17000000e-01   1.008           0
-    1777 WATR 307  HOH  HT     84   4.17000000e-01   1.008           0
-    1778 WATR 308  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1779 WATR 308  HOH  HT     84   4.17000000e-01   1.008           0
-    1780 WATR 308  HOH  HT     84   4.17000000e-01   1.008           0
-    1781 WATR 309  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1782 WATR 309  HOH  HT     84   4.17000000e-01   1.008           0
-    1783 WATR 309  HOH  HT     84   4.17000000e-01   1.008           0
-    1784 WATR 310  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1785 WATR 310  HOH  HT     84   4.17000000e-01   1.008           0
-    1786 WATR 310  HOH  HT     84   4.17000000e-01   1.008           0
-    1787 WATR 311  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1788 WATR 311  HOH  HT     84   4.17000000e-01   1.008           0
-    1789 WATR 311  HOH  HT     84   4.17000000e-01   1.008           0
-    1790 WATR 312  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1791 WATR 312  HOH  HT     84   4.17000000e-01   1.008           0
-    1792 WATR 312  HOH  HT     84   4.17000000e-01   1.008           0
-    1793 WATR 313  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1794 WATR 313  HOH  HT     84   4.17000000e-01   1.008           0
-    1795 WATR 313  HOH  HT     84   4.17000000e-01   1.008           0
-    1796 WATR 314  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1797 WATR 314  HOH  HT     84   4.17000000e-01   1.008           0
-    1798 WATR 314  HOH  HT     84   4.17000000e-01   1.008           0
-    1799 WATR 315  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1800 WATR 315  HOH  HT     84   4.17000000e-01   1.008           0
-    1801 WATR 315  HOH  HT     84   4.17000000e-01   1.008           0
-    1802 WATR 316  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1803 WATR 316  HOH  HT     84   4.17000000e-01   1.008           0
-    1804 WATR 316  HOH  HT     84   4.17000000e-01   1.008           0
-    1805 WATR 317  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1806 WATR 317  HOH  HT     84   4.17000000e-01   1.008           0
-    1807 WATR 317  HOH  HT     84   4.17000000e-01   1.008           0
-    1808 WATR 318  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1809 WATR 318  HOH  HT     84   4.17000000e-01   1.008           0
-    1810 WATR 318  HOH  HT     84   4.17000000e-01   1.008           0
-    1811 WATR 319  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1812 WATR 319  HOH  HT     84   4.17000000e-01   1.008           0
-    1813 WATR 319  HOH  HT     84   4.17000000e-01   1.008           0
-    1814 WATR 320  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1815 WATR 320  HOH  HT     84   4.17000000e-01   1.008           0
-    1816 WATR 320  HOH  HT     84   4.17000000e-01   1.008           0
-    1817 WATR 321  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1818 WATR 321  HOH  HT     84   4.17000000e-01   1.008           0
-    1819 WATR 321  HOH  HT     84   4.17000000e-01   1.008           0
-    1820 WATR 322  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1821 WATR 322  HOH  HT     84   4.17000000e-01   1.008           0
-    1822 WATR 322  HOH  HT     84   4.17000000e-01   1.008           0
-    1823 WATR 323  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1824 WATR 323  HOH  HT     84   4.17000000e-01   1.008           0
-    1825 WATR 323  HOH  HT     84   4.17000000e-01   1.008           0
-    1826 WATR 324  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1827 WATR 324  HOH  HT     84   4.17000000e-01   1.008           0
-    1828 WATR 324  HOH  HT     84   4.17000000e-01   1.008           0
-    1829 WATR 325  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1830 WATR 325  HOH  HT     84   4.17000000e-01   1.008           0
-    1831 WATR 325  HOH  HT     84   4.17000000e-01   1.008           0
-    1832 WATR 326  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1833 WATR 326  HOH  HT     84   4.17000000e-01   1.008           0
-    1834 WATR 326  HOH  HT     84   4.17000000e-01   1.008           0
-    1835 WATR 327  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1836 WATR 327  HOH  HT     84   4.17000000e-01   1.008           0
-    1837 WATR 327  HOH  HT     84   4.17000000e-01   1.008           0
-    1838 WATR 328  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1839 WATR 328  HOH  HT     84   4.17000000e-01   1.008           0
-    1840 WATR 328  HOH  HT     84   4.17000000e-01   1.008           0
-    1841 WATR 329  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1842 WATR 329  HOH  HT     84   4.17000000e-01   1.008           0
-    1843 WATR 329  HOH  HT     84   4.17000000e-01   1.008           0
-    1844 WATR 330  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1845 WATR 330  HOH  HT     84   4.17000000e-01   1.008           0
-    1846 WATR 330  HOH  HT     84   4.17000000e-01   1.008           0
-    1847 WATR 331  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1848 WATR 331  HOH  HT     84   4.17000000e-01   1.008           0
-    1849 WATR 331  HOH  HT     84   4.17000000e-01   1.008           0
-    1850 WATR 332  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1851 WATR 332  HOH  HT     84   4.17000000e-01   1.008           0
-    1852 WATR 332  HOH  HT     84   4.17000000e-01   1.008           0
-    1853 WATR 333  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1854 WATR 333  HOH  HT     84   4.17000000e-01   1.008           0
-    1855 WATR 333  HOH  HT     84   4.17000000e-01   1.008           0
-    1856 WATR 334  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1857 WATR 334  HOH  HT     84   4.17000000e-01   1.008           0
-    1858 WATR 334  HOH  HT     84   4.17000000e-01   1.008           0
-    1859 WATR 335  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1860 WATR 335  HOH  HT     84   4.17000000e-01   1.008           0
-    1861 WATR 335  HOH  HT     84   4.17000000e-01   1.008           0
-    1862 WATR 336  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1863 WATR 336  HOH  HT     84   4.17000000e-01   1.008           0
-    1864 WATR 336  HOH  HT     84   4.17000000e-01   1.008           0
-    1865 WATR 337  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1866 WATR 337  HOH  HT     84   4.17000000e-01   1.008           0
-    1867 WATR 337  HOH  HT     84   4.17000000e-01   1.008           0
-    1868 WATR 338  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1869 WATR 338  HOH  HT     84   4.17000000e-01   1.008           0
-    1870 WATR 338  HOH  HT     84   4.17000000e-01   1.008           0
-    1871 WATR 339  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1872 WATR 339  HOH  HT     84   4.17000000e-01   1.008           0
-    1873 WATR 339  HOH  HT     84   4.17000000e-01   1.008           0
-    1874 WATR 340  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1875 WATR 340  HOH  HT     84   4.17000000e-01   1.008           0
-    1876 WATR 340  HOH  HT     84   4.17000000e-01   1.008           0
-    1877 WATR 341  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1878 WATR 341  HOH  HT     84   4.17000000e-01   1.008           0
-    1879 WATR 341  HOH  HT     84   4.17000000e-01   1.008           0
-    1880 WATR 342  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1881 WATR 342  HOH  HT     84   4.17000000e-01   1.008           0
-    1882 WATR 342  HOH  HT     84   4.17000000e-01   1.008           0
-    1883 WATR 343  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1884 WATR 343  HOH  HT     84   4.17000000e-01   1.008           0
-    1885 WATR 343  HOH  HT     84   4.17000000e-01   1.008           0
-    1886 WATR 344  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1887 WATR 344  HOH  HT     84   4.17000000e-01   1.008           0
-    1888 WATR 344  HOH  HT     84   4.17000000e-01   1.008           0
-    1889 WATR 345  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1890 WATR 345  HOH  HT     84   4.17000000e-01   1.008           0
-    1891 WATR 345  HOH  HT     84   4.17000000e-01   1.008           0
-    1892 WATR 346  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1893 WATR 346  HOH  HT     84   4.17000000e-01   1.008           0
-    1894 WATR 346  HOH  HT     84   4.17000000e-01   1.008           0
-    1895 WATR 347  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1896 WATR 347  HOH  HT     84   4.17000000e-01   1.008           0
-    1897 WATR 347  HOH  HT     84   4.17000000e-01   1.008           0
-    1898 WATR 348  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1899 WATR 348  HOH  HT     84   4.17000000e-01   1.008           0
-    1900 WATR 348  HOH  HT     84   4.17000000e-01   1.008           0
-    1901 WATR 349  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1902 WATR 349  HOH  HT     84   4.17000000e-01   1.008           0
-    1903 WATR 349  HOH  HT     84   4.17000000e-01   1.008           0
-    1904 WATR 350  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1905 WATR 350  HOH  HT     84   4.17000000e-01   1.008           0
-    1906 WATR 350  HOH  HT     84   4.17000000e-01   1.008           0
-    1907 WATR 351  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1908 WATR 351  HOH  HT     84   4.17000000e-01   1.008           0
-    1909 WATR 351  HOH  HT     84   4.17000000e-01   1.008           0
-    1910 WATR 352  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1911 WATR 352  HOH  HT     84   4.17000000e-01   1.008           0
-    1912 WATR 352  HOH  HT     84   4.17000000e-01   1.008           0
-    1913 WATR 353  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1914 WATR 353  HOH  HT     84   4.17000000e-01   1.008           0
-    1915 WATR 353  HOH  HT     84   4.17000000e-01   1.008           0
-    1916 WATR 354  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1917 WATR 354  HOH  HT     84   4.17000000e-01   1.008           0
-    1918 WATR 354  HOH  HT     84   4.17000000e-01   1.008           0
-    1919 WATR 355  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1920 WATR 355  HOH  HT     84   4.17000000e-01   1.008           0
-    1921 WATR 355  HOH  HT     84   4.17000000e-01   1.008           0
-    1922 WATR 356  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1923 WATR 356  HOH  HT     84   4.17000000e-01   1.008           0
-    1924 WATR 356  HOH  HT     84   4.17000000e-01   1.008           0
-    1925 WATR 357  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1926 WATR 357  HOH  HT     84   4.17000000e-01   1.008           0
-    1927 WATR 357  HOH  HT     84   4.17000000e-01   1.008           0
-    1928 WATR 358  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1929 WATR 358  HOH  HT     84   4.17000000e-01   1.008           0
-    1930 WATR 358  HOH  HT     84   4.17000000e-01   1.008           0
-    1931 WATR 359  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1932 WATR 359  HOH  HT     84   4.17000000e-01   1.008           0
-    1933 WATR 359  HOH  HT     84   4.17000000e-01   1.008           0
-    1934 WATR 360  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1935 WATR 360  HOH  HT     84   4.17000000e-01   1.008           0
-    1936 WATR 360  HOH  HT     84   4.17000000e-01   1.008           0
-    1937 WATR 361  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1938 WATR 361  HOH  HT     84   4.17000000e-01   1.008           0
-    1939 WATR 361  HOH  HT     84   4.17000000e-01   1.008           0
-    1940 WATR 362  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1941 WATR 362  HOH  HT     84   4.17000000e-01   1.008           0
-    1942 WATR 362  HOH  HT     84   4.17000000e-01   1.008           0
-    1943 WATR 363  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1944 WATR 363  HOH  HT     84   4.17000000e-01   1.008           0
-    1945 WATR 363  HOH  HT     84   4.17000000e-01   1.008           0
-    1946 WATR 364  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1947 WATR 364  HOH  HT     84   4.17000000e-01   1.008           0
-    1948 WATR 364  HOH  HT     84   4.17000000e-01   1.008           0
-    1949 WATR 365  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1950 WATR 365  HOH  HT     84   4.17000000e-01   1.008           0
-    1951 WATR 365  HOH  HT     84   4.17000000e-01   1.008           0
-    1952 WATR 366  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1953 WATR 366  HOH  HT     84   4.17000000e-01   1.008           0
-    1954 WATR 366  HOH  HT     84   4.17000000e-01   1.008           0
-    1955 WATR 367  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1956 WATR 367  HOH  HT     84   4.17000000e-01   1.008           0
-    1957 WATR 367  HOH  HT     84   4.17000000e-01   1.008           0
-    1958 WATR 368  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1959 WATR 368  HOH  HT     84   4.17000000e-01   1.008           0
-    1960 WATR 368  HOH  HT     84   4.17000000e-01   1.008           0
-    1961 WATR 369  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1962 WATR 369  HOH  HT     84   4.17000000e-01   1.008           0
-    1963 WATR 369  HOH  HT     84   4.17000000e-01   1.008           0
-    1964 WATR 370  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1965 WATR 370  HOH  HT     84   4.17000000e-01   1.008           0
-    1966 WATR 370  HOH  HT     84   4.17000000e-01   1.008           0
-    1967 WATR 371  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1968 WATR 371  HOH  HT     84   4.17000000e-01   1.008           0
-    1969 WATR 371  HOH  HT     84   4.17000000e-01   1.008           0
-    1970 WATR 372  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1971 WATR 372  HOH  HT     84   4.17000000e-01   1.008           0
-    1972 WATR 372  HOH  HT     84   4.17000000e-01   1.008           0
-    1973 WATR 373  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1974 WATR 373  HOH  HT     84   4.17000000e-01   1.008           0
-    1975 WATR 373  HOH  HT     84   4.17000000e-01   1.008           0
-    1976 WATR 374  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1977 WATR 374  HOH  HT     84   4.17000000e-01   1.008           0
-    1978 WATR 374  HOH  HT     84   4.17000000e-01   1.008           0
-    1979 WATR 375  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1980 WATR 375  HOH  HT     84   4.17000000e-01   1.008           0
-    1981 WATR 375  HOH  HT     84   4.17000000e-01   1.008           0
-    1982 WATR 376  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1983 WATR 376  HOH  HT     84   4.17000000e-01   1.008           0
-    1984 WATR 376  HOH  HT     84   4.17000000e-01   1.008           0
-    1985 WATR 377  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1986 WATR 377  HOH  HT     84   4.17000000e-01   1.008           0
-    1987 WATR 377  HOH  HT     84   4.17000000e-01   1.008           0
-    1988 WATR 378  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1989 WATR 378  HOH  HT     84   4.17000000e-01   1.008           0
-    1990 WATR 378  HOH  HT     84   4.17000000e-01   1.008           0
-    1991 WATR 379  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1992 WATR 379  HOH  HT     84   4.17000000e-01   1.008           0
-    1993 WATR 379  HOH  HT     84   4.17000000e-01   1.008           0
-    1994 WATR 380  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1995 WATR 380  HOH  HT     84   4.17000000e-01   1.008           0
-    1996 WATR 380  HOH  HT     84   4.17000000e-01   1.008           0
-    1997 WATR 381  HOH  OT     85  -8.34000000e-01 15.9994           0
-    1998 WATR 381  HOH  HT     84   4.17000000e-01   1.008           0
-    1999 WATR 381  HOH  HT     84   4.17000000e-01   1.008           0
-    2000 WATR 382  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2001 WATR 382  HOH  HT     84   4.17000000e-01   1.008           0
-    2002 WATR 382  HOH  HT     84   4.17000000e-01   1.008           0
-    2003 WATR 383  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2004 WATR 383  HOH  HT     84   4.17000000e-01   1.008           0
-    2005 WATR 383  HOH  HT     84   4.17000000e-01   1.008           0
-    2006 SALT 2    ION  SOD    87   1.00000000e+00 22.9897           0
-    2007 WATR 384  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2008 WATR 384  HOH  HT     84   4.17000000e-01   1.008           0
-    2009 WATR 384  HOH  HT     84   4.17000000e-01   1.008           0
-    2010 WATR 385  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2011 WATR 385  HOH  HT     84   4.17000000e-01   1.008           0
-    2012 WATR 385  HOH  HT     84   4.17000000e-01   1.008           0
-    2013 WATR 386  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2014 WATR 386  HOH  HT     84   4.17000000e-01   1.008           0
-    2015 WATR 386  HOH  HT     84   4.17000000e-01   1.008           0
-    2016 WATR 387  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2017 WATR 387  HOH  HT     84   4.17000000e-01   1.008           0
-    2018 WATR 387  HOH  HT     84   4.17000000e-01   1.008           0
-    2019 WATR 388  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2020 WATR 388  HOH  HT     84   4.17000000e-01   1.008           0
-    2021 WATR 388  HOH  HT     84   4.17000000e-01   1.008           0
-    2022 WATR 389  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2023 WATR 389  HOH  HT     84   4.17000000e-01   1.008           0
-    2024 WATR 389  HOH  HT     84   4.17000000e-01   1.008           0
-    2025 WATR 390  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2026 WATR 390  HOH  HT     84   4.17000000e-01   1.008           0
-    2027 WATR 390  HOH  HT     84   4.17000000e-01   1.008           0
-    2028 WATR 391  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2029 WATR 391  HOH  HT     84   4.17000000e-01   1.008           0
-    2030 WATR 391  HOH  HT     84   4.17000000e-01   1.008           0
-    2031 WATR 392  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2032 WATR 392  HOH  HT     84   4.17000000e-01   1.008           0
-    2033 WATR 392  HOH  HT     84   4.17000000e-01   1.008           0
-    2034 WATR 393  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2035 WATR 393  HOH  HT     84   4.17000000e-01   1.008           0
-    2036 WATR 393  HOH  HT     84   4.17000000e-01   1.008           0
-    2037 WATR 394  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2038 WATR 394  HOH  HT     84   4.17000000e-01   1.008           0
-    2039 WATR 394  HOH  HT     84   4.17000000e-01   1.008           0
-    2040 WATR 395  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2041 WATR 395  HOH  HT     84   4.17000000e-01   1.008           0
-    2042 WATR 395  HOH  HT     84   4.17000000e-01   1.008           0
-    2043 WATR 396  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2044 WATR 396  HOH  HT     84   4.17000000e-01   1.008           0
-    2045 WATR 396  HOH  HT     84   4.17000000e-01   1.008           0
-    2046 WATR 397  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2047 WATR 397  HOH  HT     84   4.17000000e-01   1.008           0
-    2048 WATR 397  HOH  HT     84   4.17000000e-01   1.008           0
-    2049 WATR 398  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2050 WATR 398  HOH  HT     84   4.17000000e-01   1.008           0
-    2051 WATR 398  HOH  HT     84   4.17000000e-01   1.008           0
-    2052 WATR 399  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2053 WATR 399  HOH  HT     84   4.17000000e-01   1.008           0
-    2054 WATR 399  HOH  HT     84   4.17000000e-01   1.008           0
-    2055 WATR 400  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2056 WATR 400  HOH  HT     84   4.17000000e-01   1.008           0
-    2057 WATR 400  HOH  HT     84   4.17000000e-01   1.008           0
-    2058 WATR 401  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2059 WATR 401  HOH  HT     84   4.17000000e-01   1.008           0
-    2060 WATR 401  HOH  HT     84   4.17000000e-01   1.008           0
-    2061 WATR 402  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2062 WATR 402  HOH  HT     84   4.17000000e-01   1.008           0
-    2063 WATR 402  HOH  HT     84   4.17000000e-01   1.008           0
-    2064 WATR 403  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2065 WATR 403  HOH  HT     84   4.17000000e-01   1.008           0
-    2066 WATR 403  HOH  HT     84   4.17000000e-01   1.008           0
-    2067 WATR 404  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2068 WATR 404  HOH  HT     84   4.17000000e-01   1.008           0
-    2069 WATR 404  HOH  HT     84   4.17000000e-01   1.008           0
-    2070 WATR 405  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2071 WATR 405  HOH  HT     84   4.17000000e-01   1.008           0
-    2072 WATR 405  HOH  HT     84   4.17000000e-01   1.008           0
-    2073 WATR 406  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2074 WATR 406  HOH  HT     84   4.17000000e-01   1.008           0
-    2075 WATR 406  HOH  HT     84   4.17000000e-01   1.008           0
-    2076 WATR 407  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2077 WATR 407  HOH  HT     84   4.17000000e-01   1.008           0
-    2078 WATR 407  HOH  HT     84   4.17000000e-01   1.008           0
-    2079 WATR 408  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2080 WATR 408  HOH  HT     84   4.17000000e-01   1.008           0
-    2081 WATR 408  HOH  HT     84   4.17000000e-01   1.008           0
-    2082 WATR 409  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2083 WATR 409  HOH  HT     84   4.17000000e-01   1.008           0
-    2084 WATR 409  HOH  HT     84   4.17000000e-01   1.008           0
-    2085 WATR 410  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2086 WATR 410  HOH  HT     84   4.17000000e-01   1.008           0
-    2087 WATR 410  HOH  HT     84   4.17000000e-01   1.008           0
-    2088 WATR 411  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2089 WATR 411  HOH  HT     84   4.17000000e-01   1.008           0
-    2090 WATR 411  HOH  HT     84   4.17000000e-01   1.008           0
-    2091 WATR 412  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2092 WATR 412  HOH  HT     84   4.17000000e-01   1.008           0
-    2093 WATR 412  HOH  HT     84   4.17000000e-01   1.008           0
-    2094 WATR 413  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2095 WATR 413  HOH  HT     84   4.17000000e-01   1.008           0
-    2096 WATR 413  HOH  HT     84   4.17000000e-01   1.008           0
-    2097 WATR 414  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2098 WATR 414  HOH  HT     84   4.17000000e-01   1.008           0
-    2099 WATR 414  HOH  HT     84   4.17000000e-01   1.008           0
-    2100 WATR 415  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2101 WATR 415  HOH  HT     84   4.17000000e-01   1.008           0
-    2102 WATR 415  HOH  HT     84   4.17000000e-01   1.008           0
-    2103 WATR 416  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2104 WATR 416  HOH  HT     84   4.17000000e-01   1.008           0
-    2105 WATR 416  HOH  HT     84   4.17000000e-01   1.008           0
-    2106 WATR 417  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2107 WATR 417  HOH  HT     84   4.17000000e-01   1.008           0
-    2108 WATR 417  HOH  HT     84   4.17000000e-01   1.008           0
-    2109 WATR 418  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2110 WATR 418  HOH  HT     84   4.17000000e-01   1.008           0
-    2111 WATR 418  HOH  HT     84   4.17000000e-01   1.008           0
-    2112 WATR 419  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2113 WATR 419  HOH  HT     84   4.17000000e-01   1.008           0
-    2114 WATR 419  HOH  HT     84   4.17000000e-01   1.008           0
-    2115 WATR 420  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2116 WATR 420  HOH  HT     84   4.17000000e-01   1.008           0
-    2117 WATR 420  HOH  HT     84   4.17000000e-01   1.008           0
-    2118 WATR 421  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2119 WATR 421  HOH  HT     84   4.17000000e-01   1.008           0
-    2120 WATR 421  HOH  HT     84   4.17000000e-01   1.008           0
-    2121 WATR 422  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2122 WATR 422  HOH  HT     84   4.17000000e-01   1.008           0
-    2123 WATR 422  HOH  HT     84   4.17000000e-01   1.008           0
-    2124 WATR 423  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2125 WATR 423  HOH  HT     84   4.17000000e-01   1.008           0
-    2126 WATR 423  HOH  HT     84   4.17000000e-01   1.008           0
-    2127 WATR 424  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2128 WATR 424  HOH  HT     84   4.17000000e-01   1.008           0
-    2129 WATR 424  HOH  HT     84   4.17000000e-01   1.008           0
-    2130 WATR 425  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2131 WATR 425  HOH  HT     84   4.17000000e-01   1.008           0
-    2132 WATR 425  HOH  HT     84   4.17000000e-01   1.008           0
-    2133 WATR 426  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2134 WATR 426  HOH  HT     84   4.17000000e-01   1.008           0
-    2135 WATR 426  HOH  HT     84   4.17000000e-01   1.008           0
-    2136 WATR 427  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2137 WATR 427  HOH  HT     84   4.17000000e-01   1.008           0
-    2138 WATR 427  HOH  HT     84   4.17000000e-01   1.008           0
-    2139 WATR 428  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2140 WATR 428  HOH  HT     84   4.17000000e-01   1.008           0
-    2141 WATR 428  HOH  HT     84   4.17000000e-01   1.008           0
-    2142 WATR 429  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2143 WATR 429  HOH  HT     84   4.17000000e-01   1.008           0
-    2144 WATR 429  HOH  HT     84   4.17000000e-01   1.008           0
-    2145 WATR 430  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2146 WATR 430  HOH  HT     84   4.17000000e-01   1.008           0
-    2147 WATR 430  HOH  HT     84   4.17000000e-01   1.008           0
-    2148 WATR 431  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2149 WATR 431  HOH  HT     84   4.17000000e-01   1.008           0
-    2150 WATR 431  HOH  HT     84   4.17000000e-01   1.008           0
-    2151 WATR 432  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2152 WATR 432  HOH  HT     84   4.17000000e-01   1.008           0
-    2153 WATR 432  HOH  HT     84   4.17000000e-01   1.008           0
-    2154 WATR 433  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2155 WATR 433  HOH  HT     84   4.17000000e-01   1.008           0
-    2156 WATR 433  HOH  HT     84   4.17000000e-01   1.008           0
-    2157 WATR 434  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2158 WATR 434  HOH  HT     84   4.17000000e-01   1.008           0
-    2159 WATR 434  HOH  HT     84   4.17000000e-01   1.008           0
-    2160 WATR 435  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2161 WATR 435  HOH  HT     84   4.17000000e-01   1.008           0
-    2162 WATR 435  HOH  HT     84   4.17000000e-01   1.008           0
-    2163 WATR 436  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2164 WATR 436  HOH  HT     84   4.17000000e-01   1.008           0
-    2165 WATR 436  HOH  HT     84   4.17000000e-01   1.008           0
-    2166 WATR 437  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2167 WATR 437  HOH  HT     84   4.17000000e-01   1.008           0
-    2168 WATR 437  HOH  HT     84   4.17000000e-01   1.008           0
-    2169 WATR 438  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2170 WATR 438  HOH  HT     84   4.17000000e-01   1.008           0
-    2171 WATR 438  HOH  HT     84   4.17000000e-01   1.008           0
-    2172 WATR 439  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2173 WATR 439  HOH  HT     84   4.17000000e-01   1.008           0
-    2174 WATR 439  HOH  HT     84   4.17000000e-01   1.008           0
-    2175 WATR 440  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2176 WATR 440  HOH  HT     84   4.17000000e-01   1.008           0
-    2177 WATR 440  HOH  HT     84   4.17000000e-01   1.008           0
-    2178 WATR 441  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2179 WATR 441  HOH  HT     84   4.17000000e-01   1.008           0
-    2180 WATR 441  HOH  HT     84   4.17000000e-01   1.008           0
-    2181 WATR 442  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2182 WATR 442  HOH  HT     84   4.17000000e-01   1.008           0
-    2183 WATR 442  HOH  HT     84   4.17000000e-01   1.008           0
-    2184 WATR 443  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2185 WATR 443  HOH  HT     84   4.17000000e-01   1.008           0
-    2186 WATR 443  HOH  HT     84   4.17000000e-01   1.008           0
-    2187 WATR 444  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2188 WATR 444  HOH  HT     84   4.17000000e-01   1.008           0
-    2189 WATR 444  HOH  HT     84   4.17000000e-01   1.008           0
-    2190 WATR 445  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2191 WATR 445  HOH  HT     84   4.17000000e-01   1.008           0
-    2192 WATR 445  HOH  HT     84   4.17000000e-01   1.008           0
-    2193 WATR 446  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2194 WATR 446  HOH  HT     84   4.17000000e-01   1.008           0
-    2195 WATR 446  HOH  HT     84   4.17000000e-01   1.008           0
-    2196 WATR 447  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2197 WATR 447  HOH  HT     84   4.17000000e-01   1.008           0
-    2198 WATR 447  HOH  HT     84   4.17000000e-01   1.008           0
-    2199 WATR 448  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2200 WATR 448  HOH  HT     84   4.17000000e-01   1.008           0
-    2201 WATR 448  HOH  HT     84   4.17000000e-01   1.008           0
-    2202 WATR 449  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2203 WATR 449  HOH  HT     84   4.17000000e-01   1.008           0
-    2204 WATR 449  HOH  HT     84   4.17000000e-01   1.008           0
-    2205 WATR 450  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2206 WATR 450  HOH  HT     84   4.17000000e-01   1.008           0
-    2207 WATR 450  HOH  HT     84   4.17000000e-01   1.008           0
-    2208 WATR 451  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2209 WATR 451  HOH  HT     84   4.17000000e-01   1.008           0
-    2210 WATR 451  HOH  HT     84   4.17000000e-01   1.008           0
-    2211 WATR 452  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2212 WATR 452  HOH  HT     84   4.17000000e-01   1.008           0
-    2213 WATR 452  HOH  HT     84   4.17000000e-01   1.008           0
-    2214 WATR 453  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2215 WATR 453  HOH  HT     84   4.17000000e-01   1.008           0
-    2216 WATR 453  HOH  HT     84   4.17000000e-01   1.008           0
-    2217 WATR 454  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2218 WATR 454  HOH  HT     84   4.17000000e-01   1.008           0
-    2219 WATR 454  HOH  HT     84   4.17000000e-01   1.008           0
-    2220 WATR 455  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2221 WATR 455  HOH  HT     84   4.17000000e-01   1.008           0
-    2222 WATR 455  HOH  HT     84   4.17000000e-01   1.008           0
-    2223 WATR 456  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2224 WATR 456  HOH  HT     84   4.17000000e-01   1.008           0
-    2225 WATR 456  HOH  HT     84   4.17000000e-01   1.008           0
-    2226 WATR 457  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2227 WATR 457  HOH  HT     84   4.17000000e-01   1.008           0
-    2228 WATR 457  HOH  HT     84   4.17000000e-01   1.008           0
-    2229 WATR 458  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2230 WATR 458  HOH  HT     84   4.17000000e-01   1.008           0
-    2231 WATR 458  HOH  HT     84   4.17000000e-01   1.008           0
-    2232 WATR 459  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2233 WATR 459  HOH  HT     84   4.17000000e-01   1.008           0
-    2234 WATR 459  HOH  HT     84   4.17000000e-01   1.008           0
-    2235 WATR 460  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2236 WATR 460  HOH  HT     84   4.17000000e-01   1.008           0
-    2237 WATR 460  HOH  HT     84   4.17000000e-01   1.008           0
-    2238 WATR 461  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2239 WATR 461  HOH  HT     84   4.17000000e-01   1.008           0
-    2240 WATR 461  HOH  HT     84   4.17000000e-01   1.008           0
-    2241 WATR 462  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2242 WATR 462  HOH  HT     84   4.17000000e-01   1.008           0
-    2243 WATR 462  HOH  HT     84   4.17000000e-01   1.008           0
-    2244 WATR 463  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2245 WATR 463  HOH  HT     84   4.17000000e-01   1.008           0
-    2246 WATR 463  HOH  HT     84   4.17000000e-01   1.008           0
-    2247 WATR 464  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2248 WATR 464  HOH  HT     84   4.17000000e-01   1.008           0
-    2249 WATR 464  HOH  HT     84   4.17000000e-01   1.008           0
-    2250 WATR 465  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2251 WATR 465  HOH  HT     84   4.17000000e-01   1.008           0
-    2252 WATR 465  HOH  HT     84   4.17000000e-01   1.008           0
-    2253 WATR 466  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2254 WATR 466  HOH  HT     84   4.17000000e-01   1.008           0
-    2255 WATR 466  HOH  HT     84   4.17000000e-01   1.008           0
-    2256 WATR 467  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2257 WATR 467  HOH  HT     84   4.17000000e-01   1.008           0
-    2258 WATR 467  HOH  HT     84   4.17000000e-01   1.008           0
-    2259 WATR 468  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2260 WATR 468  HOH  HT     84   4.17000000e-01   1.008           0
-    2261 WATR 468  HOH  HT     84   4.17000000e-01   1.008           0
-    2262 WATR 469  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2263 WATR 469  HOH  HT     84   4.17000000e-01   1.008           0
-    2264 WATR 469  HOH  HT     84   4.17000000e-01   1.008           0
-    2265 WATR 470  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2266 WATR 470  HOH  HT     84   4.17000000e-01   1.008           0
-    2267 WATR 470  HOH  HT     84   4.17000000e-01   1.008           0
-    2268 WATR 471  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2269 WATR 471  HOH  HT     84   4.17000000e-01   1.008           0
-    2270 WATR 471  HOH  HT     84   4.17000000e-01   1.008           0
-    2271 WATR 472  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2272 WATR 472  HOH  HT     84   4.17000000e-01   1.008           0
-    2273 WATR 472  HOH  HT     84   4.17000000e-01   1.008           0
-    2274 WATR 473  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2275 WATR 473  HOH  HT     84   4.17000000e-01   1.008           0
-    2276 WATR 473  HOH  HT     84   4.17000000e-01   1.008           0
-    2277 WATR 474  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2278 WATR 474  HOH  HT     84   4.17000000e-01   1.008           0
-    2279 WATR 474  HOH  HT     84   4.17000000e-01   1.008           0
-    2280 WATR 475  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2281 WATR 475  HOH  HT     84   4.17000000e-01   1.008           0
-    2282 WATR 475  HOH  HT     84   4.17000000e-01   1.008           0
-    2283 WATR 476  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2284 WATR 476  HOH  HT     84   4.17000000e-01   1.008           0
-    2285 WATR 476  HOH  HT     84   4.17000000e-01   1.008           0
-    2286 WATR 477  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2287 WATR 477  HOH  HT     84   4.17000000e-01   1.008           0
-    2288 WATR 477  HOH  HT     84   4.17000000e-01   1.008           0
-    2289 WATR 478  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2290 WATR 478  HOH  HT     84   4.17000000e-01   1.008           0
-    2291 WATR 478  HOH  HT     84   4.17000000e-01   1.008           0
-    2292 WATR 479  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2293 WATR 479  HOH  HT     84   4.17000000e-01   1.008           0
-    2294 WATR 479  HOH  HT     84   4.17000000e-01   1.008           0
-    2295 WATR 480  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2296 WATR 480  HOH  HT     84   4.17000000e-01   1.008           0
-    2297 WATR 480  HOH  HT     84   4.17000000e-01   1.008           0
-    2298 WATR 481  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2299 WATR 481  HOH  HT     84   4.17000000e-01   1.008           0
-    2300 WATR 481  HOH  HT     84   4.17000000e-01   1.008           0
-    2301 WATR 482  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2302 WATR 482  HOH  HT     84   4.17000000e-01   1.008           0
-    2303 WATR 482  HOH  HT     84   4.17000000e-01   1.008           0
-    2304 WATR 483  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2305 WATR 483  HOH  HT     84   4.17000000e-01   1.008           0
-    2306 WATR 483  HOH  HT     84   4.17000000e-01   1.008           0
-    2307 WATR 484  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2308 WATR 484  HOH  HT     84   4.17000000e-01   1.008           0
-    2309 WATR 484  HOH  HT     84   4.17000000e-01   1.008           0
-    2310 WATR 485  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2311 WATR 485  HOH  HT     84   4.17000000e-01   1.008           0
-    2312 WATR 485  HOH  HT     84   4.17000000e-01   1.008           0
-    2313 WATR 486  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2314 WATR 486  HOH  HT     84   4.17000000e-01   1.008           0
-    2315 WATR 486  HOH  HT     84   4.17000000e-01   1.008           0
-    2316 WATR 487  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2317 WATR 487  HOH  HT     84   4.17000000e-01   1.008           0
-    2318 WATR 487  HOH  HT     84   4.17000000e-01   1.008           0
-    2319 WATR 488  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2320 WATR 488  HOH  HT     84   4.17000000e-01   1.008           0
-    2321 WATR 488  HOH  HT     84   4.17000000e-01   1.008           0
-    2322 WATR 489  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2323 WATR 489  HOH  HT     84   4.17000000e-01   1.008           0
-    2324 WATR 489  HOH  HT     84   4.17000000e-01   1.008           0
-    2325 WATR 490  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2326 WATR 490  HOH  HT     84   4.17000000e-01   1.008           0
-    2327 WATR 490  HOH  HT     84   4.17000000e-01   1.008           0
-    2328 WATR 491  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2329 WATR 491  HOH  HT     84   4.17000000e-01   1.008           0
-    2330 WATR 491  HOH  HT     84   4.17000000e-01   1.008           0
-    2331 WATR 492  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2332 WATR 492  HOH  HT     84   4.17000000e-01   1.008           0
-    2333 WATR 492  HOH  HT     84   4.17000000e-01   1.008           0
-    2334 WATR 493  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2335 WATR 493  HOH  HT     84   4.17000000e-01   1.008           0
-    2336 WATR 493  HOH  HT     84   4.17000000e-01   1.008           0
-    2337 WATR 494  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2338 WATR 494  HOH  HT     84   4.17000000e-01   1.008           0
-    2339 WATR 494  HOH  HT     84   4.17000000e-01   1.008           0
-    2340 WATR 495  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2341 WATR 495  HOH  HT     84   4.17000000e-01   1.008           0
-    2342 WATR 495  HOH  HT     84   4.17000000e-01   1.008           0
-    2343 WATR 496  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2344 WATR 496  HOH  HT     84   4.17000000e-01   1.008           0
-    2345 WATR 496  HOH  HT     84   4.17000000e-01   1.008           0
-    2346 WATR 497  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2347 WATR 497  HOH  HT     84   4.17000000e-01   1.008           0
-    2348 WATR 497  HOH  HT     84   4.17000000e-01   1.008           0
-    2349 WATR 498  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2350 WATR 498  HOH  HT     84   4.17000000e-01   1.008           0
-    2351 WATR 498  HOH  HT     84   4.17000000e-01   1.008           0
-    2352 WATR 499  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2353 WATR 499  HOH  HT     84   4.17000000e-01   1.008           0
-    2354 WATR 499  HOH  HT     84   4.17000000e-01   1.008           0
-    2355 WATR 500  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2356 WATR 500  HOH  HT     84   4.17000000e-01   1.008           0
-    2357 WATR 500  HOH  HT     84   4.17000000e-01   1.008           0
-    2358 WATR 501  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2359 WATR 501  HOH  HT     84   4.17000000e-01   1.008           0
-    2360 WATR 501  HOH  HT     84   4.17000000e-01   1.008           0
-    2361 WATR 502  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2362 WATR 502  HOH  HT     84   4.17000000e-01   1.008           0
-    2363 WATR 502  HOH  HT     84   4.17000000e-01   1.008           0
-    2364 SALT 3    ION  SOD    87   1.00000000e+00 22.9897           0
-    2365 WATR 503  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2366 WATR 503  HOH  HT     84   4.17000000e-01   1.008           0
+     994 WATR 46   HOH  HT     84   4.17000000e-01   1.008           0
+     995 SALT 2    ION  SOD    87   1.00000000e+00 22.9897           0
+     996 WATR 47   HOH  OT     85  -8.34000000e-01 15.9994           0
+     997 WATR 47   HOH  HT     84   4.17000000e-01   1.008           0
+     998 WATR 47   HOH  HT     84   4.17000000e-01   1.008           0
+     999 WATR 48   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1000 WATR 48   HOH  HT     84   4.17000000e-01   1.008           0
+    1001 WATR 48   HOH  HT     84   4.17000000e-01   1.008           0
+    1002 WATR 49   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1003 WATR 49   HOH  HT     84   4.17000000e-01   1.008           0
+    1004 WATR 49   HOH  HT     84   4.17000000e-01   1.008           0
+    1005 WATR 50   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1006 WATR 50   HOH  HT     84   4.17000000e-01   1.008           0
+    1007 WATR 50   HOH  HT     84   4.17000000e-01   1.008           0
+    1008 WATR 51   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1009 WATR 51   HOH  HT     84   4.17000000e-01   1.008           0
+    1010 WATR 51   HOH  HT     84   4.17000000e-01   1.008           0
+    1011 WATR 52   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1012 WATR 52   HOH  HT     84   4.17000000e-01   1.008           0
+    1013 WATR 52   HOH  HT     84   4.17000000e-01   1.008           0
+    1014 WATR 53   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1015 WATR 53   HOH  HT     84   4.17000000e-01   1.008           0
+    1016 WATR 53   HOH  HT     84   4.17000000e-01   1.008           0
+    1017 WATR 54   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1018 WATR 54   HOH  HT     84   4.17000000e-01   1.008           0
+    1019 WATR 54   HOH  HT     84   4.17000000e-01   1.008           0
+    1020 WATR 55   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1021 WATR 55   HOH  HT     84   4.17000000e-01   1.008           0
+    1022 WATR 55   HOH  HT     84   4.17000000e-01   1.008           0
+    1023 WATR 56   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1024 WATR 56   HOH  HT     84   4.17000000e-01   1.008           0
+    1025 WATR 56   HOH  HT     84   4.17000000e-01   1.008           0
+    1026 WATR 57   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1027 WATR 57   HOH  HT     84   4.17000000e-01   1.008           0
+    1028 WATR 57   HOH  HT     84   4.17000000e-01   1.008           0
+    1029 WATR 58   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1030 WATR 58   HOH  HT     84   4.17000000e-01   1.008           0
+    1031 WATR 58   HOH  HT     84   4.17000000e-01   1.008           0
+    1032 WATR 59   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1033 WATR 59   HOH  HT     84   4.17000000e-01   1.008           0
+    1034 WATR 59   HOH  HT     84   4.17000000e-01   1.008           0
+    1035 WATR 60   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1036 WATR 60   HOH  HT     84   4.17000000e-01   1.008           0
+    1037 WATR 60   HOH  HT     84   4.17000000e-01   1.008           0
+    1038 WATR 61   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1039 WATR 61   HOH  HT     84   4.17000000e-01   1.008           0
+    1040 WATR 61   HOH  HT     84   4.17000000e-01   1.008           0
+    1041 WATR 62   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1042 WATR 62   HOH  HT     84   4.17000000e-01   1.008           0
+    1043 WATR 62   HOH  HT     84   4.17000000e-01   1.008           0
+    1044 WATR 63   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1045 WATR 63   HOH  HT     84   4.17000000e-01   1.008           0
+    1046 WATR 63   HOH  HT     84   4.17000000e-01   1.008           0
+    1047 WATR 64   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1048 WATR 64   HOH  HT     84   4.17000000e-01   1.008           0
+    1049 WATR 64   HOH  HT     84   4.17000000e-01   1.008           0
+    1050 WATR 65   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1051 WATR 65   HOH  HT     84   4.17000000e-01   1.008           0
+    1052 WATR 65   HOH  HT     84   4.17000000e-01   1.008           0
+    1053 WATR 66   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1054 WATR 66   HOH  HT     84   4.17000000e-01   1.008           0
+    1055 WATR 66   HOH  HT     84   4.17000000e-01   1.008           0
+    1056 WATR 67   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1057 WATR 67   HOH  HT     84   4.17000000e-01   1.008           0
+    1058 WATR 67   HOH  HT     84   4.17000000e-01   1.008           0
+    1059 WATR 68   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1060 WATR 68   HOH  HT     84   4.17000000e-01   1.008           0
+    1061 WATR 68   HOH  HT     84   4.17000000e-01   1.008           0
+    1062 WATR 69   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1063 WATR 69   HOH  HT     84   4.17000000e-01   1.008           0
+    1064 WATR 69   HOH  HT     84   4.17000000e-01   1.008           0
+    1065 WATR 70   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1066 WATR 70   HOH  HT     84   4.17000000e-01   1.008           0
+    1067 WATR 70   HOH  HT     84   4.17000000e-01   1.008           0
+    1068 WATR 71   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1069 WATR 71   HOH  HT     84   4.17000000e-01   1.008           0
+    1070 WATR 71   HOH  HT     84   4.17000000e-01   1.008           0
+    1071 WATR 72   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1072 WATR 72   HOH  HT     84   4.17000000e-01   1.008           0
+    1073 WATR 72   HOH  HT     84   4.17000000e-01   1.008           0
+    1074 WATR 73   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1075 WATR 73   HOH  HT     84   4.17000000e-01   1.008           0
+    1076 WATR 73   HOH  HT     84   4.17000000e-01   1.008           0
+    1077 WATR 74   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1078 WATR 74   HOH  HT     84   4.17000000e-01   1.008           0
+    1079 WATR 74   HOH  HT     84   4.17000000e-01   1.008           0
+    1080 WATR 75   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1081 WATR 75   HOH  HT     84   4.17000000e-01   1.008           0
+    1082 WATR 75   HOH  HT     84   4.17000000e-01   1.008           0
+    1083 WATR 76   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1084 WATR 76   HOH  HT     84   4.17000000e-01   1.008           0
+    1085 WATR 76   HOH  HT     84   4.17000000e-01   1.008           0
+    1086 WATR 77   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1087 WATR 77   HOH  HT     84   4.17000000e-01   1.008           0
+    1088 WATR 77   HOH  HT     84   4.17000000e-01   1.008           0
+    1089 WATR 78   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1090 WATR 78   HOH  HT     84   4.17000000e-01   1.008           0
+    1091 WATR 78   HOH  HT     84   4.17000000e-01   1.008           0
+    1092 WATR 79   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1093 WATR 79   HOH  HT     84   4.17000000e-01   1.008           0
+    1094 WATR 79   HOH  HT     84   4.17000000e-01   1.008           0
+    1095 WATR 80   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1096 WATR 80   HOH  HT     84   4.17000000e-01   1.008           0
+    1097 WATR 80   HOH  HT     84   4.17000000e-01   1.008           0
+    1098 WATR 81   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1099 WATR 81   HOH  HT     84   4.17000000e-01   1.008           0
+    1100 WATR 81   HOH  HT     84   4.17000000e-01   1.008           0
+    1101 WATR 82   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1102 WATR 82   HOH  HT     84   4.17000000e-01   1.008           0
+    1103 WATR 82   HOH  HT     84   4.17000000e-01   1.008           0
+    1104 WATR 83   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1105 WATR 83   HOH  HT     84   4.17000000e-01   1.008           0
+    1106 WATR 83   HOH  HT     84   4.17000000e-01   1.008           0
+    1107 WATR 84   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1108 WATR 84   HOH  HT     84   4.17000000e-01   1.008           0
+    1109 WATR 84   HOH  HT     84   4.17000000e-01   1.008           0
+    1110 WATR 85   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1111 WATR 85   HOH  HT     84   4.17000000e-01   1.008           0
+    1112 WATR 85   HOH  HT     84   4.17000000e-01   1.008           0
+    1113 WATR 86   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1114 WATR 86   HOH  HT     84   4.17000000e-01   1.008           0
+    1115 WATR 86   HOH  HT     84   4.17000000e-01   1.008           0
+    1116 WATR 87   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1117 WATR 87   HOH  HT     84   4.17000000e-01   1.008           0
+    1118 WATR 87   HOH  HT     84   4.17000000e-01   1.008           0
+    1119 WATR 88   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1120 WATR 88   HOH  HT     84   4.17000000e-01   1.008           0
+    1121 WATR 88   HOH  HT     84   4.17000000e-01   1.008           0
+    1122 WATR 89   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1123 WATR 89   HOH  HT     84   4.17000000e-01   1.008           0
+    1124 WATR 89   HOH  HT     84   4.17000000e-01   1.008           0
+    1125 WATR 90   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1126 WATR 90   HOH  HT     84   4.17000000e-01   1.008           0
+    1127 WATR 90   HOH  HT     84   4.17000000e-01   1.008           0
+    1128 WATR 91   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1129 WATR 91   HOH  HT     84   4.17000000e-01   1.008           0
+    1130 WATR 91   HOH  HT     84   4.17000000e-01   1.008           0
+    1131 WATR 92   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1132 WATR 92   HOH  HT     84   4.17000000e-01   1.008           0
+    1133 WATR 92   HOH  HT     84   4.17000000e-01   1.008           0
+    1134 WATR 93   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1135 WATR 93   HOH  HT     84   4.17000000e-01   1.008           0
+    1136 WATR 93   HOH  HT     84   4.17000000e-01   1.008           0
+    1137 WATR 94   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1138 WATR 94   HOH  HT     84   4.17000000e-01   1.008           0
+    1139 WATR 94   HOH  HT     84   4.17000000e-01   1.008           0
+    1140 WATR 95   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1141 WATR 95   HOH  HT     84   4.17000000e-01   1.008           0
+    1142 WATR 95   HOH  HT     84   4.17000000e-01   1.008           0
+    1143 WATR 96   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1144 WATR 96   HOH  HT     84   4.17000000e-01   1.008           0
+    1145 WATR 96   HOH  HT     84   4.17000000e-01   1.008           0
+    1146 WATR 97   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1147 WATR 97   HOH  HT     84   4.17000000e-01   1.008           0
+    1148 WATR 97   HOH  HT     84   4.17000000e-01   1.008           0
+    1149 WATR 98   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1150 WATR 98   HOH  HT     84   4.17000000e-01   1.008           0
+    1151 WATR 98   HOH  HT     84   4.17000000e-01   1.008           0
+    1152 WATR 99   HOH  OT     85  -8.34000000e-01 15.9994           0
+    1153 WATR 99   HOH  HT     84   4.17000000e-01   1.008           0
+    1154 WATR 99   HOH  HT     84   4.17000000e-01   1.008           0
+    1155 WATR 100  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1156 WATR 100  HOH  HT     84   4.17000000e-01   1.008           0
+    1157 WATR 100  HOH  HT     84   4.17000000e-01   1.008           0
+    1158 WATR 101  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1159 WATR 101  HOH  HT     84   4.17000000e-01   1.008           0
+    1160 WATR 101  HOH  HT     84   4.17000000e-01   1.008           0
+    1161 WATR 102  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1162 WATR 102  HOH  HT     84   4.17000000e-01   1.008           0
+    1163 WATR 102  HOH  HT     84   4.17000000e-01   1.008           0
+    1164 WATR 103  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1165 WATR 103  HOH  HT     84   4.17000000e-01   1.008           0
+    1166 WATR 103  HOH  HT     84   4.17000000e-01   1.008           0
+    1167 WATR 104  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1168 WATR 104  HOH  HT     84   4.17000000e-01   1.008           0
+    1169 WATR 104  HOH  HT     84   4.17000000e-01   1.008           0
+    1170 WATR 105  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1171 WATR 105  HOH  HT     84   4.17000000e-01   1.008           0
+    1172 WATR 105  HOH  HT     84   4.17000000e-01   1.008           0
+    1173 WATR 106  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1174 WATR 106  HOH  HT     84   4.17000000e-01   1.008           0
+    1175 WATR 106  HOH  HT     84   4.17000000e-01   1.008           0
+    1176 WATR 107  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1177 WATR 107  HOH  HT     84   4.17000000e-01   1.008           0
+    1178 WATR 107  HOH  HT     84   4.17000000e-01   1.008           0
+    1179 WATR 108  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1180 WATR 108  HOH  HT     84   4.17000000e-01   1.008           0
+    1181 WATR 108  HOH  HT     84   4.17000000e-01   1.008           0
+    1182 WATR 109  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1183 WATR 109  HOH  HT     84   4.17000000e-01   1.008           0
+    1184 WATR 109  HOH  HT     84   4.17000000e-01   1.008           0
+    1185 WATR 110  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1186 WATR 110  HOH  HT     84   4.17000000e-01   1.008           0
+    1187 WATR 110  HOH  HT     84   4.17000000e-01   1.008           0
+    1188 WATR 111  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1189 WATR 111  HOH  HT     84   4.17000000e-01   1.008           0
+    1190 WATR 111  HOH  HT     84   4.17000000e-01   1.008           0
+    1191 WATR 112  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1192 WATR 112  HOH  HT     84   4.17000000e-01   1.008           0
+    1193 WATR 112  HOH  HT     84   4.17000000e-01   1.008           0
+    1194 WATR 113  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1195 WATR 113  HOH  HT     84   4.17000000e-01   1.008           0
+    1196 WATR 113  HOH  HT     84   4.17000000e-01   1.008           0
+    1197 WATR 114  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1198 WATR 114  HOH  HT     84   4.17000000e-01   1.008           0
+    1199 WATR 114  HOH  HT     84   4.17000000e-01   1.008           0
+    1200 WATR 115  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1201 WATR 115  HOH  HT     84   4.17000000e-01   1.008           0
+    1202 WATR 115  HOH  HT     84   4.17000000e-01   1.008           0
+    1203 WATR 116  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1204 WATR 116  HOH  HT     84   4.17000000e-01   1.008           0
+    1205 WATR 116  HOH  HT     84   4.17000000e-01   1.008           0
+    1206 WATR 117  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1207 WATR 117  HOH  HT     84   4.17000000e-01   1.008           0
+    1208 WATR 117  HOH  HT     84   4.17000000e-01   1.008           0
+    1209 WATR 118  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1210 WATR 118  HOH  HT     84   4.17000000e-01   1.008           0
+    1211 WATR 118  HOH  HT     84   4.17000000e-01   1.008           0
+    1212 WATR 119  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1213 WATR 119  HOH  HT     84   4.17000000e-01   1.008           0
+    1214 WATR 119  HOH  HT     84   4.17000000e-01   1.008           0
+    1215 WATR 120  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1216 WATR 120  HOH  HT     84   4.17000000e-01   1.008           0
+    1217 WATR 120  HOH  HT     84   4.17000000e-01   1.008           0
+    1218 WATR 121  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1219 WATR 121  HOH  HT     84   4.17000000e-01   1.008           0
+    1220 WATR 121  HOH  HT     84   4.17000000e-01   1.008           0
+    1221 WATR 122  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1222 WATR 122  HOH  HT     84   4.17000000e-01   1.008           0
+    1223 WATR 122  HOH  HT     84   4.17000000e-01   1.008           0
+    1224 WATR 123  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1225 WATR 123  HOH  HT     84   4.17000000e-01   1.008           0
+    1226 WATR 123  HOH  HT     84   4.17000000e-01   1.008           0
+    1227 WATR 124  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1228 WATR 124  HOH  HT     84   4.17000000e-01   1.008           0
+    1229 WATR 124  HOH  HT     84   4.17000000e-01   1.008           0
+    1230 WATR 125  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1231 WATR 125  HOH  HT     84   4.17000000e-01   1.008           0
+    1232 WATR 125  HOH  HT     84   4.17000000e-01   1.008           0
+    1233 WATR 126  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1234 WATR 126  HOH  HT     84   4.17000000e-01   1.008           0
+    1235 WATR 126  HOH  HT     84   4.17000000e-01   1.008           0
+    1236 WATR 127  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1237 WATR 127  HOH  HT     84   4.17000000e-01   1.008           0
+    1238 WATR 127  HOH  HT     84   4.17000000e-01   1.008           0
+    1239 WATR 128  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1240 WATR 128  HOH  HT     84   4.17000000e-01   1.008           0
+    1241 WATR 128  HOH  HT     84   4.17000000e-01   1.008           0
+    1242 WATR 129  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1243 WATR 129  HOH  HT     84   4.17000000e-01   1.008           0
+    1244 WATR 129  HOH  HT     84   4.17000000e-01   1.008           0
+    1245 WATR 130  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1246 WATR 130  HOH  HT     84   4.17000000e-01   1.008           0
+    1247 WATR 130  HOH  HT     84   4.17000000e-01   1.008           0
+    1248 WATR 131  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1249 WATR 131  HOH  HT     84   4.17000000e-01   1.008           0
+    1250 WATR 131  HOH  HT     84   4.17000000e-01   1.008           0
+    1251 WATR 132  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1252 WATR 132  HOH  HT     84   4.17000000e-01   1.008           0
+    1253 WATR 132  HOH  HT     84   4.17000000e-01   1.008           0
+    1254 WATR 133  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1255 WATR 133  HOH  HT     84   4.17000000e-01   1.008           0
+    1256 WATR 133  HOH  HT     84   4.17000000e-01   1.008           0
+    1257 WATR 134  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1258 WATR 134  HOH  HT     84   4.17000000e-01   1.008           0
+    1259 WATR 134  HOH  HT     84   4.17000000e-01   1.008           0
+    1260 WATR 135  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1261 WATR 135  HOH  HT     84   4.17000000e-01   1.008           0
+    1262 WATR 135  HOH  HT     84   4.17000000e-01   1.008           0
+    1263 WATR 136  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1264 WATR 136  HOH  HT     84   4.17000000e-01   1.008           0
+    1265 WATR 136  HOH  HT     84   4.17000000e-01   1.008           0
+    1266 WATR 137  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1267 WATR 137  HOH  HT     84   4.17000000e-01   1.008           0
+    1268 WATR 137  HOH  HT     84   4.17000000e-01   1.008           0
+    1269 WATR 138  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1270 WATR 138  HOH  HT     84   4.17000000e-01   1.008           0
+    1271 WATR 138  HOH  HT     84   4.17000000e-01   1.008           0
+    1272 WATR 139  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1273 WATR 139  HOH  HT     84   4.17000000e-01   1.008           0
+    1274 WATR 139  HOH  HT     84   4.17000000e-01   1.008           0
+    1275 WATR 140  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1276 WATR 140  HOH  HT     84   4.17000000e-01   1.008           0
+    1277 WATR 140  HOH  HT     84   4.17000000e-01   1.008           0
+    1278 WATR 141  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1279 WATR 141  HOH  HT     84   4.17000000e-01   1.008           0
+    1280 WATR 141  HOH  HT     84   4.17000000e-01   1.008           0
+    1281 WATR 142  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1282 WATR 142  HOH  HT     84   4.17000000e-01   1.008           0
+    1283 WATR 142  HOH  HT     84   4.17000000e-01   1.008           0
+    1284 WATR 143  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1285 WATR 143  HOH  HT     84   4.17000000e-01   1.008           0
+    1286 WATR 143  HOH  HT     84   4.17000000e-01   1.008           0
+    1287 WATR 144  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1288 WATR 144  HOH  HT     84   4.17000000e-01   1.008           0
+    1289 WATR 144  HOH  HT     84   4.17000000e-01   1.008           0
+    1290 WATR 145  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1291 WATR 145  HOH  HT     84   4.17000000e-01   1.008           0
+    1292 WATR 145  HOH  HT     84   4.17000000e-01   1.008           0
+    1293 WATR 146  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1294 WATR 146  HOH  HT     84   4.17000000e-01   1.008           0
+    1295 WATR 146  HOH  HT     84   4.17000000e-01   1.008           0
+    1296 WATR 147  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1297 WATR 147  HOH  HT     84   4.17000000e-01   1.008           0
+    1298 WATR 147  HOH  HT     84   4.17000000e-01   1.008           0
+    1299 WATR 148  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1300 WATR 148  HOH  HT     84   4.17000000e-01   1.008           0
+    1301 WATR 148  HOH  HT     84   4.17000000e-01   1.008           0
+    1302 WATR 149  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1303 WATR 149  HOH  HT     84   4.17000000e-01   1.008           0
+    1304 WATR 149  HOH  HT     84   4.17000000e-01   1.008           0
+    1305 WATR 150  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1306 WATR 150  HOH  HT     84   4.17000000e-01   1.008           0
+    1307 WATR 150  HOH  HT     84   4.17000000e-01   1.008           0
+    1308 WATR 151  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1309 WATR 151  HOH  HT     84   4.17000000e-01   1.008           0
+    1310 WATR 151  HOH  HT     84   4.17000000e-01   1.008           0
+    1311 WATR 152  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1312 WATR 152  HOH  HT     84   4.17000000e-01   1.008           0
+    1313 WATR 152  HOH  HT     84   4.17000000e-01   1.008           0
+    1314 WATR 153  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1315 WATR 153  HOH  HT     84   4.17000000e-01   1.008           0
+    1316 WATR 153  HOH  HT     84   4.17000000e-01   1.008           0
+    1317 WATR 154  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1318 WATR 154  HOH  HT     84   4.17000000e-01   1.008           0
+    1319 WATR 154  HOH  HT     84   4.17000000e-01   1.008           0
+    1320 WATR 155  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1321 WATR 155  HOH  HT     84   4.17000000e-01   1.008           0
+    1322 WATR 155  HOH  HT     84   4.17000000e-01   1.008           0
+    1323 WATR 156  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1324 WATR 156  HOH  HT     84   4.17000000e-01   1.008           0
+    1325 WATR 156  HOH  HT     84   4.17000000e-01   1.008           0
+    1326 WATR 157  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1327 WATR 157  HOH  HT     84   4.17000000e-01   1.008           0
+    1328 WATR 157  HOH  HT     84   4.17000000e-01   1.008           0
+    1329 WATR 158  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1330 WATR 158  HOH  HT     84   4.17000000e-01   1.008           0
+    1331 WATR 158  HOH  HT     84   4.17000000e-01   1.008           0
+    1332 WATR 159  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1333 WATR 159  HOH  HT     84   4.17000000e-01   1.008           0
+    1334 WATR 159  HOH  HT     84   4.17000000e-01   1.008           0
+    1335 WATR 160  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1336 WATR 160  HOH  HT     84   4.17000000e-01   1.008           0
+    1337 WATR 160  HOH  HT     84   4.17000000e-01   1.008           0
+    1338 WATR 161  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1339 WATR 161  HOH  HT     84   4.17000000e-01   1.008           0
+    1340 WATR 161  HOH  HT     84   4.17000000e-01   1.008           0
+    1341 WATR 162  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1342 WATR 162  HOH  HT     84   4.17000000e-01   1.008           0
+    1343 WATR 162  HOH  HT     84   4.17000000e-01   1.008           0
+    1344 WATR 163  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1345 WATR 163  HOH  HT     84   4.17000000e-01   1.008           0
+    1346 WATR 163  HOH  HT     84   4.17000000e-01   1.008           0
+    1347 WATR 164  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1348 WATR 164  HOH  HT     84   4.17000000e-01   1.008           0
+    1349 WATR 164  HOH  HT     84   4.17000000e-01   1.008           0
+    1350 WATR 165  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1351 WATR 165  HOH  HT     84   4.17000000e-01   1.008           0
+    1352 WATR 165  HOH  HT     84   4.17000000e-01   1.008           0
+    1353 WATR 166  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1354 WATR 166  HOH  HT     84   4.17000000e-01   1.008           0
+    1355 WATR 166  HOH  HT     84   4.17000000e-01   1.008           0
+    1356 WATR 167  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1357 WATR 167  HOH  HT     84   4.17000000e-01   1.008           0
+    1358 WATR 167  HOH  HT     84   4.17000000e-01   1.008           0
+    1359 WATR 168  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1360 WATR 168  HOH  HT     84   4.17000000e-01   1.008           0
+    1361 WATR 168  HOH  HT     84   4.17000000e-01   1.008           0
+    1362 WATR 169  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1363 WATR 169  HOH  HT     84   4.17000000e-01   1.008           0
+    1364 WATR 169  HOH  HT     84   4.17000000e-01   1.008           0
+    1365 WATR 170  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1366 WATR 170  HOH  HT     84   4.17000000e-01   1.008           0
+    1367 WATR 170  HOH  HT     84   4.17000000e-01   1.008           0
+    1368 WATR 171  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1369 WATR 171  HOH  HT     84   4.17000000e-01   1.008           0
+    1370 WATR 171  HOH  HT     84   4.17000000e-01   1.008           0
+    1371 WATR 172  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1372 WATR 172  HOH  HT     84   4.17000000e-01   1.008           0
+    1373 WATR 172  HOH  HT     84   4.17000000e-01   1.008           0
+    1374 WATR 173  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1375 WATR 173  HOH  HT     84   4.17000000e-01   1.008           0
+    1376 WATR 173  HOH  HT     84   4.17000000e-01   1.008           0
+    1377 WATR 174  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1378 WATR 174  HOH  HT     84   4.17000000e-01   1.008           0
+    1379 WATR 174  HOH  HT     84   4.17000000e-01   1.008           0
+    1380 WATR 175  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1381 WATR 175  HOH  HT     84   4.17000000e-01   1.008           0
+    1382 WATR 175  HOH  HT     84   4.17000000e-01   1.008           0
+    1383 WATR 176  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1384 WATR 176  HOH  HT     84   4.17000000e-01   1.008           0
+    1385 WATR 176  HOH  HT     84   4.17000000e-01   1.008           0
+    1386 WATR 177  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1387 WATR 177  HOH  HT     84   4.17000000e-01   1.008           0
+    1388 WATR 177  HOH  HT     84   4.17000000e-01   1.008           0
+    1389 WATR 178  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1390 WATR 178  HOH  HT     84   4.17000000e-01   1.008           0
+    1391 WATR 178  HOH  HT     84   4.17000000e-01   1.008           0
+    1392 WATR 179  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1393 WATR 179  HOH  HT     84   4.17000000e-01   1.008           0
+    1394 WATR 179  HOH  HT     84   4.17000000e-01   1.008           0
+    1395 WATR 180  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1396 WATR 180  HOH  HT     84   4.17000000e-01   1.008           0
+    1397 WATR 180  HOH  HT     84   4.17000000e-01   1.008           0
+    1398 WATR 181  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1399 WATR 181  HOH  HT     84   4.17000000e-01   1.008           0
+    1400 WATR 181  HOH  HT     84   4.17000000e-01   1.008           0
+    1401 WATR 182  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1402 WATR 182  HOH  HT     84   4.17000000e-01   1.008           0
+    1403 WATR 182  HOH  HT     84   4.17000000e-01   1.008           0
+    1404 WATR 183  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1405 WATR 183  HOH  HT     84   4.17000000e-01   1.008           0
+    1406 WATR 183  HOH  HT     84   4.17000000e-01   1.008           0
+    1407 WATR 184  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1408 WATR 184  HOH  HT     84   4.17000000e-01   1.008           0
+    1409 WATR 184  HOH  HT     84   4.17000000e-01   1.008           0
+    1410 WATR 185  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1411 WATR 185  HOH  HT     84   4.17000000e-01   1.008           0
+    1412 WATR 185  HOH  HT     84   4.17000000e-01   1.008           0
+    1413 WATR 186  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1414 WATR 186  HOH  HT     84   4.17000000e-01   1.008           0
+    1415 WATR 186  HOH  HT     84   4.17000000e-01   1.008           0
+    1416 WATR 187  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1417 WATR 187  HOH  HT     84   4.17000000e-01   1.008           0
+    1418 WATR 187  HOH  HT     84   4.17000000e-01   1.008           0
+    1419 WATR 188  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1420 WATR 188  HOH  HT     84   4.17000000e-01   1.008           0
+    1421 WATR 188  HOH  HT     84   4.17000000e-01   1.008           0
+    1422 WATR 189  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1423 WATR 189  HOH  HT     84   4.17000000e-01   1.008           0
+    1424 WATR 189  HOH  HT     84   4.17000000e-01   1.008           0
+    1425 WATR 190  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1426 WATR 190  HOH  HT     84   4.17000000e-01   1.008           0
+    1427 WATR 190  HOH  HT     84   4.17000000e-01   1.008           0
+    1428 WATR 191  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1429 WATR 191  HOH  HT     84   4.17000000e-01   1.008           0
+    1430 WATR 191  HOH  HT     84   4.17000000e-01   1.008           0
+    1431 WATR 192  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1432 WATR 192  HOH  HT     84   4.17000000e-01   1.008           0
+    1433 WATR 192  HOH  HT     84   4.17000000e-01   1.008           0
+    1434 SALT 3    ION  SOD    87   1.00000000e+00 22.9897           0
+    1435 WATR 193  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1436 WATR 193  HOH  HT     84   4.17000000e-01   1.008           0
+    1437 WATR 193  HOH  HT     84   4.17000000e-01   1.008           0
+    1438 WATR 194  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1439 WATR 194  HOH  HT     84   4.17000000e-01   1.008           0
+    1440 WATR 194  HOH  HT     84   4.17000000e-01   1.008           0
+    1441 WATR 195  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1442 WATR 195  HOH  HT     84   4.17000000e-01   1.008           0
+    1443 WATR 195  HOH  HT     84   4.17000000e-01   1.008           0
+    1444 WATR 196  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1445 WATR 196  HOH  HT     84   4.17000000e-01   1.008           0
+    1446 WATR 196  HOH  HT     84   4.17000000e-01   1.008           0
+    1447 WATR 197  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1448 WATR 197  HOH  HT     84   4.17000000e-01   1.008           0
+    1449 WATR 197  HOH  HT     84   4.17000000e-01   1.008           0
+    1450 WATR 198  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1451 WATR 198  HOH  HT     84   4.17000000e-01   1.008           0
+    1452 WATR 198  HOH  HT     84   4.17000000e-01   1.008           0
+    1453 WATR 199  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1454 WATR 199  HOH  HT     84   4.17000000e-01   1.008           0
+    1455 WATR 199  HOH  HT     84   4.17000000e-01   1.008           0
+    1456 WATR 200  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1457 WATR 200  HOH  HT     84   4.17000000e-01   1.008           0
+    1458 WATR 200  HOH  HT     84   4.17000000e-01   1.008           0
+    1459 WATR 201  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1460 WATR 201  HOH  HT     84   4.17000000e-01   1.008           0
+    1461 WATR 201  HOH  HT     84   4.17000000e-01   1.008           0
+    1462 WATR 202  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1463 WATR 202  HOH  HT     84   4.17000000e-01   1.008           0
+    1464 WATR 202  HOH  HT     84   4.17000000e-01   1.008           0
+    1465 WATR 203  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1466 WATR 203  HOH  HT     84   4.17000000e-01   1.008           0
+    1467 WATR 203  HOH  HT     84   4.17000000e-01   1.008           0
+    1468 WATR 204  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1469 WATR 204  HOH  HT     84   4.17000000e-01   1.008           0
+    1470 WATR 204  HOH  HT     84   4.17000000e-01   1.008           0
+    1471 WATR 205  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1472 WATR 205  HOH  HT     84   4.17000000e-01   1.008           0
+    1473 WATR 205  HOH  HT     84   4.17000000e-01   1.008           0
+    1474 WATR 206  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1475 WATR 206  HOH  HT     84   4.17000000e-01   1.008           0
+    1476 WATR 206  HOH  HT     84   4.17000000e-01   1.008           0
+    1477 WATR 207  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1478 WATR 207  HOH  HT     84   4.17000000e-01   1.008           0
+    1479 WATR 207  HOH  HT     84   4.17000000e-01   1.008           0
+    1480 WATR 208  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1481 WATR 208  HOH  HT     84   4.17000000e-01   1.008           0
+    1482 WATR 208  HOH  HT     84   4.17000000e-01   1.008           0
+    1483 WATR 209  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1484 WATR 209  HOH  HT     84   4.17000000e-01   1.008           0
+    1485 WATR 209  HOH  HT     84   4.17000000e-01   1.008           0
+    1486 WATR 210  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1487 WATR 210  HOH  HT     84   4.17000000e-01   1.008           0
+    1488 WATR 210  HOH  HT     84   4.17000000e-01   1.008           0
+    1489 WATR 211  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1490 WATR 211  HOH  HT     84   4.17000000e-01   1.008           0
+    1491 WATR 211  HOH  HT     84   4.17000000e-01   1.008           0
+    1492 WATR 212  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1493 WATR 212  HOH  HT     84   4.17000000e-01   1.008           0
+    1494 WATR 212  HOH  HT     84   4.17000000e-01   1.008           0
+    1495 WATR 213  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1496 WATR 213  HOH  HT     84   4.17000000e-01   1.008           0
+    1497 WATR 213  HOH  HT     84   4.17000000e-01   1.008           0
+    1498 WATR 214  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1499 WATR 214  HOH  HT     84   4.17000000e-01   1.008           0
+    1500 WATR 214  HOH  HT     84   4.17000000e-01   1.008           0
+    1501 WATR 215  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1502 WATR 215  HOH  HT     84   4.17000000e-01   1.008           0
+    1503 WATR 215  HOH  HT     84   4.17000000e-01   1.008           0
+    1504 WATR 216  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1505 WATR 216  HOH  HT     84   4.17000000e-01   1.008           0
+    1506 WATR 216  HOH  HT     84   4.17000000e-01   1.008           0
+    1507 WATR 217  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1508 WATR 217  HOH  HT     84   4.17000000e-01   1.008           0
+    1509 WATR 217  HOH  HT     84   4.17000000e-01   1.008           0
+    1510 WATR 218  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1511 WATR 218  HOH  HT     84   4.17000000e-01   1.008           0
+    1512 WATR 218  HOH  HT     84   4.17000000e-01   1.008           0
+    1513 WATR 219  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1514 WATR 219  HOH  HT     84   4.17000000e-01   1.008           0
+    1515 WATR 219  HOH  HT     84   4.17000000e-01   1.008           0
+    1516 WATR 220  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1517 WATR 220  HOH  HT     84   4.17000000e-01   1.008           0
+    1518 WATR 220  HOH  HT     84   4.17000000e-01   1.008           0
+    1519 WATR 221  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1520 WATR 221  HOH  HT     84   4.17000000e-01   1.008           0
+    1521 WATR 221  HOH  HT     84   4.17000000e-01   1.008           0
+    1522 WATR 222  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1523 WATR 222  HOH  HT     84   4.17000000e-01   1.008           0
+    1524 WATR 222  HOH  HT     84   4.17000000e-01   1.008           0
+    1525 WATR 223  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1526 WATR 223  HOH  HT     84   4.17000000e-01   1.008           0
+    1527 WATR 223  HOH  HT     84   4.17000000e-01   1.008           0
+    1528 WATR 224  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1529 WATR 224  HOH  HT     84   4.17000000e-01   1.008           0
+    1530 WATR 224  HOH  HT     84   4.17000000e-01   1.008           0
+    1531 WATR 225  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1532 WATR 225  HOH  HT     84   4.17000000e-01   1.008           0
+    1533 WATR 225  HOH  HT     84   4.17000000e-01   1.008           0
+    1534 WATR 226  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1535 WATR 226  HOH  HT     84   4.17000000e-01   1.008           0
+    1536 WATR 226  HOH  HT     84   4.17000000e-01   1.008           0
+    1537 WATR 227  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1538 WATR 227  HOH  HT     84   4.17000000e-01   1.008           0
+    1539 WATR 227  HOH  HT     84   4.17000000e-01   1.008           0
+    1540 WATR 228  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1541 WATR 228  HOH  HT     84   4.17000000e-01   1.008           0
+    1542 WATR 228  HOH  HT     84   4.17000000e-01   1.008           0
+    1543 WATR 229  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1544 WATR 229  HOH  HT     84   4.17000000e-01   1.008           0
+    1545 WATR 229  HOH  HT     84   4.17000000e-01   1.008           0
+    1546 WATR 230  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1547 WATR 230  HOH  HT     84   4.17000000e-01   1.008           0
+    1548 WATR 230  HOH  HT     84   4.17000000e-01   1.008           0
+    1549 WATR 231  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1550 WATR 231  HOH  HT     84   4.17000000e-01   1.008           0
+    1551 WATR 231  HOH  HT     84   4.17000000e-01   1.008           0
+    1552 WATR 232  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1553 WATR 232  HOH  HT     84   4.17000000e-01   1.008           0
+    1554 WATR 232  HOH  HT     84   4.17000000e-01   1.008           0
+    1555 WATR 233  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1556 WATR 233  HOH  HT     84   4.17000000e-01   1.008           0
+    1557 WATR 233  HOH  HT     84   4.17000000e-01   1.008           0
+    1558 WATR 234  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1559 WATR 234  HOH  HT     84   4.17000000e-01   1.008           0
+    1560 WATR 234  HOH  HT     84   4.17000000e-01   1.008           0
+    1561 WATR 235  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1562 WATR 235  HOH  HT     84   4.17000000e-01   1.008           0
+    1563 WATR 235  HOH  HT     84   4.17000000e-01   1.008           0
+    1564 WATR 236  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1565 WATR 236  HOH  HT     84   4.17000000e-01   1.008           0
+    1566 WATR 236  HOH  HT     84   4.17000000e-01   1.008           0
+    1567 WATR 237  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1568 WATR 237  HOH  HT     84   4.17000000e-01   1.008           0
+    1569 WATR 237  HOH  HT     84   4.17000000e-01   1.008           0
+    1570 WATR 238  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1571 WATR 238  HOH  HT     84   4.17000000e-01   1.008           0
+    1572 WATR 238  HOH  HT     84   4.17000000e-01   1.008           0
+    1573 WATR 239  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1574 WATR 239  HOH  HT     84   4.17000000e-01   1.008           0
+    1575 WATR 239  HOH  HT     84   4.17000000e-01   1.008           0
+    1576 WATR 240  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1577 WATR 240  HOH  HT     84   4.17000000e-01   1.008           0
+    1578 WATR 240  HOH  HT     84   4.17000000e-01   1.008           0
+    1579 WATR 241  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1580 WATR 241  HOH  HT     84   4.17000000e-01   1.008           0
+    1581 WATR 241  HOH  HT     84   4.17000000e-01   1.008           0
+    1582 WATR 242  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1583 WATR 242  HOH  HT     84   4.17000000e-01   1.008           0
+    1584 WATR 242  HOH  HT     84   4.17000000e-01   1.008           0
+    1585 WATR 243  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1586 WATR 243  HOH  HT     84   4.17000000e-01   1.008           0
+    1587 WATR 243  HOH  HT     84   4.17000000e-01   1.008           0
+    1588 WATR 244  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1589 WATR 244  HOH  HT     84   4.17000000e-01   1.008           0
+    1590 WATR 244  HOH  HT     84   4.17000000e-01   1.008           0
+    1591 WATR 245  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1592 WATR 245  HOH  HT     84   4.17000000e-01   1.008           0
+    1593 WATR 245  HOH  HT     84   4.17000000e-01   1.008           0
+    1594 WATR 246  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1595 WATR 246  HOH  HT     84   4.17000000e-01   1.008           0
+    1596 WATR 246  HOH  HT     84   4.17000000e-01   1.008           0
+    1597 WATR 247  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1598 WATR 247  HOH  HT     84   4.17000000e-01   1.008           0
+    1599 WATR 247  HOH  HT     84   4.17000000e-01   1.008           0
+    1600 WATR 248  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1601 WATR 248  HOH  HT     84   4.17000000e-01   1.008           0
+    1602 WATR 248  HOH  HT     84   4.17000000e-01   1.008           0
+    1603 WATR 249  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1604 WATR 249  HOH  HT     84   4.17000000e-01   1.008           0
+    1605 WATR 249  HOH  HT     84   4.17000000e-01   1.008           0
+    1606 WATR 250  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1607 WATR 250  HOH  HT     84   4.17000000e-01   1.008           0
+    1608 WATR 250  HOH  HT     84   4.17000000e-01   1.008           0
+    1609 WATR 251  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1610 WATR 251  HOH  HT     84   4.17000000e-01   1.008           0
+    1611 WATR 251  HOH  HT     84   4.17000000e-01   1.008           0
+    1612 WATR 252  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1613 WATR 252  HOH  HT     84   4.17000000e-01   1.008           0
+    1614 WATR 252  HOH  HT     84   4.17000000e-01   1.008           0
+    1615 WATR 253  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1616 WATR 253  HOH  HT     84   4.17000000e-01   1.008           0
+    1617 WATR 253  HOH  HT     84   4.17000000e-01   1.008           0
+    1618 WATR 254  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1619 WATR 254  HOH  HT     84   4.17000000e-01   1.008           0
+    1620 WATR 254  HOH  HT     84   4.17000000e-01   1.008           0
+    1621 WATR 255  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1622 WATR 255  HOH  HT     84   4.17000000e-01   1.008           0
+    1623 WATR 255  HOH  HT     84   4.17000000e-01   1.008           0
+    1624 WATR 256  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1625 WATR 256  HOH  HT     84   4.17000000e-01   1.008           0
+    1626 WATR 256  HOH  HT     84   4.17000000e-01   1.008           0
+    1627 WATR 257  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1628 WATR 257  HOH  HT     84   4.17000000e-01   1.008           0
+    1629 WATR 257  HOH  HT     84   4.17000000e-01   1.008           0
+    1630 WATR 258  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1631 WATR 258  HOH  HT     84   4.17000000e-01   1.008           0
+    1632 WATR 258  HOH  HT     84   4.17000000e-01   1.008           0
+    1633 WATR 259  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1634 WATR 259  HOH  HT     84   4.17000000e-01   1.008           0
+    1635 WATR 259  HOH  HT     84   4.17000000e-01   1.008           0
+    1636 WATR 260  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1637 WATR 260  HOH  HT     84   4.17000000e-01   1.008           0
+    1638 WATR 260  HOH  HT     84   4.17000000e-01   1.008           0
+    1639 WATR 261  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1640 WATR 261  HOH  HT     84   4.17000000e-01   1.008           0
+    1641 WATR 261  HOH  HT     84   4.17000000e-01   1.008           0
+    1642 WATR 262  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1643 WATR 262  HOH  HT     84   4.17000000e-01   1.008           0
+    1644 WATR 262  HOH  HT     84   4.17000000e-01   1.008           0
+    1645 WATR 263  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1646 WATR 263  HOH  HT     84   4.17000000e-01   1.008           0
+    1647 WATR 263  HOH  HT     84   4.17000000e-01   1.008           0
+    1648 WATR 264  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1649 WATR 264  HOH  HT     84   4.17000000e-01   1.008           0
+    1650 WATR 264  HOH  HT     84   4.17000000e-01   1.008           0
+    1651 WATR 265  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1652 WATR 265  HOH  HT     84   4.17000000e-01   1.008           0
+    1653 WATR 265  HOH  HT     84   4.17000000e-01   1.008           0
+    1654 WATR 266  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1655 WATR 266  HOH  HT     84   4.17000000e-01   1.008           0
+    1656 WATR 266  HOH  HT     84   4.17000000e-01   1.008           0
+    1657 WATR 267  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1658 WATR 267  HOH  HT     84   4.17000000e-01   1.008           0
+    1659 WATR 267  HOH  HT     84   4.17000000e-01   1.008           0
+    1660 WATR 268  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1661 WATR 268  HOH  HT     84   4.17000000e-01   1.008           0
+    1662 WATR 268  HOH  HT     84   4.17000000e-01   1.008           0
+    1663 WATR 269  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1664 WATR 269  HOH  HT     84   4.17000000e-01   1.008           0
+    1665 WATR 269  HOH  HT     84   4.17000000e-01   1.008           0
+    1666 WATR 270  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1667 WATR 270  HOH  HT     84   4.17000000e-01   1.008           0
+    1668 WATR 270  HOH  HT     84   4.17000000e-01   1.008           0
+    1669 WATR 271  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1670 WATR 271  HOH  HT     84   4.17000000e-01   1.008           0
+    1671 WATR 271  HOH  HT     84   4.17000000e-01   1.008           0
+    1672 WATR 272  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1673 WATR 272  HOH  HT     84   4.17000000e-01   1.008           0
+    1674 WATR 272  HOH  HT     84   4.17000000e-01   1.008           0
+    1675 WATR 273  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1676 WATR 273  HOH  HT     84   4.17000000e-01   1.008           0
+    1677 WATR 273  HOH  HT     84   4.17000000e-01   1.008           0
+    1678 WATR 274  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1679 WATR 274  HOH  HT     84   4.17000000e-01   1.008           0
+    1680 WATR 274  HOH  HT     84   4.17000000e-01   1.008           0
+    1681 WATR 275  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1682 WATR 275  HOH  HT     84   4.17000000e-01   1.008           0
+    1683 WATR 275  HOH  HT     84   4.17000000e-01   1.008           0
+    1684 WATR 276  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1685 WATR 276  HOH  HT     84   4.17000000e-01   1.008           0
+    1686 WATR 276  HOH  HT     84   4.17000000e-01   1.008           0
+    1687 WATR 277  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1688 WATR 277  HOH  HT     84   4.17000000e-01   1.008           0
+    1689 WATR 277  HOH  HT     84   4.17000000e-01   1.008           0
+    1690 WATR 278  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1691 WATR 278  HOH  HT     84   4.17000000e-01   1.008           0
+    1692 WATR 278  HOH  HT     84   4.17000000e-01   1.008           0
+    1693 WATR 279  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1694 WATR 279  HOH  HT     84   4.17000000e-01   1.008           0
+    1695 WATR 279  HOH  HT     84   4.17000000e-01   1.008           0
+    1696 WATR 280  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1697 WATR 280  HOH  HT     84   4.17000000e-01   1.008           0
+    1698 WATR 280  HOH  HT     84   4.17000000e-01   1.008           0
+    1699 WATR 281  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1700 WATR 281  HOH  HT     84   4.17000000e-01   1.008           0
+    1701 WATR 281  HOH  HT     84   4.17000000e-01   1.008           0
+    1702 WATR 282  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1703 WATR 282  HOH  HT     84   4.17000000e-01   1.008           0
+    1704 WATR 282  HOH  HT     84   4.17000000e-01   1.008           0
+    1705 WATR 283  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1706 WATR 283  HOH  HT     84   4.17000000e-01   1.008           0
+    1707 WATR 283  HOH  HT     84   4.17000000e-01   1.008           0
+    1708 WATR 284  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1709 WATR 284  HOH  HT     84   4.17000000e-01   1.008           0
+    1710 WATR 284  HOH  HT     84   4.17000000e-01   1.008           0
+    1711 WATR 285  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1712 WATR 285  HOH  HT     84   4.17000000e-01   1.008           0
+    1713 WATR 285  HOH  HT     84   4.17000000e-01   1.008           0
+    1714 WATR 286  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1715 WATR 286  HOH  HT     84   4.17000000e-01   1.008           0
+    1716 WATR 286  HOH  HT     84   4.17000000e-01   1.008           0
+    1717 WATR 287  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1718 WATR 287  HOH  HT     84   4.17000000e-01   1.008           0
+    1719 WATR 287  HOH  HT     84   4.17000000e-01   1.008           0
+    1720 WATR 288  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1721 WATR 288  HOH  HT     84   4.17000000e-01   1.008           0
+    1722 WATR 288  HOH  HT     84   4.17000000e-01   1.008           0
+    1723 WATR 289  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1724 WATR 289  HOH  HT     84   4.17000000e-01   1.008           0
+    1725 WATR 289  HOH  HT     84   4.17000000e-01   1.008           0
+    1726 WATR 290  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1727 WATR 290  HOH  HT     84   4.17000000e-01   1.008           0
+    1728 WATR 290  HOH  HT     84   4.17000000e-01   1.008           0
+    1729 WATR 291  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1730 WATR 291  HOH  HT     84   4.17000000e-01   1.008           0
+    1731 WATR 291  HOH  HT     84   4.17000000e-01   1.008           0
+    1732 WATR 292  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1733 WATR 292  HOH  HT     84   4.17000000e-01   1.008           0
+    1734 WATR 292  HOH  HT     84   4.17000000e-01   1.008           0
+    1735 WATR 293  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1736 WATR 293  HOH  HT     84   4.17000000e-01   1.008           0
+    1737 WATR 293  HOH  HT     84   4.17000000e-01   1.008           0
+    1738 WATR 294  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1739 WATR 294  HOH  HT     84   4.17000000e-01   1.008           0
+    1740 WATR 294  HOH  HT     84   4.17000000e-01   1.008           0
+    1741 WATR 295  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1742 WATR 295  HOH  HT     84   4.17000000e-01   1.008           0
+    1743 WATR 295  HOH  HT     84   4.17000000e-01   1.008           0
+    1744 WATR 296  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1745 WATR 296  HOH  HT     84   4.17000000e-01   1.008           0
+    1746 WATR 296  HOH  HT     84   4.17000000e-01   1.008           0
+    1747 WATR 297  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1748 WATR 297  HOH  HT     84   4.17000000e-01   1.008           0
+    1749 WATR 297  HOH  HT     84   4.17000000e-01   1.008           0
+    1750 WATR 298  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1751 WATR 298  HOH  HT     84   4.17000000e-01   1.008           0
+    1752 WATR 298  HOH  HT     84   4.17000000e-01   1.008           0
+    1753 WATR 299  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1754 WATR 299  HOH  HT     84   4.17000000e-01   1.008           0
+    1755 WATR 299  HOH  HT     84   4.17000000e-01   1.008           0
+    1756 WATR 300  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1757 WATR 300  HOH  HT     84   4.17000000e-01   1.008           0
+    1758 WATR 300  HOH  HT     84   4.17000000e-01   1.008           0
+    1759 WATR 301  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1760 WATR 301  HOH  HT     84   4.17000000e-01   1.008           0
+    1761 WATR 301  HOH  HT     84   4.17000000e-01   1.008           0
+    1762 WATR 302  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1763 WATR 302  HOH  HT     84   4.17000000e-01   1.008           0
+    1764 WATR 302  HOH  HT     84   4.17000000e-01   1.008           0
+    1765 WATR 303  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1766 WATR 303  HOH  HT     84   4.17000000e-01   1.008           0
+    1767 WATR 303  HOH  HT     84   4.17000000e-01   1.008           0
+    1768 WATR 304  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1769 WATR 304  HOH  HT     84   4.17000000e-01   1.008           0
+    1770 WATR 304  HOH  HT     84   4.17000000e-01   1.008           0
+    1771 WATR 305  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1772 WATR 305  HOH  HT     84   4.17000000e-01   1.008           0
+    1773 WATR 305  HOH  HT     84   4.17000000e-01   1.008           0
+    1774 WATR 306  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1775 WATR 306  HOH  HT     84   4.17000000e-01   1.008           0
+    1776 WATR 306  HOH  HT     84   4.17000000e-01   1.008           0
+    1777 WATR 307  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1778 WATR 307  HOH  HT     84   4.17000000e-01   1.008           0
+    1779 WATR 307  HOH  HT     84   4.17000000e-01   1.008           0
+    1780 WATR 308  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1781 WATR 308  HOH  HT     84   4.17000000e-01   1.008           0
+    1782 WATR 308  HOH  HT     84   4.17000000e-01   1.008           0
+    1783 WATR 309  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1784 WATR 309  HOH  HT     84   4.17000000e-01   1.008           0
+    1785 WATR 309  HOH  HT     84   4.17000000e-01   1.008           0
+    1786 WATR 310  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1787 WATR 310  HOH  HT     84   4.17000000e-01   1.008           0
+    1788 WATR 310  HOH  HT     84   4.17000000e-01   1.008           0
+    1789 WATR 311  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1790 WATR 311  HOH  HT     84   4.17000000e-01   1.008           0
+    1791 WATR 311  HOH  HT     84   4.17000000e-01   1.008           0
+    1792 WATR 312  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1793 WATR 312  HOH  HT     84   4.17000000e-01   1.008           0
+    1794 WATR 312  HOH  HT     84   4.17000000e-01   1.008           0
+    1795 WATR 313  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1796 WATR 313  HOH  HT     84   4.17000000e-01   1.008           0
+    1797 WATR 313  HOH  HT     84   4.17000000e-01   1.008           0
+    1798 WATR 314  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1799 WATR 314  HOH  HT     84   4.17000000e-01   1.008           0
+    1800 WATR 314  HOH  HT     84   4.17000000e-01   1.008           0
+    1801 WATR 315  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1802 WATR 315  HOH  HT     84   4.17000000e-01   1.008           0
+    1803 WATR 315  HOH  HT     84   4.17000000e-01   1.008           0
+    1804 SALT 4    ION  SOD    87   1.00000000e+00 22.9897           0
+    1805 WATR 316  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1806 WATR 316  HOH  HT     84   4.17000000e-01   1.008           0
+    1807 WATR 316  HOH  HT     84   4.17000000e-01   1.008           0
+    1808 WATR 317  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1809 WATR 317  HOH  HT     84   4.17000000e-01   1.008           0
+    1810 WATR 317  HOH  HT     84   4.17000000e-01   1.008           0
+    1811 WATR 318  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1812 WATR 318  HOH  HT     84   4.17000000e-01   1.008           0
+    1813 WATR 318  HOH  HT     84   4.17000000e-01   1.008           0
+    1814 WATR 319  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1815 WATR 319  HOH  HT     84   4.17000000e-01   1.008           0
+    1816 WATR 319  HOH  HT     84   4.17000000e-01   1.008           0
+    1817 WATR 320  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1818 WATR 320  HOH  HT     84   4.17000000e-01   1.008           0
+    1819 WATR 320  HOH  HT     84   4.17000000e-01   1.008           0
+    1820 WATR 321  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1821 WATR 321  HOH  HT     84   4.17000000e-01   1.008           0
+    1822 WATR 321  HOH  HT     84   4.17000000e-01   1.008           0
+    1823 WATR 322  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1824 WATR 322  HOH  HT     84   4.17000000e-01   1.008           0
+    1825 WATR 322  HOH  HT     84   4.17000000e-01   1.008           0
+    1826 WATR 323  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1827 WATR 323  HOH  HT     84   4.17000000e-01   1.008           0
+    1828 WATR 323  HOH  HT     84   4.17000000e-01   1.008           0
+    1829 WATR 324  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1830 WATR 324  HOH  HT     84   4.17000000e-01   1.008           0
+    1831 WATR 324  HOH  HT     84   4.17000000e-01   1.008           0
+    1832 WATR 325  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1833 WATR 325  HOH  HT     84   4.17000000e-01   1.008           0
+    1834 WATR 325  HOH  HT     84   4.17000000e-01   1.008           0
+    1835 WATR 326  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1836 WATR 326  HOH  HT     84   4.17000000e-01   1.008           0
+    1837 WATR 326  HOH  HT     84   4.17000000e-01   1.008           0
+    1838 WATR 327  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1839 WATR 327  HOH  HT     84   4.17000000e-01   1.008           0
+    1840 WATR 327  HOH  HT     84   4.17000000e-01   1.008           0
+    1841 WATR 328  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1842 WATR 328  HOH  HT     84   4.17000000e-01   1.008           0
+    1843 WATR 328  HOH  HT     84   4.17000000e-01   1.008           0
+    1844 WATR 329  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1845 WATR 329  HOH  HT     84   4.17000000e-01   1.008           0
+    1846 WATR 329  HOH  HT     84   4.17000000e-01   1.008           0
+    1847 WATR 330  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1848 WATR 330  HOH  HT     84   4.17000000e-01   1.008           0
+    1849 WATR 330  HOH  HT     84   4.17000000e-01   1.008           0
+    1850 WATR 331  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1851 WATR 331  HOH  HT     84   4.17000000e-01   1.008           0
+    1852 WATR 331  HOH  HT     84   4.17000000e-01   1.008           0
+    1853 WATR 332  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1854 WATR 332  HOH  HT     84   4.17000000e-01   1.008           0
+    1855 WATR 332  HOH  HT     84   4.17000000e-01   1.008           0
+    1856 WATR 333  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1857 WATR 333  HOH  HT     84   4.17000000e-01   1.008           0
+    1858 WATR 333  HOH  HT     84   4.17000000e-01   1.008           0
+    1859 WATR 334  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1860 WATR 334  HOH  HT     84   4.17000000e-01   1.008           0
+    1861 WATR 334  HOH  HT     84   4.17000000e-01   1.008           0
+    1862 WATR 335  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1863 WATR 335  HOH  HT     84   4.17000000e-01   1.008           0
+    1864 WATR 335  HOH  HT     84   4.17000000e-01   1.008           0
+    1865 WATR 336  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1866 WATR 336  HOH  HT     84   4.17000000e-01   1.008           0
+    1867 WATR 336  HOH  HT     84   4.17000000e-01   1.008           0
+    1868 WATR 337  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1869 WATR 337  HOH  HT     84   4.17000000e-01   1.008           0
+    1870 WATR 337  HOH  HT     84   4.17000000e-01   1.008           0
+    1871 WATR 338  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1872 WATR 338  HOH  HT     84   4.17000000e-01   1.008           0
+    1873 WATR 338  HOH  HT     84   4.17000000e-01   1.008           0
+    1874 WATR 339  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1875 WATR 339  HOH  HT     84   4.17000000e-01   1.008           0
+    1876 WATR 339  HOH  HT     84   4.17000000e-01   1.008           0
+    1877 WATR 340  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1878 WATR 340  HOH  HT     84   4.17000000e-01   1.008           0
+    1879 WATR 340  HOH  HT     84   4.17000000e-01   1.008           0
+    1880 WATR 341  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1881 WATR 341  HOH  HT     84   4.17000000e-01   1.008           0
+    1882 WATR 341  HOH  HT     84   4.17000000e-01   1.008           0
+    1883 WATR 342  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1884 WATR 342  HOH  HT     84   4.17000000e-01   1.008           0
+    1885 WATR 342  HOH  HT     84   4.17000000e-01   1.008           0
+    1886 WATR 343  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1887 WATR 343  HOH  HT     84   4.17000000e-01   1.008           0
+    1888 WATR 343  HOH  HT     84   4.17000000e-01   1.008           0
+    1889 WATR 344  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1890 WATR 344  HOH  HT     84   4.17000000e-01   1.008           0
+    1891 WATR 344  HOH  HT     84   4.17000000e-01   1.008           0
+    1892 WATR 345  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1893 WATR 345  HOH  HT     84   4.17000000e-01   1.008           0
+    1894 WATR 345  HOH  HT     84   4.17000000e-01   1.008           0
+    1895 WATR 346  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1896 WATR 346  HOH  HT     84   4.17000000e-01   1.008           0
+    1897 WATR 346  HOH  HT     84   4.17000000e-01   1.008           0
+    1898 WATR 347  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1899 WATR 347  HOH  HT     84   4.17000000e-01   1.008           0
+    1900 WATR 347  HOH  HT     84   4.17000000e-01   1.008           0
+    1901 WATR 348  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1902 WATR 348  HOH  HT     84   4.17000000e-01   1.008           0
+    1903 WATR 348  HOH  HT     84   4.17000000e-01   1.008           0
+    1904 WATR 349  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1905 WATR 349  HOH  HT     84   4.17000000e-01   1.008           0
+    1906 WATR 349  HOH  HT     84   4.17000000e-01   1.008           0
+    1907 WATR 350  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1908 WATR 350  HOH  HT     84   4.17000000e-01   1.008           0
+    1909 WATR 350  HOH  HT     84   4.17000000e-01   1.008           0
+    1910 WATR 351  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1911 WATR 351  HOH  HT     84   4.17000000e-01   1.008           0
+    1912 WATR 351  HOH  HT     84   4.17000000e-01   1.008           0
+    1913 WATR 352  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1914 WATR 352  HOH  HT     84   4.17000000e-01   1.008           0
+    1915 WATR 352  HOH  HT     84   4.17000000e-01   1.008           0
+    1916 WATR 353  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1917 WATR 353  HOH  HT     84   4.17000000e-01   1.008           0
+    1918 WATR 353  HOH  HT     84   4.17000000e-01   1.008           0
+    1919 WATR 354  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1920 WATR 354  HOH  HT     84   4.17000000e-01   1.008           0
+    1921 WATR 354  HOH  HT     84   4.17000000e-01   1.008           0
+    1922 WATR 355  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1923 WATR 355  HOH  HT     84   4.17000000e-01   1.008           0
+    1924 WATR 355  HOH  HT     84   4.17000000e-01   1.008           0
+    1925 WATR 356  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1926 WATR 356  HOH  HT     84   4.17000000e-01   1.008           0
+    1927 WATR 356  HOH  HT     84   4.17000000e-01   1.008           0
+    1928 WATR 357  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1929 WATR 357  HOH  HT     84   4.17000000e-01   1.008           0
+    1930 WATR 357  HOH  HT     84   4.17000000e-01   1.008           0
+    1931 WATR 358  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1932 WATR 358  HOH  HT     84   4.17000000e-01   1.008           0
+    1933 WATR 358  HOH  HT     84   4.17000000e-01   1.008           0
+    1934 WATR 359  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1935 WATR 359  HOH  HT     84   4.17000000e-01   1.008           0
+    1936 WATR 359  HOH  HT     84   4.17000000e-01   1.008           0
+    1937 WATR 360  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1938 WATR 360  HOH  HT     84   4.17000000e-01   1.008           0
+    1939 WATR 360  HOH  HT     84   4.17000000e-01   1.008           0
+    1940 WATR 361  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1941 WATR 361  HOH  HT     84   4.17000000e-01   1.008           0
+    1942 WATR 361  HOH  HT     84   4.17000000e-01   1.008           0
+    1943 WATR 362  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1944 WATR 362  HOH  HT     84   4.17000000e-01   1.008           0
+    1945 WATR 362  HOH  HT     84   4.17000000e-01   1.008           0
+    1946 WATR 363  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1947 WATR 363  HOH  HT     84   4.17000000e-01   1.008           0
+    1948 WATR 363  HOH  HT     84   4.17000000e-01   1.008           0
+    1949 WATR 364  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1950 WATR 364  HOH  HT     84   4.17000000e-01   1.008           0
+    1951 WATR 364  HOH  HT     84   4.17000000e-01   1.008           0
+    1952 WATR 365  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1953 WATR 365  HOH  HT     84   4.17000000e-01   1.008           0
+    1954 WATR 365  HOH  HT     84   4.17000000e-01   1.008           0
+    1955 WATR 366  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1956 WATR 366  HOH  HT     84   4.17000000e-01   1.008           0
+    1957 WATR 366  HOH  HT     84   4.17000000e-01   1.008           0
+    1958 WATR 367  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1959 WATR 367  HOH  HT     84   4.17000000e-01   1.008           0
+    1960 WATR 367  HOH  HT     84   4.17000000e-01   1.008           0
+    1961 WATR 368  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1962 WATR 368  HOH  HT     84   4.17000000e-01   1.008           0
+    1963 WATR 368  HOH  HT     84   4.17000000e-01   1.008           0
+    1964 WATR 369  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1965 WATR 369  HOH  HT     84   4.17000000e-01   1.008           0
+    1966 WATR 369  HOH  HT     84   4.17000000e-01   1.008           0
+    1967 WATR 370  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1968 WATR 370  HOH  HT     84   4.17000000e-01   1.008           0
+    1969 WATR 370  HOH  HT     84   4.17000000e-01   1.008           0
+    1970 WATR 371  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1971 WATR 371  HOH  HT     84   4.17000000e-01   1.008           0
+    1972 WATR 371  HOH  HT     84   4.17000000e-01   1.008           0
+    1973 WATR 372  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1974 WATR 372  HOH  HT     84   4.17000000e-01   1.008           0
+    1975 WATR 372  HOH  HT     84   4.17000000e-01   1.008           0
+    1976 WATR 373  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1977 WATR 373  HOH  HT     84   4.17000000e-01   1.008           0
+    1978 WATR 373  HOH  HT     84   4.17000000e-01   1.008           0
+    1979 WATR 374  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1980 WATR 374  HOH  HT     84   4.17000000e-01   1.008           0
+    1981 WATR 374  HOH  HT     84   4.17000000e-01   1.008           0
+    1982 WATR 375  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1983 WATR 375  HOH  HT     84   4.17000000e-01   1.008           0
+    1984 WATR 375  HOH  HT     84   4.17000000e-01   1.008           0
+    1985 WATR 376  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1986 WATR 376  HOH  HT     84   4.17000000e-01   1.008           0
+    1987 WATR 376  HOH  HT     84   4.17000000e-01   1.008           0
+    1988 WATR 377  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1989 WATR 377  HOH  HT     84   4.17000000e-01   1.008           0
+    1990 WATR 377  HOH  HT     84   4.17000000e-01   1.008           0
+    1991 WATR 378  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1992 WATR 378  HOH  HT     84   4.17000000e-01   1.008           0
+    1993 WATR 378  HOH  HT     84   4.17000000e-01   1.008           0
+    1994 WATR 379  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1995 WATR 379  HOH  HT     84   4.17000000e-01   1.008           0
+    1996 WATR 379  HOH  HT     84   4.17000000e-01   1.008           0
+    1997 WATR 380  HOH  OT     85  -8.34000000e-01 15.9994           0
+    1998 WATR 380  HOH  HT     84   4.17000000e-01   1.008           0
+    1999 WATR 380  HOH  HT     84   4.17000000e-01   1.008           0
+    2000 WATR 381  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2001 WATR 381  HOH  HT     84   4.17000000e-01   1.008           0
+    2002 WATR 381  HOH  HT     84   4.17000000e-01   1.008           0
+    2003 WATR 382  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2004 WATR 382  HOH  HT     84   4.17000000e-01   1.008           0
+    2005 WATR 382  HOH  HT     84   4.17000000e-01   1.008           0
+    2006 WATR 383  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2007 WATR 383  HOH  HT     84   4.17000000e-01   1.008           0
+    2008 WATR 383  HOH  HT     84   4.17000000e-01   1.008           0
+    2009 WATR 384  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2010 WATR 384  HOH  HT     84   4.17000000e-01   1.008           0
+    2011 WATR 384  HOH  HT     84   4.17000000e-01   1.008           0
+    2012 WATR 385  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2013 WATR 385  HOH  HT     84   4.17000000e-01   1.008           0
+    2014 WATR 385  HOH  HT     84   4.17000000e-01   1.008           0
+    2015 WATR 386  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2016 WATR 386  HOH  HT     84   4.17000000e-01   1.008           0
+    2017 WATR 386  HOH  HT     84   4.17000000e-01   1.008           0
+    2018 WATR 387  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2019 WATR 387  HOH  HT     84   4.17000000e-01   1.008           0
+    2020 WATR 387  HOH  HT     84   4.17000000e-01   1.008           0
+    2021 WATR 388  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2022 WATR 388  HOH  HT     84   4.17000000e-01   1.008           0
+    2023 WATR 388  HOH  HT     84   4.17000000e-01   1.008           0
+    2024 WATR 389  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2025 WATR 389  HOH  HT     84   4.17000000e-01   1.008           0
+    2026 WATR 389  HOH  HT     84   4.17000000e-01   1.008           0
+    2027 WATR 390  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2028 WATR 390  HOH  HT     84   4.17000000e-01   1.008           0
+    2029 WATR 390  HOH  HT     84   4.17000000e-01   1.008           0
+    2030 WATR 391  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2031 WATR 391  HOH  HT     84   4.17000000e-01   1.008           0
+    2032 WATR 391  HOH  HT     84   4.17000000e-01   1.008           0
+    2033 WATR 392  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2034 WATR 392  HOH  HT     84   4.17000000e-01   1.008           0
+    2035 WATR 392  HOH  HT     84   4.17000000e-01   1.008           0
+    2036 WATR 393  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2037 WATR 393  HOH  HT     84   4.17000000e-01   1.008           0
+    2038 WATR 393  HOH  HT     84   4.17000000e-01   1.008           0
+    2039 WATR 394  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2040 WATR 394  HOH  HT     84   4.17000000e-01   1.008           0
+    2041 WATR 394  HOH  HT     84   4.17000000e-01   1.008           0
+    2042 WATR 395  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2043 WATR 395  HOH  HT     84   4.17000000e-01   1.008           0
+    2044 WATR 395  HOH  HT     84   4.17000000e-01   1.008           0
+    2045 WATR 396  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2046 WATR 396  HOH  HT     84   4.17000000e-01   1.008           0
+    2047 WATR 396  HOH  HT     84   4.17000000e-01   1.008           0
+    2048 WATR 397  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2049 WATR 397  HOH  HT     84   4.17000000e-01   1.008           0
+    2050 WATR 397  HOH  HT     84   4.17000000e-01   1.008           0
+    2051 WATR 398  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2052 WATR 398  HOH  HT     84   4.17000000e-01   1.008           0
+    2053 WATR 398  HOH  HT     84   4.17000000e-01   1.008           0
+    2054 WATR 399  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2055 WATR 399  HOH  HT     84   4.17000000e-01   1.008           0
+    2056 WATR 399  HOH  HT     84   4.17000000e-01   1.008           0
+    2057 WATR 400  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2058 WATR 400  HOH  HT     84   4.17000000e-01   1.008           0
+    2059 WATR 400  HOH  HT     84   4.17000000e-01   1.008           0
+    2060 WATR 401  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2061 WATR 401  HOH  HT     84   4.17000000e-01   1.008           0
+    2062 WATR 401  HOH  HT     84   4.17000000e-01   1.008           0
+    2063 WATR 402  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2064 WATR 402  HOH  HT     84   4.17000000e-01   1.008           0
+    2065 WATR 402  HOH  HT     84   4.17000000e-01   1.008           0
+    2066 WATR 403  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2067 WATR 403  HOH  HT     84   4.17000000e-01   1.008           0
+    2068 WATR 403  HOH  HT     84   4.17000000e-01   1.008           0
+    2069 WATR 404  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2070 WATR 404  HOH  HT     84   4.17000000e-01   1.008           0
+    2071 WATR 404  HOH  HT     84   4.17000000e-01   1.008           0
+    2072 WATR 405  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2073 WATR 405  HOH  HT     84   4.17000000e-01   1.008           0
+    2074 WATR 405  HOH  HT     84   4.17000000e-01   1.008           0
+    2075 WATR 406  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2076 WATR 406  HOH  HT     84   4.17000000e-01   1.008           0
+    2077 WATR 406  HOH  HT     84   4.17000000e-01   1.008           0
+    2078 WATR 407  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2079 WATR 407  HOH  HT     84   4.17000000e-01   1.008           0
+    2080 WATR 407  HOH  HT     84   4.17000000e-01   1.008           0
+    2081 WATR 408  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2082 WATR 408  HOH  HT     84   4.17000000e-01   1.008           0
+    2083 WATR 408  HOH  HT     84   4.17000000e-01   1.008           0
+    2084 WATR 409  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2085 WATR 409  HOH  HT     84   4.17000000e-01   1.008           0
+    2086 WATR 409  HOH  HT     84   4.17000000e-01   1.008           0
+    2087 WATR 410  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2088 WATR 410  HOH  HT     84   4.17000000e-01   1.008           0
+    2089 WATR 410  HOH  HT     84   4.17000000e-01   1.008           0
+    2090 WATR 411  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2091 WATR 411  HOH  HT     84   4.17000000e-01   1.008           0
+    2092 WATR 411  HOH  HT     84   4.17000000e-01   1.008           0
+    2093 WATR 412  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2094 WATR 412  HOH  HT     84   4.17000000e-01   1.008           0
+    2095 WATR 412  HOH  HT     84   4.17000000e-01   1.008           0
+    2096 WATR 413  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2097 WATR 413  HOH  HT     84   4.17000000e-01   1.008           0
+    2098 WATR 413  HOH  HT     84   4.17000000e-01   1.008           0
+    2099 WATR 414  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2100 WATR 414  HOH  HT     84   4.17000000e-01   1.008           0
+    2101 WATR 414  HOH  HT     84   4.17000000e-01   1.008           0
+    2102 WATR 415  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2103 WATR 415  HOH  HT     84   4.17000000e-01   1.008           0
+    2104 WATR 415  HOH  HT     84   4.17000000e-01   1.008           0
+    2105 WATR 416  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2106 WATR 416  HOH  HT     84   4.17000000e-01   1.008           0
+    2107 WATR 416  HOH  HT     84   4.17000000e-01   1.008           0
+    2108 WATR 417  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2109 WATR 417  HOH  HT     84   4.17000000e-01   1.008           0
+    2110 WATR 417  HOH  HT     84   4.17000000e-01   1.008           0
+    2111 WATR 418  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2112 WATR 418  HOH  HT     84   4.17000000e-01   1.008           0
+    2113 WATR 418  HOH  HT     84   4.17000000e-01   1.008           0
+    2114 WATR 419  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2115 WATR 419  HOH  HT     84   4.17000000e-01   1.008           0
+    2116 WATR 419  HOH  HT     84   4.17000000e-01   1.008           0
+    2117 WATR 420  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2118 WATR 420  HOH  HT     84   4.17000000e-01   1.008           0
+    2119 WATR 420  HOH  HT     84   4.17000000e-01   1.008           0
+    2120 WATR 421  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2121 WATR 421  HOH  HT     84   4.17000000e-01   1.008           0
+    2122 WATR 421  HOH  HT     84   4.17000000e-01   1.008           0
+    2123 WATR 422  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2124 WATR 422  HOH  HT     84   4.17000000e-01   1.008           0
+    2125 WATR 422  HOH  HT     84   4.17000000e-01   1.008           0
+    2126 WATR 423  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2127 WATR 423  HOH  HT     84   4.17000000e-01   1.008           0
+    2128 WATR 423  HOH  HT     84   4.17000000e-01   1.008           0
+    2129 WATR 424  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2130 WATR 424  HOH  HT     84   4.17000000e-01   1.008           0
+    2131 WATR 424  HOH  HT     84   4.17000000e-01   1.008           0
+    2132 WATR 425  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2133 WATR 425  HOH  HT     84   4.17000000e-01   1.008           0
+    2134 WATR 425  HOH  HT     84   4.17000000e-01   1.008           0
+    2135 WATR 426  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2136 WATR 426  HOH  HT     84   4.17000000e-01   1.008           0
+    2137 WATR 426  HOH  HT     84   4.17000000e-01   1.008           0
+    2138 WATR 427  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2139 WATR 427  HOH  HT     84   4.17000000e-01   1.008           0
+    2140 WATR 427  HOH  HT     84   4.17000000e-01   1.008           0
+    2141 WATR 428  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2142 WATR 428  HOH  HT     84   4.17000000e-01   1.008           0
+    2143 WATR 428  HOH  HT     84   4.17000000e-01   1.008           0
+    2144 WATR 429  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2145 WATR 429  HOH  HT     84   4.17000000e-01   1.008           0
+    2146 WATR 429  HOH  HT     84   4.17000000e-01   1.008           0
+    2147 WATR 430  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2148 WATR 430  HOH  HT     84   4.17000000e-01   1.008           0
+    2149 WATR 430  HOH  HT     84   4.17000000e-01   1.008           0
+    2150 WATR 431  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2151 WATR 431  HOH  HT     84   4.17000000e-01   1.008           0
+    2152 WATR 431  HOH  HT     84   4.17000000e-01   1.008           0
+    2153 WATR 432  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2154 WATR 432  HOH  HT     84   4.17000000e-01   1.008           0
+    2155 WATR 432  HOH  HT     84   4.17000000e-01   1.008           0
+    2156 WATR 433  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2157 WATR 433  HOH  HT     84   4.17000000e-01   1.008           0
+    2158 WATR 433  HOH  HT     84   4.17000000e-01   1.008           0
+    2159 WATR 434  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2160 WATR 434  HOH  HT     84   4.17000000e-01   1.008           0
+    2161 WATR 434  HOH  HT     84   4.17000000e-01   1.008           0
+    2162 WATR 435  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2163 WATR 435  HOH  HT     84   4.17000000e-01   1.008           0
+    2164 WATR 435  HOH  HT     84   4.17000000e-01   1.008           0
+    2165 WATR 436  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2166 WATR 436  HOH  HT     84   4.17000000e-01   1.008           0
+    2167 WATR 436  HOH  HT     84   4.17000000e-01   1.008           0
+    2168 WATR 437  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2169 WATR 437  HOH  HT     84   4.17000000e-01   1.008           0
+    2170 WATR 437  HOH  HT     84   4.17000000e-01   1.008           0
+    2171 WATR 438  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2172 WATR 438  HOH  HT     84   4.17000000e-01   1.008           0
+    2173 WATR 438  HOH  HT     84   4.17000000e-01   1.008           0
+    2174 WATR 439  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2175 WATR 439  HOH  HT     84   4.17000000e-01   1.008           0
+    2176 WATR 439  HOH  HT     84   4.17000000e-01   1.008           0
+    2177 WATR 440  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2178 WATR 440  HOH  HT     84   4.17000000e-01   1.008           0
+    2179 WATR 440  HOH  HT     84   4.17000000e-01   1.008           0
+    2180 WATR 441  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2181 WATR 441  HOH  HT     84   4.17000000e-01   1.008           0
+    2182 WATR 441  HOH  HT     84   4.17000000e-01   1.008           0
+    2183 WATR 442  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2184 WATR 442  HOH  HT     84   4.17000000e-01   1.008           0
+    2185 WATR 442  HOH  HT     84   4.17000000e-01   1.008           0
+    2186 WATR 443  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2187 WATR 443  HOH  HT     84   4.17000000e-01   1.008           0
+    2188 WATR 443  HOH  HT     84   4.17000000e-01   1.008           0
+    2189 WATR 444  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2190 WATR 444  HOH  HT     84   4.17000000e-01   1.008           0
+    2191 WATR 444  HOH  HT     84   4.17000000e-01   1.008           0
+    2192 WATR 445  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2193 WATR 445  HOH  HT     84   4.17000000e-01   1.008           0
+    2194 WATR 445  HOH  HT     84   4.17000000e-01   1.008           0
+    2195 WATR 446  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2196 WATR 446  HOH  HT     84   4.17000000e-01   1.008           0
+    2197 WATR 446  HOH  HT     84   4.17000000e-01   1.008           0
+    2198 WATR 447  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2199 WATR 447  HOH  HT     84   4.17000000e-01   1.008           0
+    2200 WATR 447  HOH  HT     84   4.17000000e-01   1.008           0
+    2201 WATR 448  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2202 WATR 448  HOH  HT     84   4.17000000e-01   1.008           0
+    2203 WATR 448  HOH  HT     84   4.17000000e-01   1.008           0
+    2204 WATR 449  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2205 WATR 449  HOH  HT     84   4.17000000e-01   1.008           0
+    2206 WATR 449  HOH  HT     84   4.17000000e-01   1.008           0
+    2207 WATR 450  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2208 WATR 450  HOH  HT     84   4.17000000e-01   1.008           0
+    2209 WATR 450  HOH  HT     84   4.17000000e-01   1.008           0
+    2210 WATR 451  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2211 WATR 451  HOH  HT     84   4.17000000e-01   1.008           0
+    2212 WATR 451  HOH  HT     84   4.17000000e-01   1.008           0
+    2213 WATR 452  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2214 WATR 452  HOH  HT     84   4.17000000e-01   1.008           0
+    2215 WATR 452  HOH  HT     84   4.17000000e-01   1.008           0
+    2216 WATR 453  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2217 WATR 453  HOH  HT     84   4.17000000e-01   1.008           0
+    2218 WATR 453  HOH  HT     84   4.17000000e-01   1.008           0
+    2219 WATR 454  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2220 WATR 454  HOH  HT     84   4.17000000e-01   1.008           0
+    2221 WATR 454  HOH  HT     84   4.17000000e-01   1.008           0
+    2222 WATR 455  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2223 WATR 455  HOH  HT     84   4.17000000e-01   1.008           0
+    2224 WATR 455  HOH  HT     84   4.17000000e-01   1.008           0
+    2225 WATR 456  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2226 WATR 456  HOH  HT     84   4.17000000e-01   1.008           0
+    2227 WATR 456  HOH  HT     84   4.17000000e-01   1.008           0
+    2228 WATR 457  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2229 WATR 457  HOH  HT     84   4.17000000e-01   1.008           0
+    2230 WATR 457  HOH  HT     84   4.17000000e-01   1.008           0
+    2231 WATR 458  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2232 WATR 458  HOH  HT     84   4.17000000e-01   1.008           0
+    2233 WATR 458  HOH  HT     84   4.17000000e-01   1.008           0
+    2234 WATR 459  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2235 WATR 459  HOH  HT     84   4.17000000e-01   1.008           0
+    2236 WATR 459  HOH  HT     84   4.17000000e-01   1.008           0
+    2237 WATR 460  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2238 WATR 460  HOH  HT     84   4.17000000e-01   1.008           0
+    2239 WATR 460  HOH  HT     84   4.17000000e-01   1.008           0
+    2240 WATR 461  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2241 WATR 461  HOH  HT     84   4.17000000e-01   1.008           0
+    2242 WATR 461  HOH  HT     84   4.17000000e-01   1.008           0
+    2243 WATR 462  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2244 WATR 462  HOH  HT     84   4.17000000e-01   1.008           0
+    2245 WATR 462  HOH  HT     84   4.17000000e-01   1.008           0
+    2246 WATR 463  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2247 WATR 463  HOH  HT     84   4.17000000e-01   1.008           0
+    2248 WATR 463  HOH  HT     84   4.17000000e-01   1.008           0
+    2249 WATR 464  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2250 WATR 464  HOH  HT     84   4.17000000e-01   1.008           0
+    2251 WATR 464  HOH  HT     84   4.17000000e-01   1.008           0
+    2252 WATR 465  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2253 WATR 465  HOH  HT     84   4.17000000e-01   1.008           0
+    2254 WATR 465  HOH  HT     84   4.17000000e-01   1.008           0
+    2255 WATR 466  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2256 WATR 466  HOH  HT     84   4.17000000e-01   1.008           0
+    2257 WATR 466  HOH  HT     84   4.17000000e-01   1.008           0
+    2258 WATR 467  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2259 WATR 467  HOH  HT     84   4.17000000e-01   1.008           0
+    2260 WATR 467  HOH  HT     84   4.17000000e-01   1.008           0
+    2261 WATR 468  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2262 WATR 468  HOH  HT     84   4.17000000e-01   1.008           0
+    2263 WATR 468  HOH  HT     84   4.17000000e-01   1.008           0
+    2264 WATR 469  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2265 WATR 469  HOH  HT     84   4.17000000e-01   1.008           0
+    2266 WATR 469  HOH  HT     84   4.17000000e-01   1.008           0
+    2267 WATR 470  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2268 WATR 470  HOH  HT     84   4.17000000e-01   1.008           0
+    2269 WATR 470  HOH  HT     84   4.17000000e-01   1.008           0
+    2270 WATR 471  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2271 WATR 471  HOH  HT     84   4.17000000e-01   1.008           0
+    2272 WATR 471  HOH  HT     84   4.17000000e-01   1.008           0
+    2273 WATR 472  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2274 WATR 472  HOH  HT     84   4.17000000e-01   1.008           0
+    2275 WATR 472  HOH  HT     84   4.17000000e-01   1.008           0
+    2276 WATR 473  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2277 WATR 473  HOH  HT     84   4.17000000e-01   1.008           0
+    2278 WATR 473  HOH  HT     84   4.17000000e-01   1.008           0
+    2279 WATR 474  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2280 WATR 474  HOH  HT     84   4.17000000e-01   1.008           0
+    2281 WATR 474  HOH  HT     84   4.17000000e-01   1.008           0
+    2282 WATR 475  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2283 WATR 475  HOH  HT     84   4.17000000e-01   1.008           0
+    2284 WATR 475  HOH  HT     84   4.17000000e-01   1.008           0
+    2285 WATR 476  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2286 WATR 476  HOH  HT     84   4.17000000e-01   1.008           0
+    2287 WATR 476  HOH  HT     84   4.17000000e-01   1.008           0
+    2288 WATR 477  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2289 WATR 477  HOH  HT     84   4.17000000e-01   1.008           0
+    2290 WATR 477  HOH  HT     84   4.17000000e-01   1.008           0
+    2291 WATR 478  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2292 WATR 478  HOH  HT     84   4.17000000e-01   1.008           0
+    2293 WATR 478  HOH  HT     84   4.17000000e-01   1.008           0
+    2294 WATR 479  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2295 WATR 479  HOH  HT     84   4.17000000e-01   1.008           0
+    2296 WATR 479  HOH  HT     84   4.17000000e-01   1.008           0
+    2297 WATR 480  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2298 WATR 480  HOH  HT     84   4.17000000e-01   1.008           0
+    2299 WATR 480  HOH  HT     84   4.17000000e-01   1.008           0
+    2300 WATR 481  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2301 WATR 481  HOH  HT     84   4.17000000e-01   1.008           0
+    2302 WATR 481  HOH  HT     84   4.17000000e-01   1.008           0
+    2303 WATR 482  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2304 WATR 482  HOH  HT     84   4.17000000e-01   1.008           0
+    2305 WATR 482  HOH  HT     84   4.17000000e-01   1.008           0
+    2306 WATR 483  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2307 WATR 483  HOH  HT     84   4.17000000e-01   1.008           0
+    2308 WATR 483  HOH  HT     84   4.17000000e-01   1.008           0
+    2309 WATR 484  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2310 WATR 484  HOH  HT     84   4.17000000e-01   1.008           0
+    2311 WATR 484  HOH  HT     84   4.17000000e-01   1.008           0
+    2312 WATR 485  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2313 WATR 485  HOH  HT     84   4.17000000e-01   1.008           0
+    2314 WATR 485  HOH  HT     84   4.17000000e-01   1.008           0
+    2315 WATR 486  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2316 WATR 486  HOH  HT     84   4.17000000e-01   1.008           0
+    2317 WATR 486  HOH  HT     84   4.17000000e-01   1.008           0
+    2318 WATR 487  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2319 WATR 487  HOH  HT     84   4.17000000e-01   1.008           0
+    2320 WATR 487  HOH  HT     84   4.17000000e-01   1.008           0
+    2321 WATR 488  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2322 WATR 488  HOH  HT     84   4.17000000e-01   1.008           0
+    2323 WATR 488  HOH  HT     84   4.17000000e-01   1.008           0
+    2324 WATR 489  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2325 WATR 489  HOH  HT     84   4.17000000e-01   1.008           0
+    2326 WATR 489  HOH  HT     84   4.17000000e-01   1.008           0
+    2327 WATR 490  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2328 WATR 490  HOH  HT     84   4.17000000e-01   1.008           0
+    2329 WATR 490  HOH  HT     84   4.17000000e-01   1.008           0
+    2330 WATR 491  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2331 WATR 491  HOH  HT     84   4.17000000e-01   1.008           0
+    2332 WATR 491  HOH  HT     84   4.17000000e-01   1.008           0
+    2333 WATR 492  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2334 WATR 492  HOH  HT     84   4.17000000e-01   1.008           0
+    2335 WATR 492  HOH  HT     84   4.17000000e-01   1.008           0
+    2336 WATR 493  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2337 WATR 493  HOH  HT     84   4.17000000e-01   1.008           0
+    2338 WATR 493  HOH  HT     84   4.17000000e-01   1.008           0
+    2339 WATR 494  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2340 WATR 494  HOH  HT     84   4.17000000e-01   1.008           0
+    2341 WATR 494  HOH  HT     84   4.17000000e-01   1.008           0
+    2342 WATR 495  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2343 WATR 495  HOH  HT     84   4.17000000e-01   1.008           0
+    2344 WATR 495  HOH  HT     84   4.17000000e-01   1.008           0
+    2345 WATR 496  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2346 WATR 496  HOH  HT     84   4.17000000e-01   1.008           0
+    2347 WATR 496  HOH  HT     84   4.17000000e-01   1.008           0
+    2348 WATR 497  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2349 WATR 497  HOH  HT     84   4.17000000e-01   1.008           0
+    2350 WATR 497  HOH  HT     84   4.17000000e-01   1.008           0
+    2351 WATR 498  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2352 WATR 498  HOH  HT     84   4.17000000e-01   1.008           0
+    2353 WATR 498  HOH  HT     84   4.17000000e-01   1.008           0
+    2354 WATR 499  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2355 WATR 499  HOH  HT     84   4.17000000e-01   1.008           0
+    2356 WATR 499  HOH  HT     84   4.17000000e-01   1.008           0
+    2357 WATR 500  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2358 WATR 500  HOH  HT     84   4.17000000e-01   1.008           0
+    2359 WATR 500  HOH  HT     84   4.17000000e-01   1.008           0
+    2360 WATR 501  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2361 WATR 501  HOH  HT     84   4.17000000e-01   1.008           0
+    2362 WATR 501  HOH  HT     84   4.17000000e-01   1.008           0
+    2363 WATR 502  HOH  OT     85  -8.34000000e-01 15.9994           0
+    2364 WATR 502  HOH  HT     84   4.17000000e-01   1.008           0
+    2365 WATR 502  HOH  HT     84   4.17000000e-01   1.008           0
+    2366 WATR 503  HOH  OT     85  -8.34000000e-01 15.9994           0
     2367 WATR 503  HOH  HT     84   4.17000000e-01   1.008           0
-    2368 WATR 504  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2369 WATR 504  HOH  HT     84   4.17000000e-01   1.008           0
+    2368 WATR 503  HOH  HT     84   4.17000000e-01   1.008           0
+    2369 WATR 504  HOH  OT     85  -8.34000000e-01 15.9994           0
     2370 WATR 504  HOH  HT     84   4.17000000e-01   1.008           0
-    2371 WATR 505  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2372 WATR 505  HOH  HT     84   4.17000000e-01   1.008           0
+    2371 WATR 504  HOH  HT     84   4.17000000e-01   1.008           0
+    2372 WATR 505  HOH  OT     85  -8.34000000e-01 15.9994           0
     2373 WATR 505  HOH  HT     84   4.17000000e-01   1.008           0
-    2374 WATR 506  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2375 WATR 506  HOH  HT     84   4.17000000e-01   1.008           0
+    2374 WATR 505  HOH  HT     84   4.17000000e-01   1.008           0
+    2375 WATR 506  HOH  OT     85  -8.34000000e-01 15.9994           0
     2376 WATR 506  HOH  HT     84   4.17000000e-01   1.008           0
-    2377 WATR 507  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2378 WATR 507  HOH  HT     84   4.17000000e-01   1.008           0
+    2377 WATR 506  HOH  HT     84   4.17000000e-01   1.008           0
+    2378 WATR 507  HOH  OT     85  -8.34000000e-01 15.9994           0
     2379 WATR 507  HOH  HT     84   4.17000000e-01   1.008           0
-    2380 WATR 508  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2381 WATR 508  HOH  HT     84   4.17000000e-01   1.008           0
+    2380 WATR 507  HOH  HT     84   4.17000000e-01   1.008           0
+    2381 WATR 508  HOH  OT     85  -8.34000000e-01 15.9994           0
     2382 WATR 508  HOH  HT     84   4.17000000e-01   1.008           0
-    2383 WATR 509  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2384 WATR 509  HOH  HT     84   4.17000000e-01   1.008           0
+    2383 WATR 508  HOH  HT     84   4.17000000e-01   1.008           0
+    2384 WATR 509  HOH  OT     85  -8.34000000e-01 15.9994           0
     2385 WATR 509  HOH  HT     84   4.17000000e-01   1.008           0
-    2386 WATR 510  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2387 WATR 510  HOH  HT     84   4.17000000e-01   1.008           0
+    2386 WATR 509  HOH  HT     84   4.17000000e-01   1.008           0
+    2387 WATR 510  HOH  OT     85  -8.34000000e-01 15.9994           0
     2388 WATR 510  HOH  HT     84   4.17000000e-01   1.008           0
-    2389 WATR 511  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2390 WATR 511  HOH  HT     84   4.17000000e-01   1.008           0
+    2389 WATR 510  HOH  HT     84   4.17000000e-01   1.008           0
+    2390 WATR 511  HOH  OT     85  -8.34000000e-01 15.9994           0
     2391 WATR 511  HOH  HT     84   4.17000000e-01   1.008           0
-    2392 WATR 512  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2393 WATR 512  HOH  HT     84   4.17000000e-01   1.008           0
+    2392 WATR 511  HOH  HT     84   4.17000000e-01   1.008           0
+    2393 WATR 512  HOH  OT     85  -8.34000000e-01 15.9994           0
     2394 WATR 512  HOH  HT     84   4.17000000e-01   1.008           0
-    2395 WATR 513  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2396 WATR 513  HOH  HT     84   4.17000000e-01   1.008           0
+    2395 WATR 512  HOH  HT     84   4.17000000e-01   1.008           0
+    2396 WATR 513  HOH  OT     85  -8.34000000e-01 15.9994           0
     2397 WATR 513  HOH  HT     84   4.17000000e-01   1.008           0
-    2398 WATR 514  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2399 WATR 514  HOH  HT     84   4.17000000e-01   1.008           0
+    2398 WATR 513  HOH  HT     84   4.17000000e-01   1.008           0
+    2399 WATR 514  HOH  OT     85  -8.34000000e-01 15.9994           0
     2400 WATR 514  HOH  HT     84   4.17000000e-01   1.008           0
-    2401 WATR 515  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2402 WATR 515  HOH  HT     84   4.17000000e-01   1.008           0
+    2401 WATR 514  HOH  HT     84   4.17000000e-01   1.008           0
+    2402 WATR 515  HOH  OT     85  -8.34000000e-01 15.9994           0
     2403 WATR 515  HOH  HT     84   4.17000000e-01   1.008           0
-    2404 WATR 516  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2405 WATR 516  HOH  HT     84   4.17000000e-01   1.008           0
+    2404 WATR 515  HOH  HT     84   4.17000000e-01   1.008           0
+    2405 WATR 516  HOH  OT     85  -8.34000000e-01 15.9994           0
     2406 WATR 516  HOH  HT     84   4.17000000e-01   1.008           0
-    2407 WATR 517  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2408 WATR 517  HOH  HT     84   4.17000000e-01   1.008           0
+    2407 WATR 516  HOH  HT     84   4.17000000e-01   1.008           0
+    2408 WATR 517  HOH  OT     85  -8.34000000e-01 15.9994           0
     2409 WATR 517  HOH  HT     84   4.17000000e-01   1.008           0
-    2410 WATR 518  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2411 WATR 518  HOH  HT     84   4.17000000e-01   1.008           0
+    2410 WATR 517  HOH  HT     84   4.17000000e-01   1.008           0
+    2411 WATR 518  HOH  OT     85  -8.34000000e-01 15.9994           0
     2412 WATR 518  HOH  HT     84   4.17000000e-01   1.008           0
-    2413 WATR 519  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2414 WATR 519  HOH  HT     84   4.17000000e-01   1.008           0
+    2413 WATR 518  HOH  HT     84   4.17000000e-01   1.008           0
+    2414 WATR 519  HOH  OT     85  -8.34000000e-01 15.9994           0
     2415 WATR 519  HOH  HT     84   4.17000000e-01   1.008           0
-    2416 WATR 520  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2417 WATR 520  HOH  HT     84   4.17000000e-01   1.008           0
+    2416 WATR 519  HOH  HT     84   4.17000000e-01   1.008           0
+    2417 WATR 520  HOH  OT     85  -8.34000000e-01 15.9994           0
     2418 WATR 520  HOH  HT     84   4.17000000e-01   1.008           0
-    2419 WATR 521  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2420 WATR 521  HOH  HT     84   4.17000000e-01   1.008           0
+    2419 WATR 520  HOH  HT     84   4.17000000e-01   1.008           0
+    2420 WATR 521  HOH  OT     85  -8.34000000e-01 15.9994           0
     2421 WATR 521  HOH  HT     84   4.17000000e-01   1.008           0
-    2422 WATR 522  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2423 WATR 522  HOH  HT     84   4.17000000e-01   1.008           0
+    2422 WATR 521  HOH  HT     84   4.17000000e-01   1.008           0
+    2423 WATR 522  HOH  OT     85  -8.34000000e-01 15.9994           0
     2424 WATR 522  HOH  HT     84   4.17000000e-01   1.008           0
-    2425 WATR 523  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2426 WATR 523  HOH  HT     84   4.17000000e-01   1.008           0
+    2425 WATR 522  HOH  HT     84   4.17000000e-01   1.008           0
+    2426 WATR 523  HOH  OT     85  -8.34000000e-01 15.9994           0
     2427 WATR 523  HOH  HT     84   4.17000000e-01   1.008           0
-    2428 WATR 524  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2429 WATR 524  HOH  HT     84   4.17000000e-01   1.008           0
+    2428 WATR 523  HOH  HT     84   4.17000000e-01   1.008           0
+    2429 WATR 524  HOH  OT     85  -8.34000000e-01 15.9994           0
     2430 WATR 524  HOH  HT     84   4.17000000e-01   1.008           0
-    2431 WATR 525  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2432 WATR 525  HOH  HT     84   4.17000000e-01   1.008           0
+    2431 WATR 524  HOH  HT     84   4.17000000e-01   1.008           0
+    2432 WATR 525  HOH  OT     85  -8.34000000e-01 15.9994           0
     2433 WATR 525  HOH  HT     84   4.17000000e-01   1.008           0
-    2434 WATR 526  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2435 WATR 526  HOH  HT     84   4.17000000e-01   1.008           0
+    2434 WATR 525  HOH  HT     84   4.17000000e-01   1.008           0
+    2435 WATR 526  HOH  OT     85  -8.34000000e-01 15.9994           0
     2436 WATR 526  HOH  HT     84   4.17000000e-01   1.008           0
-    2437 WATR 527  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2438 WATR 527  HOH  HT     84   4.17000000e-01   1.008           0
+    2437 WATR 526  HOH  HT     84   4.17000000e-01   1.008           0
+    2438 WATR 527  HOH  OT     85  -8.34000000e-01 15.9994           0
     2439 WATR 527  HOH  HT     84   4.17000000e-01   1.008           0
-    2440 WATR 528  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2441 WATR 528  HOH  HT     84   4.17000000e-01   1.008           0
+    2440 WATR 527  HOH  HT     84   4.17000000e-01   1.008           0
+    2441 WATR 528  HOH  OT     85  -8.34000000e-01 15.9994           0
     2442 WATR 528  HOH  HT     84   4.17000000e-01   1.008           0
-    2443 WATR 529  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2444 WATR 529  HOH  HT     84   4.17000000e-01   1.008           0
+    2443 WATR 528  HOH  HT     84   4.17000000e-01   1.008           0
+    2444 WATR 529  HOH  OT     85  -8.34000000e-01 15.9994           0
     2445 WATR 529  HOH  HT     84   4.17000000e-01   1.008           0
-    2446 WATR 530  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2447 WATR 530  HOH  HT     84   4.17000000e-01   1.008           0
+    2446 WATR 529  HOH  HT     84   4.17000000e-01   1.008           0
+    2447 WATR 530  HOH  OT     85  -8.34000000e-01 15.9994           0
     2448 WATR 530  HOH  HT     84   4.17000000e-01   1.008           0
-    2449 WATR 531  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2450 WATR 531  HOH  HT     84   4.17000000e-01   1.008           0
+    2449 WATR 530  HOH  HT     84   4.17000000e-01   1.008           0
+    2450 WATR 531  HOH  OT     85  -8.34000000e-01 15.9994           0
     2451 WATR 531  HOH  HT     84   4.17000000e-01   1.008           0
-    2452 WATR 532  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2453 WATR 532  HOH  HT     84   4.17000000e-01   1.008           0
+    2452 WATR 531  HOH  HT     84   4.17000000e-01   1.008           0
+    2453 WATR 532  HOH  OT     85  -8.34000000e-01 15.9994           0
     2454 WATR 532  HOH  HT     84   4.17000000e-01   1.008           0
-    2455 WATR 533  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2456 WATR 533  HOH  HT     84   4.17000000e-01   1.008           0
+    2455 WATR 532  HOH  HT     84   4.17000000e-01   1.008           0
+    2456 WATR 533  HOH  OT     85  -8.34000000e-01 15.9994           0
     2457 WATR 533  HOH  HT     84   4.17000000e-01   1.008           0
-    2458 WATR 534  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2459 WATR 534  HOH  HT     84   4.17000000e-01   1.008           0
+    2458 WATR 533  HOH  HT     84   4.17000000e-01   1.008           0
+    2459 WATR 534  HOH  OT     85  -8.34000000e-01 15.9994           0
     2460 WATR 534  HOH  HT     84   4.17000000e-01   1.008           0
-    2461 WATR 535  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2462 WATR 535  HOH  HT     84   4.17000000e-01   1.008           0
+    2461 WATR 534  HOH  HT     84   4.17000000e-01   1.008           0
+    2462 WATR 535  HOH  OT     85  -8.34000000e-01 15.9994           0
     2463 WATR 535  HOH  HT     84   4.17000000e-01   1.008           0
-    2464 WATR 536  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2465 WATR 536  HOH  HT     84   4.17000000e-01   1.008           0
+    2464 WATR 535  HOH  HT     84   4.17000000e-01   1.008           0
+    2465 WATR 536  HOH  OT     85  -8.34000000e-01 15.9994           0
     2466 WATR 536  HOH  HT     84   4.17000000e-01   1.008           0
-    2467 WATR 537  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2468 WATR 537  HOH  HT     84   4.17000000e-01   1.008           0
+    2467 WATR 536  HOH  HT     84   4.17000000e-01   1.008           0
+    2468 WATR 537  HOH  OT     85  -8.34000000e-01 15.9994           0
     2469 WATR 537  HOH  HT     84   4.17000000e-01   1.008           0
-    2470 WATR 538  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2471 WATR 538  HOH  HT     84   4.17000000e-01   1.008           0
+    2470 WATR 537  HOH  HT     84   4.17000000e-01   1.008           0
+    2471 WATR 538  HOH  OT     85  -8.34000000e-01 15.9994           0
     2472 WATR 538  HOH  HT     84   4.17000000e-01   1.008           0
-    2473 WATR 539  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2474 WATR 539  HOH  HT     84   4.17000000e-01   1.008           0
+    2473 WATR 538  HOH  HT     84   4.17000000e-01   1.008           0
+    2474 WATR 539  HOH  OT     85  -8.34000000e-01 15.9994           0
     2475 WATR 539  HOH  HT     84   4.17000000e-01   1.008           0
-    2476 WATR 540  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2477 WATR 540  HOH  HT     84   4.17000000e-01   1.008           0
+    2476 WATR 539  HOH  HT     84   4.17000000e-01   1.008           0
+    2477 WATR 540  HOH  OT     85  -8.34000000e-01 15.9994           0
     2478 WATR 540  HOH  HT     84   4.17000000e-01   1.008           0
-    2479 WATR 541  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2480 WATR 541  HOH  HT     84   4.17000000e-01   1.008           0
+    2479 WATR 540  HOH  HT     84   4.17000000e-01   1.008           0
+    2480 WATR 541  HOH  OT     85  -8.34000000e-01 15.9994           0
     2481 WATR 541  HOH  HT     84   4.17000000e-01   1.008           0
-    2482 WATR 542  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2483 WATR 542  HOH  HT     84   4.17000000e-01   1.008           0
+    2482 WATR 541  HOH  HT     84   4.17000000e-01   1.008           0
+    2483 WATR 542  HOH  OT     85  -8.34000000e-01 15.9994           0
     2484 WATR 542  HOH  HT     84   4.17000000e-01   1.008           0
-    2485 WATR 543  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2486 WATR 543  HOH  HT     84   4.17000000e-01   1.008           0
+    2485 WATR 542  HOH  HT     84   4.17000000e-01   1.008           0
+    2486 WATR 543  HOH  OT     85  -8.34000000e-01 15.9994           0
     2487 WATR 543  HOH  HT     84   4.17000000e-01   1.008           0
-    2488 WATR 544  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2489 WATR 544  HOH  HT     84   4.17000000e-01   1.008           0
+    2488 WATR 543  HOH  HT     84   4.17000000e-01   1.008           0
+    2489 WATR 544  HOH  OT     85  -8.34000000e-01 15.9994           0
     2490 WATR 544  HOH  HT     84   4.17000000e-01   1.008           0
-    2491 WATR 545  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2492 WATR 545  HOH  HT     84   4.17000000e-01   1.008           0
+    2491 WATR 544  HOH  HT     84   4.17000000e-01   1.008           0
+    2492 WATR 545  HOH  OT     85  -8.34000000e-01 15.9994           0
     2493 WATR 545  HOH  HT     84   4.17000000e-01   1.008           0
-    2494 WATR 546  HOH  OT     85  -8.34000000e-01 15.9994           0
-    2495 WATR 546  HOH  HT     84   4.17000000e-01   1.008           0
+    2494 WATR 545  HOH  HT     84   4.17000000e-01   1.008           0
+    2495 WATR 546  HOH  OT     85  -8.34000000e-01 15.9994           0
     2496 WATR 546  HOH  HT     84   4.17000000e-01   1.008           0
-    2497 SALT 4    ION  SOD    87   1.00000000e+00 22.9897           0
+    2497 WATR 546  HOH  HT     84   4.17000000e-01   1.008           0
     2498 WATR 547  HOH  OT     85  -8.34000000e-01 15.9994           0
     2499 WATR 547  HOH  HT     84   4.17000000e-01   1.008           0
     2500 WATR 547  HOH  HT     84   4.17000000e-01   1.008           0
@@ -3060,275 +3060,275 @@ PSF
      865     867     868     869     868     870     871     872
      871     873     874     875     874     876     877     878
      877     879     880     881     880     882     883     884
-     883     885     886     887     886     888     889     890
-     889     891     892     893     892     894     895     896
-     895     897     898     899     898     900     901     902
-     901     903     904     905     904     906     907     908
-     907     909     910     911     910     912     913     914
-     913     915     916     917     916     918     919     920
-     919     921     922     923     922     924     925     926
-     925     927     928     929     928     930     931     932
-     931     933     934     935     934     936     937     938
-     937     939     940     941     940     942     943     944
-     943     945     946     947     946     948     949     950
-     949     951     952     953     952     954     955     956
-     955     957     958     959     958     960     961     962
-     961     963     964     965     964     966     967     968
-     967     969     970     971     970     972     973     974
-     973     975     976     977     976     978     979     980
-     979     981     982     983     982     984     985     986
-     985     987     988     989     988     990     991     992
-     991     993     994     995     994     996     997     998
-     997     999    1000    1001    1000    1002    1003    1004
-    1003    1005    1006    1007    1006    1008    1009    1010
-    1009    1011    1012    1013    1012    1014    1015    1016
-    1015    1017    1018    1019    1018    1020    1021    1022
-    1021    1023    1024    1025    1024    1026    1027    1028
-    1027    1029    1030    1031    1030    1032    1033    1034
-    1033    1035    1036    1037    1036    1038    1039    1040
-    1039    1041    1042    1043    1042    1044    1045    1046
-    1045    1047    1048    1049    1048    1050    1051    1052
-    1051    1053    1054    1055    1054    1056    1057    1058
-    1057    1059    1060    1061    1060    1062    1063    1064
-    1063    1065    1066    1067    1066    1068    1069    1070
-    1069    1071    1072    1073    1072    1074    1075    1076
-    1075    1077    1078    1079    1078    1080    1081    1082
-    1081    1083    1084    1085    1084    1086    1087    1088
-    1087    1089    1090    1091    1090    1092    1093    1094
-    1093    1095    1096    1097    1096    1098    1099    1100
-    1099    1101    1102    1103    1102    1104    1105    1106
-    1105    1107    1108    1109    1108    1110    1111    1112
-    1111    1113    1114    1115    1114    1116    1117    1118
-    1117    1119    1120    1121    1120    1122    1123    1124
-    1123    1125    1126    1127    1126    1128    1129    1130
-    1129    1131    1132    1133    1132    1134    1135    1136
-    1135    1137    1138    1139    1138    1140    1141    1142
-    1141    1143    1144    1145    1144    1146    1147    1148
-    1147    1149    1150    1151    1150    1152    1153    1154
-    1153    1155    1156    1157    1156    1158    1159    1160
-    1159    1161    1162    1163    1162    1164    1165    1166
-    1165    1167    1168    1169    1168    1170    1171    1172
-    1171    1173    1174    1175    1174    1176    1177    1178
-    1177    1179    1180    1181    1180    1182    1183    1184
-    1183    1185    1186    1187    1186    1188    1189    1190
-    1189    1191    1192    1193    1192    1194    1195    1196
-    1195    1197    1198    1199    1198    1200    1201    1202
-    1201    1203    1204    1205    1204    1206    1207    1208
-    1207    1209    1210    1211    1210    1212    1213    1214
-    1213    1215    1216    1217    1216    1218    1219    1220
-    1219    1221    1222    1223    1222    1224    1225    1226
-    1225    1227    1228    1229    1228    1230    1231    1232
-    1231    1233    1234    1235    1234    1236    1237    1238
-    1237    1239    1240    1241    1240    1242    1243    1244
-    1243    1245    1246    1247    1246    1248    1249    1250
-    1249    1251    1252    1253    1252    1254    1255    1256
-    1255    1257    1258    1259    1258    1260    1261    1262
-    1261    1263    1264    1265    1264    1266    1267    1268
-    1267    1269    1270    1271    1270    1272    1273    1274
-    1273    1275    1276    1277    1276    1278    1279    1280
-    1279    1281    1282    1283    1282    1284    1285    1286
-    1285    1287    1288    1289    1288    1290    1291    1292
-    1291    1293    1294    1295    1294    1296    1297    1298
-    1297    1299    1300    1301    1300    1302    1303    1304
-    1303    1305    1306    1307    1306    1308    1309    1310
-    1309    1311    1312    1313    1312    1314    1315    1316
-    1315    1317    1318    1319    1318    1320    1321    1322
-    1321    1323    1324    1325    1324    1326    1327    1328
-    1327    1329    1330    1331    1330    1332    1333    1334
-    1333    1335    1336    1337    1336    1338    1339    1340
-    1339    1341    1342    1343    1342    1344    1345    1346
-    1345    1347    1348    1349    1348    1350    1351    1352
-    1351    1353    1354    1355    1354    1356    1357    1358
-    1357    1359    1360    1361    1360    1362    1363    1364
-    1363    1365    1366    1367    1366    1368    1369    1370
-    1369    1371    1372    1373    1372    1374    1375    1376
-    1375    1377    1378    1379    1378    1380    1381    1382
-    1381    1383    1384    1385    1384    1386    1387    1388
-    1387    1389    1390    1391    1390    1392    1393    1394
-    1393    1395    1396    1397    1396    1398    1399    1400
-    1399    1401    1402    1403    1402    1404    1405    1406
-    1405    1407    1408    1409    1408    1410    1411    1412
-    1411    1413    1414    1415    1414    1416    1417    1418
-    1417    1419    1420    1421    1420    1422    1423    1424
-    1423    1425    1426    1427    1426    1428    1429    1430
-    1429    1431    1432    1433    1432    1434    1435    1436
-    1435    1437    1438    1439    1438    1440    1441    1442
-    1441    1443    1444    1445    1444    1446    1447    1448
-    1447    1449    1450    1451    1450    1452    1453    1454
-    1453    1455    1456    1457    1456    1458    1459    1460
-    1459    1461    1462    1463    1462    1464    1465    1466
-    1465    1467    1468    1469    1468    1470    1471    1472
-    1471    1473    1474    1475    1474    1476    1477    1478
-    1477    1479    1480    1481    1480    1482    1483    1484
-    1483    1485    1486    1487    1486    1488    1489    1490
-    1489    1491    1492    1493    1492    1494    1495    1496
-    1495    1497    1498    1499    1498    1500    1501    1502
-    1501    1503    1504    1505    1504    1506    1507    1508
-    1507    1509    1510    1511    1510    1512    1513    1514
-    1513    1515    1516    1517    1516    1518    1519    1520
-    1519    1521    1522    1523    1522    1524    1525    1526
-    1525    1527    1529    1530    1529    1531    1532    1533
-    1532    1534    1535    1536    1535    1537    1538    1539
-    1538    1540    1541    1542    1541    1543    1544    1545
-    1544    1546    1547    1548    1547    1549    1550    1551
-    1550    1552    1553    1554    1553    1555    1556    1557
-    1556    1558    1559    1560    1559    1561    1562    1563
-    1562    1564    1565    1566    1565    1567    1568    1569
-    1568    1570    1571    1572    1571    1573    1574    1575
-    1574    1576    1577    1578    1577    1579    1580    1581
-    1580    1582    1583    1584    1583    1585    1586    1587
-    1586    1588    1589    1590    1589    1591    1592    1593
-    1592    1594    1595    1596    1595    1597    1598    1599
-    1598    1600    1601    1602    1601    1603    1604    1605
-    1604    1606    1607    1608    1607    1609    1610    1611
-    1610    1612    1613    1614    1613    1615    1616    1617
-    1616    1618    1619    1620    1619    1621    1622    1623
-    1622    1624    1625    1626    1625    1627    1628    1629
-    1628    1630    1631    1632    1631    1633    1634    1635
-    1634    1636    1637    1638    1637    1639    1640    1641
-    1640    1642    1643    1644    1643    1645    1646    1647
-    1646    1648    1649    1650    1649    1651    1652    1653
-    1652    1654    1655    1656    1655    1657    1658    1659
-    1658    1660    1661    1662    1661    1663    1664    1665
-    1664    1666    1667    1668    1667    1669    1670    1671
-    1670    1672    1673    1674    1673    1675    1676    1677
-    1676    1678    1679    1680    1679    1681    1682    1683
-    1682    1684    1685    1686    1685    1687    1688    1689
-    1688    1690    1691    1692    1691    1693    1694    1695
-    1694    1696    1697    1698    1697    1699    1700    1701
-    1700    1702    1703    1704    1703    1705    1706    1707
-    1706    1708    1709    1710    1709    1711    1712    1713
-    1712    1714    1715    1716    1715    1717    1718    1719
-    1718    1720    1721    1722    1721    1723    1724    1725
-    1724    1726    1727    1728    1727    1729    1730    1731
-    1730    1732    1733    1734    1733    1735    1736    1737
-    1736    1738    1739    1740    1739    1741    1742    1743
-    1742    1744    1745    1746    1745    1747    1748    1749
-    1748    1750    1751    1752    1751    1753    1754    1755
-    1754    1756    1757    1758    1757    1759    1760    1761
-    1760    1762    1763    1764    1763    1765    1766    1767
-    1766    1768    1769    1770    1769    1771    1772    1773
-    1772    1774    1775    1776    1775    1777    1778    1779
-    1778    1780    1781    1782    1781    1783    1784    1785
-    1784    1786    1787    1788    1787    1789    1790    1791
-    1790    1792    1793    1794    1793    1795    1796    1797
-    1796    1798    1799    1800    1799    1801    1802    1803
-    1802    1804    1805    1806    1805    1807    1808    1809
-    1808    1810    1811    1812    1811    1813    1814    1815
-    1814    1816    1817    1818    1817    1819    1820    1821
-    1820    1822    1823    1824    1823    1825    1826    1827
-    1826    1828    1829    1830    1829    1831    1832    1833
-    1832    1834    1835    1836    1835    1837    1838    1839
-    1838    1840    1841    1842    1841    1843    1844    1845
-    1844    1846    1847    1848    1847    1849    1850    1851
-    1850    1852    1853    1854    1853    1855    1856    1857
-    1856    1858    1859    1860    1859    1861    1862    1863
-    1862    1864    1865    1866    1865    1867    1868    1869
-    1868    1870    1871    1872    1871    1873    1874    1875
-    1874    1876    1877    1878    1877    1879    1880    1881
-    1880    1882    1883    1884    1883    1885    1886    1887
-    1886    1888    1889    1890    1889    1891    1892    1893
-    1892    1894    1895    1896    1895    1897    1898    1899
-    1898    1900    1901    1902    1901    1903    1904    1905
-    1904    1906    1907    1908    1907    1909    1910    1911
-    1910    1912    1913    1914    1913    1915    1916    1917
-    1916    1918    1919    1920    1919    1921    1922    1923
-    1922    1924    1925    1926    1925    1927    1928    1929
-    1928    1930    1931    1932    1931    1933    1934    1935
-    1934    1936    1937    1938    1937    1939    1940    1941
-    1940    1942    1943    1944    1943    1945    1946    1947
-    1946    1948    1949    1950    1949    1951    1952    1953
-    1952    1954    1955    1956    1955    1957    1958    1959
-    1958    1960    1961    1962    1961    1963    1964    1965
-    1964    1966    1967    1968    1967    1969    1970    1971
-    1970    1972    1973    1974    1973    1975    1976    1977
-    1976    1978    1979    1980    1979    1981    1982    1983
-    1982    1984    1985    1986    1985    1987    1988    1989
-    1988    1990    1991    1992    1991    1993    1994    1995
-    1994    1996    1997    1998    1997    1999    2000    2001
-    2000    2002    2003    2004    2003    2005    2007    2008
-    2007    2009    2010    2011    2010    2012    2013    2014
-    2013    2015    2016    2017    2016    2018    2019    2020
-    2019    2021    2022    2023    2022    2024    2025    2026
-    2025    2027    2028    2029    2028    2030    2031    2032
-    2031    2033    2034    2035    2034    2036    2037    2038
-    2037    2039    2040    2041    2040    2042    2043    2044
-    2043    2045    2046    2047    2046    2048    2049    2050
-    2049    2051    2052    2053    2052    2054    2055    2056
-    2055    2057    2058    2059    2058    2060    2061    2062
-    2061    2063    2064    2065    2064    2066    2067    2068
-    2067    2069    2070    2071    2070    2072    2073    2074
-    2073    2075    2076    2077    2076    2078    2079    2080
-    2079    2081    2082    2083    2082    2084    2085    2086
-    2085    2087    2088    2089    2088    2090    2091    2092
-    2091    2093    2094    2095    2094    2096    2097    2098
-    2097    2099    2100    2101    2100    2102    2103    2104
-    2103    2105    2106    2107    2106    2108    2109    2110
-    2109    2111    2112    2113    2112    2114    2115    2116
-    2115    2117    2118    2119    2118    2120    2121    2122
-    2121    2123    2124    2125    2124    2126    2127    2128
-    2127    2129    2130    2131    2130    2132    2133    2134
-    2133    2135    2136    2137    2136    2138    2139    2140
-    2139    2141    2142    2143    2142    2144    2145    2146
-    2145    2147    2148    2149    2148    2150    2151    2152
-    2151    2153    2154    2155    2154    2156    2157    2158
-    2157    2159    2160    2161    2160    2162    2163    2164
-    2163    2165    2166    2167    2166    2168    2169    2170
-    2169    2171    2172    2173    2172    2174    2175    2176
-    2175    2177    2178    2179    2178    2180    2181    2182
-    2181    2183    2184    2185    2184    2186    2187    2188
-    2187    2189    2190    2191    2190    2192    2193    2194
-    2193    2195    2196    2197    2196    2198    2199    2200
-    2199    2201    2202    2203    2202    2204    2205    2206
-    2205    2207    2208    2209    2208    2210    2211    2212
-    2211    2213    2214    2215    2214    2216    2217    2218
-    2217    2219    2220    2221    2220    2222    2223    2224
-    2223    2225    2226    2227    2226    2228    2229    2230
-    2229    2231    2232    2233    2232    2234    2235    2236
-    2235    2237    2238    2239    2238    2240    2241    2242
-    2241    2243    2244    2245    2244    2246    2247    2248
-    2247    2249    2250    2251    2250    2252    2253    2254
-    2253    2255    2256    2257    2256    2258    2259    2260
-    2259    2261    2262    2263    2262    2264    2265    2266
-    2265    2267    2268    2269    2268    2270    2271    2272
-    2271    2273    2274    2275    2274    2276    2277    2278
-    2277    2279    2280    2281    2280    2282    2283    2284
-    2283    2285    2286    2287    2286    2288    2289    2290
-    2289    2291    2292    2293    2292    2294    2295    2296
-    2295    2297    2298    2299    2298    2300    2301    2302
-    2301    2303    2304    2305    2304    2306    2307    2308
-    2307    2309    2310    2311    2310    2312    2313    2314
-    2313    2315    2316    2317    2316    2318    2319    2320
-    2319    2321    2322    2323    2322    2324    2325    2326
-    2325    2327    2328    2329    2328    2330    2331    2332
-    2331    2333    2334    2335    2334    2336    2337    2338
-    2337    2339    2340    2341    2340    2342    2343    2344
-    2343    2345    2346    2347    2346    2348    2349    2350
-    2349    2351    2352    2353    2352    2354    2355    2356
-    2355    2357    2358    2359    2358    2360    2361    2362
-    2361    2363    2365    2366    2365    2367    2368    2369
-    2368    2370    2371    2372    2371    2373    2374    2375
-    2374    2376    2377    2378    2377    2379    2380    2381
-    2380    2382    2383    2384    2383    2385    2386    2387
-    2386    2388    2389    2390    2389    2391    2392    2393
-    2392    2394    2395    2396    2395    2397    2398    2399
-    2398    2400    2401    2402    2401    2403    2404    2405
-    2404    2406    2407    2408    2407    2409    2410    2411
-    2410    2412    2413    2414    2413    2415    2416    2417
-    2416    2418    2419    2420    2419    2421    2422    2423
-    2422    2424    2425    2426    2425    2427    2428    2429
-    2428    2430    2431    2432    2431    2433    2434    2435
-    2434    2436    2437    2438    2437    2439    2440    2441
-    2440    2442    2443    2444    2443    2445    2446    2447
-    2446    2448    2449    2450    2449    2451    2452    2453
-    2452    2454    2455    2456    2455    2457    2458    2459
-    2458    2460    2461    2462    2461    2463    2464    2465
-    2464    2466    2467    2468    2467    2469    2470    2471
-    2470    2472    2473    2474    2473    2475    2476    2477
-    2476    2478    2479    2480    2479    2481    2482    2483
-    2482    2484    2485    2486    2485    2487    2488    2489
-    2488    2490    2491    2492    2491    2493    2494    2495
-    2494    2496    2498    2499    2498    2500    2501    2502
+     883     885     887     888     887     889     890     891
+     890     892     893     894     893     895     896     897
+     896     898     899     900     899     901     902     903
+     902     904     905     906     905     907     908     909
+     908     910     911     912     911     913     914     915
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@@ -3907,185 +3907,185 @@ PSF
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+    2148    2147    2149    2151    2150    2152    2154    2153    2155
+    2157    2156    2158    2160    2159    2161    2163    2162    2164
+    2166    2165    2167    2169    2168    2170    2172    2171    2173
+    2175    2174    2176    2178    2177    2179    2181    2180    2182
+    2184    2183    2185    2187    2186    2188    2190    2189    2191
+    2193    2192    2194    2196    2195    2197    2199    2198    2200
+    2202    2201    2203    2205    2204    2206    2208    2207    2209
+    2211    2210    2212    2214    2213    2215    2217    2216    2218
+    2220    2219    2221    2223    2222    2224    2226    2225    2227
+    2229    2228    2230    2232    2231    2233    2235    2234    2236
+    2238    2237    2239    2241    2240    2242    2244    2243    2245
+    2247    2246    2248    2250    2249    2251    2253    2252    2254
+    2256    2255    2257    2259    2258    2260    2262    2261    2263
+    2265    2264    2266    2268    2267    2269    2271    2270    2272
+    2274    2273    2275    2277    2276    2278    2280    2279    2281
+    2283    2282    2284    2286    2285    2287    2289    2288    2290
+    2292    2291    2293    2295    2294    2296    2298    2297    2299
+    2301    2300    2302    2304    2303    2305    2307    2306    2308
+    2310    2309    2311    2313    2312    2314    2316    2315    2317
+    2319    2318    2320    2322    2321    2323    2325    2324    2326
+    2328    2327    2329    2331    2330    2332    2334    2333    2335
+    2337    2336    2338    2340    2339    2341    2343    2342    2344
+    2346    2345    2347    2349    2348    2350    2352    2351    2353
+    2355    2354    2356    2358    2357    2359    2361    2360    2362
+    2364    2363    2365    2367    2366    2368    2370    2369    2371
+    2373    2372    2374    2376    2375    2377    2379    2378    2380
+    2382    2381    2383    2385    2384    2386    2388    2387    2389
+    2391    2390    2392    2394    2393    2395    2397    2396    2398
+    2400    2399    2401    2403    2402    2404    2406    2405    2407
+    2409    2408    2410    2412    2411    2413    2415    2414    2416
+    2418    2417    2419    2421    2420    2422    2424    2423    2425
+    2427    2426    2428    2430    2429    2431    2433    2432    2434
+    2436    2435    2437    2439    2438    2440    2442    2441    2443
+    2445    2444    2446    2448    2447    2449    2451    2450    2452
+    2454    2453    2455    2457    2456    2458    2460    2459    2461
+    2463    2462    2464    2466    2465    2467    2469    2468    2470
+    2472    2471    2473    2475    2474    2476    2478    2477    2479
+    2481    2480    2482    2484    2483    2485    2487    2486    2488
+    2490    2489    2491    2493    2492    2494    2496    2495    2497
     2499    2498    2500    2502    2501    2503    2505    2504    2506
     2508    2507    2509    2511    2510    2512    2514    2513    2515
     2517    2516    2518    2520    2519    2521    2523    2522    2524
diff --git a/tools/ch2lmp/example-cmap/convert.sh b/tools/ch2lmp/example-cmap/convert.sh
new file mode 100755
index 0000000000..88c4de8178
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/convert.sh
@@ -0,0 +1,4 @@
+#!/bin/sh
+rm -f *.dump *.restart? *.restart
+../charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1
+cp ../../../potentials/charmm36.cmap .
diff --git a/tools/ch2lmp/example/1ac7.data b/tools/ch2lmp/example/1ac7.data
index 152a74c019..1247597c90 100644
--- a/tools/ch2lmp/example/1ac7.data
+++ b/tools/ch2lmp/example/1ac7.data
@@ -1,4 +1,4 @@
-LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct  5 18:18:20 EDT 2016
+LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
 
         1968  atoms
         1516  bonds
@@ -692,109 +692,109 @@ Atoms # full
      588      53    30    -0.834   -10.3922180683    1.81228193171    20.4215129059  # OT
      589      53     1     0.417   -9.63526774103    2.39816420833    20.4215129059  # HT
      590      53     1     0.417   -11.1491683956    2.39816420833    20.4215129059  # HT
-     591      54    38         1   -10.3922180683  -0.650923230659    22.8847180683  # SOD
-     592      55    30    -0.834   -12.8554232307    1.81228193171    22.8847180683  # OT
-     593      55     1     0.417   -12.0984729034    2.39816420833    22.8847180683  # HT
-     594      55     1     0.417   -13.6123735579    2.39816420833    22.8847180683  # HT
-     595      56    30    -0.834   -12.8554232307  -0.650923230659    25.3479232307  # OT
-     596      56     1     0.417   -12.0984729034 -0.0650409540408    25.3479232307  # HT
-     597      56     1     0.417   -13.6123735579 -0.0650409540408    25.3479232307  # HT
-     598      57    30    -0.834   -10.3922180683    1.81228193171    25.3479232307  # OT
-     599      57     1     0.417   -9.63526774103    2.39816420833    25.3479232307  # HT
-     600      57     1     0.417   -11.1491683956    2.39816420833    25.3479232307  # HT
-     601      58    30    -0.834   -10.3922180683  -0.650923230659     27.811128393  # OT
-     602      58     1     0.417   -9.63526774103 -0.0650409540408     27.811128393  # HT
-     603      58     1     0.417   -11.1491683956 -0.0650409540408     27.811128393  # HT
-     604      59    30    -0.834   -12.8554232307    1.81228193171     27.811128393  # OT
-     605      59     1     0.417   -12.0984729034    2.39816420833     27.811128393  # HT
-     606      59     1     0.417   -13.6123735579    2.39816420833     27.811128393  # HT
-     607      60    30    -0.834   -12.8554232307  -0.650923230659    30.2743335554  # OT
-     608      60     1     0.417   -12.0984729034 -0.0650409540408    30.2743335554  # HT
-     609      60     1     0.417   -13.6123735579 -0.0650409540408    30.2743335554  # HT
-     610      61    30    -0.834   -10.3922180683    1.81228193171    30.2743335554  # OT
-     611      61     1     0.417   -9.63526774103    2.39816420833    30.2743335554  # HT
-     612      61     1     0.417   -11.1491683956    2.39816420833    30.2743335554  # HT
-     613      62    30    -0.834   -10.3922180683  -0.650923230659    32.7375387178  # OT
-     614      62     1     0.417   -9.63526774103 -0.0650409540408    32.7375387178  # HT
-     615      62     1     0.417   -11.1491683956 -0.0650409540408    32.7375387178  # HT
-     616      63    30    -0.834   -12.8554232307    1.81228193171    32.7375387178  # OT
-     617      63     1     0.417   -12.0984729034    2.39816420833    32.7375387178  # HT
-     618      63     1     0.417   -13.6123735579    2.39816420833    32.7375387178  # HT
-     619      64    30    -0.834   -12.8554232307    4.27548709408   -4.21053871777  # OT
-     620      64     1     0.417   -12.0984729034     4.8613693707   -4.21053871777  # HT
-     621      64     1     0.417   -13.6123735579     4.8613693707   -4.21053871777  # HT
-     622      65    30    -0.834   -10.3922180683    6.73869225645   -4.21053871777  # OT
-     623      65     1     0.417   -9.63526774103    7.32457453307   -4.21053871777  # HT
-     624      65     1     0.417   -11.1491683956    7.32457453307   -4.21053871777  # HT
-     625      66    30    -0.834   -10.3922180683    4.27548709408    -1.7473335554  # OT
-     626      66     1     0.417   -9.63526774103     4.8613693707    -1.7473335554  # HT
-     627      66     1     0.417   -11.1491683956     4.8613693707    -1.7473335554  # HT
-     628      67    30    -0.834   -12.8554232307    6.73869225645    -1.7473335554  # OT
-     629      67     1     0.417   -12.0984729034    7.32457453307    -1.7473335554  # HT
-     630      67     1     0.417   -13.6123735579    7.32457453307    -1.7473335554  # HT
-     631      68    30    -0.834   -12.8554232307    4.27548709408   0.715871606972  # OT
-     632      68     1     0.417   -12.0984729034     4.8613693707   0.715871606972  # HT
-     633      68     1     0.417   -13.6123735579     4.8613693707   0.715871606972  # HT
-     634      69    30    -0.834   -10.3922180683    6.73869225645   0.715871606972  # OT
-     635      69     1     0.417   -9.63526774103    7.32457453307   0.715871606972  # HT
-     636      69     1     0.417   -11.1491683956    7.32457453307   0.715871606972  # HT
-     637      70    30    -0.834   -10.3922180683    4.27548709408    3.17907676934  # OT
-     638      70     1     0.417   -9.63526774103     4.8613693707    3.17907676934  # HT
-     639      70     1     0.417   -11.1491683956     4.8613693707    3.17907676934  # HT
-     640      71    30    -0.834   -12.8554232307    6.73869225645    3.17907676934  # OT
-     641      71     1     0.417   -12.0984729034    7.32457453307    3.17907676934  # HT
-     642      71     1     0.417   -13.6123735579    7.32457453307    3.17907676934  # HT
-     643      72    30    -0.834   -12.8554232307    4.27548709408    5.64228193171  # OT
-     644      72     1     0.417   -12.0984729034     4.8613693707    5.64228193171  # HT
-     645      72     1     0.417   -13.6123735579     4.8613693707    5.64228193171  # HT
-     646      73    30    -0.834   -12.8554232307    6.73869225645    13.0318974188  # OT
-     647      73     1     0.417   -12.0984729034    7.32457453307    13.0318974188  # HT
-     648      73     1     0.417   -13.6123735579    7.32457453307    13.0318974188  # HT
-     649      74    30    -0.834   -12.8554232307    4.27548709408    15.4951025812  # OT
-     650      74     1     0.417   -12.0984729034     4.8613693707    15.4951025812  # HT
-     651      74     1     0.417   -13.6123735579     4.8613693707    15.4951025812  # HT
-     652      75    30    -0.834   -10.3922180683    4.27548709408    17.9583077436  # OT
-     653      75     1     0.417   -9.63526774103     4.8613693707    17.9583077436  # HT
-     654      75     1     0.417   -11.1491683956     4.8613693707    17.9583077436  # HT
-     655      76    30    -0.834   -12.8554232307    6.73869225645    17.9583077436  # OT
-     656      76     1     0.417   -12.0984729034    7.32457453307    17.9583077436  # HT
-     657      76     1     0.417   -13.6123735579    7.32457453307    17.9583077436  # HT
-     658      77    30    -0.834   -12.8554232307    4.27548709408    20.4215129059  # OT
-     659      77     1     0.417   -12.0984729034     4.8613693707    20.4215129059  # HT
-     660      77     1     0.417   -13.6123735579     4.8613693707    20.4215129059  # HT
-     661      78    30    -0.834   -10.3922180683    6.73869225645    20.4215129059  # OT
-     662      78     1     0.417   -9.63526774103    7.32457453307    20.4215129059  # HT
-     663      78     1     0.417   -11.1491683956    7.32457453307    20.4215129059  # HT
-     664      79    30    -0.834   -10.3922180683    4.27548709408    22.8847180683  # OT
-     665      79     1     0.417   -9.63526774103     4.8613693707    22.8847180683  # HT
-     666      79     1     0.417   -11.1491683956     4.8613693707    22.8847180683  # HT
-     667      80    30    -0.834   -12.8554232307    6.73869225645    22.8847180683  # OT
-     668      80     1     0.417   -12.0984729034    7.32457453307    22.8847180683  # HT
-     669      80     1     0.417   -13.6123735579    7.32457453307    22.8847180683  # HT
-     670      81    30    -0.834   -12.8554232307    4.27548709408    25.3479232307  # OT
-     671      81     1     0.417   -12.0984729034     4.8613693707    25.3479232307  # HT
-     672      81     1     0.417   -13.6123735579     4.8613693707    25.3479232307  # HT
-     673      82    30    -0.834   -10.3922180683    6.73869225645    25.3479232307  # OT
-     674      82     1     0.417   -9.63526774103    7.32457453307    25.3479232307  # HT
-     675      82     1     0.417   -11.1491683956    7.32457453307    25.3479232307  # HT
-     676      83    30    -0.834   -10.3922180683    4.27548709408     27.811128393  # OT
-     677      83     1     0.417   -9.63526774103     4.8613693707     27.811128393  # HT
-     678      83     1     0.417   -11.1491683956     4.8613693707     27.811128393  # HT
-     679      84    30    -0.834   -12.8554232307    6.73869225645     27.811128393  # OT
-     680      84     1     0.417   -12.0984729034    7.32457453307     27.811128393  # HT
-     681      84     1     0.417   -13.6123735579    7.32457453307     27.811128393  # HT
-     682      85    30    -0.834   -12.8554232307    4.27548709408    30.2743335554  # OT
-     683      85     1     0.417   -12.0984729034     4.8613693707    30.2743335554  # HT
-     684      85     1     0.417   -13.6123735579     4.8613693707    30.2743335554  # HT
-     685      86    30    -0.834   -10.3922180683    6.73869225645    30.2743335554  # OT
-     686      86     1     0.417   -9.63526774103    7.32457453307    30.2743335554  # HT
-     687      86     1     0.417   -11.1491683956    7.32457453307    30.2743335554  # HT
-     688      87    30    -0.834   -10.3922180683    4.27548709408    32.7375387178  # OT
-     689      87     1     0.417   -9.63526774103     4.8613693707    32.7375387178  # HT
-     690      87     1     0.417   -11.1491683956     4.8613693707    32.7375387178  # HT
-     691      88    30    -0.834   -12.8554232307    6.73869225645    32.7375387178  # OT
-     692      88     1     0.417   -12.0984729034    7.32457453307    32.7375387178  # HT
-     693      88     1     0.417   -13.6123735579    7.32457453307    32.7375387178  # HT
+     591      54    30    -0.834   -10.3922180683  -0.650923230659    22.8847180683  # OT
+     592      54     1     0.417   -9.63526774103 -0.0650409540408    22.8847180683  # HT
+     593      54     1     0.417   -11.1491683956 -0.0650409540408    22.8847180683  # HT
+     594      55    30    -0.834   -12.8554232307    1.81228193171    22.8847180683  # OT
+     595      55     1     0.417   -12.0984729034    2.39816420833    22.8847180683  # HT
+     596      55     1     0.417   -13.6123735579    2.39816420833    22.8847180683  # HT
+     597      56    30    -0.834   -12.8554232307  -0.650923230659    25.3479232307  # OT
+     598      56     1     0.417   -12.0984729034 -0.0650409540408    25.3479232307  # HT
+     599      56     1     0.417   -13.6123735579 -0.0650409540408    25.3479232307  # HT
+     600      57    30    -0.834   -10.3922180683    1.81228193171    25.3479232307  # OT
+     601      57     1     0.417   -9.63526774103    2.39816420833    25.3479232307  # HT
+     602      57     1     0.417   -11.1491683956    2.39816420833    25.3479232307  # HT
+     603      58    30    -0.834   -10.3922180683  -0.650923230659     27.811128393  # OT
+     604      58     1     0.417   -9.63526774103 -0.0650409540408     27.811128393  # HT
+     605      58     1     0.417   -11.1491683956 -0.0650409540408     27.811128393  # HT
+     606      59    30    -0.834   -12.8554232307    1.81228193171     27.811128393  # OT
+     607      59     1     0.417   -12.0984729034    2.39816420833     27.811128393  # HT
+     608      59     1     0.417   -13.6123735579    2.39816420833     27.811128393  # HT
+     609      60    30    -0.834   -12.8554232307  -0.650923230659    30.2743335554  # OT
+     610      60     1     0.417   -12.0984729034 -0.0650409540408    30.2743335554  # HT
+     611      60     1     0.417   -13.6123735579 -0.0650409540408    30.2743335554  # HT
+     612      61    30    -0.834   -10.3922180683    1.81228193171    30.2743335554  # OT
+     613      61     1     0.417   -9.63526774103    2.39816420833    30.2743335554  # HT
+     614      61     1     0.417   -11.1491683956    2.39816420833    30.2743335554  # HT
+     615      62    30    -0.834   -10.3922180683  -0.650923230659    32.7375387178  # OT
+     616      62     1     0.417   -9.63526774103 -0.0650409540408    32.7375387178  # HT
+     617      62     1     0.417   -11.1491683956 -0.0650409540408    32.7375387178  # HT
+     618      63    30    -0.834   -12.8554232307    1.81228193171    32.7375387178  # OT
+     619      63     1     0.417   -12.0984729034    2.39816420833    32.7375387178  # HT
+     620      63     1     0.417   -13.6123735579    2.39816420833    32.7375387178  # HT
+     621      64    30    -0.834   -12.8554232307    4.27548709408   -4.21053871777  # OT
+     622      64     1     0.417   -12.0984729034     4.8613693707   -4.21053871777  # HT
+     623      64     1     0.417   -13.6123735579     4.8613693707   -4.21053871777  # HT
+     624      65    30    -0.834   -10.3922180683    6.73869225645   -4.21053871777  # OT
+     625      65     1     0.417   -9.63526774103    7.32457453307   -4.21053871777  # HT
+     626      65     1     0.417   -11.1491683956    7.32457453307   -4.21053871777  # HT
+     627      66    30    -0.834   -10.3922180683    4.27548709408    -1.7473335554  # OT
+     628      66     1     0.417   -9.63526774103     4.8613693707    -1.7473335554  # HT
+     629      66     1     0.417   -11.1491683956     4.8613693707    -1.7473335554  # HT
+     630      67    30    -0.834   -12.8554232307    6.73869225645    -1.7473335554  # OT
+     631      67     1     0.417   -12.0984729034    7.32457453307    -1.7473335554  # HT
+     632      67     1     0.417   -13.6123735579    7.32457453307    -1.7473335554  # HT
+     633      68    30    -0.834   -12.8554232307    4.27548709408   0.715871606972  # OT
+     634      68     1     0.417   -12.0984729034     4.8613693707   0.715871606972  # HT
+     635      68     1     0.417   -13.6123735579     4.8613693707   0.715871606972  # HT
+     636      69    30    -0.834   -10.3922180683    6.73869225645   0.715871606972  # OT
+     637      69     1     0.417   -9.63526774103    7.32457453307   0.715871606972  # HT
+     638      69     1     0.417   -11.1491683956    7.32457453307   0.715871606972  # HT
+     639      70    30    -0.834   -10.3922180683    4.27548709408    3.17907676934  # OT
+     640      70     1     0.417   -9.63526774103     4.8613693707    3.17907676934  # HT
+     641      70     1     0.417   -11.1491683956     4.8613693707    3.17907676934  # HT
+     642      71    30    -0.834   -12.8554232307    6.73869225645    3.17907676934  # OT
+     643      71     1     0.417   -12.0984729034    7.32457453307    3.17907676934  # HT
+     644      71     1     0.417   -13.6123735579    7.32457453307    3.17907676934  # HT
+     645      72    30    -0.834   -12.8554232307    4.27548709408    5.64228193171  # OT
+     646      72     1     0.417   -12.0984729034     4.8613693707    5.64228193171  # HT
+     647      72     1     0.417   -13.6123735579     4.8613693707    5.64228193171  # HT
+     648      73    30    -0.834   -12.8554232307    6.73869225645    13.0318974188  # OT
+     649      73     1     0.417   -12.0984729034    7.32457453307    13.0318974188  # HT
+     650      73     1     0.417   -13.6123735579    7.32457453307    13.0318974188  # HT
+     651      74    30    -0.834   -12.8554232307    4.27548709408    15.4951025812  # OT
+     652      74     1     0.417   -12.0984729034     4.8613693707    15.4951025812  # HT
+     653      74     1     0.417   -13.6123735579     4.8613693707    15.4951025812  # HT
+     654      75    30    -0.834   -10.3922180683    4.27548709408    17.9583077436  # OT
+     655      75     1     0.417   -9.63526774103     4.8613693707    17.9583077436  # HT
+     656      75     1     0.417   -11.1491683956     4.8613693707    17.9583077436  # HT
+     657      76    30    -0.834   -12.8554232307    6.73869225645    17.9583077436  # OT
+     658      76     1     0.417   -12.0984729034    7.32457453307    17.9583077436  # HT
+     659      76     1     0.417   -13.6123735579    7.32457453307    17.9583077436  # HT
+     660      77    30    -0.834   -12.8554232307    4.27548709408    20.4215129059  # OT
+     661      77     1     0.417   -12.0984729034     4.8613693707    20.4215129059  # HT
+     662      77     1     0.417   -13.6123735579     4.8613693707    20.4215129059  # HT
+     663      78    30    -0.834   -10.3922180683    6.73869225645    20.4215129059  # OT
+     664      78     1     0.417   -9.63526774103    7.32457453307    20.4215129059  # HT
+     665      78     1     0.417   -11.1491683956    7.32457453307    20.4215129059  # HT
+     666      79    30    -0.834   -10.3922180683    4.27548709408    22.8847180683  # OT
+     667      79     1     0.417   -9.63526774103     4.8613693707    22.8847180683  # HT
+     668      79     1     0.417   -11.1491683956     4.8613693707    22.8847180683  # HT
+     669      80    30    -0.834   -12.8554232307    6.73869225645    22.8847180683  # OT
+     670      80     1     0.417   -12.0984729034    7.32457453307    22.8847180683  # HT
+     671      80     1     0.417   -13.6123735579    7.32457453307    22.8847180683  # HT
+     672      81    30    -0.834   -12.8554232307    4.27548709408    25.3479232307  # OT
+     673      81     1     0.417   -12.0984729034     4.8613693707    25.3479232307  # HT
+     674      81     1     0.417   -13.6123735579     4.8613693707    25.3479232307  # HT
+     675      82    30    -0.834   -10.3922180683    6.73869225645    25.3479232307  # OT
+     676      82     1     0.417   -9.63526774103    7.32457453307    25.3479232307  # HT
+     677      82     1     0.417   -11.1491683956    7.32457453307    25.3479232307  # HT
+     678      83    30    -0.834   -10.3922180683    4.27548709408     27.811128393  # OT
+     679      83     1     0.417   -9.63526774103     4.8613693707     27.811128393  # HT
+     680      83     1     0.417   -11.1491683956     4.8613693707     27.811128393  # HT
+     681      84    30    -0.834   -12.8554232307    6.73869225645     27.811128393  # OT
+     682      84     1     0.417   -12.0984729034    7.32457453307     27.811128393  # HT
+     683      84     1     0.417   -13.6123735579    7.32457453307     27.811128393  # HT
+     684      85    30    -0.834   -12.8554232307    4.27548709408    30.2743335554  # OT
+     685      85     1     0.417   -12.0984729034     4.8613693707    30.2743335554  # HT
+     686      85     1     0.417   -13.6123735579     4.8613693707    30.2743335554  # HT
+     687      86    30    -0.834   -10.3922180683    6.73869225645    30.2743335554  # OT
+     688      86     1     0.417   -9.63526774103    7.32457453307    30.2743335554  # HT
+     689      86     1     0.417   -11.1491683956    7.32457453307    30.2743335554  # HT
+     690      87    30    -0.834   -10.3922180683    4.27548709408    32.7375387178  # OT
+     691      87     1     0.417   -9.63526774103     4.8613693707    32.7375387178  # HT
+     692      87     1     0.417   -11.1491683956     4.8613693707    32.7375387178  # HT
+     693      88    38         1   -12.8554232307    6.73869225645    32.7375387178  # SOD
      694      89    30    -0.834   -12.8554232307    9.20189741882   -4.21053871777  # OT
      695      89     1     0.417   -12.0984729034    9.78777969543   -4.21053871777  # HT
      696      89     1     0.417   -13.6123735579    9.78777969543   -4.21053871777  # HT
@@ -915,40 +915,40 @@ Atoms # full
      811     128    30    -0.834   -12.8554232307    19.0547180683   0.715871606972  # OT
      812     128     1     0.417   -12.0984729034    19.6406003449   0.715871606972  # HT
      813     128     1     0.417   -13.6123735579    19.6406003449   0.715871606972  # HT
-     814     129    30    -0.834   -10.3922180683    21.5179232307   0.715871606972  # OT
-     815     129     1     0.417   -9.63526774103    22.1038055073   0.715871606972  # HT
-     816     129     1     0.417   -11.1491683956    22.1038055073   0.715871606972  # HT
-     817     130    30    -0.834   -10.3922180683    19.0547180683    3.17907676934  # OT
-     818     130     1     0.417   -9.63526774103    19.6406003449    3.17907676934  # HT
-     819     130     1     0.417   -11.1491683956    19.6406003449    3.17907676934  # HT
-     820     131    30    -0.834   -12.8554232307    21.5179232307    3.17907676934  # OT
-     821     131     1     0.417   -12.0984729034    22.1038055073    3.17907676934  # HT
-     822     131     1     0.417   -13.6123735579    22.1038055073    3.17907676934  # HT
-     823     132    30    -0.834   -12.8554232307    19.0547180683    5.64228193171  # OT
-     824     132     1     0.417   -12.0984729034    19.6406003449    5.64228193171  # HT
-     825     132     1     0.417   -13.6123735579    19.6406003449    5.64228193171  # HT
-     826     133    30    -0.834   -10.3922180683    21.5179232307    5.64228193171  # OT
-     827     133     1     0.417   -9.63526774103    22.1038055073    5.64228193171  # HT
-     828     133     1     0.417   -11.1491683956    22.1038055073    5.64228193171  # HT
-     829     134    30    -0.834   -10.3922180683    19.0547180683    8.10548709408  # OT
-     830     134     1     0.417   -9.63526774103    19.6406003449    8.10548709408  # HT
-     831     134     1     0.417   -11.1491683956    19.6406003449    8.10548709408  # HT
-     832     135    30    -0.834   -12.8554232307    21.5179232307    8.10548709408  # OT
-     833     135     1     0.417   -12.0984729034    22.1038055073    8.10548709408  # HT
-     834     135     1     0.417   -13.6123735579    22.1038055073    8.10548709408  # HT
-     835     136    30    -0.834   -12.8554232307    19.0547180683    10.5686922564  # OT
-     836     136     1     0.417   -12.0984729034    19.6406003449    10.5686922564  # HT
-     837     136     1     0.417   -13.6123735579    19.6406003449    10.5686922564  # HT
-     838     137    30    -0.834   -10.3922180683    21.5179232307    10.5686922564  # OT
-     839     137     1     0.417   -9.63526774103    22.1038055073    10.5686922564  # HT
-     840     137     1     0.417   -11.1491683956    22.1038055073    10.5686922564  # HT
-     841     138    30    -0.834   -12.8554232307    21.5179232307    13.0318974188  # OT
-     842     138     1     0.417   -12.0984729034    22.1038055073    13.0318974188  # HT
-     843     138     1     0.417   -13.6123735579    22.1038055073    13.0318974188  # HT
-     844     139    30    -0.834   -10.3922180683    21.5179232307    15.4951025812  # OT
-     845     139     1     0.417   -9.63526774103    22.1038055073    15.4951025812  # HT
-     846     139     1     0.417   -11.1491683956    22.1038055073    15.4951025812  # HT
-     847     140    38         1   -12.8554232307    21.5179232307    17.9583077436  # SOD
+     814     129    38         1   -10.3922180683    21.5179232307   0.715871606972  # SOD
+     815     130    30    -0.834   -10.3922180683    19.0547180683    3.17907676934  # OT
+     816     130     1     0.417   -9.63526774103    19.6406003449    3.17907676934  # HT
+     817     130     1     0.417   -11.1491683956    19.6406003449    3.17907676934  # HT
+     818     131    30    -0.834   -12.8554232307    21.5179232307    3.17907676934  # OT
+     819     131     1     0.417   -12.0984729034    22.1038055073    3.17907676934  # HT
+     820     131     1     0.417   -13.6123735579    22.1038055073    3.17907676934  # HT
+     821     132    30    -0.834   -12.8554232307    19.0547180683    5.64228193171  # OT
+     822     132     1     0.417   -12.0984729034    19.6406003449    5.64228193171  # HT
+     823     132     1     0.417   -13.6123735579    19.6406003449    5.64228193171  # HT
+     824     133    30    -0.834   -10.3922180683    21.5179232307    5.64228193171  # OT
+     825     133     1     0.417   -9.63526774103    22.1038055073    5.64228193171  # HT
+     826     133     1     0.417   -11.1491683956    22.1038055073    5.64228193171  # HT
+     827     134    30    -0.834   -10.3922180683    19.0547180683    8.10548709408  # OT
+     828     134     1     0.417   -9.63526774103    19.6406003449    8.10548709408  # HT
+     829     134     1     0.417   -11.1491683956    19.6406003449    8.10548709408  # HT
+     830     135    30    -0.834   -12.8554232307    21.5179232307    8.10548709408  # OT
+     831     135     1     0.417   -12.0984729034    22.1038055073    8.10548709408  # HT
+     832     135     1     0.417   -13.6123735579    22.1038055073    8.10548709408  # HT
+     833     136    30    -0.834   -12.8554232307    19.0547180683    10.5686922564  # OT
+     834     136     1     0.417   -12.0984729034    19.6406003449    10.5686922564  # HT
+     835     136     1     0.417   -13.6123735579    19.6406003449    10.5686922564  # HT
+     836     137    30    -0.834   -10.3922180683    21.5179232307    10.5686922564  # OT
+     837     137     1     0.417   -9.63526774103    22.1038055073    10.5686922564  # HT
+     838     137     1     0.417   -11.1491683956    22.1038055073    10.5686922564  # HT
+     839     138    30    -0.834   -12.8554232307    21.5179232307    13.0318974188  # OT
+     840     138     1     0.417   -12.0984729034    22.1038055073    13.0318974188  # HT
+     841     138     1     0.417   -13.6123735579    22.1038055073    13.0318974188  # HT
+     842     139    30    -0.834   -10.3922180683    21.5179232307    15.4951025812  # OT
+     843     139     1     0.417   -9.63526774103    22.1038055073    15.4951025812  # HT
+     844     139     1     0.417   -11.1491683956    22.1038055073    15.4951025812  # HT
+     845     140    30    -0.834   -12.8554232307    21.5179232307    17.9583077436  # OT
+     846     140     1     0.417   -12.0984729034    22.1038055073    17.9583077436  # HT
+     847     140     1     0.417   -13.6123735579    22.1038055073    17.9583077436  # HT
      848     141    30    -0.834   -12.8554232307    19.0547180683    20.4215129059  # OT
      849     141     1     0.417   -12.0984729034    19.6406003449    20.4215129059  # HT
      850     141     1     0.417   -13.6123735579    19.6406003449    20.4215129059  # HT
@@ -961,10 +961,10 @@ Atoms # full
      857     144    30    -0.834   -12.8554232307    21.5179232307    22.8847180683  # OT
      858     144     1     0.417   -12.0984729034    22.1038055073    22.8847180683  # HT
      859     144     1     0.417   -13.6123735579    22.1038055073    22.8847180683  # HT
-     860     145    38         1   -12.8554232307    19.0547180683    25.3479232307  # SOD
-     861     146    30    -0.834   -10.3922180683    21.5179232307    25.3479232307  # OT
-     862     146     1     0.417   -9.63526774103    22.1038055073    25.3479232307  # HT
-     863     146     1     0.417   -11.1491683956    22.1038055073    25.3479232307  # HT
+     860     145    30    -0.834   -12.8554232307    19.0547180683    25.3479232307  # OT
+     861     145     1     0.417   -12.0984729034    19.6406003449    25.3479232307  # HT
+     862     145     1     0.417   -13.6123735579    19.6406003449    25.3479232307  # HT
+     863     146    38         1   -10.3922180683    21.5179232307    25.3479232307  # SOD
      864     147    30    -0.834   -10.3922180683    19.0547180683     27.811128393  # OT
      865     147     1     0.417   -9.63526774103    19.6406003449     27.811128393  # HT
      866     147     1     0.417   -11.1491683956    19.6406003449     27.811128393  # HT
@@ -1004,95 +1004,95 @@ Atoms # full
      900     159    30    -0.834   -5.46580774355  -0.650923230659    3.17907676934  # OT
      901     159     1     0.417   -4.70885741629 -0.0650409540408    3.17907676934  # HT
      902     159     1     0.417   -6.22275807082 -0.0650409540408    3.17907676934  # HT
-     903     160    38         1   -7.92901290592    1.81228193171    3.17907676934  # SOD
-     904     161    30    -0.834   -7.92901290592  -0.650923230659    5.64228193171  # OT
-     905     161     1     0.417   -7.17206257866 -0.0650409540408    5.64228193171  # HT
-     906     161     1     0.417   -8.68596323319 -0.0650409540408    5.64228193171  # HT
-     907     162    30    -0.834   -5.46580774355    1.81228193171    5.64228193171  # OT
-     908     162     1     0.417   -4.70885741629    2.39816420833    5.64228193171  # HT
-     909     162     1     0.417   -6.22275807082    2.39816420833    5.64228193171  # HT
-     910     163    30    -0.834   -5.46580774355  -0.650923230659    8.10548709408  # OT
-     911     163     1     0.417   -4.70885741629 -0.0650409540408    8.10548709408  # HT
-     912     163     1     0.417   -6.22275807082 -0.0650409540408    8.10548709408  # HT
-     913     164    30    -0.834   -7.92901290592  -0.650923230659    10.5686922564  # OT
-     914     164     1     0.417   -7.17206257866 -0.0650409540408    10.5686922564  # HT
-     915     164     1     0.417   -8.68596323319 -0.0650409540408    10.5686922564  # HT
-     916     165    30    -0.834   -5.46580774355    1.81228193171    10.5686922564  # OT
-     917     165     1     0.417   -4.70885741629    2.39816420833    10.5686922564  # HT
-     918     165     1     0.417   -6.22275807082    2.39816420833    10.5686922564  # HT
-     919     166    30    -0.834   -5.46580774355  -0.650923230659    17.9583077436  # OT
-     920     166     1     0.417   -4.70885741629 -0.0650409540408    17.9583077436  # HT
-     921     166     1     0.417   -6.22275807082 -0.0650409540408    17.9583077436  # HT
-     922     167    30    -0.834   -7.92901290592    1.81228193171    17.9583077436  # OT
-     923     167     1     0.417   -7.17206257866    2.39816420833    17.9583077436  # HT
-     924     167     1     0.417   -8.68596323319    2.39816420833    17.9583077436  # HT
-     925     168    30    -0.834   -7.92901290592  -0.650923230659    20.4215129059  # OT
-     926     168     1     0.417   -7.17206257866 -0.0650409540408    20.4215129059  # HT
-     927     168     1     0.417   -8.68596323319 -0.0650409540408    20.4215129059  # HT
-     928     169    30    -0.834   -5.46580774355  -0.650923230659    22.8847180683  # OT
-     929     169     1     0.417   -4.70885741629 -0.0650409540408    22.8847180683  # HT
-     930     169     1     0.417   -6.22275807082 -0.0650409540408    22.8847180683  # HT
-     931     170    30    -0.834   -7.92901290592    1.81228193171    22.8847180683  # OT
-     932     170     1     0.417   -7.17206257866    2.39816420833    22.8847180683  # HT
-     933     170     1     0.417   -8.68596323319    2.39816420833    22.8847180683  # HT
-     934     171    30    -0.834   -7.92901290592  -0.650923230659    25.3479232307  # OT
-     935     171     1     0.417   -7.17206257866 -0.0650409540408    25.3479232307  # HT
-     936     171     1     0.417   -8.68596323319 -0.0650409540408    25.3479232307  # HT
-     937     172    30    -0.834   -5.46580774355    1.81228193171    25.3479232307  # OT
-     938     172     1     0.417   -4.70885741629    2.39816420833    25.3479232307  # HT
-     939     172     1     0.417   -6.22275807082    2.39816420833    25.3479232307  # HT
-     940     173    30    -0.834   -5.46580774355  -0.650923230659     27.811128393  # OT
-     941     173     1     0.417   -4.70885741629 -0.0650409540408     27.811128393  # HT
-     942     173     1     0.417   -6.22275807082 -0.0650409540408     27.811128393  # HT
-     943     174    30    -0.834   -7.92901290592    1.81228193171     27.811128393  # OT
-     944     174     1     0.417   -7.17206257866    2.39816420833     27.811128393  # HT
-     945     174     1     0.417   -8.68596323319    2.39816420833     27.811128393  # HT
-     946     175    30    -0.834   -7.92901290592  -0.650923230659    30.2743335554  # OT
-     947     175     1     0.417   -7.17206257866 -0.0650409540408    30.2743335554  # HT
-     948     175     1     0.417   -8.68596323319 -0.0650409540408    30.2743335554  # HT
-     949     176    30    -0.834   -5.46580774355    1.81228193171    30.2743335554  # OT
-     950     176     1     0.417   -4.70885741629    2.39816420833    30.2743335554  # HT
-     951     176     1     0.417   -6.22275807082    2.39816420833    30.2743335554  # HT
-     952     177    30    -0.834   -5.46580774355  -0.650923230659    32.7375387178  # OT
-     953     177     1     0.417   -4.70885741629 -0.0650409540408    32.7375387178  # HT
-     954     177     1     0.417   -6.22275807082 -0.0650409540408    32.7375387178  # HT
-     955     178    30    -0.834   -7.92901290592    1.81228193171    32.7375387178  # OT
-     956     178     1     0.417   -7.17206257866    2.39816420833    32.7375387178  # HT
-     957     178     1     0.417   -8.68596323319    2.39816420833    32.7375387178  # HT
-     958     179    38         1   -7.92901290592    4.27548709408   -4.21053871777  # SOD
-     959     180    30    -0.834   -5.46580774355    6.73869225645   -4.21053871777  # OT
-     960     180     1     0.417   -4.70885741629    7.32457453307   -4.21053871777  # HT
-     961     180     1     0.417   -6.22275807082    7.32457453307   -4.21053871777  # HT
-     962     181    30    -0.834   -5.46580774355    4.27548709408    -1.7473335554  # OT
-     963     181     1     0.417   -4.70885741629     4.8613693707    -1.7473335554  # HT
-     964     181     1     0.417   -6.22275807082     4.8613693707    -1.7473335554  # HT
-     965     182    30    -0.834   -7.92901290592    6.73869225645    -1.7473335554  # OT
-     966     182     1     0.417   -7.17206257866    7.32457453307    -1.7473335554  # HT
-     967     182     1     0.417   -8.68596323319    7.32457453307    -1.7473335554  # HT
-     968     183    30    -0.834   -7.92901290592    4.27548709408   0.715871606972  # OT
-     969     183     1     0.417   -7.17206257866     4.8613693707   0.715871606972  # HT
-     970     183     1     0.417   -8.68596323319     4.8613693707   0.715871606972  # HT
-     971     184    30    -0.834   -5.46580774355    6.73869225645   0.715871606972  # OT
-     972     184     1     0.417   -4.70885741629    7.32457453307   0.715871606972  # HT
-     973     184     1     0.417   -6.22275807082    7.32457453307   0.715871606972  # HT
-     974     185    30    -0.834   -5.46580774355    4.27548709408    3.17907676934  # OT
-     975     185     1     0.417   -4.70885741629     4.8613693707    3.17907676934  # HT
-     976     185     1     0.417   -6.22275807082     4.8613693707    3.17907676934  # HT
-     977     186    30    -0.834   -7.92901290592    6.73869225645    3.17907676934  # OT
-     978     186     1     0.417   -7.17206257866    7.32457453307    3.17907676934  # HT
-     979     186     1     0.417   -8.68596323319    7.32457453307    3.17907676934  # HT
-     980     187    30    -0.834   -7.92901290592    4.27548709408    5.64228193171  # OT
-     981     187     1     0.417   -7.17206257866     4.8613693707    5.64228193171  # HT
-     982     187     1     0.417   -8.68596323319     4.8613693707    5.64228193171  # HT
-     983     188    30    -0.834   -7.92901290592    6.73869225645    17.9583077436  # OT
-     984     188     1     0.417   -7.17206257866    7.32457453307    17.9583077436  # HT
-     985     188     1     0.417   -8.68596323319    7.32457453307    17.9583077436  # HT
-     986     189    30    -0.834   -7.92901290592    4.27548709408    20.4215129059  # OT
-     987     189     1     0.417   -7.17206257866     4.8613693707    20.4215129059  # HT
-     988     189     1     0.417   -8.68596323319     4.8613693707    20.4215129059  # HT
-     989     190    30    -0.834   -7.92901290592    4.27548709408    25.3479232307  # OT
-     990     190     1     0.417   -7.17206257866     4.8613693707    25.3479232307  # HT
-     991     190     1     0.417   -8.68596323319     4.8613693707    25.3479232307  # HT
+     903     160    30    -0.834   -7.92901290592    1.81228193171    3.17907676934  # OT
+     904     160     1     0.417   -7.17206257866    2.39816420833    3.17907676934  # HT
+     905     160     1     0.417   -8.68596323319    2.39816420833    3.17907676934  # HT
+     906     161    30    -0.834   -7.92901290592  -0.650923230659    5.64228193171  # OT
+     907     161     1     0.417   -7.17206257866 -0.0650409540408    5.64228193171  # HT
+     908     161     1     0.417   -8.68596323319 -0.0650409540408    5.64228193171  # HT
+     909     162    30    -0.834   -5.46580774355    1.81228193171    5.64228193171  # OT
+     910     162     1     0.417   -4.70885741629    2.39816420833    5.64228193171  # HT
+     911     162     1     0.417   -6.22275807082    2.39816420833    5.64228193171  # HT
+     912     163    30    -0.834   -5.46580774355  -0.650923230659    8.10548709408  # OT
+     913     163     1     0.417   -4.70885741629 -0.0650409540408    8.10548709408  # HT
+     914     163     1     0.417   -6.22275807082 -0.0650409540408    8.10548709408  # HT
+     915     164    30    -0.834   -7.92901290592  -0.650923230659    10.5686922564  # OT
+     916     164     1     0.417   -7.17206257866 -0.0650409540408    10.5686922564  # HT
+     917     164     1     0.417   -8.68596323319 -0.0650409540408    10.5686922564  # HT
+     918     165    30    -0.834   -5.46580774355    1.81228193171    10.5686922564  # OT
+     919     165     1     0.417   -4.70885741629    2.39816420833    10.5686922564  # HT
+     920     165     1     0.417   -6.22275807082    2.39816420833    10.5686922564  # HT
+     921     166    30    -0.834   -5.46580774355  -0.650923230659    17.9583077436  # OT
+     922     166     1     0.417   -4.70885741629 -0.0650409540408    17.9583077436  # HT
+     923     166     1     0.417   -6.22275807082 -0.0650409540408    17.9583077436  # HT
+     924     167    30    -0.834   -7.92901290592    1.81228193171    17.9583077436  # OT
+     925     167     1     0.417   -7.17206257866    2.39816420833    17.9583077436  # HT
+     926     167     1     0.417   -8.68596323319    2.39816420833    17.9583077436  # HT
+     927     168    30    -0.834   -7.92901290592  -0.650923230659    20.4215129059  # OT
+     928     168     1     0.417   -7.17206257866 -0.0650409540408    20.4215129059  # HT
+     929     168     1     0.417   -8.68596323319 -0.0650409540408    20.4215129059  # HT
+     930     169    30    -0.834   -5.46580774355  -0.650923230659    22.8847180683  # OT
+     931     169     1     0.417   -4.70885741629 -0.0650409540408    22.8847180683  # HT
+     932     169     1     0.417   -6.22275807082 -0.0650409540408    22.8847180683  # HT
+     933     170    30    -0.834   -7.92901290592    1.81228193171    22.8847180683  # OT
+     934     170     1     0.417   -7.17206257866    2.39816420833    22.8847180683  # HT
+     935     170     1     0.417   -8.68596323319    2.39816420833    22.8847180683  # HT
+     936     171    30    -0.834   -7.92901290592  -0.650923230659    25.3479232307  # OT
+     937     171     1     0.417   -7.17206257866 -0.0650409540408    25.3479232307  # HT
+     938     171     1     0.417   -8.68596323319 -0.0650409540408    25.3479232307  # HT
+     939     172    30    -0.834   -5.46580774355    1.81228193171    25.3479232307  # OT
+     940     172     1     0.417   -4.70885741629    2.39816420833    25.3479232307  # HT
+     941     172     1     0.417   -6.22275807082    2.39816420833    25.3479232307  # HT
+     942     173    30    -0.834   -5.46580774355  -0.650923230659     27.811128393  # OT
+     943     173     1     0.417   -4.70885741629 -0.0650409540408     27.811128393  # HT
+     944     173     1     0.417   -6.22275807082 -0.0650409540408     27.811128393  # HT
+     945     174    30    -0.834   -7.92901290592    1.81228193171     27.811128393  # OT
+     946     174     1     0.417   -7.17206257866    2.39816420833     27.811128393  # HT
+     947     174     1     0.417   -8.68596323319    2.39816420833     27.811128393  # HT
+     948     175    30    -0.834   -7.92901290592  -0.650923230659    30.2743335554  # OT
+     949     175     1     0.417   -7.17206257866 -0.0650409540408    30.2743335554  # HT
+     950     175     1     0.417   -8.68596323319 -0.0650409540408    30.2743335554  # HT
+     951     176    30    -0.834   -5.46580774355    1.81228193171    30.2743335554  # OT
+     952     176     1     0.417   -4.70885741629    2.39816420833    30.2743335554  # HT
+     953     176     1     0.417   -6.22275807082    2.39816420833    30.2743335554  # HT
+     954     177    30    -0.834   -5.46580774355  -0.650923230659    32.7375387178  # OT
+     955     177     1     0.417   -4.70885741629 -0.0650409540408    32.7375387178  # HT
+     956     177     1     0.417   -6.22275807082 -0.0650409540408    32.7375387178  # HT
+     957     178    30    -0.834   -7.92901290592    1.81228193171    32.7375387178  # OT
+     958     178     1     0.417   -7.17206257866    2.39816420833    32.7375387178  # HT
+     959     178     1     0.417   -8.68596323319    2.39816420833    32.7375387178  # HT
+     960     179    30    -0.834   -7.92901290592    4.27548709408   -4.21053871777  # OT
+     961     179     1     0.417   -7.17206257866     4.8613693707   -4.21053871777  # HT
+     962     179     1     0.417   -8.68596323319     4.8613693707   -4.21053871777  # HT
+     963     180    30    -0.834   -5.46580774355    6.73869225645   -4.21053871777  # OT
+     964     180     1     0.417   -4.70885741629    7.32457453307   -4.21053871777  # HT
+     965     180     1     0.417   -6.22275807082    7.32457453307   -4.21053871777  # HT
+     966     181    30    -0.834   -5.46580774355    4.27548709408    -1.7473335554  # OT
+     967     181     1     0.417   -4.70885741629     4.8613693707    -1.7473335554  # HT
+     968     181     1     0.417   -6.22275807082     4.8613693707    -1.7473335554  # HT
+     969     182    30    -0.834   -7.92901290592    6.73869225645    -1.7473335554  # OT
+     970     182     1     0.417   -7.17206257866    7.32457453307    -1.7473335554  # HT
+     971     182     1     0.417   -8.68596323319    7.32457453307    -1.7473335554  # HT
+     972     183    30    -0.834   -7.92901290592    4.27548709408   0.715871606972  # OT
+     973     183     1     0.417   -7.17206257866     4.8613693707   0.715871606972  # HT
+     974     183     1     0.417   -8.68596323319     4.8613693707   0.715871606972  # HT
+     975     184    30    -0.834   -5.46580774355    6.73869225645   0.715871606972  # OT
+     976     184     1     0.417   -4.70885741629    7.32457453307   0.715871606972  # HT
+     977     184     1     0.417   -6.22275807082    7.32457453307   0.715871606972  # HT
+     978     185    30    -0.834   -5.46580774355    4.27548709408    3.17907676934  # OT
+     979     185     1     0.417   -4.70885741629     4.8613693707    3.17907676934  # HT
+     980     185     1     0.417   -6.22275807082     4.8613693707    3.17907676934  # HT
+     981     186    30    -0.834   -7.92901290592    6.73869225645    3.17907676934  # OT
+     982     186     1     0.417   -7.17206257866    7.32457453307    3.17907676934  # HT
+     983     186     1     0.417   -8.68596323319    7.32457453307    3.17907676934  # HT
+     984     187    38         1   -7.92901290592    4.27548709408    5.64228193171  # SOD
+     985     188    30    -0.834   -7.92901290592    6.73869225645    17.9583077436  # OT
+     986     188     1     0.417   -7.17206257866    7.32457453307    17.9583077436  # HT
+     987     188     1     0.417   -8.68596323319    7.32457453307    17.9583077436  # HT
+     988     189    30    -0.834   -7.92901290592    4.27548709408    20.4215129059  # OT
+     989     189     1     0.417   -7.17206257866     4.8613693707    20.4215129059  # HT
+     990     189     1     0.417   -8.68596323319     4.8613693707    20.4215129059  # HT
+     991     190    38         1   -7.92901290592    4.27548709408    25.3479232307  # SOD
      992     191    30    -0.834   -5.46580774355    4.27548709408     27.811128393  # OT
      993     191     1     0.417   -4.70885741629     4.8613693707     27.811128393  # HT
      994     191     1     0.417   -6.22275807082     4.8613693707     27.811128393  # HT
@@ -1138,64 +1138,64 @@ Atoms # full
     1034     205    30    -0.834   -7.92901290592    14.1283077436    30.2743335554  # OT
     1035     205     1     0.417   -7.17206257866    14.7141900202    30.2743335554  # HT
     1036     205     1     0.417   -8.68596323319    14.7141900202    30.2743335554  # HT
-    1037     206    38         1   -5.46580774355    16.5915129059    30.2743335554  # SOD
-    1038     207    30    -0.834   -7.92901290592    16.5915129059    32.7375387178  # OT
-    1039     207     1     0.417   -7.17206257866    17.1773951825    32.7375387178  # HT
-    1040     207     1     0.417   -8.68596323319    17.1773951825    32.7375387178  # HT
-    1041     208    30    -0.834   -7.92901290592    19.0547180683   -4.21053871777  # OT
-    1042     208     1     0.417   -7.17206257866    19.6406003449   -4.21053871777  # HT
-    1043     208     1     0.417   -8.68596323319    19.6406003449   -4.21053871777  # HT
-    1044     209    30    -0.834   -5.46580774355    21.5179232307   -4.21053871777  # OT
-    1045     209     1     0.417   -4.70885741629    22.1038055073   -4.21053871777  # HT
-    1046     209     1     0.417   -6.22275807082    22.1038055073   -4.21053871777  # HT
-    1047     210    30    -0.834   -7.92901290592    21.5179232307    -1.7473335554  # OT
-    1048     210     1     0.417   -7.17206257866    22.1038055073    -1.7473335554  # HT
-    1049     210     1     0.417   -8.68596323319    22.1038055073    -1.7473335554  # HT
-    1050     211    30    -0.834   -7.92901290592    21.5179232307    3.17907676934  # OT
-    1051     211     1     0.417   -7.17206257866    22.1038055073    3.17907676934  # HT
-    1052     211     1     0.417   -8.68596323319    22.1038055073    3.17907676934  # HT
-    1053     212    30    -0.834   -7.92901290592    19.0547180683    5.64228193171  # OT
-    1054     212     1     0.417   -7.17206257866    19.6406003449    5.64228193171  # HT
-    1055     212     1     0.417   -8.68596323319    19.6406003449    5.64228193171  # HT
-    1056     213    30    -0.834   -5.46580774355    21.5179232307    5.64228193171  # OT
-    1057     213     1     0.417   -4.70885741629    22.1038055073    5.64228193171  # HT
-    1058     213     1     0.417   -6.22275807082    22.1038055073    5.64228193171  # HT
-    1059     214    30    -0.834   -7.92901290592    21.5179232307    8.10548709408  # OT
-    1060     214     1     0.417   -7.17206257866    22.1038055073    8.10548709408  # HT
-    1061     214     1     0.417   -8.68596323319    22.1038055073    8.10548709408  # HT
-    1062     215    30    -0.834   -5.46580774355    21.5179232307    20.4215129059  # OT
-    1063     215     1     0.417   -4.70885741629    22.1038055073    20.4215129059  # HT
-    1064     215     1     0.417   -6.22275807082    22.1038055073    20.4215129059  # HT
-    1065     216    30    -0.834   -7.92901290592    21.5179232307    22.8847180683  # OT
-    1066     216     1     0.417   -7.17206257866    22.1038055073    22.8847180683  # HT
-    1067     216     1     0.417   -8.68596323319    22.1038055073    22.8847180683  # HT
-    1068     217    30    -0.834   -5.46580774355    21.5179232307    25.3479232307  # OT
-    1069     217     1     0.417   -4.70885741629    22.1038055073    25.3479232307  # HT
-    1070     217     1     0.417   -6.22275807082    22.1038055073    25.3479232307  # HT
-    1071     218    30    -0.834   -5.46580774355    19.0547180683     27.811128393  # OT
-    1072     218     1     0.417   -4.70885741629    19.6406003449     27.811128393  # HT
-    1073     218     1     0.417   -6.22275807082    19.6406003449     27.811128393  # HT
-    1074     219    30    -0.834   -7.92901290592    21.5179232307     27.811128393  # OT
-    1075     219     1     0.417   -7.17206257866    22.1038055073     27.811128393  # HT
-    1076     219     1     0.417   -8.68596323319    22.1038055073     27.811128393  # HT
-    1077     220    30    -0.834   -7.92901290592    19.0547180683    30.2743335554  # OT
-    1078     220     1     0.417   -7.17206257866    19.6406003449    30.2743335554  # HT
-    1079     220     1     0.417   -8.68596323319    19.6406003449    30.2743335554  # HT
-    1080     221    30    -0.834   -5.46580774355    21.5179232307    30.2743335554  # OT
-    1081     221     1     0.417   -4.70885741629    22.1038055073    30.2743335554  # HT
-    1082     221     1     0.417   -6.22275807082    22.1038055073    30.2743335554  # HT
-    1083     222    30    -0.834   -5.46580774355    19.0547180683    32.7375387178  # OT
-    1084     222     1     0.417   -4.70885741629    19.6406003449    32.7375387178  # HT
-    1085     222     1     0.417   -6.22275807082    19.6406003449    32.7375387178  # HT
-    1086     223    30    -0.834   -7.92901290592    21.5179232307    32.7375387178  # OT
-    1087     223     1     0.417   -7.17206257866    22.1038055073    32.7375387178  # HT
-    1088     223     1     0.417   -8.68596323319    22.1038055073    32.7375387178  # HT
-    1089     224    30    -0.834   -3.00260258118  -0.650923230659   -4.21053871777  # OT
-    1090     224     1     0.417   -2.24565225392 -0.0650409540408   -4.21053871777  # HT
-    1091     224     1     0.417   -3.75955290845 -0.0650409540408   -4.21053871777  # HT
-    1092     225    30    -0.834  -0.539397418816    1.81228193171   -4.21053871777  # OT
-    1093     225     1     0.417   0.217552908448    2.39816420833   -4.21053871777  # HT
-    1094     225     1     0.417   -1.29634774608    2.39816420833   -4.21053871777  # HT
+    1037     206    30    -0.834   -5.46580774355    16.5915129059    30.2743335554  # OT
+    1038     206     1     0.417   -4.70885741629    17.1773951825    30.2743335554  # HT
+    1039     206     1     0.417   -6.22275807082    17.1773951825    30.2743335554  # HT
+    1040     207    30    -0.834   -7.92901290592    16.5915129059    32.7375387178  # OT
+    1041     207     1     0.417   -7.17206257866    17.1773951825    32.7375387178  # HT
+    1042     207     1     0.417   -8.68596323319    17.1773951825    32.7375387178  # HT
+    1043     208    30    -0.834   -7.92901290592    19.0547180683   -4.21053871777  # OT
+    1044     208     1     0.417   -7.17206257866    19.6406003449   -4.21053871777  # HT
+    1045     208     1     0.417   -8.68596323319    19.6406003449   -4.21053871777  # HT
+    1046     209    30    -0.834   -5.46580774355    21.5179232307   -4.21053871777  # OT
+    1047     209     1     0.417   -4.70885741629    22.1038055073   -4.21053871777  # HT
+    1048     209     1     0.417   -6.22275807082    22.1038055073   -4.21053871777  # HT
+    1049     210    30    -0.834   -7.92901290592    21.5179232307    -1.7473335554  # OT
+    1050     210     1     0.417   -7.17206257866    22.1038055073    -1.7473335554  # HT
+    1051     210     1     0.417   -8.68596323319    22.1038055073    -1.7473335554  # HT
+    1052     211    30    -0.834   -7.92901290592    21.5179232307    3.17907676934  # OT
+    1053     211     1     0.417   -7.17206257866    22.1038055073    3.17907676934  # HT
+    1054     211     1     0.417   -8.68596323319    22.1038055073    3.17907676934  # HT
+    1055     212    30    -0.834   -7.92901290592    19.0547180683    5.64228193171  # OT
+    1056     212     1     0.417   -7.17206257866    19.6406003449    5.64228193171  # HT
+    1057     212     1     0.417   -8.68596323319    19.6406003449    5.64228193171  # HT
+    1058     213    30    -0.834   -5.46580774355    21.5179232307    5.64228193171  # OT
+    1059     213     1     0.417   -4.70885741629    22.1038055073    5.64228193171  # HT
+    1060     213     1     0.417   -6.22275807082    22.1038055073    5.64228193171  # HT
+    1061     214    30    -0.834   -7.92901290592    21.5179232307    8.10548709408  # OT
+    1062     214     1     0.417   -7.17206257866    22.1038055073    8.10548709408  # HT
+    1063     214     1     0.417   -8.68596323319    22.1038055073    8.10548709408  # HT
+    1064     215    30    -0.834   -5.46580774355    21.5179232307    20.4215129059  # OT
+    1065     215     1     0.417   -4.70885741629    22.1038055073    20.4215129059  # HT
+    1066     215     1     0.417   -6.22275807082    22.1038055073    20.4215129059  # HT
+    1067     216    30    -0.834   -7.92901290592    21.5179232307    22.8847180683  # OT
+    1068     216     1     0.417   -7.17206257866    22.1038055073    22.8847180683  # HT
+    1069     216     1     0.417   -8.68596323319    22.1038055073    22.8847180683  # HT
+    1070     217    30    -0.834   -5.46580774355    21.5179232307    25.3479232307  # OT
+    1071     217     1     0.417   -4.70885741629    22.1038055073    25.3479232307  # HT
+    1072     217     1     0.417   -6.22275807082    22.1038055073    25.3479232307  # HT
+    1073     218    30    -0.834   -5.46580774355    19.0547180683     27.811128393  # OT
+    1074     218     1     0.417   -4.70885741629    19.6406003449     27.811128393  # HT
+    1075     218     1     0.417   -6.22275807082    19.6406003449     27.811128393  # HT
+    1076     219    30    -0.834   -7.92901290592    21.5179232307     27.811128393  # OT
+    1077     219     1     0.417   -7.17206257866    22.1038055073     27.811128393  # HT
+    1078     219     1     0.417   -8.68596323319    22.1038055073     27.811128393  # HT
+    1079     220    30    -0.834   -7.92901290592    19.0547180683    30.2743335554  # OT
+    1080     220     1     0.417   -7.17206257866    19.6406003449    30.2743335554  # HT
+    1081     220     1     0.417   -8.68596323319    19.6406003449    30.2743335554  # HT
+    1082     221    30    -0.834   -5.46580774355    21.5179232307    30.2743335554  # OT
+    1083     221     1     0.417   -4.70885741629    22.1038055073    30.2743335554  # HT
+    1084     221     1     0.417   -6.22275807082    22.1038055073    30.2743335554  # HT
+    1085     222    30    -0.834   -5.46580774355    19.0547180683    32.7375387178  # OT
+    1086     222     1     0.417   -4.70885741629    19.6406003449    32.7375387178  # HT
+    1087     222     1     0.417   -6.22275807082    19.6406003449    32.7375387178  # HT
+    1088     223    30    -0.834   -7.92901290592    21.5179232307    32.7375387178  # OT
+    1089     223     1     0.417   -7.17206257866    22.1038055073    32.7375387178  # HT
+    1090     223     1     0.417   -8.68596323319    22.1038055073    32.7375387178  # HT
+    1091     224    30    -0.834   -3.00260258118  -0.650923230659   -4.21053871777  # OT
+    1092     224     1     0.417   -2.24565225392 -0.0650409540408   -4.21053871777  # HT
+    1093     224     1     0.417   -3.75955290845 -0.0650409540408   -4.21053871777  # HT
+    1094     225    38         1  -0.539397418816    1.81228193171   -4.21053871777  # SOD
     1095     226    30    -0.834  -0.539397418816  -0.650923230659    -1.7473335554  # OT
     1096     226     1     0.417   0.217552908448 -0.0650409540408    -1.7473335554  # HT
     1097     226     1     0.417   -1.29634774608 -0.0650409540408    -1.7473335554  # HT
@@ -1226,468 +1226,468 @@ Atoms # full
     1122     235    30    -0.834   -3.00260258118    1.81228193171    8.10548709408  # OT
     1123     235     1     0.417   -2.24565225392    2.39816420833    8.10548709408  # HT
     1124     235     1     0.417   -3.75955290845    2.39816420833    8.10548709408  # HT
-    1125     236    30    -0.834   -3.00260258118  -0.650923230659    10.5686922564  # OT
-    1126     236     1     0.417   -2.24565225392 -0.0650409540408    10.5686922564  # HT
-    1127     236     1     0.417   -3.75955290845 -0.0650409540408    10.5686922564  # HT
-    1128     237    30    -0.834  -0.539397418816    1.81228193171    10.5686922564  # OT
-    1129     237     1     0.417   0.217552908448    2.39816420833    10.5686922564  # HT
-    1130     237     1     0.417   -1.29634774608    2.39816420833    10.5686922564  # HT
-    1131     238    30    -0.834  -0.539397418816  -0.650923230659    13.0318974188  # OT
-    1132     238     1     0.417   0.217552908448 -0.0650409540408    13.0318974188  # HT
-    1133     238     1     0.417   -1.29634774608 -0.0650409540408    13.0318974188  # HT
-    1134     239    30    -0.834  -0.539397418816  -0.650923230659    17.9583077436  # OT
-    1135     239     1     0.417   0.217552908448 -0.0650409540408    17.9583077436  # HT
-    1136     239     1     0.417   -1.29634774608 -0.0650409540408    17.9583077436  # HT
-    1137     240    30    -0.834   -3.00260258118  -0.650923230659    20.4215129059  # OT
-    1138     240     1     0.417   -2.24565225392 -0.0650409540408    20.4215129059  # HT
-    1139     240     1     0.417   -3.75955290845 -0.0650409540408    20.4215129059  # HT
-    1140     241    30    -0.834  -0.539397418816  -0.650923230659    22.8847180683  # OT
-    1141     241     1     0.417   0.217552908448 -0.0650409540408    22.8847180683  # HT
-    1142     241     1     0.417   -1.29634774608 -0.0650409540408    22.8847180683  # HT
-    1143     242    30    -0.834   -3.00260258118    1.81228193171    22.8847180683  # OT
-    1144     242     1     0.417   -2.24565225392    2.39816420833    22.8847180683  # HT
-    1145     242     1     0.417   -3.75955290845    2.39816420833    22.8847180683  # HT
-    1146     243    30    -0.834   -3.00260258118  -0.650923230659    25.3479232307  # OT
-    1147     243     1     0.417   -2.24565225392 -0.0650409540408    25.3479232307  # HT
-    1148     243     1     0.417   -3.75955290845 -0.0650409540408    25.3479232307  # HT
-    1149     244    30    -0.834  -0.539397418816    1.81228193171    25.3479232307  # OT
-    1150     244     1     0.417   0.217552908448    2.39816420833    25.3479232307  # HT
-    1151     244     1     0.417   -1.29634774608    2.39816420833    25.3479232307  # HT
-    1152     245    30    -0.834  -0.539397418816  -0.650923230659     27.811128393  # OT
-    1153     245     1     0.417   0.217552908448 -0.0650409540408     27.811128393  # HT
-    1154     245     1     0.417   -1.29634774608 -0.0650409540408     27.811128393  # HT
-    1155     246    30    -0.834   -3.00260258118    1.81228193171     27.811128393  # OT
-    1156     246     1     0.417   -2.24565225392    2.39816420833     27.811128393  # HT
-    1157     246     1     0.417   -3.75955290845    2.39816420833     27.811128393  # HT
-    1158     247    30    -0.834   -3.00260258118  -0.650923230659    30.2743335554  # OT
-    1159     247     1     0.417   -2.24565225392 -0.0650409540408    30.2743335554  # HT
-    1160     247     1     0.417   -3.75955290845 -0.0650409540408    30.2743335554  # HT
-    1161     248    30    -0.834  -0.539397418816    1.81228193171    30.2743335554  # OT
-    1162     248     1     0.417   0.217552908448    2.39816420833    30.2743335554  # HT
-    1163     248     1     0.417   -1.29634774608    2.39816420833    30.2743335554  # HT
-    1164     249    30    -0.834  -0.539397418816  -0.650923230659    32.7375387178  # OT
-    1165     249     1     0.417   0.217552908448 -0.0650409540408    32.7375387178  # HT
-    1166     249     1     0.417   -1.29634774608 -0.0650409540408    32.7375387178  # HT
-    1167     250    30    -0.834   -3.00260258118    1.81228193171    32.7375387178  # OT
-    1168     250     1     0.417   -2.24565225392    2.39816420833    32.7375387178  # HT
-    1169     250     1     0.417   -3.75955290845    2.39816420833    32.7375387178  # HT
-    1170     251    30    -0.834   -3.00260258118    4.27548709408   -4.21053871777  # OT
-    1171     251     1     0.417   -2.24565225392     4.8613693707   -4.21053871777  # HT
-    1172     251     1     0.417   -3.75955290845     4.8613693707   -4.21053871777  # HT
-    1173     252    30    -0.834  -0.539397418816    6.73869225645   -4.21053871777  # OT
-    1174     252     1     0.417   0.217552908448    7.32457453307   -4.21053871777  # HT
-    1175     252     1     0.417   -1.29634774608    7.32457453307   -4.21053871777  # HT
-    1176     253    30    -0.834   -3.00260258118    4.27548709408   0.715871606972  # OT
-    1177     253     1     0.417   -2.24565225392     4.8613693707   0.715871606972  # HT
-    1178     253     1     0.417   -3.75955290845     4.8613693707   0.715871606972  # HT
-    1179     254    30    -0.834   -3.00260258118    4.27548709408    5.64228193171  # OT
-    1180     254     1     0.417   -2.24565225392     4.8613693707    5.64228193171  # HT
-    1181     254     1     0.417   -3.75955290845     4.8613693707    5.64228193171  # HT
-    1182     255    30    -0.834  -0.539397418816    4.27548709408    8.10548709408  # OT
-    1183     255     1     0.417   0.217552908448     4.8613693707    8.10548709408  # HT
-    1184     255     1     0.417   -1.29634774608     4.8613693707    8.10548709408  # HT
-    1185     256    30    -0.834   -3.00260258118    4.27548709408    10.5686922564  # OT
-    1186     256     1     0.417   -2.24565225392     4.8613693707    10.5686922564  # HT
-    1187     256     1     0.417   -3.75955290845     4.8613693707    10.5686922564  # HT
-    1188     257    30    -0.834  -0.539397418816    4.27548709408    13.0318974188  # OT
-    1189     257     1     0.417   0.217552908448     4.8613693707    13.0318974188  # HT
-    1190     257     1     0.417   -1.29634774608     4.8613693707    13.0318974188  # HT
-    1191     258    30    -0.834  -0.539397418816    4.27548709408     27.811128393  # OT
-    1192     258     1     0.417   0.217552908448     4.8613693707     27.811128393  # HT
-    1193     258     1     0.417   -1.29634774608     4.8613693707     27.811128393  # HT
-    1194     259    30    -0.834   -3.00260258118    4.27548709408    30.2743335554  # OT
-    1195     259     1     0.417   -2.24565225392     4.8613693707    30.2743335554  # HT
-    1196     259     1     0.417   -3.75955290845     4.8613693707    30.2743335554  # HT
-    1197     260    30    -0.834  -0.539397418816    6.73869225645    30.2743335554  # OT
-    1198     260     1     0.417   0.217552908448    7.32457453307    30.2743335554  # HT
-    1199     260     1     0.417   -1.29634774608    7.32457453307    30.2743335554  # HT
-    1200     261    30    -0.834  -0.539397418816    4.27548709408    32.7375387178  # OT
-    1201     261     1     0.417   0.217552908448     4.8613693707    32.7375387178  # HT
-    1202     261     1     0.417   -1.29634774608     4.8613693707    32.7375387178  # HT
-    1203     262    30    -0.834   -3.00260258118    6.73869225645    32.7375387178  # OT
-    1204     262     1     0.417   -2.24565225392    7.32457453307    32.7375387178  # HT
-    1205     262     1     0.417   -3.75955290845    7.32457453307    32.7375387178  # HT
-    1206     263    30    -0.834  -0.539397418816    9.20189741882    32.7375387178  # OT
-    1207     263     1     0.417   0.217552908448    9.78777969543    32.7375387178  # HT
-    1208     263     1     0.417   -1.29634774608    9.78777969543    32.7375387178  # HT
-    1209     264    30    -0.834  -0.539397418816    21.5179232307   -4.21053871777  # OT
-    1210     264     1     0.417   0.217552908448    22.1038055073   -4.21053871777  # HT
-    1211     264     1     0.417   -1.29634774608    22.1038055073   -4.21053871777  # HT
-    1212     265    30    -0.834   -3.00260258118    21.5179232307    -1.7473335554  # OT
-    1213     265     1     0.417   -2.24565225392    22.1038055073    -1.7473335554  # HT
-    1214     265     1     0.417   -3.75955290845    22.1038055073    -1.7473335554  # HT
-    1215     266    30    -0.834  -0.539397418816    21.5179232307   0.715871606972  # OT
-    1216     266     1     0.417   0.217552908448    22.1038055073   0.715871606972  # HT
-    1217     266     1     0.417   -1.29634774608    22.1038055073   0.715871606972  # HT
-    1218     267    30    -0.834  -0.539397418816    19.0547180683    3.17907676934  # OT
-    1219     267     1     0.417   0.217552908448    19.6406003449    3.17907676934  # HT
-    1220     267     1     0.417   -1.29634774608    19.6406003449    3.17907676934  # HT
-    1221     268    30    -0.834   -3.00260258118    21.5179232307    3.17907676934  # OT
-    1222     268     1     0.417   -2.24565225392    22.1038055073    3.17907676934  # HT
-    1223     268     1     0.417   -3.75955290845    22.1038055073    3.17907676934  # HT
-    1224     269    30    -0.834   -3.00260258118    19.0547180683    5.64228193171  # OT
-    1225     269     1     0.417   -2.24565225392    19.6406003449    5.64228193171  # HT
-    1226     269     1     0.417   -3.75955290845    19.6406003449    5.64228193171  # HT
-    1227     270    30    -0.834  -0.539397418816    21.5179232307    5.64228193171  # OT
-    1228     270     1     0.417   0.217552908448    22.1038055073    5.64228193171  # HT
-    1229     270     1     0.417   -1.29634774608    22.1038055073    5.64228193171  # HT
-    1230     271    30    -0.834  -0.539397418816    21.5179232307    15.4951025812  # OT
-    1231     271     1     0.417   0.217552908448    22.1038055073    15.4951025812  # HT
-    1232     271     1     0.417   -1.29634774608    22.1038055073    15.4951025812  # HT
-    1233     272    30    -0.834   -3.00260258118    21.5179232307    17.9583077436  # OT
-    1234     272     1     0.417   -2.24565225392    22.1038055073    17.9583077436  # HT
-    1235     272     1     0.417   -3.75955290845    22.1038055073    17.9583077436  # HT
-    1236     273    30    -0.834  -0.539397418816    21.5179232307    20.4215129059  # OT
-    1237     273     1     0.417   0.217552908448    22.1038055073    20.4215129059  # HT
-    1238     273     1     0.417   -1.29634774608    22.1038055073    20.4215129059  # HT
-    1239     274    30    -0.834  -0.539397418816    19.0547180683    22.8847180683  # OT
-    1240     274     1     0.417   0.217552908448    19.6406003449    22.8847180683  # HT
-    1241     274     1     0.417   -1.29634774608    19.6406003449    22.8847180683  # HT
-    1242     275    30    -0.834   -3.00260258118    21.5179232307    22.8847180683  # OT
-    1243     275     1     0.417   -2.24565225392    22.1038055073    22.8847180683  # HT
-    1244     275     1     0.417   -3.75955290845    22.1038055073    22.8847180683  # HT
-    1245     276    30    -0.834  -0.539397418816    21.5179232307    25.3479232307  # OT
-    1246     276     1     0.417   0.217552908448    22.1038055073    25.3479232307  # HT
-    1247     276     1     0.417   -1.29634774608    22.1038055073    25.3479232307  # HT
-    1248     277    30    -0.834  -0.539397418816    19.0547180683     27.811128393  # OT
-    1249     277     1     0.417   0.217552908448    19.6406003449     27.811128393  # HT
-    1250     277     1     0.417   -1.29634774608    19.6406003449     27.811128393  # HT
-    1251     278    30    -0.834   -3.00260258118    21.5179232307     27.811128393  # OT
-    1252     278     1     0.417   -2.24565225392    22.1038055073     27.811128393  # HT
-    1253     278     1     0.417   -3.75955290845    22.1038055073     27.811128393  # HT
-    1254     279    30    -0.834   -3.00260258118    19.0547180683    30.2743335554  # OT
-    1255     279     1     0.417   -2.24565225392    19.6406003449    30.2743335554  # HT
-    1256     279     1     0.417   -3.75955290845    19.6406003449    30.2743335554  # HT
-    1257     280    30    -0.834  -0.539397418816    21.5179232307    30.2743335554  # OT
-    1258     280     1     0.417   0.217552908448    22.1038055073    30.2743335554  # HT
-    1259     280     1     0.417   -1.29634774608    22.1038055073    30.2743335554  # HT
-    1260     281    38         1  -0.539397418816    19.0547180683    32.7375387178  # SOD
-    1261     282    30    -0.834   -3.00260258118    21.5179232307    32.7375387178  # OT
-    1262     282     1     0.417   -2.24565225392    22.1038055073    32.7375387178  # HT
-    1263     282     1     0.417   -3.75955290845    22.1038055073    32.7375387178  # HT
-    1264     283    30    -0.834    1.92380774355  -0.650923230659   -4.21053871777  # OT
-    1265     283     1     0.417    2.68075807082 -0.0650409540408   -4.21053871777  # HT
-    1266     283     1     0.417    1.16685741629 -0.0650409540408   -4.21053871777  # HT
-    1267     284    30    -0.834    1.92380774355    1.81228193171    3.17907676934  # OT
-    1268     284     1     0.417    2.68075807082    2.39816420833    3.17907676934  # HT
-    1269     284     1     0.417    1.16685741629    2.39816420833    3.17907676934  # HT
-    1270     285    30    -0.834    1.92380774355  -0.650923230659    5.64228193171  # OT
-    1271     285     1     0.417    2.68075807082 -0.0650409540408    5.64228193171  # HT
-    1272     285     1     0.417    1.16685741629 -0.0650409540408    5.64228193171  # HT
-    1273     286    30    -0.834    4.38701290592    1.81228193171    5.64228193171  # OT
-    1274     286     1     0.417    5.14396323319    2.39816420833    5.64228193171  # HT
-    1275     286     1     0.417    3.63006257866    2.39816420833    5.64228193171  # HT
-    1276     287    30    -0.834    4.38701290592  -0.650923230659    8.10548709408  # OT
-    1277     287     1     0.417    5.14396323319 -0.0650409540408    8.10548709408  # HT
-    1278     287     1     0.417    3.63006257866 -0.0650409540408    8.10548709408  # HT
-    1279     288    30    -0.834    1.92380774355    1.81228193171    8.10548709408  # OT
-    1280     288     1     0.417    2.68075807082    2.39816420833    8.10548709408  # HT
-    1281     288     1     0.417    1.16685741629    2.39816420833    8.10548709408  # HT
-    1282     289    30    -0.834    1.92380774355  -0.650923230659    10.5686922564  # OT
-    1283     289     1     0.417    2.68075807082 -0.0650409540408    10.5686922564  # HT
-    1284     289     1     0.417    1.16685741629 -0.0650409540408    10.5686922564  # HT
-    1285     290    30    -0.834    4.38701290592    1.81228193171    10.5686922564  # OT
-    1286     290     1     0.417    5.14396323319    2.39816420833    10.5686922564  # HT
-    1287     290     1     0.417    3.63006257866    2.39816420833    10.5686922564  # HT
-    1288     291    30    -0.834    4.38701290592  -0.650923230659    13.0318974188  # OT
-    1289     291     1     0.417    5.14396323319 -0.0650409540408    13.0318974188  # HT
-    1290     291     1     0.417    3.63006257866 -0.0650409540408    13.0318974188  # HT
-    1291     292    30    -0.834    1.92380774355    1.81228193171    13.0318974188  # OT
-    1292     292     1     0.417    2.68075807082    2.39816420833    13.0318974188  # HT
-    1293     292     1     0.417    1.16685741629    2.39816420833    13.0318974188  # HT
-    1294     293    30    -0.834    1.92380774355  -0.650923230659    15.4951025812  # OT
-    1295     293     1     0.417    2.68075807082 -0.0650409540408    15.4951025812  # HT
-    1296     293     1     0.417    1.16685741629 -0.0650409540408    15.4951025812  # HT
-    1297     294    30    -0.834    4.38701290592    1.81228193171    15.4951025812  # OT
-    1298     294     1     0.417    5.14396323319    2.39816420833    15.4951025812  # HT
-    1299     294     1     0.417    3.63006257866    2.39816420833    15.4951025812  # HT
-    1300     295    30    -0.834    4.38701290592  -0.650923230659    17.9583077436  # OT
-    1301     295     1     0.417    5.14396323319 -0.0650409540408    17.9583077436  # HT
-    1302     295     1     0.417    3.63006257866 -0.0650409540408    17.9583077436  # HT
-    1303     296    30    -0.834    1.92380774355  -0.650923230659    20.4215129059  # OT
-    1304     296     1     0.417    2.68075807082 -0.0650409540408    20.4215129059  # HT
-    1305     296     1     0.417    1.16685741629 -0.0650409540408    20.4215129059  # HT
-    1306     297    30    -0.834    4.38701290592    1.81228193171    20.4215129059  # OT
-    1307     297     1     0.417    5.14396323319    2.39816420833    20.4215129059  # HT
-    1308     297     1     0.417    3.63006257866    2.39816420833    20.4215129059  # HT
-    1309     298    30    -0.834    4.38701290592  -0.650923230659    22.8847180683  # OT
-    1310     298     1     0.417    5.14396323319 -0.0650409540408    22.8847180683  # HT
-    1311     298     1     0.417    3.63006257866 -0.0650409540408    22.8847180683  # HT
-    1312     299    38         1    1.92380774355    1.81228193171    22.8847180683  # SOD
-    1313     300    30    -0.834    1.92380774355  -0.650923230659    25.3479232307  # OT
-    1314     300     1     0.417    2.68075807082 -0.0650409540408    25.3479232307  # HT
-    1315     300     1     0.417    1.16685741629 -0.0650409540408    25.3479232307  # HT
-    1316     301    30    -0.834    4.38701290592    1.81228193171    25.3479232307  # OT
-    1317     301     1     0.417    5.14396323319    2.39816420833    25.3479232307  # HT
-    1318     301     1     0.417    3.63006257866    2.39816420833    25.3479232307  # HT
-    1319     302    30    -0.834    4.38701290592  -0.650923230659     27.811128393  # OT
-    1320     302     1     0.417    5.14396323319 -0.0650409540408     27.811128393  # HT
-    1321     302     1     0.417    3.63006257866 -0.0650409540408     27.811128393  # HT
-    1322     303    30    -0.834    1.92380774355    1.81228193171     27.811128393  # OT
-    1323     303     1     0.417    2.68075807082    2.39816420833     27.811128393  # HT
-    1324     303     1     0.417    1.16685741629    2.39816420833     27.811128393  # HT
-    1325     304    30    -0.834    1.92380774355  -0.650923230659    30.2743335554  # OT
-    1326     304     1     0.417    2.68075807082 -0.0650409540408    30.2743335554  # HT
-    1327     304     1     0.417    1.16685741629 -0.0650409540408    30.2743335554  # HT
-    1328     305    30    -0.834    4.38701290592    1.81228193171    30.2743335554  # OT
-    1329     305     1     0.417    5.14396323319    2.39816420833    30.2743335554  # HT
-    1330     305     1     0.417    3.63006257866    2.39816420833    30.2743335554  # HT
-    1331     306    30    -0.834    4.38701290592  -0.650923230659    32.7375387178  # OT
-    1332     306     1     0.417    5.14396323319 -0.0650409540408    32.7375387178  # HT
-    1333     306     1     0.417    3.63006257866 -0.0650409540408    32.7375387178  # HT
-    1334     307    30    -0.834    1.92380774355    1.81228193171    32.7375387178  # OT
-    1335     307     1     0.417    2.68075807082    2.39816420833    32.7375387178  # HT
-    1336     307     1     0.417    1.16685741629    2.39816420833    32.7375387178  # HT
-    1337     308    30    -0.834    1.92380774355    4.27548709408   -4.21053871777  # OT
-    1338     308     1     0.417    2.68075807082     4.8613693707   -4.21053871777  # HT
-    1339     308     1     0.417    1.16685741629     4.8613693707   -4.21053871777  # HT
-    1340     309    30    -0.834    4.38701290592    6.73869225645   -4.21053871777  # OT
-    1341     309     1     0.417    5.14396323319    7.32457453307   -4.21053871777  # HT
-    1342     309     1     0.417    3.63006257866    7.32457453307   -4.21053871777  # HT
-    1343     310    30    -0.834    4.38701290592    4.27548709408    8.10548709408  # OT
-    1344     310     1     0.417    5.14396323319     4.8613693707    8.10548709408  # HT
-    1345     310     1     0.417    3.63006257866     4.8613693707    8.10548709408  # HT
-    1346     311    30    -0.834    1.92380774355    6.73869225645    8.10548709408  # OT
-    1347     311     1     0.417    2.68075807082    7.32457453307    8.10548709408  # HT
-    1348     311     1     0.417    1.16685741629    7.32457453307    8.10548709408  # HT
-    1349     312    30    -0.834    1.92380774355    4.27548709408    10.5686922564  # OT
-    1350     312     1     0.417    2.68075807082     4.8613693707    10.5686922564  # HT
-    1351     312     1     0.417    1.16685741629     4.8613693707    10.5686922564  # HT
-    1352     313    30    -0.834    4.38701290592    6.73869225645    10.5686922564  # OT
-    1353     313     1     0.417    5.14396323319    7.32457453307    10.5686922564  # HT
-    1354     313     1     0.417    3.63006257866    7.32457453307    10.5686922564  # HT
-    1355     314    30    -0.834    4.38701290592    4.27548709408    13.0318974188  # OT
-    1356     314     1     0.417    5.14396323319     4.8613693707    13.0318974188  # HT
-    1357     314     1     0.417    3.63006257866     4.8613693707    13.0318974188  # HT
-    1358     315    30    -0.834    1.92380774355    6.73869225645    13.0318974188  # OT
-    1359     315     1     0.417    2.68075807082    7.32457453307    13.0318974188  # HT
-    1360     315     1     0.417    1.16685741629    7.32457453307    13.0318974188  # HT
-    1361     316    30    -0.834    1.92380774355    4.27548709408    15.4951025812  # OT
-    1362     316     1     0.417    2.68075807082     4.8613693707    15.4951025812  # HT
-    1363     316     1     0.417    1.16685741629     4.8613693707    15.4951025812  # HT
-    1364     317    30    -0.834    4.38701290592    6.73869225645    15.4951025812  # OT
-    1365     317     1     0.417    5.14396323319    7.32457453307    15.4951025812  # HT
-    1366     317     1     0.417    3.63006257866    7.32457453307    15.4951025812  # HT
-    1367     318    30    -0.834    4.38701290592    4.27548709408    17.9583077436  # OT
-    1368     318     1     0.417    5.14396323319     4.8613693707    17.9583077436  # HT
-    1369     318     1     0.417    3.63006257866     4.8613693707    17.9583077436  # HT
-    1370     319    30    -0.834    4.38701290592    6.73869225645    20.4215129059  # OT
-    1371     319     1     0.417    5.14396323319    7.32457453307    20.4215129059  # HT
-    1372     319     1     0.417    3.63006257866    7.32457453307    20.4215129059  # HT
-    1373     320    30    -0.834    4.38701290592    4.27548709408    22.8847180683  # OT
-    1374     320     1     0.417    5.14396323319     4.8613693707    22.8847180683  # HT
-    1375     320     1     0.417    3.63006257866     4.8613693707    22.8847180683  # HT
-    1376     321    30    -0.834    1.92380774355    4.27548709408    25.3479232307  # OT
-    1377     321     1     0.417    2.68075807082     4.8613693707    25.3479232307  # HT
-    1378     321     1     0.417    1.16685741629     4.8613693707    25.3479232307  # HT
-    1379     322    30    -0.834    4.38701290592    6.73869225645    25.3479232307  # OT
-    1380     322     1     0.417    5.14396323319    7.32457453307    25.3479232307  # HT
-    1381     322     1     0.417    3.63006257866    7.32457453307    25.3479232307  # HT
-    1382     323    30    -0.834    4.38701290592    4.27548709408     27.811128393  # OT
-    1383     323     1     0.417    5.14396323319     4.8613693707     27.811128393  # HT
-    1384     323     1     0.417    3.63006257866     4.8613693707     27.811128393  # HT
-    1385     324    30    -0.834    1.92380774355    6.73869225645     27.811128393  # OT
-    1386     324     1     0.417    2.68075807082    7.32457453307     27.811128393  # HT
-    1387     324     1     0.417    1.16685741629    7.32457453307     27.811128393  # HT
-    1388     325    30    -0.834    1.92380774355    4.27548709408    30.2743335554  # OT
-    1389     325     1     0.417    2.68075807082     4.8613693707    30.2743335554  # HT
-    1390     325     1     0.417    1.16685741629     4.8613693707    30.2743335554  # HT
-    1391     326    30    -0.834    4.38701290592    6.73869225645    30.2743335554  # OT
-    1392     326     1     0.417    5.14396323319    7.32457453307    30.2743335554  # HT
-    1393     326     1     0.417    3.63006257866    7.32457453307    30.2743335554  # HT
-    1394     327    30    -0.834    4.38701290592    4.27548709408    32.7375387178  # OT
-    1395     327     1     0.417    5.14396323319     4.8613693707    32.7375387178  # HT
-    1396     327     1     0.417    3.63006257866     4.8613693707    32.7375387178  # HT
-    1397     328    30    -0.834    1.92380774355    6.73869225645    32.7375387178  # OT
-    1398     328     1     0.417    2.68075807082    7.32457453307    32.7375387178  # HT
-    1399     328     1     0.417    1.16685741629    7.32457453307    32.7375387178  # HT
-    1400     329    30    -0.834    1.92380774355    9.20189741882   -4.21053871777  # OT
-    1401     329     1     0.417    2.68075807082    9.78777969543   -4.21053871777  # HT
-    1402     329     1     0.417    1.16685741629    9.78777969543   -4.21053871777  # HT
-    1403     330    30    -0.834    4.38701290592    11.6651025812   -4.21053871777  # OT
-    1404     330     1     0.417    5.14396323319    12.2509848578   -4.21053871777  # HT
-    1405     330     1     0.417    3.63006257866    12.2509848578   -4.21053871777  # HT
-    1406     331    30    -0.834    4.38701290592    9.20189741882    13.0318974188  # OT
-    1407     331     1     0.417    5.14396323319    9.78777969543    13.0318974188  # HT
-    1408     331     1     0.417    3.63006257866    9.78777969543    13.0318974188  # HT
-    1409     332    30    -0.834    4.38701290592    11.6651025812    15.4951025812  # OT
-    1410     332     1     0.417    5.14396323319    12.2509848578    15.4951025812  # HT
-    1411     332     1     0.417    3.63006257866    12.2509848578    15.4951025812  # HT
-    1412     333    30    -0.834    4.38701290592    9.20189741882    17.9583077436  # OT
-    1413     333     1     0.417    5.14396323319    9.78777969543    17.9583077436  # HT
-    1414     333     1     0.417    3.63006257866    9.78777969543    17.9583077436  # HT
-    1415     334    30    -0.834    1.92380774355    11.6651025812    17.9583077436  # OT
-    1416     334     1     0.417    2.68075807082    12.2509848578    17.9583077436  # HT
-    1417     334     1     0.417    1.16685741629    12.2509848578    17.9583077436  # HT
-    1418     335    30    -0.834    4.38701290592    11.6651025812    20.4215129059  # OT
-    1419     335     1     0.417    5.14396323319    12.2509848578    20.4215129059  # HT
-    1420     335     1     0.417    3.63006257866    12.2509848578    20.4215129059  # HT
-    1421     336    30    -0.834    4.38701290592    9.20189741882    22.8847180683  # OT
-    1422     336     1     0.417    5.14396323319    9.78777969543    22.8847180683  # HT
-    1423     336     1     0.417    3.63006257866    9.78777969543    22.8847180683  # HT
-    1424     337    30    -0.834    1.92380774355    11.6651025812    22.8847180683  # OT
-    1425     337     1     0.417    2.68075807082    12.2509848578    22.8847180683  # HT
-    1426     337     1     0.417    1.16685741629    12.2509848578    22.8847180683  # HT
-    1427     338    30    -0.834    4.38701290592    11.6651025812    25.3479232307  # OT
-    1428     338     1     0.417    5.14396323319    12.2509848578    25.3479232307  # HT
-    1429     338     1     0.417    3.63006257866    12.2509848578    25.3479232307  # HT
-    1430     339    30    -0.834    4.38701290592    9.20189741882     27.811128393  # OT
-    1431     339     1     0.417    5.14396323319    9.78777969543     27.811128393  # HT
-    1432     339     1     0.417    3.63006257866    9.78777969543     27.811128393  # HT
-    1433     340    30    -0.834    1.92380774355    9.20189741882    30.2743335554  # OT
-    1434     340     1     0.417    2.68075807082    9.78777969543    30.2743335554  # HT
-    1435     340     1     0.417    1.16685741629    9.78777969543    30.2743335554  # HT
-    1436     341    30    -0.834    4.38701290592    11.6651025812    30.2743335554  # OT
-    1437     341     1     0.417    5.14396323319    12.2509848578    30.2743335554  # HT
-    1438     341     1     0.417    3.63006257866    12.2509848578    30.2743335554  # HT
-    1439     342    30    -0.834    4.38701290592    9.20189741882    32.7375387178  # OT
-    1440     342     1     0.417    5.14396323319    9.78777969543    32.7375387178  # HT
-    1441     342     1     0.417    3.63006257866    9.78777969543    32.7375387178  # HT
-    1442     343    30    -0.834    1.92380774355    11.6651025812    32.7375387178  # OT
-    1443     343     1     0.417    2.68075807082    12.2509848578    32.7375387178  # HT
-    1444     343     1     0.417    1.16685741629    12.2509848578    32.7375387178  # HT
-    1445     344    38         1    4.38701290592    16.5915129059   -4.21053871777  # SOD
-    1446     345    30    -0.834    4.38701290592    14.1283077436    -1.7473335554  # OT
-    1447     345     1     0.417    5.14396323319    14.7141900202    -1.7473335554  # HT
-    1448     345     1     0.417    3.63006257866    14.7141900202    -1.7473335554  # HT
-    1449     346    30    -0.834    4.38701290592    16.5915129059   0.715871606972  # OT
-    1450     346     1     0.417    5.14396323319    17.1773951825   0.715871606972  # HT
-    1451     346     1     0.417    3.63006257866    17.1773951825   0.715871606972  # HT
-    1452     347    30    -0.834    1.92380774355    16.5915129059    3.17907676934  # OT
-    1453     347     1     0.417    2.68075807082    17.1773951825    3.17907676934  # HT
-    1454     347     1     0.417    1.16685741629    17.1773951825    3.17907676934  # HT
-    1455     348    30    -0.834    4.38701290592    16.5915129059    15.4951025812  # OT
-    1456     348     1     0.417    5.14396323319    17.1773951825    15.4951025812  # HT
-    1457     348     1     0.417    3.63006257866    17.1773951825    15.4951025812  # HT
-    1458     349    30    -0.834    4.38701290592    14.1283077436    17.9583077436  # OT
-    1459     349     1     0.417    5.14396323319    14.7141900202    17.9583077436  # HT
-    1460     349     1     0.417    3.63006257866    14.7141900202    17.9583077436  # HT
-    1461     350    30    -0.834    1.92380774355    16.5915129059    17.9583077436  # OT
-    1462     350     1     0.417    2.68075807082    17.1773951825    17.9583077436  # HT
-    1463     350     1     0.417    1.16685741629    17.1773951825    17.9583077436  # HT
-    1464     351    30    -0.834    1.92380774355    14.1283077436    20.4215129059  # OT
-    1465     351     1     0.417    2.68075807082    14.7141900202    20.4215129059  # HT
-    1466     351     1     0.417    1.16685741629    14.7141900202    20.4215129059  # HT
-    1467     352    30    -0.834    4.38701290592    16.5915129059    20.4215129059  # OT
-    1468     352     1     0.417    5.14396323319    17.1773951825    20.4215129059  # HT
-    1469     352     1     0.417    3.63006257866    17.1773951825    20.4215129059  # HT
-    1470     353    30    -0.834    4.38701290592    14.1283077436    22.8847180683  # OT
-    1471     353     1     0.417    5.14396323319    14.7141900202    22.8847180683  # HT
-    1472     353     1     0.417    3.63006257866    14.7141900202    22.8847180683  # HT
-    1473     354    30    -0.834    1.92380774355    16.5915129059    22.8847180683  # OT
-    1474     354     1     0.417    2.68075807082    17.1773951825    22.8847180683  # HT
-    1475     354     1     0.417    1.16685741629    17.1773951825    22.8847180683  # HT
-    1476     355    30    -0.834    4.38701290592    16.5915129059    25.3479232307  # OT
-    1477     355     1     0.417    5.14396323319    17.1773951825    25.3479232307  # HT
-    1478     355     1     0.417    3.63006257866    17.1773951825    25.3479232307  # HT
-    1479     356    30    -0.834    4.38701290592    14.1283077436     27.811128393  # OT
-    1480     356     1     0.417    5.14396323319    14.7141900202     27.811128393  # HT
-    1481     356     1     0.417    3.63006257866    14.7141900202     27.811128393  # HT
-    1482     357    30    -0.834    1.92380774355    16.5915129059     27.811128393  # OT
-    1483     357     1     0.417    2.68075807082    17.1773951825     27.811128393  # HT
-    1484     357     1     0.417    1.16685741629    17.1773951825     27.811128393  # HT
-    1485     358    30    -0.834    1.92380774355    14.1283077436    30.2743335554  # OT
-    1486     358     1     0.417    2.68075807082    14.7141900202    30.2743335554  # HT
-    1487     358     1     0.417    1.16685741629    14.7141900202    30.2743335554  # HT
-    1488     359    30    -0.834    4.38701290592    16.5915129059    30.2743335554  # OT
-    1489     359     1     0.417    5.14396323319    17.1773951825    30.2743335554  # HT
-    1490     359     1     0.417    3.63006257866    17.1773951825    30.2743335554  # HT
-    1491     360    30    -0.834    4.38701290592    14.1283077436    32.7375387178  # OT
-    1492     360     1     0.417    5.14396323319    14.7141900202    32.7375387178  # HT
-    1493     360     1     0.417    3.63006257866    14.7141900202    32.7375387178  # HT
-    1494     361    30    -0.834    1.92380774355    16.5915129059    32.7375387178  # OT
-    1495     361     1     0.417    2.68075807082    17.1773951825    32.7375387178  # HT
-    1496     361     1     0.417    1.16685741629    17.1773951825    32.7375387178  # HT
-    1497     362    30    -0.834    4.38701290592    21.5179232307   -4.21053871777  # OT
-    1498     362     1     0.417    5.14396323319    22.1038055073   -4.21053871777  # HT
-    1499     362     1     0.417    3.63006257866    22.1038055073   -4.21053871777  # HT
-    1500     363    38         1    4.38701290592    19.0547180683    -1.7473335554  # SOD
-    1501     364    30    -0.834    1.92380774355    21.5179232307    -1.7473335554  # OT
-    1502     364     1     0.417    2.68075807082    22.1038055073    -1.7473335554  # HT
-    1503     364     1     0.417    1.16685741629    22.1038055073    -1.7473335554  # HT
-    1504     365    30    -0.834    1.92380774355    19.0547180683   0.715871606972  # OT
-    1505     365     1     0.417    2.68075807082    19.6406003449   0.715871606972  # HT
-    1506     365     1     0.417    1.16685741629    19.6406003449   0.715871606972  # HT
-    1507     366    30    -0.834    4.38701290592    21.5179232307   0.715871606972  # OT
-    1508     366     1     0.417    5.14396323319    22.1038055073   0.715871606972  # HT
-    1509     366     1     0.417    3.63006257866    22.1038055073   0.715871606972  # HT
-    1510     367    30    -0.834    4.38701290592    19.0547180683    3.17907676934  # OT
-    1511     367     1     0.417    5.14396323319    19.6406003449    3.17907676934  # HT
-    1512     367     1     0.417    3.63006257866    19.6406003449    3.17907676934  # HT
-    1513     368    30    -0.834    1.92380774355    21.5179232307    3.17907676934  # OT
-    1514     368     1     0.417    2.68075807082    22.1038055073    3.17907676934  # HT
-    1515     368     1     0.417    1.16685741629    22.1038055073    3.17907676934  # HT
-    1516     369    30    -0.834    4.38701290592    21.5179232307    5.64228193171  # OT
-    1517     369     1     0.417    5.14396323319    22.1038055073    5.64228193171  # HT
-    1518     369     1     0.417    3.63006257866    22.1038055073    5.64228193171  # HT
-    1519     370    30    -0.834    4.38701290592    21.5179232307    10.5686922564  # OT
-    1520     370     1     0.417    5.14396323319    22.1038055073    10.5686922564  # HT
-    1521     370     1     0.417    3.63006257866    22.1038055073    10.5686922564  # HT
-    1522     371    30    -0.834    4.38701290592    19.0547180683    13.0318974188  # OT
-    1523     371     1     0.417    5.14396323319    19.6406003449    13.0318974188  # HT
-    1524     371     1     0.417    3.63006257866    19.6406003449    13.0318974188  # HT
-    1525     372    30    -0.834    1.92380774355    19.0547180683    15.4951025812  # OT
-    1526     372     1     0.417    2.68075807082    19.6406003449    15.4951025812  # HT
-    1527     372     1     0.417    1.16685741629    19.6406003449    15.4951025812  # HT
-    1528     373    30    -0.834    4.38701290592    21.5179232307    15.4951025812  # OT
-    1529     373     1     0.417    5.14396323319    22.1038055073    15.4951025812  # HT
-    1530     373     1     0.417    3.63006257866    22.1038055073    15.4951025812  # HT
-    1531     374    30    -0.834    4.38701290592    19.0547180683    17.9583077436  # OT
-    1532     374     1     0.417    5.14396323319    19.6406003449    17.9583077436  # HT
-    1533     374     1     0.417    3.63006257866    19.6406003449    17.9583077436  # HT
-    1534     375    30    -0.834    1.92380774355    21.5179232307    17.9583077436  # OT
-    1535     375     1     0.417    2.68075807082    22.1038055073    17.9583077436  # HT
-    1536     375     1     0.417    1.16685741629    22.1038055073    17.9583077436  # HT
-    1537     376    30    -0.834    1.92380774355    19.0547180683    20.4215129059  # OT
-    1538     376     1     0.417    2.68075807082    19.6406003449    20.4215129059  # HT
-    1539     376     1     0.417    1.16685741629    19.6406003449    20.4215129059  # HT
-    1540     377    30    -0.834    4.38701290592    21.5179232307    20.4215129059  # OT
-    1541     377     1     0.417    5.14396323319    22.1038055073    20.4215129059  # HT
-    1542     377     1     0.417    3.63006257866    22.1038055073    20.4215129059  # HT
-    1543     378    30    -0.834    4.38701290592    19.0547180683    22.8847180683  # OT
-    1544     378     1     0.417    5.14396323319    19.6406003449    22.8847180683  # HT
-    1545     378     1     0.417    3.63006257866    19.6406003449    22.8847180683  # HT
-    1546     379    30    -0.834    1.92380774355    21.5179232307    22.8847180683  # OT
-    1547     379     1     0.417    2.68075807082    22.1038055073    22.8847180683  # HT
-    1548     379     1     0.417    1.16685741629    22.1038055073    22.8847180683  # HT
-    1549     380    30    -0.834    1.92380774355    19.0547180683    25.3479232307  # OT
-    1550     380     1     0.417    2.68075807082    19.6406003449    25.3479232307  # HT
-    1551     380     1     0.417    1.16685741629    19.6406003449    25.3479232307  # HT
-    1552     381    30    -0.834    4.38701290592    21.5179232307    25.3479232307  # OT
-    1553     381     1     0.417    5.14396323319    22.1038055073    25.3479232307  # HT
-    1554     381     1     0.417    3.63006257866    22.1038055073    25.3479232307  # HT
-    1555     382    30    -0.834    4.38701290592    19.0547180683     27.811128393  # OT
-    1556     382     1     0.417    5.14396323319    19.6406003449     27.811128393  # HT
-    1557     382     1     0.417    3.63006257866    19.6406003449     27.811128393  # HT
-    1558     383    30    -0.834    1.92380774355    21.5179232307     27.811128393  # OT
-    1559     383     1     0.417    2.68075807082    22.1038055073     27.811128393  # HT
-    1560     383     1     0.417    1.16685741629    22.1038055073     27.811128393  # HT
-    1561     384    30    -0.834    1.92380774355    19.0547180683    30.2743335554  # OT
-    1562     384     1     0.417    2.68075807082    19.6406003449    30.2743335554  # HT
-    1563     384     1     0.417    1.16685741629    19.6406003449    30.2743335554  # HT
-    1564     385    30    -0.834    4.38701290592    21.5179232307    30.2743335554  # OT
-    1565     385     1     0.417    5.14396323319    22.1038055073    30.2743335554  # HT
-    1566     385     1     0.417    3.63006257866    22.1038055073    30.2743335554  # HT
-    1567     386    30    -0.834    4.38701290592    19.0547180683    32.7375387178  # OT
-    1568     386     1     0.417    5.14396323319    19.6406003449    32.7375387178  # HT
-    1569     386     1     0.417    3.63006257866    19.6406003449    32.7375387178  # HT
-    1570     387    30    -0.834    1.92380774355    21.5179232307    32.7375387178  # OT
-    1571     387     1     0.417    2.68075807082    22.1038055073    32.7375387178  # HT
-    1572     387     1     0.417    1.16685741629    22.1038055073    32.7375387178  # HT
-    1573     388    38         1    6.85021806829  -0.650923230659   -4.21053871777  # SOD
-    1574     389    30    -0.834    9.31342323066    1.81228193171   -4.21053871777  # OT
-    1575     389     1     0.417    10.0703735579    2.39816420833   -4.21053871777  # HT
-    1576     389     1     0.417     8.5564729034    2.39816420833   -4.21053871777  # HT
-    1577     390    30    -0.834    9.31342323066  -0.650923230659    -1.7473335554  # OT
-    1578     390     1     0.417    10.0703735579 -0.0650409540408    -1.7473335554  # HT
-    1579     390     1     0.417     8.5564729034 -0.0650409540408    -1.7473335554  # HT
-    1580     391    30    -0.834    9.31342323066    1.81228193171   0.715871606972  # OT
-    1581     391     1     0.417    10.0703735579    2.39816420833   0.715871606972  # HT
-    1582     391     1     0.417     8.5564729034    2.39816420833   0.715871606972  # HT
-    1583     392    30    -0.834    9.31342323066  -0.650923230659    3.17907676934  # OT
-    1584     392     1     0.417    10.0703735579 -0.0650409540408    3.17907676934  # HT
-    1585     392     1     0.417     8.5564729034 -0.0650409540408    3.17907676934  # HT
-    1586     393    38         1    6.85021806829  -0.650923230659    5.64228193171  # SOD
+    1125     236    38         1   -3.00260258118  -0.650923230659    10.5686922564  # SOD
+    1126     237    30    -0.834  -0.539397418816    1.81228193171    10.5686922564  # OT
+    1127     237     1     0.417   0.217552908448    2.39816420833    10.5686922564  # HT
+    1128     237     1     0.417   -1.29634774608    2.39816420833    10.5686922564  # HT
+    1129     238    30    -0.834  -0.539397418816  -0.650923230659    13.0318974188  # OT
+    1130     238     1     0.417   0.217552908448 -0.0650409540408    13.0318974188  # HT
+    1131     238     1     0.417   -1.29634774608 -0.0650409540408    13.0318974188  # HT
+    1132     239    30    -0.834  -0.539397418816  -0.650923230659    17.9583077436  # OT
+    1133     239     1     0.417   0.217552908448 -0.0650409540408    17.9583077436  # HT
+    1134     239     1     0.417   -1.29634774608 -0.0650409540408    17.9583077436  # HT
+    1135     240    30    -0.834   -3.00260258118  -0.650923230659    20.4215129059  # OT
+    1136     240     1     0.417   -2.24565225392 -0.0650409540408    20.4215129059  # HT
+    1137     240     1     0.417   -3.75955290845 -0.0650409540408    20.4215129059  # HT
+    1138     241    30    -0.834  -0.539397418816  -0.650923230659    22.8847180683  # OT
+    1139     241     1     0.417   0.217552908448 -0.0650409540408    22.8847180683  # HT
+    1140     241     1     0.417   -1.29634774608 -0.0650409540408    22.8847180683  # HT
+    1141     242    30    -0.834   -3.00260258118    1.81228193171    22.8847180683  # OT
+    1142     242     1     0.417   -2.24565225392    2.39816420833    22.8847180683  # HT
+    1143     242     1     0.417   -3.75955290845    2.39816420833    22.8847180683  # HT
+    1144     243    30    -0.834   -3.00260258118  -0.650923230659    25.3479232307  # OT
+    1145     243     1     0.417   -2.24565225392 -0.0650409540408    25.3479232307  # HT
+    1146     243     1     0.417   -3.75955290845 -0.0650409540408    25.3479232307  # HT
+    1147     244    30    -0.834  -0.539397418816    1.81228193171    25.3479232307  # OT
+    1148     244     1     0.417   0.217552908448    2.39816420833    25.3479232307  # HT
+    1149     244     1     0.417   -1.29634774608    2.39816420833    25.3479232307  # HT
+    1150     245    30    -0.834  -0.539397418816  -0.650923230659     27.811128393  # OT
+    1151     245     1     0.417   0.217552908448 -0.0650409540408     27.811128393  # HT
+    1152     245     1     0.417   -1.29634774608 -0.0650409540408     27.811128393  # HT
+    1153     246    30    -0.834   -3.00260258118    1.81228193171     27.811128393  # OT
+    1154     246     1     0.417   -2.24565225392    2.39816420833     27.811128393  # HT
+    1155     246     1     0.417   -3.75955290845    2.39816420833     27.811128393  # HT
+    1156     247    30    -0.834   -3.00260258118  -0.650923230659    30.2743335554  # OT
+    1157     247     1     0.417   -2.24565225392 -0.0650409540408    30.2743335554  # HT
+    1158     247     1     0.417   -3.75955290845 -0.0650409540408    30.2743335554  # HT
+    1159     248    30    -0.834  -0.539397418816    1.81228193171    30.2743335554  # OT
+    1160     248     1     0.417   0.217552908448    2.39816420833    30.2743335554  # HT
+    1161     248     1     0.417   -1.29634774608    2.39816420833    30.2743335554  # HT
+    1162     249    30    -0.834  -0.539397418816  -0.650923230659    32.7375387178  # OT
+    1163     249     1     0.417   0.217552908448 -0.0650409540408    32.7375387178  # HT
+    1164     249     1     0.417   -1.29634774608 -0.0650409540408    32.7375387178  # HT
+    1165     250    30    -0.834   -3.00260258118    1.81228193171    32.7375387178  # OT
+    1166     250     1     0.417   -2.24565225392    2.39816420833    32.7375387178  # HT
+    1167     250     1     0.417   -3.75955290845    2.39816420833    32.7375387178  # HT
+    1168     251    30    -0.834   -3.00260258118    4.27548709408   -4.21053871777  # OT
+    1169     251     1     0.417   -2.24565225392     4.8613693707   -4.21053871777  # HT
+    1170     251     1     0.417   -3.75955290845     4.8613693707   -4.21053871777  # HT
+    1171     252    30    -0.834  -0.539397418816    6.73869225645   -4.21053871777  # OT
+    1172     252     1     0.417   0.217552908448    7.32457453307   -4.21053871777  # HT
+    1173     252     1     0.417   -1.29634774608    7.32457453307   -4.21053871777  # HT
+    1174     253    30    -0.834   -3.00260258118    4.27548709408   0.715871606972  # OT
+    1175     253     1     0.417   -2.24565225392     4.8613693707   0.715871606972  # HT
+    1176     253     1     0.417   -3.75955290845     4.8613693707   0.715871606972  # HT
+    1177     254    30    -0.834   -3.00260258118    4.27548709408    5.64228193171  # OT
+    1178     254     1     0.417   -2.24565225392     4.8613693707    5.64228193171  # HT
+    1179     254     1     0.417   -3.75955290845     4.8613693707    5.64228193171  # HT
+    1180     255    30    -0.834  -0.539397418816    4.27548709408    8.10548709408  # OT
+    1181     255     1     0.417   0.217552908448     4.8613693707    8.10548709408  # HT
+    1182     255     1     0.417   -1.29634774608     4.8613693707    8.10548709408  # HT
+    1183     256    30    -0.834   -3.00260258118    4.27548709408    10.5686922564  # OT
+    1184     256     1     0.417   -2.24565225392     4.8613693707    10.5686922564  # HT
+    1185     256     1     0.417   -3.75955290845     4.8613693707    10.5686922564  # HT
+    1186     257    30    -0.834  -0.539397418816    4.27548709408    13.0318974188  # OT
+    1187     257     1     0.417   0.217552908448     4.8613693707    13.0318974188  # HT
+    1188     257     1     0.417   -1.29634774608     4.8613693707    13.0318974188  # HT
+    1189     258    30    -0.834  -0.539397418816    4.27548709408     27.811128393  # OT
+    1190     258     1     0.417   0.217552908448     4.8613693707     27.811128393  # HT
+    1191     258     1     0.417   -1.29634774608     4.8613693707     27.811128393  # HT
+    1192     259    30    -0.834   -3.00260258118    4.27548709408    30.2743335554  # OT
+    1193     259     1     0.417   -2.24565225392     4.8613693707    30.2743335554  # HT
+    1194     259     1     0.417   -3.75955290845     4.8613693707    30.2743335554  # HT
+    1195     260    30    -0.834  -0.539397418816    6.73869225645    30.2743335554  # OT
+    1196     260     1     0.417   0.217552908448    7.32457453307    30.2743335554  # HT
+    1197     260     1     0.417   -1.29634774608    7.32457453307    30.2743335554  # HT
+    1198     261    30    -0.834  -0.539397418816    4.27548709408    32.7375387178  # OT
+    1199     261     1     0.417   0.217552908448     4.8613693707    32.7375387178  # HT
+    1200     261     1     0.417   -1.29634774608     4.8613693707    32.7375387178  # HT
+    1201     262    30    -0.834   -3.00260258118    6.73869225645    32.7375387178  # OT
+    1202     262     1     0.417   -2.24565225392    7.32457453307    32.7375387178  # HT
+    1203     262     1     0.417   -3.75955290845    7.32457453307    32.7375387178  # HT
+    1204     263    38         1  -0.539397418816    9.20189741882    32.7375387178  # SOD
+    1205     264    30    -0.834  -0.539397418816    21.5179232307   -4.21053871777  # OT
+    1206     264     1     0.417   0.217552908448    22.1038055073   -4.21053871777  # HT
+    1207     264     1     0.417   -1.29634774608    22.1038055073   -4.21053871777  # HT
+    1208     265    30    -0.834   -3.00260258118    21.5179232307    -1.7473335554  # OT
+    1209     265     1     0.417   -2.24565225392    22.1038055073    -1.7473335554  # HT
+    1210     265     1     0.417   -3.75955290845    22.1038055073    -1.7473335554  # HT
+    1211     266    30    -0.834  -0.539397418816    21.5179232307   0.715871606972  # OT
+    1212     266     1     0.417   0.217552908448    22.1038055073   0.715871606972  # HT
+    1213     266     1     0.417   -1.29634774608    22.1038055073   0.715871606972  # HT
+    1214     267    30    -0.834  -0.539397418816    19.0547180683    3.17907676934  # OT
+    1215     267     1     0.417   0.217552908448    19.6406003449    3.17907676934  # HT
+    1216     267     1     0.417   -1.29634774608    19.6406003449    3.17907676934  # HT
+    1217     268    38         1   -3.00260258118    21.5179232307    3.17907676934  # SOD
+    1218     269    30    -0.834   -3.00260258118    19.0547180683    5.64228193171  # OT
+    1219     269     1     0.417   -2.24565225392    19.6406003449    5.64228193171  # HT
+    1220     269     1     0.417   -3.75955290845    19.6406003449    5.64228193171  # HT
+    1221     270    30    -0.834  -0.539397418816    21.5179232307    5.64228193171  # OT
+    1222     270     1     0.417   0.217552908448    22.1038055073    5.64228193171  # HT
+    1223     270     1     0.417   -1.29634774608    22.1038055073    5.64228193171  # HT
+    1224     271    30    -0.834  -0.539397418816    21.5179232307    15.4951025812  # OT
+    1225     271     1     0.417   0.217552908448    22.1038055073    15.4951025812  # HT
+    1226     271     1     0.417   -1.29634774608    22.1038055073    15.4951025812  # HT
+    1227     272    30    -0.834   -3.00260258118    21.5179232307    17.9583077436  # OT
+    1228     272     1     0.417   -2.24565225392    22.1038055073    17.9583077436  # HT
+    1229     272     1     0.417   -3.75955290845    22.1038055073    17.9583077436  # HT
+    1230     273    30    -0.834  -0.539397418816    21.5179232307    20.4215129059  # OT
+    1231     273     1     0.417   0.217552908448    22.1038055073    20.4215129059  # HT
+    1232     273     1     0.417   -1.29634774608    22.1038055073    20.4215129059  # HT
+    1233     274    30    -0.834  -0.539397418816    19.0547180683    22.8847180683  # OT
+    1234     274     1     0.417   0.217552908448    19.6406003449    22.8847180683  # HT
+    1235     274     1     0.417   -1.29634774608    19.6406003449    22.8847180683  # HT
+    1236     275    30    -0.834   -3.00260258118    21.5179232307    22.8847180683  # OT
+    1237     275     1     0.417   -2.24565225392    22.1038055073    22.8847180683  # HT
+    1238     275     1     0.417   -3.75955290845    22.1038055073    22.8847180683  # HT
+    1239     276    30    -0.834  -0.539397418816    21.5179232307    25.3479232307  # OT
+    1240     276     1     0.417   0.217552908448    22.1038055073    25.3479232307  # HT
+    1241     276     1     0.417   -1.29634774608    22.1038055073    25.3479232307  # HT
+    1242     277    30    -0.834  -0.539397418816    19.0547180683     27.811128393  # OT
+    1243     277     1     0.417   0.217552908448    19.6406003449     27.811128393  # HT
+    1244     277     1     0.417   -1.29634774608    19.6406003449     27.811128393  # HT
+    1245     278    30    -0.834   -3.00260258118    21.5179232307     27.811128393  # OT
+    1246     278     1     0.417   -2.24565225392    22.1038055073     27.811128393  # HT
+    1247     278     1     0.417   -3.75955290845    22.1038055073     27.811128393  # HT
+    1248     279    30    -0.834   -3.00260258118    19.0547180683    30.2743335554  # OT
+    1249     279     1     0.417   -2.24565225392    19.6406003449    30.2743335554  # HT
+    1250     279     1     0.417   -3.75955290845    19.6406003449    30.2743335554  # HT
+    1251     280    30    -0.834  -0.539397418816    21.5179232307    30.2743335554  # OT
+    1252     280     1     0.417   0.217552908448    22.1038055073    30.2743335554  # HT
+    1253     280     1     0.417   -1.29634774608    22.1038055073    30.2743335554  # HT
+    1254     281    30    -0.834  -0.539397418816    19.0547180683    32.7375387178  # OT
+    1255     281     1     0.417   0.217552908448    19.6406003449    32.7375387178  # HT
+    1256     281     1     0.417   -1.29634774608    19.6406003449    32.7375387178  # HT
+    1257     282    30    -0.834   -3.00260258118    21.5179232307    32.7375387178  # OT
+    1258     282     1     0.417   -2.24565225392    22.1038055073    32.7375387178  # HT
+    1259     282     1     0.417   -3.75955290845    22.1038055073    32.7375387178  # HT
+    1260     283    30    -0.834    1.92380774355  -0.650923230659   -4.21053871777  # OT
+    1261     283     1     0.417    2.68075807082 -0.0650409540408   -4.21053871777  # HT
+    1262     283     1     0.417    1.16685741629 -0.0650409540408   -4.21053871777  # HT
+    1263     284    30    -0.834    1.92380774355    1.81228193171    3.17907676934  # OT
+    1264     284     1     0.417    2.68075807082    2.39816420833    3.17907676934  # HT
+    1265     284     1     0.417    1.16685741629    2.39816420833    3.17907676934  # HT
+    1266     285    30    -0.834    1.92380774355  -0.650923230659    5.64228193171  # OT
+    1267     285     1     0.417    2.68075807082 -0.0650409540408    5.64228193171  # HT
+    1268     285     1     0.417    1.16685741629 -0.0650409540408    5.64228193171  # HT
+    1269     286    30    -0.834    4.38701290592    1.81228193171    5.64228193171  # OT
+    1270     286     1     0.417    5.14396323319    2.39816420833    5.64228193171  # HT
+    1271     286     1     0.417    3.63006257866    2.39816420833    5.64228193171  # HT
+    1272     287    30    -0.834    4.38701290592  -0.650923230659    8.10548709408  # OT
+    1273     287     1     0.417    5.14396323319 -0.0650409540408    8.10548709408  # HT
+    1274     287     1     0.417    3.63006257866 -0.0650409540408    8.10548709408  # HT
+    1275     288    30    -0.834    1.92380774355    1.81228193171    8.10548709408  # OT
+    1276     288     1     0.417    2.68075807082    2.39816420833    8.10548709408  # HT
+    1277     288     1     0.417    1.16685741629    2.39816420833    8.10548709408  # HT
+    1278     289    30    -0.834    1.92380774355  -0.650923230659    10.5686922564  # OT
+    1279     289     1     0.417    2.68075807082 -0.0650409540408    10.5686922564  # HT
+    1280     289     1     0.417    1.16685741629 -0.0650409540408    10.5686922564  # HT
+    1281     290    30    -0.834    4.38701290592    1.81228193171    10.5686922564  # OT
+    1282     290     1     0.417    5.14396323319    2.39816420833    10.5686922564  # HT
+    1283     290     1     0.417    3.63006257866    2.39816420833    10.5686922564  # HT
+    1284     291    30    -0.834    4.38701290592  -0.650923230659    13.0318974188  # OT
+    1285     291     1     0.417    5.14396323319 -0.0650409540408    13.0318974188  # HT
+    1286     291     1     0.417    3.63006257866 -0.0650409540408    13.0318974188  # HT
+    1287     292    30    -0.834    1.92380774355    1.81228193171    13.0318974188  # OT
+    1288     292     1     0.417    2.68075807082    2.39816420833    13.0318974188  # HT
+    1289     292     1     0.417    1.16685741629    2.39816420833    13.0318974188  # HT
+    1290     293    30    -0.834    1.92380774355  -0.650923230659    15.4951025812  # OT
+    1291     293     1     0.417    2.68075807082 -0.0650409540408    15.4951025812  # HT
+    1292     293     1     0.417    1.16685741629 -0.0650409540408    15.4951025812  # HT
+    1293     294    30    -0.834    4.38701290592    1.81228193171    15.4951025812  # OT
+    1294     294     1     0.417    5.14396323319    2.39816420833    15.4951025812  # HT
+    1295     294     1     0.417    3.63006257866    2.39816420833    15.4951025812  # HT
+    1296     295    30    -0.834    4.38701290592  -0.650923230659    17.9583077436  # OT
+    1297     295     1     0.417    5.14396323319 -0.0650409540408    17.9583077436  # HT
+    1298     295     1     0.417    3.63006257866 -0.0650409540408    17.9583077436  # HT
+    1299     296    30    -0.834    1.92380774355  -0.650923230659    20.4215129059  # OT
+    1300     296     1     0.417    2.68075807082 -0.0650409540408    20.4215129059  # HT
+    1301     296     1     0.417    1.16685741629 -0.0650409540408    20.4215129059  # HT
+    1302     297    30    -0.834    4.38701290592    1.81228193171    20.4215129059  # OT
+    1303     297     1     0.417    5.14396323319    2.39816420833    20.4215129059  # HT
+    1304     297     1     0.417    3.63006257866    2.39816420833    20.4215129059  # HT
+    1305     298    30    -0.834    4.38701290592  -0.650923230659    22.8847180683  # OT
+    1306     298     1     0.417    5.14396323319 -0.0650409540408    22.8847180683  # HT
+    1307     298     1     0.417    3.63006257866 -0.0650409540408    22.8847180683  # HT
+    1308     299    30    -0.834    1.92380774355    1.81228193171    22.8847180683  # OT
+    1309     299     1     0.417    2.68075807082    2.39816420833    22.8847180683  # HT
+    1310     299     1     0.417    1.16685741629    2.39816420833    22.8847180683  # HT
+    1311     300    30    -0.834    1.92380774355  -0.650923230659    25.3479232307  # OT
+    1312     300     1     0.417    2.68075807082 -0.0650409540408    25.3479232307  # HT
+    1313     300     1     0.417    1.16685741629 -0.0650409540408    25.3479232307  # HT
+    1314     301    30    -0.834    4.38701290592    1.81228193171    25.3479232307  # OT
+    1315     301     1     0.417    5.14396323319    2.39816420833    25.3479232307  # HT
+    1316     301     1     0.417    3.63006257866    2.39816420833    25.3479232307  # HT
+    1317     302    30    -0.834    4.38701290592  -0.650923230659     27.811128393  # OT
+    1318     302     1     0.417    5.14396323319 -0.0650409540408     27.811128393  # HT
+    1319     302     1     0.417    3.63006257866 -0.0650409540408     27.811128393  # HT
+    1320     303    30    -0.834    1.92380774355    1.81228193171     27.811128393  # OT
+    1321     303     1     0.417    2.68075807082    2.39816420833     27.811128393  # HT
+    1322     303     1     0.417    1.16685741629    2.39816420833     27.811128393  # HT
+    1323     304    30    -0.834    1.92380774355  -0.650923230659    30.2743335554  # OT
+    1324     304     1     0.417    2.68075807082 -0.0650409540408    30.2743335554  # HT
+    1325     304     1     0.417    1.16685741629 -0.0650409540408    30.2743335554  # HT
+    1326     305    30    -0.834    4.38701290592    1.81228193171    30.2743335554  # OT
+    1327     305     1     0.417    5.14396323319    2.39816420833    30.2743335554  # HT
+    1328     305     1     0.417    3.63006257866    2.39816420833    30.2743335554  # HT
+    1329     306    30    -0.834    4.38701290592  -0.650923230659    32.7375387178  # OT
+    1330     306     1     0.417    5.14396323319 -0.0650409540408    32.7375387178  # HT
+    1331     306     1     0.417    3.63006257866 -0.0650409540408    32.7375387178  # HT
+    1332     307    30    -0.834    1.92380774355    1.81228193171    32.7375387178  # OT
+    1333     307     1     0.417    2.68075807082    2.39816420833    32.7375387178  # HT
+    1334     307     1     0.417    1.16685741629    2.39816420833    32.7375387178  # HT
+    1335     308    30    -0.834    1.92380774355    4.27548709408   -4.21053871777  # OT
+    1336     308     1     0.417    2.68075807082     4.8613693707   -4.21053871777  # HT
+    1337     308     1     0.417    1.16685741629     4.8613693707   -4.21053871777  # HT
+    1338     309    30    -0.834    4.38701290592    6.73869225645   -4.21053871777  # OT
+    1339     309     1     0.417    5.14396323319    7.32457453307   -4.21053871777  # HT
+    1340     309     1     0.417    3.63006257866    7.32457453307   -4.21053871777  # HT
+    1341     310    30    -0.834    4.38701290592    4.27548709408    8.10548709408  # OT
+    1342     310     1     0.417    5.14396323319     4.8613693707    8.10548709408  # HT
+    1343     310     1     0.417    3.63006257866     4.8613693707    8.10548709408  # HT
+    1344     311    30    -0.834    1.92380774355    6.73869225645    8.10548709408  # OT
+    1345     311     1     0.417    2.68075807082    7.32457453307    8.10548709408  # HT
+    1346     311     1     0.417    1.16685741629    7.32457453307    8.10548709408  # HT
+    1347     312    38         1    1.92380774355    4.27548709408    10.5686922564  # SOD
+    1348     313    30    -0.834    4.38701290592    6.73869225645    10.5686922564  # OT
+    1349     313     1     0.417    5.14396323319    7.32457453307    10.5686922564  # HT
+    1350     313     1     0.417    3.63006257866    7.32457453307    10.5686922564  # HT
+    1351     314    30    -0.834    4.38701290592    4.27548709408    13.0318974188  # OT
+    1352     314     1     0.417    5.14396323319     4.8613693707    13.0318974188  # HT
+    1353     314     1     0.417    3.63006257866     4.8613693707    13.0318974188  # HT
+    1354     315    30    -0.834    1.92380774355    6.73869225645    13.0318974188  # OT
+    1355     315     1     0.417    2.68075807082    7.32457453307    13.0318974188  # HT
+    1356     315     1     0.417    1.16685741629    7.32457453307    13.0318974188  # HT
+    1357     316    30    -0.834    1.92380774355    4.27548709408    15.4951025812  # OT
+    1358     316     1     0.417    2.68075807082     4.8613693707    15.4951025812  # HT
+    1359     316     1     0.417    1.16685741629     4.8613693707    15.4951025812  # HT
+    1360     317    30    -0.834    4.38701290592    6.73869225645    15.4951025812  # OT
+    1361     317     1     0.417    5.14396323319    7.32457453307    15.4951025812  # HT
+    1362     317     1     0.417    3.63006257866    7.32457453307    15.4951025812  # HT
+    1363     318    30    -0.834    4.38701290592    4.27548709408    17.9583077436  # OT
+    1364     318     1     0.417    5.14396323319     4.8613693707    17.9583077436  # HT
+    1365     318     1     0.417    3.63006257866     4.8613693707    17.9583077436  # HT
+    1366     319    30    -0.834    4.38701290592    6.73869225645    20.4215129059  # OT
+    1367     319     1     0.417    5.14396323319    7.32457453307    20.4215129059  # HT
+    1368     319     1     0.417    3.63006257866    7.32457453307    20.4215129059  # HT
+    1369     320    30    -0.834    4.38701290592    4.27548709408    22.8847180683  # OT
+    1370     320     1     0.417    5.14396323319     4.8613693707    22.8847180683  # HT
+    1371     320     1     0.417    3.63006257866     4.8613693707    22.8847180683  # HT
+    1372     321    30    -0.834    1.92380774355    4.27548709408    25.3479232307  # OT
+    1373     321     1     0.417    2.68075807082     4.8613693707    25.3479232307  # HT
+    1374     321     1     0.417    1.16685741629     4.8613693707    25.3479232307  # HT
+    1375     322    30    -0.834    4.38701290592    6.73869225645    25.3479232307  # OT
+    1376     322     1     0.417    5.14396323319    7.32457453307    25.3479232307  # HT
+    1377     322     1     0.417    3.63006257866    7.32457453307    25.3479232307  # HT
+    1378     323    30    -0.834    4.38701290592    4.27548709408     27.811128393  # OT
+    1379     323     1     0.417    5.14396323319     4.8613693707     27.811128393  # HT
+    1380     323     1     0.417    3.63006257866     4.8613693707     27.811128393  # HT
+    1381     324    30    -0.834    1.92380774355    6.73869225645     27.811128393  # OT
+    1382     324     1     0.417    2.68075807082    7.32457453307     27.811128393  # HT
+    1383     324     1     0.417    1.16685741629    7.32457453307     27.811128393  # HT
+    1384     325    30    -0.834    1.92380774355    4.27548709408    30.2743335554  # OT
+    1385     325     1     0.417    2.68075807082     4.8613693707    30.2743335554  # HT
+    1386     325     1     0.417    1.16685741629     4.8613693707    30.2743335554  # HT
+    1387     326    30    -0.834    4.38701290592    6.73869225645    30.2743335554  # OT
+    1388     326     1     0.417    5.14396323319    7.32457453307    30.2743335554  # HT
+    1389     326     1     0.417    3.63006257866    7.32457453307    30.2743335554  # HT
+    1390     327    30    -0.834    4.38701290592    4.27548709408    32.7375387178  # OT
+    1391     327     1     0.417    5.14396323319     4.8613693707    32.7375387178  # HT
+    1392     327     1     0.417    3.63006257866     4.8613693707    32.7375387178  # HT
+    1393     328    30    -0.834    1.92380774355    6.73869225645    32.7375387178  # OT
+    1394     328     1     0.417    2.68075807082    7.32457453307    32.7375387178  # HT
+    1395     328     1     0.417    1.16685741629    7.32457453307    32.7375387178  # HT
+    1396     329    30    -0.834    1.92380774355    9.20189741882   -4.21053871777  # OT
+    1397     329     1     0.417    2.68075807082    9.78777969543   -4.21053871777  # HT
+    1398     329     1     0.417    1.16685741629    9.78777969543   -4.21053871777  # HT
+    1399     330    30    -0.834    4.38701290592    11.6651025812   -4.21053871777  # OT
+    1400     330     1     0.417    5.14396323319    12.2509848578   -4.21053871777  # HT
+    1401     330     1     0.417    3.63006257866    12.2509848578   -4.21053871777  # HT
+    1402     331    30    -0.834    4.38701290592    9.20189741882    13.0318974188  # OT
+    1403     331     1     0.417    5.14396323319    9.78777969543    13.0318974188  # HT
+    1404     331     1     0.417    3.63006257866    9.78777969543    13.0318974188  # HT
+    1405     332    30    -0.834    4.38701290592    11.6651025812    15.4951025812  # OT
+    1406     332     1     0.417    5.14396323319    12.2509848578    15.4951025812  # HT
+    1407     332     1     0.417    3.63006257866    12.2509848578    15.4951025812  # HT
+    1408     333    30    -0.834    4.38701290592    9.20189741882    17.9583077436  # OT
+    1409     333     1     0.417    5.14396323319    9.78777969543    17.9583077436  # HT
+    1410     333     1     0.417    3.63006257866    9.78777969543    17.9583077436  # HT
+    1411     334    30    -0.834    1.92380774355    11.6651025812    17.9583077436  # OT
+    1412     334     1     0.417    2.68075807082    12.2509848578    17.9583077436  # HT
+    1413     334     1     0.417    1.16685741629    12.2509848578    17.9583077436  # HT
+    1414     335    30    -0.834    4.38701290592    11.6651025812    20.4215129059  # OT
+    1415     335     1     0.417    5.14396323319    12.2509848578    20.4215129059  # HT
+    1416     335     1     0.417    3.63006257866    12.2509848578    20.4215129059  # HT
+    1417     336    30    -0.834    4.38701290592    9.20189741882    22.8847180683  # OT
+    1418     336     1     0.417    5.14396323319    9.78777969543    22.8847180683  # HT
+    1419     336     1     0.417    3.63006257866    9.78777969543    22.8847180683  # HT
+    1420     337    30    -0.834    1.92380774355    11.6651025812    22.8847180683  # OT
+    1421     337     1     0.417    2.68075807082    12.2509848578    22.8847180683  # HT
+    1422     337     1     0.417    1.16685741629    12.2509848578    22.8847180683  # HT
+    1423     338    30    -0.834    4.38701290592    11.6651025812    25.3479232307  # OT
+    1424     338     1     0.417    5.14396323319    12.2509848578    25.3479232307  # HT
+    1425     338     1     0.417    3.63006257866    12.2509848578    25.3479232307  # HT
+    1426     339    30    -0.834    4.38701290592    9.20189741882     27.811128393  # OT
+    1427     339     1     0.417    5.14396323319    9.78777969543     27.811128393  # HT
+    1428     339     1     0.417    3.63006257866    9.78777969543     27.811128393  # HT
+    1429     340    30    -0.834    1.92380774355    9.20189741882    30.2743335554  # OT
+    1430     340     1     0.417    2.68075807082    9.78777969543    30.2743335554  # HT
+    1431     340     1     0.417    1.16685741629    9.78777969543    30.2743335554  # HT
+    1432     341    30    -0.834    4.38701290592    11.6651025812    30.2743335554  # OT
+    1433     341     1     0.417    5.14396323319    12.2509848578    30.2743335554  # HT
+    1434     341     1     0.417    3.63006257866    12.2509848578    30.2743335554  # HT
+    1435     342    30    -0.834    4.38701290592    9.20189741882    32.7375387178  # OT
+    1436     342     1     0.417    5.14396323319    9.78777969543    32.7375387178  # HT
+    1437     342     1     0.417    3.63006257866    9.78777969543    32.7375387178  # HT
+    1438     343    38         1    1.92380774355    11.6651025812    32.7375387178  # SOD
+    1439     344    30    -0.834    4.38701290592    16.5915129059   -4.21053871777  # OT
+    1440     344     1     0.417    5.14396323319    17.1773951825   -4.21053871777  # HT
+    1441     344     1     0.417    3.63006257866    17.1773951825   -4.21053871777  # HT
+    1442     345    30    -0.834    4.38701290592    14.1283077436    -1.7473335554  # OT
+    1443     345     1     0.417    5.14396323319    14.7141900202    -1.7473335554  # HT
+    1444     345     1     0.417    3.63006257866    14.7141900202    -1.7473335554  # HT
+    1445     346    30    -0.834    4.38701290592    16.5915129059   0.715871606972  # OT
+    1446     346     1     0.417    5.14396323319    17.1773951825   0.715871606972  # HT
+    1447     346     1     0.417    3.63006257866    17.1773951825   0.715871606972  # HT
+    1448     347    38         1    1.92380774355    16.5915129059    3.17907676934  # SOD
+    1449     348    30    -0.834    4.38701290592    16.5915129059    15.4951025812  # OT
+    1450     348     1     0.417    5.14396323319    17.1773951825    15.4951025812  # HT
+    1451     348     1     0.417    3.63006257866    17.1773951825    15.4951025812  # HT
+    1452     349    30    -0.834    4.38701290592    14.1283077436    17.9583077436  # OT
+    1453     349     1     0.417    5.14396323319    14.7141900202    17.9583077436  # HT
+    1454     349     1     0.417    3.63006257866    14.7141900202    17.9583077436  # HT
+    1455     350    30    -0.834    1.92380774355    16.5915129059    17.9583077436  # OT
+    1456     350     1     0.417    2.68075807082    17.1773951825    17.9583077436  # HT
+    1457     350     1     0.417    1.16685741629    17.1773951825    17.9583077436  # HT
+    1458     351    30    -0.834    1.92380774355    14.1283077436    20.4215129059  # OT
+    1459     351     1     0.417    2.68075807082    14.7141900202    20.4215129059  # HT
+    1460     351     1     0.417    1.16685741629    14.7141900202    20.4215129059  # HT
+    1461     352    30    -0.834    4.38701290592    16.5915129059    20.4215129059  # OT
+    1462     352     1     0.417    5.14396323319    17.1773951825    20.4215129059  # HT
+    1463     352     1     0.417    3.63006257866    17.1773951825    20.4215129059  # HT
+    1464     353    30    -0.834    4.38701290592    14.1283077436    22.8847180683  # OT
+    1465     353     1     0.417    5.14396323319    14.7141900202    22.8847180683  # HT
+    1466     353     1     0.417    3.63006257866    14.7141900202    22.8847180683  # HT
+    1467     354    30    -0.834    1.92380774355    16.5915129059    22.8847180683  # OT
+    1468     354     1     0.417    2.68075807082    17.1773951825    22.8847180683  # HT
+    1469     354     1     0.417    1.16685741629    17.1773951825    22.8847180683  # HT
+    1470     355    30    -0.834    4.38701290592    16.5915129059    25.3479232307  # OT
+    1471     355     1     0.417    5.14396323319    17.1773951825    25.3479232307  # HT
+    1472     355     1     0.417    3.63006257866    17.1773951825    25.3479232307  # HT
+    1473     356    30    -0.834    4.38701290592    14.1283077436     27.811128393  # OT
+    1474     356     1     0.417    5.14396323319    14.7141900202     27.811128393  # HT
+    1475     356     1     0.417    3.63006257866    14.7141900202     27.811128393  # HT
+    1476     357    30    -0.834    1.92380774355    16.5915129059     27.811128393  # OT
+    1477     357     1     0.417    2.68075807082    17.1773951825     27.811128393  # HT
+    1478     357     1     0.417    1.16685741629    17.1773951825     27.811128393  # HT
+    1479     358    30    -0.834    1.92380774355    14.1283077436    30.2743335554  # OT
+    1480     358     1     0.417    2.68075807082    14.7141900202    30.2743335554  # HT
+    1481     358     1     0.417    1.16685741629    14.7141900202    30.2743335554  # HT
+    1482     359    30    -0.834    4.38701290592    16.5915129059    30.2743335554  # OT
+    1483     359     1     0.417    5.14396323319    17.1773951825    30.2743335554  # HT
+    1484     359     1     0.417    3.63006257866    17.1773951825    30.2743335554  # HT
+    1485     360    30    -0.834    4.38701290592    14.1283077436    32.7375387178  # OT
+    1486     360     1     0.417    5.14396323319    14.7141900202    32.7375387178  # HT
+    1487     360     1     0.417    3.63006257866    14.7141900202    32.7375387178  # HT
+    1488     361    30    -0.834    1.92380774355    16.5915129059    32.7375387178  # OT
+    1489     361     1     0.417    2.68075807082    17.1773951825    32.7375387178  # HT
+    1490     361     1     0.417    1.16685741629    17.1773951825    32.7375387178  # HT
+    1491     362    30    -0.834    4.38701290592    21.5179232307   -4.21053871777  # OT
+    1492     362     1     0.417    5.14396323319    22.1038055073   -4.21053871777  # HT
+    1493     362     1     0.417    3.63006257866    22.1038055073   -4.21053871777  # HT
+    1494     363    30    -0.834    4.38701290592    19.0547180683    -1.7473335554  # OT
+    1495     363     1     0.417    5.14396323319    19.6406003449    -1.7473335554  # HT
+    1496     363     1     0.417    3.63006257866    19.6406003449    -1.7473335554  # HT
+    1497     364    30    -0.834    1.92380774355    21.5179232307    -1.7473335554  # OT
+    1498     364     1     0.417    2.68075807082    22.1038055073    -1.7473335554  # HT
+    1499     364     1     0.417    1.16685741629    22.1038055073    -1.7473335554  # HT
+    1500     365    30    -0.834    1.92380774355    19.0547180683   0.715871606972  # OT
+    1501     365     1     0.417    2.68075807082    19.6406003449   0.715871606972  # HT
+    1502     365     1     0.417    1.16685741629    19.6406003449   0.715871606972  # HT
+    1503     366    30    -0.834    4.38701290592    21.5179232307   0.715871606972  # OT
+    1504     366     1     0.417    5.14396323319    22.1038055073   0.715871606972  # HT
+    1505     366     1     0.417    3.63006257866    22.1038055073   0.715871606972  # HT
+    1506     367    30    -0.834    4.38701290592    19.0547180683    3.17907676934  # OT
+    1507     367     1     0.417    5.14396323319    19.6406003449    3.17907676934  # HT
+    1508     367     1     0.417    3.63006257866    19.6406003449    3.17907676934  # HT
+    1509     368    30    -0.834    1.92380774355    21.5179232307    3.17907676934  # OT
+    1510     368     1     0.417    2.68075807082    22.1038055073    3.17907676934  # HT
+    1511     368     1     0.417    1.16685741629    22.1038055073    3.17907676934  # HT
+    1512     369    30    -0.834    4.38701290592    21.5179232307    5.64228193171  # OT
+    1513     369     1     0.417    5.14396323319    22.1038055073    5.64228193171  # HT
+    1514     369     1     0.417    3.63006257866    22.1038055073    5.64228193171  # HT
+    1515     370    30    -0.834    4.38701290592    21.5179232307    10.5686922564  # OT
+    1516     370     1     0.417    5.14396323319    22.1038055073    10.5686922564  # HT
+    1517     370     1     0.417    3.63006257866    22.1038055073    10.5686922564  # HT
+    1518     371    30    -0.834    4.38701290592    19.0547180683    13.0318974188  # OT
+    1519     371     1     0.417    5.14396323319    19.6406003449    13.0318974188  # HT
+    1520     371     1     0.417    3.63006257866    19.6406003449    13.0318974188  # HT
+    1521     372    30    -0.834    1.92380774355    19.0547180683    15.4951025812  # OT
+    1522     372     1     0.417    2.68075807082    19.6406003449    15.4951025812  # HT
+    1523     372     1     0.417    1.16685741629    19.6406003449    15.4951025812  # HT
+    1524     373    30    -0.834    4.38701290592    21.5179232307    15.4951025812  # OT
+    1525     373     1     0.417    5.14396323319    22.1038055073    15.4951025812  # HT
+    1526     373     1     0.417    3.63006257866    22.1038055073    15.4951025812  # HT
+    1527     374    30    -0.834    4.38701290592    19.0547180683    17.9583077436  # OT
+    1528     374     1     0.417    5.14396323319    19.6406003449    17.9583077436  # HT
+    1529     374     1     0.417    3.63006257866    19.6406003449    17.9583077436  # HT
+    1530     375    30    -0.834    1.92380774355    21.5179232307    17.9583077436  # OT
+    1531     375     1     0.417    2.68075807082    22.1038055073    17.9583077436  # HT
+    1532     375     1     0.417    1.16685741629    22.1038055073    17.9583077436  # HT
+    1533     376    30    -0.834    1.92380774355    19.0547180683    20.4215129059  # OT
+    1534     376     1     0.417    2.68075807082    19.6406003449    20.4215129059  # HT
+    1535     376     1     0.417    1.16685741629    19.6406003449    20.4215129059  # HT
+    1536     377    30    -0.834    4.38701290592    21.5179232307    20.4215129059  # OT
+    1537     377     1     0.417    5.14396323319    22.1038055073    20.4215129059  # HT
+    1538     377     1     0.417    3.63006257866    22.1038055073    20.4215129059  # HT
+    1539     378    30    -0.834    4.38701290592    19.0547180683    22.8847180683  # OT
+    1540     378     1     0.417    5.14396323319    19.6406003449    22.8847180683  # HT
+    1541     378     1     0.417    3.63006257866    19.6406003449    22.8847180683  # HT
+    1542     379    30    -0.834    1.92380774355    21.5179232307    22.8847180683  # OT
+    1543     379     1     0.417    2.68075807082    22.1038055073    22.8847180683  # HT
+    1544     379     1     0.417    1.16685741629    22.1038055073    22.8847180683  # HT
+    1545     380    30    -0.834    1.92380774355    19.0547180683    25.3479232307  # OT
+    1546     380     1     0.417    2.68075807082    19.6406003449    25.3479232307  # HT
+    1547     380     1     0.417    1.16685741629    19.6406003449    25.3479232307  # HT
+    1548     381    30    -0.834    4.38701290592    21.5179232307    25.3479232307  # OT
+    1549     381     1     0.417    5.14396323319    22.1038055073    25.3479232307  # HT
+    1550     381     1     0.417    3.63006257866    22.1038055073    25.3479232307  # HT
+    1551     382    30    -0.834    4.38701290592    19.0547180683     27.811128393  # OT
+    1552     382     1     0.417    5.14396323319    19.6406003449     27.811128393  # HT
+    1553     382     1     0.417    3.63006257866    19.6406003449     27.811128393  # HT
+    1554     383    30    -0.834    1.92380774355    21.5179232307     27.811128393  # OT
+    1555     383     1     0.417    2.68075807082    22.1038055073     27.811128393  # HT
+    1556     383     1     0.417    1.16685741629    22.1038055073     27.811128393  # HT
+    1557     384    30    -0.834    1.92380774355    19.0547180683    30.2743335554  # OT
+    1558     384     1     0.417    2.68075807082    19.6406003449    30.2743335554  # HT
+    1559     384     1     0.417    1.16685741629    19.6406003449    30.2743335554  # HT
+    1560     385    30    -0.834    4.38701290592    21.5179232307    30.2743335554  # OT
+    1561     385     1     0.417    5.14396323319    22.1038055073    30.2743335554  # HT
+    1562     385     1     0.417    3.63006257866    22.1038055073    30.2743335554  # HT
+    1563     386    30    -0.834    4.38701290592    19.0547180683    32.7375387178  # OT
+    1564     386     1     0.417    5.14396323319    19.6406003449    32.7375387178  # HT
+    1565     386     1     0.417    3.63006257866    19.6406003449    32.7375387178  # HT
+    1566     387    30    -0.834    1.92380774355    21.5179232307    32.7375387178  # OT
+    1567     387     1     0.417    2.68075807082    22.1038055073    32.7375387178  # HT
+    1568     387     1     0.417    1.16685741629    22.1038055073    32.7375387178  # HT
+    1569     388    30    -0.834    6.85021806829  -0.650923230659   -4.21053871777  # OT
+    1570     388     1     0.417    7.60716839555 -0.0650409540408   -4.21053871777  # HT
+    1571     388     1     0.417    6.09326774103 -0.0650409540408   -4.21053871777  # HT
+    1572     389    30    -0.834    9.31342323066    1.81228193171   -4.21053871777  # OT
+    1573     389     1     0.417    10.0703735579    2.39816420833   -4.21053871777  # HT
+    1574     389     1     0.417     8.5564729034    2.39816420833   -4.21053871777  # HT
+    1575     390    30    -0.834    9.31342323066  -0.650923230659    -1.7473335554  # OT
+    1576     390     1     0.417    10.0703735579 -0.0650409540408    -1.7473335554  # HT
+    1577     390     1     0.417     8.5564729034 -0.0650409540408    -1.7473335554  # HT
+    1578     391    30    -0.834    9.31342323066    1.81228193171   0.715871606972  # OT
+    1579     391     1     0.417    10.0703735579    2.39816420833   0.715871606972  # HT
+    1580     391     1     0.417     8.5564729034    2.39816420833   0.715871606972  # HT
+    1581     392    30    -0.834    9.31342323066  -0.650923230659    3.17907676934  # OT
+    1582     392     1     0.417    10.0703735579 -0.0650409540408    3.17907676934  # HT
+    1583     392     1     0.417     8.5564729034 -0.0650409540408    3.17907676934  # HT
+    1584     393    30    -0.834    6.85021806829  -0.650923230659    5.64228193171  # OT
+    1585     393     1     0.417    7.60716839555 -0.0650409540408    5.64228193171  # HT
+    1586     393     1     0.417    6.09326774103 -0.0650409540408    5.64228193171  # HT
     1587     394    30    -0.834    9.31342323066    1.81228193171    5.64228193171  # OT
     1588     394     1     0.417    10.0703735579    2.39816420833    5.64228193171  # HT
     1589     394     1     0.417     8.5564729034    2.39816420833    5.64228193171  # HT
@@ -1751,79 +1751,79 @@ Atoms # full
     1647     414    30    -0.834    9.31342323066    1.81228193171    30.2743335554  # OT
     1648     414     1     0.417    10.0703735579    2.39816420833    30.2743335554  # HT
     1649     414     1     0.417     8.5564729034    2.39816420833    30.2743335554  # HT
-    1650     415    38         1    9.31342323066  -0.650923230659    32.7375387178  # SOD
-    1651     416    30    -0.834    6.85021806829    1.81228193171    32.7375387178  # OT
-    1652     416     1     0.417    7.60716839555    2.39816420833    32.7375387178  # HT
-    1653     416     1     0.417    6.09326774103    2.39816420833    32.7375387178  # HT
-    1654     417    30    -0.834    9.31342323066    6.73869225645   -4.21053871777  # OT
-    1655     417     1     0.417    10.0703735579    7.32457453307   -4.21053871777  # HT
-    1656     417     1     0.417     8.5564729034    7.32457453307   -4.21053871777  # HT
-    1657     418    30    -0.834    9.31342323066    6.73869225645    5.64228193171  # OT
-    1658     418     1     0.417    10.0703735579    7.32457453307    5.64228193171  # HT
-    1659     418     1     0.417     8.5564729034    7.32457453307    5.64228193171  # HT
-    1660     419    30    -0.834    9.31342323066    4.27548709408    8.10548709408  # OT
-    1661     419     1     0.417    10.0703735579     4.8613693707    8.10548709408  # HT
-    1662     419     1     0.417     8.5564729034     4.8613693707    8.10548709408  # HT
-    1663     420    30    -0.834    6.85021806829    6.73869225645    8.10548709408  # OT
-    1664     420     1     0.417    7.60716839555    7.32457453307    8.10548709408  # HT
-    1665     420     1     0.417    6.09326774103    7.32457453307    8.10548709408  # HT
-    1666     421    30    -0.834    6.85021806829    4.27548709408    10.5686922564  # OT
-    1667     421     1     0.417    7.60716839555     4.8613693707    10.5686922564  # HT
-    1668     421     1     0.417    6.09326774103     4.8613693707    10.5686922564  # HT
-    1669     422    30    -0.834    9.31342323066    6.73869225645    10.5686922564  # OT
-    1670     422     1     0.417    10.0703735579    7.32457453307    10.5686922564  # HT
-    1671     422     1     0.417     8.5564729034    7.32457453307    10.5686922564  # HT
-    1672     423    30    -0.834    9.31342323066    4.27548709408    13.0318974188  # OT
-    1673     423     1     0.417    10.0703735579     4.8613693707    13.0318974188  # HT
-    1674     423     1     0.417     8.5564729034     4.8613693707    13.0318974188  # HT
-    1675     424    30    -0.834    6.85021806829    6.73869225645    13.0318974188  # OT
-    1676     424     1     0.417    7.60716839555    7.32457453307    13.0318974188  # HT
-    1677     424     1     0.417    6.09326774103    7.32457453307    13.0318974188  # HT
-    1678     425    30    -0.834    6.85021806829    4.27548709408    15.4951025812  # OT
-    1679     425     1     0.417    7.60716839555     4.8613693707    15.4951025812  # HT
-    1680     425     1     0.417    6.09326774103     4.8613693707    15.4951025812  # HT
-    1681     426    30    -0.834    9.31342323066    6.73869225645    15.4951025812  # OT
-    1682     426     1     0.417    10.0703735579    7.32457453307    15.4951025812  # HT
-    1683     426     1     0.417     8.5564729034    7.32457453307    15.4951025812  # HT
-    1684     427    30    -0.834    9.31342323066    4.27548709408    17.9583077436  # OT
-    1685     427     1     0.417    10.0703735579     4.8613693707    17.9583077436  # HT
-    1686     427     1     0.417     8.5564729034     4.8613693707    17.9583077436  # HT
-    1687     428    30    -0.834    6.85021806829    6.73869225645    17.9583077436  # OT
-    1688     428     1     0.417    7.60716839555    7.32457453307    17.9583077436  # HT
-    1689     428     1     0.417    6.09326774103    7.32457453307    17.9583077436  # HT
-    1690     429    30    -0.834    6.85021806829    4.27548709408    20.4215129059  # OT
-    1691     429     1     0.417    7.60716839555     4.8613693707    20.4215129059  # HT
-    1692     429     1     0.417    6.09326774103     4.8613693707    20.4215129059  # HT
-    1693     430    30    -0.834    9.31342323066    6.73869225645    20.4215129059  # OT
-    1694     430     1     0.417    10.0703735579    7.32457453307    20.4215129059  # HT
-    1695     430     1     0.417     8.5564729034    7.32457453307    20.4215129059  # HT
-    1696     431    30    -0.834    9.31342323066    4.27548709408    22.8847180683  # OT
-    1697     431     1     0.417    10.0703735579     4.8613693707    22.8847180683  # HT
-    1698     431     1     0.417     8.5564729034     4.8613693707    22.8847180683  # HT
-    1699     432    30    -0.834    6.85021806829    6.73869225645    22.8847180683  # OT
-    1700     432     1     0.417    7.60716839555    7.32457453307    22.8847180683  # HT
-    1701     432     1     0.417    6.09326774103    7.32457453307    22.8847180683  # HT
-    1702     433    30    -0.834    6.85021806829    4.27548709408    25.3479232307  # OT
-    1703     433     1     0.417    7.60716839555     4.8613693707    25.3479232307  # HT
-    1704     433     1     0.417    6.09326774103     4.8613693707    25.3479232307  # HT
-    1705     434    30    -0.834    9.31342323066    6.73869225645    25.3479232307  # OT
-    1706     434     1     0.417    10.0703735579    7.32457453307    25.3479232307  # HT
-    1707     434     1     0.417     8.5564729034    7.32457453307    25.3479232307  # HT
-    1708     435    30    -0.834    9.31342323066    4.27548709408     27.811128393  # OT
-    1709     435     1     0.417    10.0703735579     4.8613693707     27.811128393  # HT
-    1710     435     1     0.417     8.5564729034     4.8613693707     27.811128393  # HT
-    1711     436    30    -0.834    6.85021806829    6.73869225645     27.811128393  # OT
-    1712     436     1     0.417    7.60716839555    7.32457453307     27.811128393  # HT
-    1713     436     1     0.417    6.09326774103    7.32457453307     27.811128393  # HT
-    1714     437    30    -0.834    6.85021806829    4.27548709408    30.2743335554  # OT
-    1715     437     1     0.417    7.60716839555     4.8613693707    30.2743335554  # HT
-    1716     437     1     0.417    6.09326774103     4.8613693707    30.2743335554  # HT
-    1717     438    30    -0.834    9.31342323066    6.73869225645    30.2743335554  # OT
-    1718     438     1     0.417    10.0703735579    7.32457453307    30.2743335554  # HT
-    1719     438     1     0.417     8.5564729034    7.32457453307    30.2743335554  # HT
-    1720     439    30    -0.834    9.31342323066    4.27548709408    32.7375387178  # OT
-    1721     439     1     0.417    10.0703735579     4.8613693707    32.7375387178  # HT
-    1722     439     1     0.417     8.5564729034     4.8613693707    32.7375387178  # HT
+    1650     415    30    -0.834    9.31342323066  -0.650923230659    32.7375387178  # OT
+    1651     415     1     0.417    10.0703735579 -0.0650409540408    32.7375387178  # HT
+    1652     415     1     0.417     8.5564729034 -0.0650409540408    32.7375387178  # HT
+    1653     416    30    -0.834    6.85021806829    1.81228193171    32.7375387178  # OT
+    1654     416     1     0.417    7.60716839555    2.39816420833    32.7375387178  # HT
+    1655     416     1     0.417    6.09326774103    2.39816420833    32.7375387178  # HT
+    1656     417    30    -0.834    9.31342323066    6.73869225645   -4.21053871777  # OT
+    1657     417     1     0.417    10.0703735579    7.32457453307   -4.21053871777  # HT
+    1658     417     1     0.417     8.5564729034    7.32457453307   -4.21053871777  # HT
+    1659     418    30    -0.834    9.31342323066    6.73869225645    5.64228193171  # OT
+    1660     418     1     0.417    10.0703735579    7.32457453307    5.64228193171  # HT
+    1661     418     1     0.417     8.5564729034    7.32457453307    5.64228193171  # HT
+    1662     419    30    -0.834    9.31342323066    4.27548709408    8.10548709408  # OT
+    1663     419     1     0.417    10.0703735579     4.8613693707    8.10548709408  # HT
+    1664     419     1     0.417     8.5564729034     4.8613693707    8.10548709408  # HT
+    1665     420    30    -0.834    6.85021806829    6.73869225645    8.10548709408  # OT
+    1666     420     1     0.417    7.60716839555    7.32457453307    8.10548709408  # HT
+    1667     420     1     0.417    6.09326774103    7.32457453307    8.10548709408  # HT
+    1668     421    30    -0.834    6.85021806829    4.27548709408    10.5686922564  # OT
+    1669     421     1     0.417    7.60716839555     4.8613693707    10.5686922564  # HT
+    1670     421     1     0.417    6.09326774103     4.8613693707    10.5686922564  # HT
+    1671     422    30    -0.834    9.31342323066    6.73869225645    10.5686922564  # OT
+    1672     422     1     0.417    10.0703735579    7.32457453307    10.5686922564  # HT
+    1673     422     1     0.417     8.5564729034    7.32457453307    10.5686922564  # HT
+    1674     423    30    -0.834    9.31342323066    4.27548709408    13.0318974188  # OT
+    1675     423     1     0.417    10.0703735579     4.8613693707    13.0318974188  # HT
+    1676     423     1     0.417     8.5564729034     4.8613693707    13.0318974188  # HT
+    1677     424    30    -0.834    6.85021806829    6.73869225645    13.0318974188  # OT
+    1678     424     1     0.417    7.60716839555    7.32457453307    13.0318974188  # HT
+    1679     424     1     0.417    6.09326774103    7.32457453307    13.0318974188  # HT
+    1680     425    30    -0.834    6.85021806829    4.27548709408    15.4951025812  # OT
+    1681     425     1     0.417    7.60716839555     4.8613693707    15.4951025812  # HT
+    1682     425     1     0.417    6.09326774103     4.8613693707    15.4951025812  # HT
+    1683     426    30    -0.834    9.31342323066    6.73869225645    15.4951025812  # OT
+    1684     426     1     0.417    10.0703735579    7.32457453307    15.4951025812  # HT
+    1685     426     1     0.417     8.5564729034    7.32457453307    15.4951025812  # HT
+    1686     427    30    -0.834    9.31342323066    4.27548709408    17.9583077436  # OT
+    1687     427     1     0.417    10.0703735579     4.8613693707    17.9583077436  # HT
+    1688     427     1     0.417     8.5564729034     4.8613693707    17.9583077436  # HT
+    1689     428    30    -0.834    6.85021806829    6.73869225645    17.9583077436  # OT
+    1690     428     1     0.417    7.60716839555    7.32457453307    17.9583077436  # HT
+    1691     428     1     0.417    6.09326774103    7.32457453307    17.9583077436  # HT
+    1692     429    30    -0.834    6.85021806829    4.27548709408    20.4215129059  # OT
+    1693     429     1     0.417    7.60716839555     4.8613693707    20.4215129059  # HT
+    1694     429     1     0.417    6.09326774103     4.8613693707    20.4215129059  # HT
+    1695     430    30    -0.834    9.31342323066    6.73869225645    20.4215129059  # OT
+    1696     430     1     0.417    10.0703735579    7.32457453307    20.4215129059  # HT
+    1697     430     1     0.417     8.5564729034    7.32457453307    20.4215129059  # HT
+    1698     431    30    -0.834    9.31342323066    4.27548709408    22.8847180683  # OT
+    1699     431     1     0.417    10.0703735579     4.8613693707    22.8847180683  # HT
+    1700     431     1     0.417     8.5564729034     4.8613693707    22.8847180683  # HT
+    1701     432    30    -0.834    6.85021806829    6.73869225645    22.8847180683  # OT
+    1702     432     1     0.417    7.60716839555    7.32457453307    22.8847180683  # HT
+    1703     432     1     0.417    6.09326774103    7.32457453307    22.8847180683  # HT
+    1704     433    30    -0.834    6.85021806829    4.27548709408    25.3479232307  # OT
+    1705     433     1     0.417    7.60716839555     4.8613693707    25.3479232307  # HT
+    1706     433     1     0.417    6.09326774103     4.8613693707    25.3479232307  # HT
+    1707     434    30    -0.834    9.31342323066    6.73869225645    25.3479232307  # OT
+    1708     434     1     0.417    10.0703735579    7.32457453307    25.3479232307  # HT
+    1709     434     1     0.417     8.5564729034    7.32457453307    25.3479232307  # HT
+    1710     435    30    -0.834    9.31342323066    4.27548709408     27.811128393  # OT
+    1711     435     1     0.417    10.0703735579     4.8613693707     27.811128393  # HT
+    1712     435     1     0.417     8.5564729034     4.8613693707     27.811128393  # HT
+    1713     436    30    -0.834    6.85021806829    6.73869225645     27.811128393  # OT
+    1714     436     1     0.417    7.60716839555    7.32457453307     27.811128393  # HT
+    1715     436     1     0.417    6.09326774103    7.32457453307     27.811128393  # HT
+    1716     437    30    -0.834    6.85021806829    4.27548709408    30.2743335554  # OT
+    1717     437     1     0.417    7.60716839555     4.8613693707    30.2743335554  # HT
+    1718     437     1     0.417    6.09326774103     4.8613693707    30.2743335554  # HT
+    1719     438    30    -0.834    9.31342323066    6.73869225645    30.2743335554  # OT
+    1720     438     1     0.417    10.0703735579    7.32457453307    30.2743335554  # HT
+    1721     438     1     0.417     8.5564729034    7.32457453307    30.2743335554  # HT
+    1722     439    38         1    9.31342323066    4.27548709408    32.7375387178  # SOD
     1723     440    30    -0.834    6.85021806829    6.73869225645    32.7375387178  # OT
     1724     440     1     0.417    7.60716839555    7.32457453307    32.7375387178  # HT
     1725     440     1     0.417    6.09326774103    7.32457453307    32.7375387178  # HT
@@ -1989,62 +1989,62 @@ Atoms # full
     1885     494    30    -0.834    9.31342323066    21.5179232307   -4.21053871777  # OT
     1886     494     1     0.417    10.0703735579    22.1038055073   -4.21053871777  # HT
     1887     494     1     0.417     8.5564729034    22.1038055073   -4.21053871777  # HT
-    1888     495    30    -0.834    9.31342323066    19.0547180683    -1.7473335554  # OT
-    1889     495     1     0.417    10.0703735579    19.6406003449    -1.7473335554  # HT
-    1890     495     1     0.417     8.5564729034    19.6406003449    -1.7473335554  # HT
-    1891     496    30    -0.834    6.85021806829    21.5179232307    -1.7473335554  # OT
-    1892     496     1     0.417    7.60716839555    22.1038055073    -1.7473335554  # HT
-    1893     496     1     0.417    6.09326774103    22.1038055073    -1.7473335554  # HT
-    1894     497    30    -0.834    6.85021806829    19.0547180683   0.715871606972  # OT
-    1895     497     1     0.417    7.60716839555    19.6406003449   0.715871606972  # HT
-    1896     497     1     0.417    6.09326774103    19.6406003449   0.715871606972  # HT
-    1897     498    30    -0.834    9.31342323066    21.5179232307   0.715871606972  # OT
-    1898     498     1     0.417    10.0703735579    22.1038055073   0.715871606972  # HT
-    1899     498     1     0.417     8.5564729034    22.1038055073   0.715871606972  # HT
-    1900     499    30    -0.834    9.31342323066    19.0547180683    3.17907676934  # OT
-    1901     499     1     0.417    10.0703735579    19.6406003449    3.17907676934  # HT
-    1902     499     1     0.417     8.5564729034    19.6406003449    3.17907676934  # HT
-    1903     500    30    -0.834    6.85021806829    21.5179232307    3.17907676934  # OT
-    1904     500     1     0.417    7.60716839555    22.1038055073    3.17907676934  # HT
-    1905     500     1     0.417    6.09326774103    22.1038055073    3.17907676934  # HT
-    1906     501    30    -0.834    9.31342323066    21.5179232307    5.64228193171  # OT
-    1907     501     1     0.417    10.0703735579    22.1038055073    5.64228193171  # HT
-    1908     501     1     0.417     8.5564729034    22.1038055073    5.64228193171  # HT
-    1909     502    30    -0.834    9.31342323066    19.0547180683    8.10548709408  # OT
-    1910     502     1     0.417    10.0703735579    19.6406003449    8.10548709408  # HT
-    1911     502     1     0.417     8.5564729034    19.6406003449    8.10548709408  # HT
-    1912     503    38         1    6.85021806829    21.5179232307    8.10548709408  # SOD
-    1913     504    30    -0.834    6.85021806829    19.0547180683    10.5686922564  # OT
-    1914     504     1     0.417    7.60716839555    19.6406003449    10.5686922564  # HT
-    1915     504     1     0.417    6.09326774103    19.6406003449    10.5686922564  # HT
-    1916     505    30    -0.834    9.31342323066    21.5179232307    10.5686922564  # OT
-    1917     505     1     0.417    10.0703735579    22.1038055073    10.5686922564  # HT
-    1918     505     1     0.417     8.5564729034    22.1038055073    10.5686922564  # HT
-    1919     506    30    -0.834    9.31342323066    19.0547180683    13.0318974188  # OT
-    1920     506     1     0.417    10.0703735579    19.6406003449    13.0318974188  # HT
-    1921     506     1     0.417     8.5564729034    19.6406003449    13.0318974188  # HT
-    1922     507    30    -0.834    6.85021806829    21.5179232307    13.0318974188  # OT
-    1923     507     1     0.417    7.60716839555    22.1038055073    13.0318974188  # HT
-    1924     507     1     0.417    6.09326774103    22.1038055073    13.0318974188  # HT
-    1925     508    30    -0.834    6.85021806829    19.0547180683    15.4951025812  # OT
-    1926     508     1     0.417    7.60716839555    19.6406003449    15.4951025812  # HT
-    1927     508     1     0.417    6.09326774103    19.6406003449    15.4951025812  # HT
-    1928     509    30    -0.834    9.31342323066    21.5179232307    15.4951025812  # OT
-    1929     509     1     0.417    10.0703735579    22.1038055073    15.4951025812  # HT
-    1930     509     1     0.417     8.5564729034    22.1038055073    15.4951025812  # HT
-    1931     510    30    -0.834    9.31342323066    19.0547180683    17.9583077436  # OT
-    1932     510     1     0.417    10.0703735579    19.6406003449    17.9583077436  # HT
-    1933     510     1     0.417     8.5564729034    19.6406003449    17.9583077436  # HT
-    1934     511    30    -0.834    6.85021806829    21.5179232307    17.9583077436  # OT
-    1935     511     1     0.417    7.60716839555    22.1038055073    17.9583077436  # HT
-    1936     511     1     0.417    6.09326774103    22.1038055073    17.9583077436  # HT
-    1937     512    30    -0.834    6.85021806829    19.0547180683    20.4215129059  # OT
-    1938     512     1     0.417    7.60716839555    19.6406003449    20.4215129059  # HT
-    1939     512     1     0.417    6.09326774103    19.6406003449    20.4215129059  # HT
-    1940     513    30    -0.834    9.31342323066    21.5179232307    20.4215129059  # OT
-    1941     513     1     0.417    10.0703735579    22.1038055073    20.4215129059  # HT
-    1942     513     1     0.417     8.5564729034    22.1038055073    20.4215129059  # HT
-    1943     514    38         1    9.31342323066    19.0547180683    22.8847180683  # SOD
+    1888     495    38         1    9.31342323066    19.0547180683    -1.7473335554  # SOD
+    1889     496    30    -0.834    6.85021806829    21.5179232307    -1.7473335554  # OT
+    1890     496     1     0.417    7.60716839555    22.1038055073    -1.7473335554  # HT
+    1891     496     1     0.417    6.09326774103    22.1038055073    -1.7473335554  # HT
+    1892     497    30    -0.834    6.85021806829    19.0547180683   0.715871606972  # OT
+    1893     497     1     0.417    7.60716839555    19.6406003449   0.715871606972  # HT
+    1894     497     1     0.417    6.09326774103    19.6406003449   0.715871606972  # HT
+    1895     498    38         1    9.31342323066    21.5179232307   0.715871606972  # SOD
+    1896     499    30    -0.834    9.31342323066    19.0547180683    3.17907676934  # OT
+    1897     499     1     0.417    10.0703735579    19.6406003449    3.17907676934  # HT
+    1898     499     1     0.417     8.5564729034    19.6406003449    3.17907676934  # HT
+    1899     500    30    -0.834    6.85021806829    21.5179232307    3.17907676934  # OT
+    1900     500     1     0.417    7.60716839555    22.1038055073    3.17907676934  # HT
+    1901     500     1     0.417    6.09326774103    22.1038055073    3.17907676934  # HT
+    1902     501    30    -0.834    9.31342323066    21.5179232307    5.64228193171  # OT
+    1903     501     1     0.417    10.0703735579    22.1038055073    5.64228193171  # HT
+    1904     501     1     0.417     8.5564729034    22.1038055073    5.64228193171  # HT
+    1905     502    30    -0.834    9.31342323066    19.0547180683    8.10548709408  # OT
+    1906     502     1     0.417    10.0703735579    19.6406003449    8.10548709408  # HT
+    1907     502     1     0.417     8.5564729034    19.6406003449    8.10548709408  # HT
+    1908     503    30    -0.834    6.85021806829    21.5179232307    8.10548709408  # OT
+    1909     503     1     0.417    7.60716839555    22.1038055073    8.10548709408  # HT
+    1910     503     1     0.417    6.09326774103    22.1038055073    8.10548709408  # HT
+    1911     504    30    -0.834    6.85021806829    19.0547180683    10.5686922564  # OT
+    1912     504     1     0.417    7.60716839555    19.6406003449    10.5686922564  # HT
+    1913     504     1     0.417    6.09326774103    19.6406003449    10.5686922564  # HT
+    1914     505    30    -0.834    9.31342323066    21.5179232307    10.5686922564  # OT
+    1915     505     1     0.417    10.0703735579    22.1038055073    10.5686922564  # HT
+    1916     505     1     0.417     8.5564729034    22.1038055073    10.5686922564  # HT
+    1917     506    30    -0.834    9.31342323066    19.0547180683    13.0318974188  # OT
+    1918     506     1     0.417    10.0703735579    19.6406003449    13.0318974188  # HT
+    1919     506     1     0.417     8.5564729034    19.6406003449    13.0318974188  # HT
+    1920     507    30    -0.834    6.85021806829    21.5179232307    13.0318974188  # OT
+    1921     507     1     0.417    7.60716839555    22.1038055073    13.0318974188  # HT
+    1922     507     1     0.417    6.09326774103    22.1038055073    13.0318974188  # HT
+    1923     508    30    -0.834    6.85021806829    19.0547180683    15.4951025812  # OT
+    1924     508     1     0.417    7.60716839555    19.6406003449    15.4951025812  # HT
+    1925     508     1     0.417    6.09326774103    19.6406003449    15.4951025812  # HT
+    1926     509    30    -0.834    9.31342323066    21.5179232307    15.4951025812  # OT
+    1927     509     1     0.417    10.0703735579    22.1038055073    15.4951025812  # HT
+    1928     509     1     0.417     8.5564729034    22.1038055073    15.4951025812  # HT
+    1929     510    30    -0.834    9.31342323066    19.0547180683    17.9583077436  # OT
+    1930     510     1     0.417    10.0703735579    19.6406003449    17.9583077436  # HT
+    1931     510     1     0.417     8.5564729034    19.6406003449    17.9583077436  # HT
+    1932     511    30    -0.834    6.85021806829    21.5179232307    17.9583077436  # OT
+    1933     511     1     0.417    7.60716839555    22.1038055073    17.9583077436  # HT
+    1934     511     1     0.417    6.09326774103    22.1038055073    17.9583077436  # HT
+    1935     512    30    -0.834    6.85021806829    19.0547180683    20.4215129059  # OT
+    1936     512     1     0.417    7.60716839555    19.6406003449    20.4215129059  # HT
+    1937     512     1     0.417    6.09326774103    19.6406003449    20.4215129059  # HT
+    1938     513    30    -0.834    9.31342323066    21.5179232307    20.4215129059  # OT
+    1939     513     1     0.417    10.0703735579    22.1038055073    20.4215129059  # HT
+    1940     513     1     0.417     8.5564729034    22.1038055073    20.4215129059  # HT
+    1941     514    30    -0.834    9.31342323066    19.0547180683    22.8847180683  # OT
+    1942     514     1     0.417    10.0703735579    19.6406003449    22.8847180683  # HT
+    1943     514     1     0.417     8.5564729034    19.6406003449    22.8847180683  # HT
     1944     515    30    -0.834    6.85021806829    21.5179232307    22.8847180683  # OT
     1945     515     1     0.417    7.60716839555    22.1038055073    22.8847180683  # HT
     1946     515     1     0.417    6.09326774103    22.1038055073    22.8847180683  # HT
@@ -2057,13 +2057,13 @@ Atoms # full
     1953     518    30    -0.834    9.31342323066    19.0547180683     27.811128393  # OT
     1954     518     1     0.417    10.0703735579    19.6406003449     27.811128393  # HT
     1955     518     1     0.417     8.5564729034    19.6406003449     27.811128393  # HT
-    1956     519    38         1    6.85021806829    21.5179232307     27.811128393  # SOD
-    1957     520    30    -0.834    6.85021806829    19.0547180683    30.2743335554  # OT
-    1958     520     1     0.417    7.60716839555    19.6406003449    30.2743335554  # HT
-    1959     520     1     0.417    6.09326774103    19.6406003449    30.2743335554  # HT
-    1960     521    30    -0.834    9.31342323066    21.5179232307    30.2743335554  # OT
-    1961     521     1     0.417    10.0703735579    22.1038055073    30.2743335554  # HT
-    1962     521     1     0.417     8.5564729034    22.1038055073    30.2743335554  # HT
+    1956     519    30    -0.834    6.85021806829    21.5179232307     27.811128393  # OT
+    1957     519     1     0.417    7.60716839555    22.1038055073     27.811128393  # HT
+    1958     519     1     0.417    6.09326774103    22.1038055073     27.811128393  # HT
+    1959     520    30    -0.834    6.85021806829    19.0547180683    30.2743335554  # OT
+    1960     520     1     0.417    7.60716839555    19.6406003449    30.2743335554  # HT
+    1961     520     1     0.417    6.09326774103    19.6406003449    30.2743335554  # HT
+    1962     521    38         1    9.31342323066    21.5179232307    30.2743335554  # SOD
     1963     522    30    -0.834    9.31342323066    19.0547180683    32.7375387178  # OT
     1964     522     1     0.417    10.0703735579    19.6406003449    32.7375387178  # HT
     1965     522     1     0.417     8.5564729034    19.6406003449    32.7375387178  # HT
@@ -2743,74 +2743,74 @@ Bonds
      606      57     585     587  # HT   OT  
      607      57     588     589  # HT   OT  
      608      57     588     590  # HT   OT  
-     609      57     592     593  # HT   OT  
-     610      57     592     594  # HT   OT  
-     611      57     595     596  # HT   OT  
-     612      57     595     597  # HT   OT  
-     613      57     598     599  # HT   OT  
-     614      57     598     600  # HT   OT  
-     615      57     601     602  # HT   OT  
-     616      57     601     603  # HT   OT  
-     617      57     604     605  # HT   OT  
-     618      57     604     606  # HT   OT  
-     619      57     607     608  # HT   OT  
-     620      57     607     609  # HT   OT  
-     621      57     610     611  # HT   OT  
-     622      57     610     612  # HT   OT  
-     623      57     613     614  # HT   OT  
-     624      57     613     615  # HT   OT  
-     625      57     616     617  # HT   OT  
-     626      57     616     618  # HT   OT  
-     627      57     619     620  # HT   OT  
-     628      57     619     621  # HT   OT  
-     629      57     622     623  # HT   OT  
-     630      57     622     624  # HT   OT  
-     631      57     625     626  # HT   OT  
-     632      57     625     627  # HT   OT  
-     633      57     628     629  # HT   OT  
-     634      57     628     630  # HT   OT  
-     635      57     631     632  # HT   OT  
-     636      57     631     633  # HT   OT  
-     637      57     634     635  # HT   OT  
-     638      57     634     636  # HT   OT  
-     639      57     637     638  # HT   OT  
-     640      57     637     639  # HT   OT  
-     641      57     640     641  # HT   OT  
-     642      57     640     642  # HT   OT  
-     643      57     643     644  # HT   OT  
-     644      57     643     645  # HT   OT  
-     645      57     646     647  # HT   OT  
-     646      57     646     648  # HT   OT  
-     647      57     649     650  # HT   OT  
-     648      57     649     651  # HT   OT  
-     649      57     652     653  # HT   OT  
-     650      57     652     654  # HT   OT  
-     651      57     655     656  # HT   OT  
-     652      57     655     657  # HT   OT  
-     653      57     658     659  # HT   OT  
-     654      57     658     660  # HT   OT  
-     655      57     661     662  # HT   OT  
-     656      57     661     663  # HT   OT  
-     657      57     664     665  # HT   OT  
-     658      57     664     666  # HT   OT  
-     659      57     667     668  # HT   OT  
-     660      57     667     669  # HT   OT  
-     661      57     670     671  # HT   OT  
-     662      57     670     672  # HT   OT  
-     663      57     673     674  # HT   OT  
-     664      57     673     675  # HT   OT  
-     665      57     676     677  # HT   OT  
-     666      57     676     678  # HT   OT  
-     667      57     679     680  # HT   OT  
-     668      57     679     681  # HT   OT  
-     669      57     682     683  # HT   OT  
-     670      57     682     684  # HT   OT  
-     671      57     685     686  # HT   OT  
-     672      57     685     687  # HT   OT  
-     673      57     688     689  # HT   OT  
-     674      57     688     690  # HT   OT  
-     675      57     691     692  # HT   OT  
-     676      57     691     693  # HT   OT  
+     609      57     591     592  # HT   OT  
+     610      57     591     593  # HT   OT  
+     611      57     594     595  # HT   OT  
+     612      57     594     596  # HT   OT  
+     613      57     597     598  # HT   OT  
+     614      57     597     599  # HT   OT  
+     615      57     600     601  # HT   OT  
+     616      57     600     602  # HT   OT  
+     617      57     603     604  # HT   OT  
+     618      57     603     605  # HT   OT  
+     619      57     606     607  # HT   OT  
+     620      57     606     608  # HT   OT  
+     621      57     609     610  # HT   OT  
+     622      57     609     611  # HT   OT  
+     623      57     612     613  # HT   OT  
+     624      57     612     614  # HT   OT  
+     625      57     615     616  # HT   OT  
+     626      57     615     617  # HT   OT  
+     627      57     618     619  # HT   OT  
+     628      57     618     620  # HT   OT  
+     629      57     621     622  # HT   OT  
+     630      57     621     623  # HT   OT  
+     631      57     624     625  # HT   OT  
+     632      57     624     626  # HT   OT  
+     633      57     627     628  # HT   OT  
+     634      57     627     629  # HT   OT  
+     635      57     630     631  # HT   OT  
+     636      57     630     632  # HT   OT  
+     637      57     633     634  # HT   OT  
+     638      57     633     635  # HT   OT  
+     639      57     636     637  # HT   OT  
+     640      57     636     638  # HT   OT  
+     641      57     639     640  # HT   OT  
+     642      57     639     641  # HT   OT  
+     643      57     642     643  # HT   OT  
+     644      57     642     644  # HT   OT  
+     645      57     645     646  # HT   OT  
+     646      57     645     647  # HT   OT  
+     647      57     648     649  # HT   OT  
+     648      57     648     650  # HT   OT  
+     649      57     651     652  # HT   OT  
+     650      57     651     653  # HT   OT  
+     651      57     654     655  # HT   OT  
+     652      57     654     656  # HT   OT  
+     653      57     657     658  # HT   OT  
+     654      57     657     659  # HT   OT  
+     655      57     660     661  # HT   OT  
+     656      57     660     662  # HT   OT  
+     657      57     663     664  # HT   OT  
+     658      57     663     665  # HT   OT  
+     659      57     666     667  # HT   OT  
+     660      57     666     668  # HT   OT  
+     661      57     669     670  # HT   OT  
+     662      57     669     671  # HT   OT  
+     663      57     672     673  # HT   OT  
+     664      57     672     674  # HT   OT  
+     665      57     675     676  # HT   OT  
+     666      57     675     677  # HT   OT  
+     667      57     678     679  # HT   OT  
+     668      57     678     680  # HT   OT  
+     669      57     681     682  # HT   OT  
+     670      57     681     683  # HT   OT  
+     671      57     684     685  # HT   OT  
+     672      57     684     686  # HT   OT  
+     673      57     687     688  # HT   OT  
+     674      57     687     689  # HT   OT  
+     675      57     690     691  # HT   OT  
+     676      57     690     692  # HT   OT  
      677      57     694     695  # HT   OT  
      678      57     694     696  # HT   OT  
      679      57     697     698  # HT   OT  
@@ -2891,28 +2891,28 @@ Bonds
      754      57     808     810  # HT   OT  
      755      57     811     812  # HT   OT  
      756      57     811     813  # HT   OT  
-     757      57     814     815  # HT   OT  
-     758      57     814     816  # HT   OT  
-     759      57     817     818  # HT   OT  
-     760      57     817     819  # HT   OT  
-     761      57     820     821  # HT   OT  
-     762      57     820     822  # HT   OT  
-     763      57     823     824  # HT   OT  
-     764      57     823     825  # HT   OT  
-     765      57     826     827  # HT   OT  
-     766      57     826     828  # HT   OT  
-     767      57     829     830  # HT   OT  
-     768      57     829     831  # HT   OT  
-     769      57     832     833  # HT   OT  
-     770      57     832     834  # HT   OT  
-     771      57     835     836  # HT   OT  
-     772      57     835     837  # HT   OT  
-     773      57     838     839  # HT   OT  
-     774      57     838     840  # HT   OT  
-     775      57     841     842  # HT   OT  
-     776      57     841     843  # HT   OT  
-     777      57     844     845  # HT   OT  
-     778      57     844     846  # HT   OT  
+     757      57     815     816  # HT   OT  
+     758      57     815     817  # HT   OT  
+     759      57     818     819  # HT   OT  
+     760      57     818     820  # HT   OT  
+     761      57     821     822  # HT   OT  
+     762      57     821     823  # HT   OT  
+     763      57     824     825  # HT   OT  
+     764      57     824     826  # HT   OT  
+     765      57     827     828  # HT   OT  
+     766      57     827     829  # HT   OT  
+     767      57     830     831  # HT   OT  
+     768      57     830     832  # HT   OT  
+     769      57     833     834  # HT   OT  
+     770      57     833     835  # HT   OT  
+     771      57     836     837  # HT   OT  
+     772      57     836     838  # HT   OT  
+     773      57     839     840  # HT   OT  
+     774      57     839     841  # HT   OT  
+     775      57     842     843  # HT   OT  
+     776      57     842     844  # HT   OT  
+     777      57     845     846  # HT   OT  
+     778      57     845     847  # HT   OT  
      779      57     848     849  # HT   OT  
      780      57     848     850  # HT   OT  
      781      57     851     852  # HT   OT  
@@ -2921,8 +2921,8 @@ Bonds
      784      57     854     856  # HT   OT  
      785      57     857     858  # HT   OT  
      786      57     857     859  # HT   OT  
-     787      57     861     862  # HT   OT  
-     788      57     861     863  # HT   OT  
+     787      57     860     861  # HT   OT  
+     788      57     860     862  # HT   OT  
      789      57     864     865  # HT   OT  
      790      57     864     866  # HT   OT  
      791      57     867     868  # HT   OT  
@@ -2949,64 +2949,64 @@ Bonds
      812      57     897     899  # HT   OT  
      813      57     900     901  # HT   OT  
      814      57     900     902  # HT   OT  
-     815      57     904     905  # HT   OT  
-     816      57     904     906  # HT   OT  
-     817      57     907     908  # HT   OT  
-     818      57     907     909  # HT   OT  
-     819      57     910     911  # HT   OT  
-     820      57     910     912  # HT   OT  
-     821      57     913     914  # HT   OT  
-     822      57     913     915  # HT   OT  
-     823      57     916     917  # HT   OT  
-     824      57     916     918  # HT   OT  
-     825      57     919     920  # HT   OT  
-     826      57     919     921  # HT   OT  
-     827      57     922     923  # HT   OT  
-     828      57     922     924  # HT   OT  
-     829      57     925     926  # HT   OT  
-     830      57     925     927  # HT   OT  
-     831      57     928     929  # HT   OT  
-     832      57     928     930  # HT   OT  
-     833      57     931     932  # HT   OT  
-     834      57     931     933  # HT   OT  
-     835      57     934     935  # HT   OT  
-     836      57     934     936  # HT   OT  
-     837      57     937     938  # HT   OT  
-     838      57     937     939  # HT   OT  
-     839      57     940     941  # HT   OT  
-     840      57     940     942  # HT   OT  
-     841      57     943     944  # HT   OT  
-     842      57     943     945  # HT   OT  
-     843      57     946     947  # HT   OT  
-     844      57     946     948  # HT   OT  
-     845      57     949     950  # HT   OT  
-     846      57     949     951  # HT   OT  
-     847      57     952     953  # HT   OT  
-     848      57     952     954  # HT   OT  
-     849      57     955     956  # HT   OT  
-     850      57     955     957  # HT   OT  
-     851      57     959     960  # HT   OT  
-     852      57     959     961  # HT   OT  
-     853      57     962     963  # HT   OT  
-     854      57     962     964  # HT   OT  
-     855      57     965     966  # HT   OT  
-     856      57     965     967  # HT   OT  
-     857      57     968     969  # HT   OT  
-     858      57     968     970  # HT   OT  
-     859      57     971     972  # HT   OT  
-     860      57     971     973  # HT   OT  
-     861      57     974     975  # HT   OT  
-     862      57     974     976  # HT   OT  
-     863      57     977     978  # HT   OT  
-     864      57     977     979  # HT   OT  
-     865      57     980     981  # HT   OT  
-     866      57     980     982  # HT   OT  
-     867      57     983     984  # HT   OT  
-     868      57     983     985  # HT   OT  
-     869      57     986     987  # HT   OT  
-     870      57     986     988  # HT   OT  
-     871      57     989     990  # HT   OT  
-     872      57     989     991  # HT   OT  
+     815      57     903     904  # HT   OT  
+     816      57     903     905  # HT   OT  
+     817      57     906     907  # HT   OT  
+     818      57     906     908  # HT   OT  
+     819      57     909     910  # HT   OT  
+     820      57     909     911  # HT   OT  
+     821      57     912     913  # HT   OT  
+     822      57     912     914  # HT   OT  
+     823      57     915     916  # HT   OT  
+     824      57     915     917  # HT   OT  
+     825      57     918     919  # HT   OT  
+     826      57     918     920  # HT   OT  
+     827      57     921     922  # HT   OT  
+     828      57     921     923  # HT   OT  
+     829      57     924     925  # HT   OT  
+     830      57     924     926  # HT   OT  
+     831      57     927     928  # HT   OT  
+     832      57     927     929  # HT   OT  
+     833      57     930     931  # HT   OT  
+     834      57     930     932  # HT   OT  
+     835      57     933     934  # HT   OT  
+     836      57     933     935  # HT   OT  
+     837      57     936     937  # HT   OT  
+     838      57     936     938  # HT   OT  
+     839      57     939     940  # HT   OT  
+     840      57     939     941  # HT   OT  
+     841      57     942     943  # HT   OT  
+     842      57     942     944  # HT   OT  
+     843      57     945     946  # HT   OT  
+     844      57     945     947  # HT   OT  
+     845      57     948     949  # HT   OT  
+     846      57     948     950  # HT   OT  
+     847      57     951     952  # HT   OT  
+     848      57     951     953  # HT   OT  
+     849      57     954     955  # HT   OT  
+     850      57     954     956  # HT   OT  
+     851      57     957     958  # HT   OT  
+     852      57     957     959  # HT   OT  
+     853      57     960     961  # HT   OT  
+     854      57     960     962  # HT   OT  
+     855      57     963     964  # HT   OT  
+     856      57     963     965  # HT   OT  
+     857      57     966     967  # HT   OT  
+     858      57     966     968  # HT   OT  
+     859      57     969     970  # HT   OT  
+     860      57     969     971  # HT   OT  
+     861      57     972     973  # HT   OT  
+     862      57     972     974  # HT   OT  
+     863      57     975     976  # HT   OT  
+     864      57     975     977  # HT   OT  
+     865      57     978     979  # HT   OT  
+     866      57     978     980  # HT   OT  
+     867      57     981     982  # HT   OT  
+     868      57     981     983  # HT   OT  
+     869      57     985     986  # HT   OT  
+     870      57     985     987  # HT   OT  
+     871      57     988     989  # HT   OT  
+     872      57     988     990  # HT   OT  
      873      57     992     993  # HT   OT  
      874      57     992     994  # HT   OT  
      875      57     995     996  # HT   OT  
@@ -3037,44 +3037,44 @@ Bonds
      900      57    1031    1033  # HT   OT  
      901      57    1034    1035  # HT   OT  
      902      57    1034    1036  # HT   OT  
-     903      57    1038    1039  # HT   OT  
-     904      57    1038    1040  # HT   OT  
-     905      57    1041    1042  # HT   OT  
-     906      57    1041    1043  # HT   OT  
-     907      57    1044    1045  # HT   OT  
-     908      57    1044    1046  # HT   OT  
-     909      57    1047    1048  # HT   OT  
-     910      57    1047    1049  # HT   OT  
-     911      57    1050    1051  # HT   OT  
-     912      57    1050    1052  # HT   OT  
-     913      57    1053    1054  # HT   OT  
-     914      57    1053    1055  # HT   OT  
-     915      57    1056    1057  # HT   OT  
-     916      57    1056    1058  # HT   OT  
-     917      57    1059    1060  # HT   OT  
-     918      57    1059    1061  # HT   OT  
-     919      57    1062    1063  # HT   OT  
-     920      57    1062    1064  # HT   OT  
-     921      57    1065    1066  # HT   OT  
-     922      57    1065    1067  # HT   OT  
-     923      57    1068    1069  # HT   OT  
-     924      57    1068    1070  # HT   OT  
-     925      57    1071    1072  # HT   OT  
-     926      57    1071    1073  # HT   OT  
-     927      57    1074    1075  # HT   OT  
-     928      57    1074    1076  # HT   OT  
-     929      57    1077    1078  # HT   OT  
-     930      57    1077    1079  # HT   OT  
-     931      57    1080    1081  # HT   OT  
-     932      57    1080    1082  # HT   OT  
-     933      57    1083    1084  # HT   OT  
-     934      57    1083    1085  # HT   OT  
-     935      57    1086    1087  # HT   OT  
-     936      57    1086    1088  # HT   OT  
-     937      57    1089    1090  # HT   OT  
-     938      57    1089    1091  # HT   OT  
-     939      57    1092    1093  # HT   OT  
-     940      57    1092    1094  # HT   OT  
+     903      57    1037    1038  # HT   OT  
+     904      57    1037    1039  # HT   OT  
+     905      57    1040    1041  # HT   OT  
+     906      57    1040    1042  # HT   OT  
+     907      57    1043    1044  # HT   OT  
+     908      57    1043    1045  # HT   OT  
+     909      57    1046    1047  # HT   OT  
+     910      57    1046    1048  # HT   OT  
+     911      57    1049    1050  # HT   OT  
+     912      57    1049    1051  # HT   OT  
+     913      57    1052    1053  # HT   OT  
+     914      57    1052    1054  # HT   OT  
+     915      57    1055    1056  # HT   OT  
+     916      57    1055    1057  # HT   OT  
+     917      57    1058    1059  # HT   OT  
+     918      57    1058    1060  # HT   OT  
+     919      57    1061    1062  # HT   OT  
+     920      57    1061    1063  # HT   OT  
+     921      57    1064    1065  # HT   OT  
+     922      57    1064    1066  # HT   OT  
+     923      57    1067    1068  # HT   OT  
+     924      57    1067    1069  # HT   OT  
+     925      57    1070    1071  # HT   OT  
+     926      57    1070    1072  # HT   OT  
+     927      57    1073    1074  # HT   OT  
+     928      57    1073    1075  # HT   OT  
+     929      57    1076    1077  # HT   OT  
+     930      57    1076    1078  # HT   OT  
+     931      57    1079    1080  # HT   OT  
+     932      57    1079    1081  # HT   OT  
+     933      57    1082    1083  # HT   OT  
+     934      57    1082    1084  # HT   OT  
+     935      57    1085    1086  # HT   OT  
+     936      57    1085    1087  # HT   OT  
+     937      57    1088    1089  # HT   OT  
+     938      57    1088    1090  # HT   OT  
+     939      57    1091    1092  # HT   OT  
+     940      57    1091    1093  # HT   OT  
      941      57    1095    1096  # HT   OT  
      942      57    1095    1097  # HT   OT  
      943      57    1098    1099  # HT   OT  
@@ -3095,310 +3095,310 @@ Bonds
      958      57    1119    1121  # HT   OT  
      959      57    1122    1123  # HT   OT  
      960      57    1122    1124  # HT   OT  
-     961      57    1125    1126  # HT   OT  
-     962      57    1125    1127  # HT   OT  
-     963      57    1128    1129  # HT   OT  
-     964      57    1128    1130  # HT   OT  
-     965      57    1131    1132  # HT   OT  
-     966      57    1131    1133  # HT   OT  
-     967      57    1134    1135  # HT   OT  
-     968      57    1134    1136  # HT   OT  
-     969      57    1137    1138  # HT   OT  
-     970      57    1137    1139  # HT   OT  
-     971      57    1140    1141  # HT   OT  
-     972      57    1140    1142  # HT   OT  
-     973      57    1143    1144  # HT   OT  
-     974      57    1143    1145  # HT   OT  
-     975      57    1146    1147  # HT   OT  
-     976      57    1146    1148  # HT   OT  
-     977      57    1149    1150  # HT   OT  
-     978      57    1149    1151  # HT   OT  
-     979      57    1152    1153  # HT   OT  
-     980      57    1152    1154  # HT   OT  
-     981      57    1155    1156  # HT   OT  
-     982      57    1155    1157  # HT   OT  
-     983      57    1158    1159  # HT   OT  
-     984      57    1158    1160  # HT   OT  
-     985      57    1161    1162  # HT   OT  
-     986      57    1161    1163  # HT   OT  
-     987      57    1164    1165  # HT   OT  
-     988      57    1164    1166  # HT   OT  
-     989      57    1167    1168  # HT   OT  
-     990      57    1167    1169  # HT   OT  
-     991      57    1170    1171  # HT   OT  
-     992      57    1170    1172  # HT   OT  
-     993      57    1173    1174  # HT   OT  
-     994      57    1173    1175  # HT   OT  
-     995      57    1176    1177  # HT   OT  
-     996      57    1176    1178  # HT   OT  
-     997      57    1179    1180  # HT   OT  
-     998      57    1179    1181  # HT   OT  
-     999      57    1182    1183  # HT   OT  
-    1000      57    1182    1184  # HT   OT  
-    1001      57    1185    1186  # HT   OT  
-    1002      57    1185    1187  # HT   OT  
-    1003      57    1188    1189  # HT   OT  
-    1004      57    1188    1190  # HT   OT  
-    1005      57    1191    1192  # HT   OT  
-    1006      57    1191    1193  # HT   OT  
-    1007      57    1194    1195  # HT   OT  
-    1008      57    1194    1196  # HT   OT  
-    1009      57    1197    1198  # HT   OT  
-    1010      57    1197    1199  # HT   OT  
-    1011      57    1200    1201  # HT   OT  
-    1012      57    1200    1202  # HT   OT  
-    1013      57    1203    1204  # HT   OT  
-    1014      57    1203    1205  # HT   OT  
-    1015      57    1206    1207  # HT   OT  
-    1016      57    1206    1208  # HT   OT  
-    1017      57    1209    1210  # HT   OT  
-    1018      57    1209    1211  # HT   OT  
-    1019      57    1212    1213  # HT   OT  
-    1020      57    1212    1214  # HT   OT  
-    1021      57    1215    1216  # HT   OT  
-    1022      57    1215    1217  # HT   OT  
-    1023      57    1218    1219  # HT   OT  
-    1024      57    1218    1220  # HT   OT  
-    1025      57    1221    1222  # HT   OT  
-    1026      57    1221    1223  # HT   OT  
-    1027      57    1224    1225  # HT   OT  
-    1028      57    1224    1226  # HT   OT  
-    1029      57    1227    1228  # HT   OT  
-    1030      57    1227    1229  # HT   OT  
-    1031      57    1230    1231  # HT   OT  
-    1032      57    1230    1232  # HT   OT  
-    1033      57    1233    1234  # HT   OT  
-    1034      57    1233    1235  # HT   OT  
-    1035      57    1236    1237  # HT   OT  
-    1036      57    1236    1238  # HT   OT  
-    1037      57    1239    1240  # HT   OT  
-    1038      57    1239    1241  # HT   OT  
-    1039      57    1242    1243  # HT   OT  
-    1040      57    1242    1244  # HT   OT  
-    1041      57    1245    1246  # HT   OT  
-    1042      57    1245    1247  # HT   OT  
-    1043      57    1248    1249  # HT   OT  
-    1044      57    1248    1250  # HT   OT  
-    1045      57    1251    1252  # HT   OT  
-    1046      57    1251    1253  # HT   OT  
-    1047      57    1254    1255  # HT   OT  
-    1048      57    1254    1256  # HT   OT  
-    1049      57    1257    1258  # HT   OT  
-    1050      57    1257    1259  # HT   OT  
-    1051      57    1261    1262  # HT   OT  
-    1052      57    1261    1263  # HT   OT  
-    1053      57    1264    1265  # HT   OT  
-    1054      57    1264    1266  # HT   OT  
-    1055      57    1267    1268  # HT   OT  
-    1056      57    1267    1269  # HT   OT  
-    1057      57    1270    1271  # HT   OT  
-    1058      57    1270    1272  # HT   OT  
-    1059      57    1273    1274  # HT   OT  
-    1060      57    1273    1275  # HT   OT  
-    1061      57    1276    1277  # HT   OT  
-    1062      57    1276    1278  # HT   OT  
-    1063      57    1279    1280  # HT   OT  
-    1064      57    1279    1281  # HT   OT  
-    1065      57    1282    1283  # HT   OT  
-    1066      57    1282    1284  # HT   OT  
-    1067      57    1285    1286  # HT   OT  
-    1068      57    1285    1287  # HT   OT  
-    1069      57    1288    1289  # HT   OT  
-    1070      57    1288    1290  # HT   OT  
-    1071      57    1291    1292  # HT   OT  
-    1072      57    1291    1293  # HT   OT  
-    1073      57    1294    1295  # HT   OT  
-    1074      57    1294    1296  # HT   OT  
-    1075      57    1297    1298  # HT   OT  
-    1076      57    1297    1299  # HT   OT  
-    1077      57    1300    1301  # HT   OT  
-    1078      57    1300    1302  # HT   OT  
-    1079      57    1303    1304  # HT   OT  
-    1080      57    1303    1305  # HT   OT  
-    1081      57    1306    1307  # HT   OT  
-    1082      57    1306    1308  # HT   OT  
-    1083      57    1309    1310  # HT   OT  
-    1084      57    1309    1311  # HT   OT  
-    1085      57    1313    1314  # HT   OT  
-    1086      57    1313    1315  # HT   OT  
-    1087      57    1316    1317  # HT   OT  
-    1088      57    1316    1318  # HT   OT  
-    1089      57    1319    1320  # HT   OT  
-    1090      57    1319    1321  # HT   OT  
-    1091      57    1322    1323  # HT   OT  
-    1092      57    1322    1324  # HT   OT  
-    1093      57    1325    1326  # HT   OT  
-    1094      57    1325    1327  # HT   OT  
-    1095      57    1328    1329  # HT   OT  
-    1096      57    1328    1330  # HT   OT  
-    1097      57    1331    1332  # HT   OT  
-    1098      57    1331    1333  # HT   OT  
-    1099      57    1334    1335  # HT   OT  
-    1100      57    1334    1336  # HT   OT  
-    1101      57    1337    1338  # HT   OT  
-    1102      57    1337    1339  # HT   OT  
-    1103      57    1340    1341  # HT   OT  
-    1104      57    1340    1342  # HT   OT  
-    1105      57    1343    1344  # HT   OT  
-    1106      57    1343    1345  # HT   OT  
-    1107      57    1346    1347  # HT   OT  
-    1108      57    1346    1348  # HT   OT  
-    1109      57    1349    1350  # HT   OT  
-    1110      57    1349    1351  # HT   OT  
-    1111      57    1352    1353  # HT   OT  
-    1112      57    1352    1354  # HT   OT  
-    1113      57    1355    1356  # HT   OT  
-    1114      57    1355    1357  # HT   OT  
-    1115      57    1358    1359  # HT   OT  
-    1116      57    1358    1360  # HT   OT  
-    1117      57    1361    1362  # HT   OT  
-    1118      57    1361    1363  # HT   OT  
-    1119      57    1364    1365  # HT   OT  
-    1120      57    1364    1366  # HT   OT  
-    1121      57    1367    1368  # HT   OT  
-    1122      57    1367    1369  # HT   OT  
-    1123      57    1370    1371  # HT   OT  
-    1124      57    1370    1372  # HT   OT  
-    1125      57    1373    1374  # HT   OT  
-    1126      57    1373    1375  # HT   OT  
-    1127      57    1376    1377  # HT   OT  
-    1128      57    1376    1378  # HT   OT  
-    1129      57    1379    1380  # HT   OT  
-    1130      57    1379    1381  # HT   OT  
-    1131      57    1382    1383  # HT   OT  
-    1132      57    1382    1384  # HT   OT  
-    1133      57    1385    1386  # HT   OT  
-    1134      57    1385    1387  # HT   OT  
-    1135      57    1388    1389  # HT   OT  
-    1136      57    1388    1390  # HT   OT  
-    1137      57    1391    1392  # HT   OT  
-    1138      57    1391    1393  # HT   OT  
-    1139      57    1394    1395  # HT   OT  
-    1140      57    1394    1396  # HT   OT  
-    1141      57    1397    1398  # HT   OT  
-    1142      57    1397    1399  # HT   OT  
-    1143      57    1400    1401  # HT   OT  
-    1144      57    1400    1402  # HT   OT  
-    1145      57    1403    1404  # HT   OT  
-    1146      57    1403    1405  # HT   OT  
-    1147      57    1406    1407  # HT   OT  
-    1148      57    1406    1408  # HT   OT  
-    1149      57    1409    1410  # HT   OT  
-    1150      57    1409    1411  # HT   OT  
-    1151      57    1412    1413  # HT   OT  
-    1152      57    1412    1414  # HT   OT  
-    1153      57    1415    1416  # HT   OT  
-    1154      57    1415    1417  # HT   OT  
-    1155      57    1418    1419  # HT   OT  
-    1156      57    1418    1420  # HT   OT  
-    1157      57    1421    1422  # HT   OT  
-    1158      57    1421    1423  # HT   OT  
-    1159      57    1424    1425  # HT   OT  
-    1160      57    1424    1426  # HT   OT  
-    1161      57    1427    1428  # HT   OT  
-    1162      57    1427    1429  # HT   OT  
-    1163      57    1430    1431  # HT   OT  
-    1164      57    1430    1432  # HT   OT  
-    1165      57    1433    1434  # HT   OT  
-    1166      57    1433    1435  # HT   OT  
-    1167      57    1436    1437  # HT   OT  
-    1168      57    1436    1438  # HT   OT  
-    1169      57    1439    1440  # HT   OT  
-    1170      57    1439    1441  # HT   OT  
-    1171      57    1442    1443  # HT   OT  
-    1172      57    1442    1444  # HT   OT  
-    1173      57    1446    1447  # HT   OT  
-    1174      57    1446    1448  # HT   OT  
-    1175      57    1449    1450  # HT   OT  
-    1176      57    1449    1451  # HT   OT  
-    1177      57    1452    1453  # HT   OT  
-    1178      57    1452    1454  # HT   OT  
-    1179      57    1455    1456  # HT   OT  
-    1180      57    1455    1457  # HT   OT  
-    1181      57    1458    1459  # HT   OT  
-    1182      57    1458    1460  # HT   OT  
-    1183      57    1461    1462  # HT   OT  
-    1184      57    1461    1463  # HT   OT  
-    1185      57    1464    1465  # HT   OT  
-    1186      57    1464    1466  # HT   OT  
-    1187      57    1467    1468  # HT   OT  
-    1188      57    1467    1469  # HT   OT  
-    1189      57    1470    1471  # HT   OT  
-    1190      57    1470    1472  # HT   OT  
-    1191      57    1473    1474  # HT   OT  
-    1192      57    1473    1475  # HT   OT  
-    1193      57    1476    1477  # HT   OT  
-    1194      57    1476    1478  # HT   OT  
-    1195      57    1479    1480  # HT   OT  
-    1196      57    1479    1481  # HT   OT  
-    1197      57    1482    1483  # HT   OT  
-    1198      57    1482    1484  # HT   OT  
-    1199      57    1485    1486  # HT   OT  
-    1200      57    1485    1487  # HT   OT  
-    1201      57    1488    1489  # HT   OT  
-    1202      57    1488    1490  # HT   OT  
-    1203      57    1491    1492  # HT   OT  
-    1204      57    1491    1493  # HT   OT  
-    1205      57    1494    1495  # HT   OT  
-    1206      57    1494    1496  # HT   OT  
-    1207      57    1497    1498  # HT   OT  
-    1208      57    1497    1499  # HT   OT  
-    1209      57    1501    1502  # HT   OT  
-    1210      57    1501    1503  # HT   OT  
-    1211      57    1504    1505  # HT   OT  
-    1212      57    1504    1506  # HT   OT  
-    1213      57    1507    1508  # HT   OT  
-    1214      57    1507    1509  # HT   OT  
-    1215      57    1510    1511  # HT   OT  
-    1216      57    1510    1512  # HT   OT  
-    1217      57    1513    1514  # HT   OT  
-    1218      57    1513    1515  # HT   OT  
-    1219      57    1516    1517  # HT   OT  
-    1220      57    1516    1518  # HT   OT  
-    1221      57    1519    1520  # HT   OT  
-    1222      57    1519    1521  # HT   OT  
-    1223      57    1522    1523  # HT   OT  
-    1224      57    1522    1524  # HT   OT  
-    1225      57    1525    1526  # HT   OT  
-    1226      57    1525    1527  # HT   OT  
-    1227      57    1528    1529  # HT   OT  
-    1228      57    1528    1530  # HT   OT  
-    1229      57    1531    1532  # HT   OT  
-    1230      57    1531    1533  # HT   OT  
-    1231      57    1534    1535  # HT   OT  
-    1232      57    1534    1536  # HT   OT  
-    1233      57    1537    1538  # HT   OT  
-    1234      57    1537    1539  # HT   OT  
-    1235      57    1540    1541  # HT   OT  
-    1236      57    1540    1542  # HT   OT  
-    1237      57    1543    1544  # HT   OT  
-    1238      57    1543    1545  # HT   OT  
-    1239      57    1546    1547  # HT   OT  
-    1240      57    1546    1548  # HT   OT  
-    1241      57    1549    1550  # HT   OT  
-    1242      57    1549    1551  # HT   OT  
-    1243      57    1552    1553  # HT   OT  
-    1244      57    1552    1554  # HT   OT  
-    1245      57    1555    1556  # HT   OT  
-    1246      57    1555    1557  # HT   OT  
-    1247      57    1558    1559  # HT   OT  
-    1248      57    1558    1560  # HT   OT  
-    1249      57    1561    1562  # HT   OT  
-    1250      57    1561    1563  # HT   OT  
-    1251      57    1564    1565  # HT   OT  
-    1252      57    1564    1566  # HT   OT  
-    1253      57    1567    1568  # HT   OT  
-    1254      57    1567    1569  # HT   OT  
-    1255      57    1570    1571  # HT   OT  
-    1256      57    1570    1572  # HT   OT  
-    1257      57    1574    1575  # HT   OT  
-    1258      57    1574    1576  # HT   OT  
-    1259      57    1577    1578  # HT   OT  
-    1260      57    1577    1579  # HT   OT  
-    1261      57    1580    1581  # HT   OT  
-    1262      57    1580    1582  # HT   OT  
-    1263      57    1583    1584  # HT   OT  
-    1264      57    1583    1585  # HT   OT  
+     961      57    1126    1127  # HT   OT  
+     962      57    1126    1128  # HT   OT  
+     963      57    1129    1130  # HT   OT  
+     964      57    1129    1131  # HT   OT  
+     965      57    1132    1133  # HT   OT  
+     966      57    1132    1134  # HT   OT  
+     967      57    1135    1136  # HT   OT  
+     968      57    1135    1137  # HT   OT  
+     969      57    1138    1139  # HT   OT  
+     970      57    1138    1140  # HT   OT  
+     971      57    1141    1142  # HT   OT  
+     972      57    1141    1143  # HT   OT  
+     973      57    1144    1145  # HT   OT  
+     974      57    1144    1146  # HT   OT  
+     975      57    1147    1148  # HT   OT  
+     976      57    1147    1149  # HT   OT  
+     977      57    1150    1151  # HT   OT  
+     978      57    1150    1152  # HT   OT  
+     979      57    1153    1154  # HT   OT  
+     980      57    1153    1155  # HT   OT  
+     981      57    1156    1157  # HT   OT  
+     982      57    1156    1158  # HT   OT  
+     983      57    1159    1160  # HT   OT  
+     984      57    1159    1161  # HT   OT  
+     985      57    1162    1163  # HT   OT  
+     986      57    1162    1164  # HT   OT  
+     987      57    1165    1166  # HT   OT  
+     988      57    1165    1167  # HT   OT  
+     989      57    1168    1169  # HT   OT  
+     990      57    1168    1170  # HT   OT  
+     991      57    1171    1172  # HT   OT  
+     992      57    1171    1173  # HT   OT  
+     993      57    1174    1175  # HT   OT  
+     994      57    1174    1176  # HT   OT  
+     995      57    1177    1178  # HT   OT  
+     996      57    1177    1179  # HT   OT  
+     997      57    1180    1181  # HT   OT  
+     998      57    1180    1182  # HT   OT  
+     999      57    1183    1184  # HT   OT  
+    1000      57    1183    1185  # HT   OT  
+    1001      57    1186    1187  # HT   OT  
+    1002      57    1186    1188  # HT   OT  
+    1003      57    1189    1190  # HT   OT  
+    1004      57    1189    1191  # HT   OT  
+    1005      57    1192    1193  # HT   OT  
+    1006      57    1192    1194  # HT   OT  
+    1007      57    1195    1196  # HT   OT  
+    1008      57    1195    1197  # HT   OT  
+    1009      57    1198    1199  # HT   OT  
+    1010      57    1198    1200  # HT   OT  
+    1011      57    1201    1202  # HT   OT  
+    1012      57    1201    1203  # HT   OT  
+    1013      57    1205    1206  # HT   OT  
+    1014      57    1205    1207  # HT   OT  
+    1015      57    1208    1209  # HT   OT  
+    1016      57    1208    1210  # HT   OT  
+    1017      57    1211    1212  # HT   OT  
+    1018      57    1211    1213  # HT   OT  
+    1019      57    1214    1215  # HT   OT  
+    1020      57    1214    1216  # HT   OT  
+    1021      57    1218    1219  # HT   OT  
+    1022      57    1218    1220  # HT   OT  
+    1023      57    1221    1222  # HT   OT  
+    1024      57    1221    1223  # HT   OT  
+    1025      57    1224    1225  # HT   OT  
+    1026      57    1224    1226  # HT   OT  
+    1027      57    1227    1228  # HT   OT  
+    1028      57    1227    1229  # HT   OT  
+    1029      57    1230    1231  # HT   OT  
+    1030      57    1230    1232  # HT   OT  
+    1031      57    1233    1234  # HT   OT  
+    1032      57    1233    1235  # HT   OT  
+    1033      57    1236    1237  # HT   OT  
+    1034      57    1236    1238  # HT   OT  
+    1035      57    1239    1240  # HT   OT  
+    1036      57    1239    1241  # HT   OT  
+    1037      57    1242    1243  # HT   OT  
+    1038      57    1242    1244  # HT   OT  
+    1039      57    1245    1246  # HT   OT  
+    1040      57    1245    1247  # HT   OT  
+    1041      57    1248    1249  # HT   OT  
+    1042      57    1248    1250  # HT   OT  
+    1043      57    1251    1252  # HT   OT  
+    1044      57    1251    1253  # HT   OT  
+    1045      57    1254    1255  # HT   OT  
+    1046      57    1254    1256  # HT   OT  
+    1047      57    1257    1258  # HT   OT  
+    1048      57    1257    1259  # HT   OT  
+    1049      57    1260    1261  # HT   OT  
+    1050      57    1260    1262  # HT   OT  
+    1051      57    1263    1264  # HT   OT  
+    1052      57    1263    1265  # HT   OT  
+    1053      57    1266    1267  # HT   OT  
+    1054      57    1266    1268  # HT   OT  
+    1055      57    1269    1270  # HT   OT  
+    1056      57    1269    1271  # HT   OT  
+    1057      57    1272    1273  # HT   OT  
+    1058      57    1272    1274  # HT   OT  
+    1059      57    1275    1276  # HT   OT  
+    1060      57    1275    1277  # HT   OT  
+    1061      57    1278    1279  # HT   OT  
+    1062      57    1278    1280  # HT   OT  
+    1063      57    1281    1282  # HT   OT  
+    1064      57    1281    1283  # HT   OT  
+    1065      57    1284    1285  # HT   OT  
+    1066      57    1284    1286  # HT   OT  
+    1067      57    1287    1288  # HT   OT  
+    1068      57    1287    1289  # HT   OT  
+    1069      57    1290    1291  # HT   OT  
+    1070      57    1290    1292  # HT   OT  
+    1071      57    1293    1294  # HT   OT  
+    1072      57    1293    1295  # HT   OT  
+    1073      57    1296    1297  # HT   OT  
+    1074      57    1296    1298  # HT   OT  
+    1075      57    1299    1300  # HT   OT  
+    1076      57    1299    1301  # HT   OT  
+    1077      57    1302    1303  # HT   OT  
+    1078      57    1302    1304  # HT   OT  
+    1079      57    1305    1306  # HT   OT  
+    1080      57    1305    1307  # HT   OT  
+    1081      57    1308    1309  # HT   OT  
+    1082      57    1308    1310  # HT   OT  
+    1083      57    1311    1312  # HT   OT  
+    1084      57    1311    1313  # HT   OT  
+    1085      57    1314    1315  # HT   OT  
+    1086      57    1314    1316  # HT   OT  
+    1087      57    1317    1318  # HT   OT  
+    1088      57    1317    1319  # HT   OT  
+    1089      57    1320    1321  # HT   OT  
+    1090      57    1320    1322  # HT   OT  
+    1091      57    1323    1324  # HT   OT  
+    1092      57    1323    1325  # HT   OT  
+    1093      57    1326    1327  # HT   OT  
+    1094      57    1326    1328  # HT   OT  
+    1095      57    1329    1330  # HT   OT  
+    1096      57    1329    1331  # HT   OT  
+    1097      57    1332    1333  # HT   OT  
+    1098      57    1332    1334  # HT   OT  
+    1099      57    1335    1336  # HT   OT  
+    1100      57    1335    1337  # HT   OT  
+    1101      57    1338    1339  # HT   OT  
+    1102      57    1338    1340  # HT   OT  
+    1103      57    1341    1342  # HT   OT  
+    1104      57    1341    1343  # HT   OT  
+    1105      57    1344    1345  # HT   OT  
+    1106      57    1344    1346  # HT   OT  
+    1107      57    1348    1349  # HT   OT  
+    1108      57    1348    1350  # HT   OT  
+    1109      57    1351    1352  # HT   OT  
+    1110      57    1351    1353  # HT   OT  
+    1111      57    1354    1355  # HT   OT  
+    1112      57    1354    1356  # HT   OT  
+    1113      57    1357    1358  # HT   OT  
+    1114      57    1357    1359  # HT   OT  
+    1115      57    1360    1361  # HT   OT  
+    1116      57    1360    1362  # HT   OT  
+    1117      57    1363    1364  # HT   OT  
+    1118      57    1363    1365  # HT   OT  
+    1119      57    1366    1367  # HT   OT  
+    1120      57    1366    1368  # HT   OT  
+    1121      57    1369    1370  # HT   OT  
+    1122      57    1369    1371  # HT   OT  
+    1123      57    1372    1373  # HT   OT  
+    1124      57    1372    1374  # HT   OT  
+    1125      57    1375    1376  # HT   OT  
+    1126      57    1375    1377  # HT   OT  
+    1127      57    1378    1379  # HT   OT  
+    1128      57    1378    1380  # HT   OT  
+    1129      57    1381    1382  # HT   OT  
+    1130      57    1381    1383  # HT   OT  
+    1131      57    1384    1385  # HT   OT  
+    1132      57    1384    1386  # HT   OT  
+    1133      57    1387    1388  # HT   OT  
+    1134      57    1387    1389  # HT   OT  
+    1135      57    1390    1391  # HT   OT  
+    1136      57    1390    1392  # HT   OT  
+    1137      57    1393    1394  # HT   OT  
+    1138      57    1393    1395  # HT   OT  
+    1139      57    1396    1397  # HT   OT  
+    1140      57    1396    1398  # HT   OT  
+    1141      57    1399    1400  # HT   OT  
+    1142      57    1399    1401  # HT   OT  
+    1143      57    1402    1403  # HT   OT  
+    1144      57    1402    1404  # HT   OT  
+    1145      57    1405    1406  # HT   OT  
+    1146      57    1405    1407  # HT   OT  
+    1147      57    1408    1409  # HT   OT  
+    1148      57    1408    1410  # HT   OT  
+    1149      57    1411    1412  # HT   OT  
+    1150      57    1411    1413  # HT   OT  
+    1151      57    1414    1415  # HT   OT  
+    1152      57    1414    1416  # HT   OT  
+    1153      57    1417    1418  # HT   OT  
+    1154      57    1417    1419  # HT   OT  
+    1155      57    1420    1421  # HT   OT  
+    1156      57    1420    1422  # HT   OT  
+    1157      57    1423    1424  # HT   OT  
+    1158      57    1423    1425  # HT   OT  
+    1159      57    1426    1427  # HT   OT  
+    1160      57    1426    1428  # HT   OT  
+    1161      57    1429    1430  # HT   OT  
+    1162      57    1429    1431  # HT   OT  
+    1163      57    1432    1433  # HT   OT  
+    1164      57    1432    1434  # HT   OT  
+    1165      57    1435    1436  # HT   OT  
+    1166      57    1435    1437  # HT   OT  
+    1167      57    1439    1440  # HT   OT  
+    1168      57    1439    1441  # HT   OT  
+    1169      57    1442    1443  # HT   OT  
+    1170      57    1442    1444  # HT   OT  
+    1171      57    1445    1446  # HT   OT  
+    1172      57    1445    1447  # HT   OT  
+    1173      57    1449    1450  # HT   OT  
+    1174      57    1449    1451  # HT   OT  
+    1175      57    1452    1453  # HT   OT  
+    1176      57    1452    1454  # HT   OT  
+    1177      57    1455    1456  # HT   OT  
+    1178      57    1455    1457  # HT   OT  
+    1179      57    1458    1459  # HT   OT  
+    1180      57    1458    1460  # HT   OT  
+    1181      57    1461    1462  # HT   OT  
+    1182      57    1461    1463  # HT   OT  
+    1183      57    1464    1465  # HT   OT  
+    1184      57    1464    1466  # HT   OT  
+    1185      57    1467    1468  # HT   OT  
+    1186      57    1467    1469  # HT   OT  
+    1187      57    1470    1471  # HT   OT  
+    1188      57    1470    1472  # HT   OT  
+    1189      57    1473    1474  # HT   OT  
+    1190      57    1473    1475  # HT   OT  
+    1191      57    1476    1477  # HT   OT  
+    1192      57    1476    1478  # HT   OT  
+    1193      57    1479    1480  # HT   OT  
+    1194      57    1479    1481  # HT   OT  
+    1195      57    1482    1483  # HT   OT  
+    1196      57    1482    1484  # HT   OT  
+    1197      57    1485    1486  # HT   OT  
+    1198      57    1485    1487  # HT   OT  
+    1199      57    1488    1489  # HT   OT  
+    1200      57    1488    1490  # HT   OT  
+    1201      57    1491    1492  # HT   OT  
+    1202      57    1491    1493  # HT   OT  
+    1203      57    1494    1495  # HT   OT  
+    1204      57    1494    1496  # HT   OT  
+    1205      57    1497    1498  # HT   OT  
+    1206      57    1497    1499  # HT   OT  
+    1207      57    1500    1501  # HT   OT  
+    1208      57    1500    1502  # HT   OT  
+    1209      57    1503    1504  # HT   OT  
+    1210      57    1503    1505  # HT   OT  
+    1211      57    1506    1507  # HT   OT  
+    1212      57    1506    1508  # HT   OT  
+    1213      57    1509    1510  # HT   OT  
+    1214      57    1509    1511  # HT   OT  
+    1215      57    1512    1513  # HT   OT  
+    1216      57    1512    1514  # HT   OT  
+    1217      57    1515    1516  # HT   OT  
+    1218      57    1515    1517  # HT   OT  
+    1219      57    1518    1519  # HT   OT  
+    1220      57    1518    1520  # HT   OT  
+    1221      57    1521    1522  # HT   OT  
+    1222      57    1521    1523  # HT   OT  
+    1223      57    1524    1525  # HT   OT  
+    1224      57    1524    1526  # HT   OT  
+    1225      57    1527    1528  # HT   OT  
+    1226      57    1527    1529  # HT   OT  
+    1227      57    1530    1531  # HT   OT  
+    1228      57    1530    1532  # HT   OT  
+    1229      57    1533    1534  # HT   OT  
+    1230      57    1533    1535  # HT   OT  
+    1231      57    1536    1537  # HT   OT  
+    1232      57    1536    1538  # HT   OT  
+    1233      57    1539    1540  # HT   OT  
+    1234      57    1539    1541  # HT   OT  
+    1235      57    1542    1543  # HT   OT  
+    1236      57    1542    1544  # HT   OT  
+    1237      57    1545    1546  # HT   OT  
+    1238      57    1545    1547  # HT   OT  
+    1239      57    1548    1549  # HT   OT  
+    1240      57    1548    1550  # HT   OT  
+    1241      57    1551    1552  # HT   OT  
+    1242      57    1551    1553  # HT   OT  
+    1243      57    1554    1555  # HT   OT  
+    1244      57    1554    1556  # HT   OT  
+    1245      57    1557    1558  # HT   OT  
+    1246      57    1557    1559  # HT   OT  
+    1247      57    1560    1561  # HT   OT  
+    1248      57    1560    1562  # HT   OT  
+    1249      57    1563    1564  # HT   OT  
+    1250      57    1563    1565  # HT   OT  
+    1251      57    1566    1567  # HT   OT  
+    1252      57    1566    1568  # HT   OT  
+    1253      57    1569    1570  # HT   OT  
+    1254      57    1569    1571  # HT   OT  
+    1255      57    1572    1573  # HT   OT  
+    1256      57    1572    1574  # HT   OT  
+    1257      57    1575    1576  # HT   OT  
+    1258      57    1575    1577  # HT   OT  
+    1259      57    1578    1579  # HT   OT  
+    1260      57    1578    1580  # HT   OT  
+    1261      57    1581    1582  # HT   OT  
+    1262      57    1581    1583  # HT   OT  
+    1263      57    1584    1585  # HT   OT  
+    1264      57    1584    1586  # HT   OT  
     1265      57    1587    1588  # HT   OT  
     1266      57    1587    1589  # HT   OT  
     1267      57    1590    1591  # HT   OT  
@@ -3441,54 +3441,54 @@ Bonds
     1304      57    1644    1646  # HT   OT  
     1305      57    1647    1648  # HT   OT  
     1306      57    1647    1649  # HT   OT  
-    1307      57    1651    1652  # HT   OT  
-    1308      57    1651    1653  # HT   OT  
-    1309      57    1654    1655  # HT   OT  
-    1310      57    1654    1656  # HT   OT  
-    1311      57    1657    1658  # HT   OT  
-    1312      57    1657    1659  # HT   OT  
-    1313      57    1660    1661  # HT   OT  
-    1314      57    1660    1662  # HT   OT  
-    1315      57    1663    1664  # HT   OT  
-    1316      57    1663    1665  # HT   OT  
-    1317      57    1666    1667  # HT   OT  
-    1318      57    1666    1668  # HT   OT  
-    1319      57    1669    1670  # HT   OT  
-    1320      57    1669    1671  # HT   OT  
-    1321      57    1672    1673  # HT   OT  
-    1322      57    1672    1674  # HT   OT  
-    1323      57    1675    1676  # HT   OT  
-    1324      57    1675    1677  # HT   OT  
-    1325      57    1678    1679  # HT   OT  
-    1326      57    1678    1680  # HT   OT  
-    1327      57    1681    1682  # HT   OT  
-    1328      57    1681    1683  # HT   OT  
-    1329      57    1684    1685  # HT   OT  
-    1330      57    1684    1686  # HT   OT  
-    1331      57    1687    1688  # HT   OT  
-    1332      57    1687    1689  # HT   OT  
-    1333      57    1690    1691  # HT   OT  
-    1334      57    1690    1692  # HT   OT  
-    1335      57    1693    1694  # HT   OT  
-    1336      57    1693    1695  # HT   OT  
-    1337      57    1696    1697  # HT   OT  
-    1338      57    1696    1698  # HT   OT  
-    1339      57    1699    1700  # HT   OT  
-    1340      57    1699    1701  # HT   OT  
-    1341      57    1702    1703  # HT   OT  
-    1342      57    1702    1704  # HT   OT  
-    1343      57    1705    1706  # HT   OT  
-    1344      57    1705    1707  # HT   OT  
-    1345      57    1708    1709  # HT   OT  
-    1346      57    1708    1710  # HT   OT  
-    1347      57    1711    1712  # HT   OT  
-    1348      57    1711    1713  # HT   OT  
-    1349      57    1714    1715  # HT   OT  
-    1350      57    1714    1716  # HT   OT  
-    1351      57    1717    1718  # HT   OT  
-    1352      57    1717    1719  # HT   OT  
-    1353      57    1720    1721  # HT   OT  
-    1354      57    1720    1722  # HT   OT  
+    1307      57    1650    1651  # HT   OT  
+    1308      57    1650    1652  # HT   OT  
+    1309      57    1653    1654  # HT   OT  
+    1310      57    1653    1655  # HT   OT  
+    1311      57    1656    1657  # HT   OT  
+    1312      57    1656    1658  # HT   OT  
+    1313      57    1659    1660  # HT   OT  
+    1314      57    1659    1661  # HT   OT  
+    1315      57    1662    1663  # HT   OT  
+    1316      57    1662    1664  # HT   OT  
+    1317      57    1665    1666  # HT   OT  
+    1318      57    1665    1667  # HT   OT  
+    1319      57    1668    1669  # HT   OT  
+    1320      57    1668    1670  # HT   OT  
+    1321      57    1671    1672  # HT   OT  
+    1322      57    1671    1673  # HT   OT  
+    1323      57    1674    1675  # HT   OT  
+    1324      57    1674    1676  # HT   OT  
+    1325      57    1677    1678  # HT   OT  
+    1326      57    1677    1679  # HT   OT  
+    1327      57    1680    1681  # HT   OT  
+    1328      57    1680    1682  # HT   OT  
+    1329      57    1683    1684  # HT   OT  
+    1330      57    1683    1685  # HT   OT  
+    1331      57    1686    1687  # HT   OT  
+    1332      57    1686    1688  # HT   OT  
+    1333      57    1689    1690  # HT   OT  
+    1334      57    1689    1691  # HT   OT  
+    1335      57    1692    1693  # HT   OT  
+    1336      57    1692    1694  # HT   OT  
+    1337      57    1695    1696  # HT   OT  
+    1338      57    1695    1697  # HT   OT  
+    1339      57    1698    1699  # HT   OT  
+    1340      57    1698    1700  # HT   OT  
+    1341      57    1701    1702  # HT   OT  
+    1342      57    1701    1703  # HT   OT  
+    1343      57    1704    1705  # HT   OT  
+    1344      57    1704    1706  # HT   OT  
+    1345      57    1707    1708  # HT   OT  
+    1346      57    1707    1709  # HT   OT  
+    1347      57    1710    1711  # HT   OT  
+    1348      57    1710    1712  # HT   OT  
+    1349      57    1713    1714  # HT   OT  
+    1350      57    1713    1715  # HT   OT  
+    1351      57    1716    1717  # HT   OT  
+    1352      57    1716    1718  # HT   OT  
+    1353      57    1719    1720  # HT   OT  
+    1354      57    1719    1721  # HT   OT  
     1355      57    1723    1724  # HT   OT  
     1356      57    1723    1725  # HT   OT  
     1357      57    1726    1727  # HT   OT  
@@ -3599,42 +3599,42 @@ Bonds
     1462      57    1882    1884  # HT   OT  
     1463      57    1885    1886  # HT   OT  
     1464      57    1885    1887  # HT   OT  
-    1465      57    1888    1889  # HT   OT  
-    1466      57    1888    1890  # HT   OT  
-    1467      57    1891    1892  # HT   OT  
-    1468      57    1891    1893  # HT   OT  
-    1469      57    1894    1895  # HT   OT  
-    1470      57    1894    1896  # HT   OT  
-    1471      57    1897    1898  # HT   OT  
-    1472      57    1897    1899  # HT   OT  
-    1473      57    1900    1901  # HT   OT  
-    1474      57    1900    1902  # HT   OT  
-    1475      57    1903    1904  # HT   OT  
-    1476      57    1903    1905  # HT   OT  
-    1477      57    1906    1907  # HT   OT  
-    1478      57    1906    1908  # HT   OT  
-    1479      57    1909    1910  # HT   OT  
-    1480      57    1909    1911  # HT   OT  
-    1481      57    1913    1914  # HT   OT  
-    1482      57    1913    1915  # HT   OT  
-    1483      57    1916    1917  # HT   OT  
-    1484      57    1916    1918  # HT   OT  
-    1485      57    1919    1920  # HT   OT  
-    1486      57    1919    1921  # HT   OT  
-    1487      57    1922    1923  # HT   OT  
-    1488      57    1922    1924  # HT   OT  
-    1489      57    1925    1926  # HT   OT  
-    1490      57    1925    1927  # HT   OT  
-    1491      57    1928    1929  # HT   OT  
-    1492      57    1928    1930  # HT   OT  
-    1493      57    1931    1932  # HT   OT  
-    1494      57    1931    1933  # HT   OT  
-    1495      57    1934    1935  # HT   OT  
-    1496      57    1934    1936  # HT   OT  
-    1497      57    1937    1938  # HT   OT  
-    1498      57    1937    1939  # HT   OT  
-    1499      57    1940    1941  # HT   OT  
-    1500      57    1940    1942  # HT   OT  
+    1465      57    1889    1890  # HT   OT  
+    1466      57    1889    1891  # HT   OT  
+    1467      57    1892    1893  # HT   OT  
+    1468      57    1892    1894  # HT   OT  
+    1469      57    1896    1897  # HT   OT  
+    1470      57    1896    1898  # HT   OT  
+    1471      57    1899    1900  # HT   OT  
+    1472      57    1899    1901  # HT   OT  
+    1473      57    1902    1903  # HT   OT  
+    1474      57    1902    1904  # HT   OT  
+    1475      57    1905    1906  # HT   OT  
+    1476      57    1905    1907  # HT   OT  
+    1477      57    1908    1909  # HT   OT  
+    1478      57    1908    1910  # HT   OT  
+    1479      57    1911    1912  # HT   OT  
+    1480      57    1911    1913  # HT   OT  
+    1481      57    1914    1915  # HT   OT  
+    1482      57    1914    1916  # HT   OT  
+    1483      57    1917    1918  # HT   OT  
+    1484      57    1917    1919  # HT   OT  
+    1485      57    1920    1921  # HT   OT  
+    1486      57    1920    1922  # HT   OT  
+    1487      57    1923    1924  # HT   OT  
+    1488      57    1923    1925  # HT   OT  
+    1489      57    1926    1927  # HT   OT  
+    1490      57    1926    1928  # HT   OT  
+    1491      57    1929    1930  # HT   OT  
+    1492      57    1929    1931  # HT   OT  
+    1493      57    1932    1933  # HT   OT  
+    1494      57    1932    1934  # HT   OT  
+    1495      57    1935    1936  # HT   OT  
+    1496      57    1935    1937  # HT   OT  
+    1497      57    1938    1939  # HT   OT  
+    1498      57    1938    1940  # HT   OT  
+    1499      57    1941    1942  # HT   OT  
+    1500      57    1941    1943  # HT   OT  
     1501      57    1944    1945  # HT   OT  
     1502      57    1944    1946  # HT   OT  
     1503      57    1947    1948  # HT   OT  
@@ -3643,10 +3643,10 @@ Bonds
     1506      57    1950    1952  # HT   OT  
     1507      57    1953    1954  # HT   OT  
     1508      57    1953    1955  # HT   OT  
-    1509      57    1957    1958  # HT   OT  
-    1510      57    1957    1959  # HT   OT  
-    1511      57    1960    1961  # HT   OT  
-    1512      57    1960    1962  # HT   OT  
+    1509      57    1956    1957  # HT   OT  
+    1510      57    1956    1958  # HT   OT  
+    1511      57    1959    1960  # HT   OT  
+    1512      57    1959    1961  # HT   OT  
     1513      57    1963    1964  # HT   OT  
     1514      57    1963    1965  # HT   OT  
     1515      57    1966    1967  # HT   OT  
@@ -4810,40 +4810,40 @@ Angles
     1035      93     583     582     584  # HT   OT   HT  
     1036      93     586     585     587  # HT   OT   HT  
     1037      93     589     588     590  # HT   OT   HT  
-    1038      93     593     592     594  # HT   OT   HT  
-    1039      93     596     595     597  # HT   OT   HT  
-    1040      93     599     598     600  # HT   OT   HT  
-    1041      93     602     601     603  # HT   OT   HT  
-    1042      93     605     604     606  # HT   OT   HT  
-    1043      93     608     607     609  # HT   OT   HT  
-    1044      93     611     610     612  # HT   OT   HT  
-    1045      93     614     613     615  # HT   OT   HT  
-    1046      93     617     616     618  # HT   OT   HT  
-    1047      93     620     619     621  # HT   OT   HT  
-    1048      93     623     622     624  # HT   OT   HT  
-    1049      93     626     625     627  # HT   OT   HT  
-    1050      93     629     628     630  # HT   OT   HT  
-    1051      93     632     631     633  # HT   OT   HT  
-    1052      93     635     634     636  # HT   OT   HT  
-    1053      93     638     637     639  # HT   OT   HT  
-    1054      93     641     640     642  # HT   OT   HT  
-    1055      93     644     643     645  # HT   OT   HT  
-    1056      93     647     646     648  # HT   OT   HT  
-    1057      93     650     649     651  # HT   OT   HT  
-    1058      93     653     652     654  # HT   OT   HT  
-    1059      93     656     655     657  # HT   OT   HT  
-    1060      93     659     658     660  # HT   OT   HT  
-    1061      93     662     661     663  # HT   OT   HT  
-    1062      93     665     664     666  # HT   OT   HT  
-    1063      93     668     667     669  # HT   OT   HT  
-    1064      93     671     670     672  # HT   OT   HT  
-    1065      93     674     673     675  # HT   OT   HT  
-    1066      93     677     676     678  # HT   OT   HT  
-    1067      93     680     679     681  # HT   OT   HT  
-    1068      93     683     682     684  # HT   OT   HT  
-    1069      93     686     685     687  # HT   OT   HT  
-    1070      93     689     688     690  # HT   OT   HT  
-    1071      93     692     691     693  # HT   OT   HT  
+    1038      93     592     591     593  # HT   OT   HT  
+    1039      93     595     594     596  # HT   OT   HT  
+    1040      93     598     597     599  # HT   OT   HT  
+    1041      93     601     600     602  # HT   OT   HT  
+    1042      93     604     603     605  # HT   OT   HT  
+    1043      93     607     606     608  # HT   OT   HT  
+    1044      93     610     609     611  # HT   OT   HT  
+    1045      93     613     612     614  # HT   OT   HT  
+    1046      93     616     615     617  # HT   OT   HT  
+    1047      93     619     618     620  # HT   OT   HT  
+    1048      93     622     621     623  # HT   OT   HT  
+    1049      93     625     624     626  # HT   OT   HT  
+    1050      93     628     627     629  # HT   OT   HT  
+    1051      93     631     630     632  # HT   OT   HT  
+    1052      93     634     633     635  # HT   OT   HT  
+    1053      93     637     636     638  # HT   OT   HT  
+    1054      93     640     639     641  # HT   OT   HT  
+    1055      93     643     642     644  # HT   OT   HT  
+    1056      93     646     645     647  # HT   OT   HT  
+    1057      93     649     648     650  # HT   OT   HT  
+    1058      93     652     651     653  # HT   OT   HT  
+    1059      93     655     654     656  # HT   OT   HT  
+    1060      93     658     657     659  # HT   OT   HT  
+    1061      93     661     660     662  # HT   OT   HT  
+    1062      93     664     663     665  # HT   OT   HT  
+    1063      93     667     666     668  # HT   OT   HT  
+    1064      93     670     669     671  # HT   OT   HT  
+    1065      93     673     672     674  # HT   OT   HT  
+    1066      93     676     675     677  # HT   OT   HT  
+    1067      93     679     678     680  # HT   OT   HT  
+    1068      93     682     681     683  # HT   OT   HT  
+    1069      93     685     684     686  # HT   OT   HT  
+    1070      93     688     687     689  # HT   OT   HT  
+    1071      93     691     690     692  # HT   OT   HT  
     1072      93     695     694     696  # HT   OT   HT  
     1073      93     698     697     699  # HT   OT   HT  
     1074      93     701     700     702  # HT   OT   HT  
@@ -4884,22 +4884,22 @@ Angles
     1109      93     806     805     807  # HT   OT   HT  
     1110      93     809     808     810  # HT   OT   HT  
     1111      93     812     811     813  # HT   OT   HT  
-    1112      93     815     814     816  # HT   OT   HT  
-    1113      93     818     817     819  # HT   OT   HT  
-    1114      93     821     820     822  # HT   OT   HT  
-    1115      93     824     823     825  # HT   OT   HT  
-    1116      93     827     826     828  # HT   OT   HT  
-    1117      93     830     829     831  # HT   OT   HT  
-    1118      93     833     832     834  # HT   OT   HT  
-    1119      93     836     835     837  # HT   OT   HT  
-    1120      93     839     838     840  # HT   OT   HT  
-    1121      93     842     841     843  # HT   OT   HT  
-    1122      93     845     844     846  # HT   OT   HT  
+    1112      93     816     815     817  # HT   OT   HT  
+    1113      93     819     818     820  # HT   OT   HT  
+    1114      93     822     821     823  # HT   OT   HT  
+    1115      93     825     824     826  # HT   OT   HT  
+    1116      93     828     827     829  # HT   OT   HT  
+    1117      93     831     830     832  # HT   OT   HT  
+    1118      93     834     833     835  # HT   OT   HT  
+    1119      93     837     836     838  # HT   OT   HT  
+    1120      93     840     839     841  # HT   OT   HT  
+    1121      93     843     842     844  # HT   OT   HT  
+    1122      93     846     845     847  # HT   OT   HT  
     1123      93     849     848     850  # HT   OT   HT  
     1124      93     852     851     853  # HT   OT   HT  
     1125      93     855     854     856  # HT   OT   HT  
     1126      93     858     857     859  # HT   OT   HT  
-    1127      93     862     861     863  # HT   OT   HT  
+    1127      93     861     860     862  # HT   OT   HT  
     1128      93     865     864     866  # HT   OT   HT  
     1129      93     868     867     869  # HT   OT   HT  
     1130      93     871     870     872  # HT   OT   HT  
@@ -4913,35 +4913,35 @@ Angles
     1138      93     895     894     896  # HT   OT   HT  
     1139      93     898     897     899  # HT   OT   HT  
     1140      93     901     900     902  # HT   OT   HT  
-    1141      93     905     904     906  # HT   OT   HT  
-    1142      93     908     907     909  # HT   OT   HT  
-    1143      93     911     910     912  # HT   OT   HT  
-    1144      93     914     913     915  # HT   OT   HT  
-    1145      93     917     916     918  # HT   OT   HT  
-    1146      93     920     919     921  # HT   OT   HT  
-    1147      93     923     922     924  # HT   OT   HT  
-    1148      93     926     925     927  # HT   OT   HT  
-    1149      93     929     928     930  # HT   OT   HT  
-    1150      93     932     931     933  # HT   OT   HT  
-    1151      93     935     934     936  # HT   OT   HT  
-    1152      93     938     937     939  # HT   OT   HT  
-    1153      93     941     940     942  # HT   OT   HT  
-    1154      93     944     943     945  # HT   OT   HT  
-    1155      93     947     946     948  # HT   OT   HT  
-    1156      93     950     949     951  # HT   OT   HT  
-    1157      93     953     952     954  # HT   OT   HT  
-    1158      93     956     955     957  # HT   OT   HT  
-    1159      93     960     959     961  # HT   OT   HT  
-    1160      93     963     962     964  # HT   OT   HT  
-    1161      93     966     965     967  # HT   OT   HT  
-    1162      93     969     968     970  # HT   OT   HT  
-    1163      93     972     971     973  # HT   OT   HT  
-    1164      93     975     974     976  # HT   OT   HT  
-    1165      93     978     977     979  # HT   OT   HT  
-    1166      93     981     980     982  # HT   OT   HT  
-    1167      93     984     983     985  # HT   OT   HT  
-    1168      93     987     986     988  # HT   OT   HT  
-    1169      93     990     989     991  # HT   OT   HT  
+    1141      93     904     903     905  # HT   OT   HT  
+    1142      93     907     906     908  # HT   OT   HT  
+    1143      93     910     909     911  # HT   OT   HT  
+    1144      93     913     912     914  # HT   OT   HT  
+    1145      93     916     915     917  # HT   OT   HT  
+    1146      93     919     918     920  # HT   OT   HT  
+    1147      93     922     921     923  # HT   OT   HT  
+    1148      93     925     924     926  # HT   OT   HT  
+    1149      93     928     927     929  # HT   OT   HT  
+    1150      93     931     930     932  # HT   OT   HT  
+    1151      93     934     933     935  # HT   OT   HT  
+    1152      93     937     936     938  # HT   OT   HT  
+    1153      93     940     939     941  # HT   OT   HT  
+    1154      93     943     942     944  # HT   OT   HT  
+    1155      93     946     945     947  # HT   OT   HT  
+    1156      93     949     948     950  # HT   OT   HT  
+    1157      93     952     951     953  # HT   OT   HT  
+    1158      93     955     954     956  # HT   OT   HT  
+    1159      93     958     957     959  # HT   OT   HT  
+    1160      93     961     960     962  # HT   OT   HT  
+    1161      93     964     963     965  # HT   OT   HT  
+    1162      93     967     966     968  # HT   OT   HT  
+    1163      93     970     969     971  # HT   OT   HT  
+    1164      93     973     972     974  # HT   OT   HT  
+    1165      93     976     975     977  # HT   OT   HT  
+    1166      93     979     978     980  # HT   OT   HT  
+    1167      93     982     981     983  # HT   OT   HT  
+    1168      93     986     985     987  # HT   OT   HT  
+    1169      93     989     988     990  # HT   OT   HT  
     1170      93     993     992     994  # HT   OT   HT  
     1171      93     996     995     997  # HT   OT   HT  
     1172      93     999     998    1000  # HT   OT   HT  
@@ -4957,25 +4957,25 @@ Angles
     1182      93    1029    1028    1030  # HT   OT   HT  
     1183      93    1032    1031    1033  # HT   OT   HT  
     1184      93    1035    1034    1036  # HT   OT   HT  
-    1185      93    1039    1038    1040  # HT   OT   HT  
-    1186      93    1042    1041    1043  # HT   OT   HT  
-    1187      93    1045    1044    1046  # HT   OT   HT  
-    1188      93    1048    1047    1049  # HT   OT   HT  
-    1189      93    1051    1050    1052  # HT   OT   HT  
-    1190      93    1054    1053    1055  # HT   OT   HT  
-    1191      93    1057    1056    1058  # HT   OT   HT  
-    1192      93    1060    1059    1061  # HT   OT   HT  
-    1193      93    1063    1062    1064  # HT   OT   HT  
-    1194      93    1066    1065    1067  # HT   OT   HT  
-    1195      93    1069    1068    1070  # HT   OT   HT  
-    1196      93    1072    1071    1073  # HT   OT   HT  
-    1197      93    1075    1074    1076  # HT   OT   HT  
-    1198      93    1078    1077    1079  # HT   OT   HT  
-    1199      93    1081    1080    1082  # HT   OT   HT  
-    1200      93    1084    1083    1085  # HT   OT   HT  
-    1201      93    1087    1086    1088  # HT   OT   HT  
-    1202      93    1090    1089    1091  # HT   OT   HT  
-    1203      93    1093    1092    1094  # HT   OT   HT  
+    1185      93    1038    1037    1039  # HT   OT   HT  
+    1186      93    1041    1040    1042  # HT   OT   HT  
+    1187      93    1044    1043    1045  # HT   OT   HT  
+    1188      93    1047    1046    1048  # HT   OT   HT  
+    1189      93    1050    1049    1051  # HT   OT   HT  
+    1190      93    1053    1052    1054  # HT   OT   HT  
+    1191      93    1056    1055    1057  # HT   OT   HT  
+    1192      93    1059    1058    1060  # HT   OT   HT  
+    1193      93    1062    1061    1063  # HT   OT   HT  
+    1194      93    1065    1064    1066  # HT   OT   HT  
+    1195      93    1068    1067    1069  # HT   OT   HT  
+    1196      93    1071    1070    1072  # HT   OT   HT  
+    1197      93    1074    1073    1075  # HT   OT   HT  
+    1198      93    1077    1076    1078  # HT   OT   HT  
+    1199      93    1080    1079    1081  # HT   OT   HT  
+    1200      93    1083    1082    1084  # HT   OT   HT  
+    1201      93    1086    1085    1087  # HT   OT   HT  
+    1202      93    1089    1088    1090  # HT   OT   HT  
+    1203      93    1092    1091    1093  # HT   OT   HT  
     1204      93    1096    1095    1097  # HT   OT   HT  
     1205      93    1099    1098    1100  # HT   OT   HT  
     1206      93    1102    1101    1103  # HT   OT   HT  
@@ -4986,158 +4986,158 @@ Angles
     1211      93    1117    1116    1118  # HT   OT   HT  
     1212      93    1120    1119    1121  # HT   OT   HT  
     1213      93    1123    1122    1124  # HT   OT   HT  
-    1214      93    1126    1125    1127  # HT   OT   HT  
-    1215      93    1129    1128    1130  # HT   OT   HT  
-    1216      93    1132    1131    1133  # HT   OT   HT  
-    1217      93    1135    1134    1136  # HT   OT   HT  
-    1218      93    1138    1137    1139  # HT   OT   HT  
-    1219      93    1141    1140    1142  # HT   OT   HT  
-    1220      93    1144    1143    1145  # HT   OT   HT  
-    1221      93    1147    1146    1148  # HT   OT   HT  
-    1222      93    1150    1149    1151  # HT   OT   HT  
-    1223      93    1153    1152    1154  # HT   OT   HT  
-    1224      93    1156    1155    1157  # HT   OT   HT  
-    1225      93    1159    1158    1160  # HT   OT   HT  
-    1226      93    1162    1161    1163  # HT   OT   HT  
-    1227      93    1165    1164    1166  # HT   OT   HT  
-    1228      93    1168    1167    1169  # HT   OT   HT  
-    1229      93    1171    1170    1172  # HT   OT   HT  
-    1230      93    1174    1173    1175  # HT   OT   HT  
-    1231      93    1177    1176    1178  # HT   OT   HT  
-    1232      93    1180    1179    1181  # HT   OT   HT  
-    1233      93    1183    1182    1184  # HT   OT   HT  
-    1234      93    1186    1185    1187  # HT   OT   HT  
-    1235      93    1189    1188    1190  # HT   OT   HT  
-    1236      93    1192    1191    1193  # HT   OT   HT  
-    1237      93    1195    1194    1196  # HT   OT   HT  
-    1238      93    1198    1197    1199  # HT   OT   HT  
-    1239      93    1201    1200    1202  # HT   OT   HT  
-    1240      93    1204    1203    1205  # HT   OT   HT  
-    1241      93    1207    1206    1208  # HT   OT   HT  
-    1242      93    1210    1209    1211  # HT   OT   HT  
-    1243      93    1213    1212    1214  # HT   OT   HT  
-    1244      93    1216    1215    1217  # HT   OT   HT  
-    1245      93    1219    1218    1220  # HT   OT   HT  
-    1246      93    1222    1221    1223  # HT   OT   HT  
-    1247      93    1225    1224    1226  # HT   OT   HT  
-    1248      93    1228    1227    1229  # HT   OT   HT  
-    1249      93    1231    1230    1232  # HT   OT   HT  
-    1250      93    1234    1233    1235  # HT   OT   HT  
-    1251      93    1237    1236    1238  # HT   OT   HT  
-    1252      93    1240    1239    1241  # HT   OT   HT  
-    1253      93    1243    1242    1244  # HT   OT   HT  
-    1254      93    1246    1245    1247  # HT   OT   HT  
-    1255      93    1249    1248    1250  # HT   OT   HT  
-    1256      93    1252    1251    1253  # HT   OT   HT  
-    1257      93    1255    1254    1256  # HT   OT   HT  
-    1258      93    1258    1257    1259  # HT   OT   HT  
-    1259      93    1262    1261    1263  # HT   OT   HT  
-    1260      93    1265    1264    1266  # HT   OT   HT  
-    1261      93    1268    1267    1269  # HT   OT   HT  
-    1262      93    1271    1270    1272  # HT   OT   HT  
-    1263      93    1274    1273    1275  # HT   OT   HT  
-    1264      93    1277    1276    1278  # HT   OT   HT  
-    1265      93    1280    1279    1281  # HT   OT   HT  
-    1266      93    1283    1282    1284  # HT   OT   HT  
-    1267      93    1286    1285    1287  # HT   OT   HT  
-    1268      93    1289    1288    1290  # HT   OT   HT  
-    1269      93    1292    1291    1293  # HT   OT   HT  
-    1270      93    1295    1294    1296  # HT   OT   HT  
-    1271      93    1298    1297    1299  # HT   OT   HT  
-    1272      93    1301    1300    1302  # HT   OT   HT  
-    1273      93    1304    1303    1305  # HT   OT   HT  
-    1274      93    1307    1306    1308  # HT   OT   HT  
-    1275      93    1310    1309    1311  # HT   OT   HT  
-    1276      93    1314    1313    1315  # HT   OT   HT  
-    1277      93    1317    1316    1318  # HT   OT   HT  
-    1278      93    1320    1319    1321  # HT   OT   HT  
-    1279      93    1323    1322    1324  # HT   OT   HT  
-    1280      93    1326    1325    1327  # HT   OT   HT  
-    1281      93    1329    1328    1330  # HT   OT   HT  
-    1282      93    1332    1331    1333  # HT   OT   HT  
-    1283      93    1335    1334    1336  # HT   OT   HT  
-    1284      93    1338    1337    1339  # HT   OT   HT  
-    1285      93    1341    1340    1342  # HT   OT   HT  
-    1286      93    1344    1343    1345  # HT   OT   HT  
-    1287      93    1347    1346    1348  # HT   OT   HT  
-    1288      93    1350    1349    1351  # HT   OT   HT  
-    1289      93    1353    1352    1354  # HT   OT   HT  
-    1290      93    1356    1355    1357  # HT   OT   HT  
-    1291      93    1359    1358    1360  # HT   OT   HT  
-    1292      93    1362    1361    1363  # HT   OT   HT  
-    1293      93    1365    1364    1366  # HT   OT   HT  
-    1294      93    1368    1367    1369  # HT   OT   HT  
-    1295      93    1371    1370    1372  # HT   OT   HT  
-    1296      93    1374    1373    1375  # HT   OT   HT  
-    1297      93    1377    1376    1378  # HT   OT   HT  
-    1298      93    1380    1379    1381  # HT   OT   HT  
-    1299      93    1383    1382    1384  # HT   OT   HT  
-    1300      93    1386    1385    1387  # HT   OT   HT  
-    1301      93    1389    1388    1390  # HT   OT   HT  
-    1302      93    1392    1391    1393  # HT   OT   HT  
-    1303      93    1395    1394    1396  # HT   OT   HT  
-    1304      93    1398    1397    1399  # HT   OT   HT  
-    1305      93    1401    1400    1402  # HT   OT   HT  
-    1306      93    1404    1403    1405  # HT   OT   HT  
-    1307      93    1407    1406    1408  # HT   OT   HT  
-    1308      93    1410    1409    1411  # HT   OT   HT  
-    1309      93    1413    1412    1414  # HT   OT   HT  
-    1310      93    1416    1415    1417  # HT   OT   HT  
-    1311      93    1419    1418    1420  # HT   OT   HT  
-    1312      93    1422    1421    1423  # HT   OT   HT  
-    1313      93    1425    1424    1426  # HT   OT   HT  
-    1314      93    1428    1427    1429  # HT   OT   HT  
-    1315      93    1431    1430    1432  # HT   OT   HT  
-    1316      93    1434    1433    1435  # HT   OT   HT  
-    1317      93    1437    1436    1438  # HT   OT   HT  
-    1318      93    1440    1439    1441  # HT   OT   HT  
-    1319      93    1443    1442    1444  # HT   OT   HT  
-    1320      93    1447    1446    1448  # HT   OT   HT  
-    1321      93    1450    1449    1451  # HT   OT   HT  
-    1322      93    1453    1452    1454  # HT   OT   HT  
-    1323      93    1456    1455    1457  # HT   OT   HT  
-    1324      93    1459    1458    1460  # HT   OT   HT  
-    1325      93    1462    1461    1463  # HT   OT   HT  
-    1326      93    1465    1464    1466  # HT   OT   HT  
-    1327      93    1468    1467    1469  # HT   OT   HT  
-    1328      93    1471    1470    1472  # HT   OT   HT  
-    1329      93    1474    1473    1475  # HT   OT   HT  
-    1330      93    1477    1476    1478  # HT   OT   HT  
-    1331      93    1480    1479    1481  # HT   OT   HT  
-    1332      93    1483    1482    1484  # HT   OT   HT  
-    1333      93    1486    1485    1487  # HT   OT   HT  
-    1334      93    1489    1488    1490  # HT   OT   HT  
-    1335      93    1492    1491    1493  # HT   OT   HT  
-    1336      93    1495    1494    1496  # HT   OT   HT  
-    1337      93    1498    1497    1499  # HT   OT   HT  
-    1338      93    1502    1501    1503  # HT   OT   HT  
-    1339      93    1505    1504    1506  # HT   OT   HT  
-    1340      93    1508    1507    1509  # HT   OT   HT  
-    1341      93    1511    1510    1512  # HT   OT   HT  
-    1342      93    1514    1513    1515  # HT   OT   HT  
-    1343      93    1517    1516    1518  # HT   OT   HT  
-    1344      93    1520    1519    1521  # HT   OT   HT  
-    1345      93    1523    1522    1524  # HT   OT   HT  
-    1346      93    1526    1525    1527  # HT   OT   HT  
-    1347      93    1529    1528    1530  # HT   OT   HT  
-    1348      93    1532    1531    1533  # HT   OT   HT  
-    1349      93    1535    1534    1536  # HT   OT   HT  
-    1350      93    1538    1537    1539  # HT   OT   HT  
-    1351      93    1541    1540    1542  # HT   OT   HT  
-    1352      93    1544    1543    1545  # HT   OT   HT  
-    1353      93    1547    1546    1548  # HT   OT   HT  
-    1354      93    1550    1549    1551  # HT   OT   HT  
-    1355      93    1553    1552    1554  # HT   OT   HT  
-    1356      93    1556    1555    1557  # HT   OT   HT  
-    1357      93    1559    1558    1560  # HT   OT   HT  
-    1358      93    1562    1561    1563  # HT   OT   HT  
-    1359      93    1565    1564    1566  # HT   OT   HT  
-    1360      93    1568    1567    1569  # HT   OT   HT  
-    1361      93    1571    1570    1572  # HT   OT   HT  
-    1362      93    1575    1574    1576  # HT   OT   HT  
-    1363      93    1578    1577    1579  # HT   OT   HT  
-    1364      93    1581    1580    1582  # HT   OT   HT  
-    1365      93    1584    1583    1585  # HT   OT   HT  
+    1214      93    1127    1126    1128  # HT   OT   HT  
+    1215      93    1130    1129    1131  # HT   OT   HT  
+    1216      93    1133    1132    1134  # HT   OT   HT  
+    1217      93    1136    1135    1137  # HT   OT   HT  
+    1218      93    1139    1138    1140  # HT   OT   HT  
+    1219      93    1142    1141    1143  # HT   OT   HT  
+    1220      93    1145    1144    1146  # HT   OT   HT  
+    1221      93    1148    1147    1149  # HT   OT   HT  
+    1222      93    1151    1150    1152  # HT   OT   HT  
+    1223      93    1154    1153    1155  # HT   OT   HT  
+    1224      93    1157    1156    1158  # HT   OT   HT  
+    1225      93    1160    1159    1161  # HT   OT   HT  
+    1226      93    1163    1162    1164  # HT   OT   HT  
+    1227      93    1166    1165    1167  # HT   OT   HT  
+    1228      93    1169    1168    1170  # HT   OT   HT  
+    1229      93    1172    1171    1173  # HT   OT   HT  
+    1230      93    1175    1174    1176  # HT   OT   HT  
+    1231      93    1178    1177    1179  # HT   OT   HT  
+    1232      93    1181    1180    1182  # HT   OT   HT  
+    1233      93    1184    1183    1185  # HT   OT   HT  
+    1234      93    1187    1186    1188  # HT   OT   HT  
+    1235      93    1190    1189    1191  # HT   OT   HT  
+    1236      93    1193    1192    1194  # HT   OT   HT  
+    1237      93    1196    1195    1197  # HT   OT   HT  
+    1238      93    1199    1198    1200  # HT   OT   HT  
+    1239      93    1202    1201    1203  # HT   OT   HT  
+    1240      93    1206    1205    1207  # HT   OT   HT  
+    1241      93    1209    1208    1210  # HT   OT   HT  
+    1242      93    1212    1211    1213  # HT   OT   HT  
+    1243      93    1215    1214    1216  # HT   OT   HT  
+    1244      93    1219    1218    1220  # HT   OT   HT  
+    1245      93    1222    1221    1223  # HT   OT   HT  
+    1246      93    1225    1224    1226  # HT   OT   HT  
+    1247      93    1228    1227    1229  # HT   OT   HT  
+    1248      93    1231    1230    1232  # HT   OT   HT  
+    1249      93    1234    1233    1235  # HT   OT   HT  
+    1250      93    1237    1236    1238  # HT   OT   HT  
+    1251      93    1240    1239    1241  # HT   OT   HT  
+    1252      93    1243    1242    1244  # HT   OT   HT  
+    1253      93    1246    1245    1247  # HT   OT   HT  
+    1254      93    1249    1248    1250  # HT   OT   HT  
+    1255      93    1252    1251    1253  # HT   OT   HT  
+    1256      93    1255    1254    1256  # HT   OT   HT  
+    1257      93    1258    1257    1259  # HT   OT   HT  
+    1258      93    1261    1260    1262  # HT   OT   HT  
+    1259      93    1264    1263    1265  # HT   OT   HT  
+    1260      93    1267    1266    1268  # HT   OT   HT  
+    1261      93    1270    1269    1271  # HT   OT   HT  
+    1262      93    1273    1272    1274  # HT   OT   HT  
+    1263      93    1276    1275    1277  # HT   OT   HT  
+    1264      93    1279    1278    1280  # HT   OT   HT  
+    1265      93    1282    1281    1283  # HT   OT   HT  
+    1266      93    1285    1284    1286  # HT   OT   HT  
+    1267      93    1288    1287    1289  # HT   OT   HT  
+    1268      93    1291    1290    1292  # HT   OT   HT  
+    1269      93    1294    1293    1295  # HT   OT   HT  
+    1270      93    1297    1296    1298  # HT   OT   HT  
+    1271      93    1300    1299    1301  # HT   OT   HT  
+    1272      93    1303    1302    1304  # HT   OT   HT  
+    1273      93    1306    1305    1307  # HT   OT   HT  
+    1274      93    1309    1308    1310  # HT   OT   HT  
+    1275      93    1312    1311    1313  # HT   OT   HT  
+    1276      93    1315    1314    1316  # HT   OT   HT  
+    1277      93    1318    1317    1319  # HT   OT   HT  
+    1278      93    1321    1320    1322  # HT   OT   HT  
+    1279      93    1324    1323    1325  # HT   OT   HT  
+    1280      93    1327    1326    1328  # HT   OT   HT  
+    1281      93    1330    1329    1331  # HT   OT   HT  
+    1282      93    1333    1332    1334  # HT   OT   HT  
+    1283      93    1336    1335    1337  # HT   OT   HT  
+    1284      93    1339    1338    1340  # HT   OT   HT  
+    1285      93    1342    1341    1343  # HT   OT   HT  
+    1286      93    1345    1344    1346  # HT   OT   HT  
+    1287      93    1349    1348    1350  # HT   OT   HT  
+    1288      93    1352    1351    1353  # HT   OT   HT  
+    1289      93    1355    1354    1356  # HT   OT   HT  
+    1290      93    1358    1357    1359  # HT   OT   HT  
+    1291      93    1361    1360    1362  # HT   OT   HT  
+    1292      93    1364    1363    1365  # HT   OT   HT  
+    1293      93    1367    1366    1368  # HT   OT   HT  
+    1294      93    1370    1369    1371  # HT   OT   HT  
+    1295      93    1373    1372    1374  # HT   OT   HT  
+    1296      93    1376    1375    1377  # HT   OT   HT  
+    1297      93    1379    1378    1380  # HT   OT   HT  
+    1298      93    1382    1381    1383  # HT   OT   HT  
+    1299      93    1385    1384    1386  # HT   OT   HT  
+    1300      93    1388    1387    1389  # HT   OT   HT  
+    1301      93    1391    1390    1392  # HT   OT   HT  
+    1302      93    1394    1393    1395  # HT   OT   HT  
+    1303      93    1397    1396    1398  # HT   OT   HT  
+    1304      93    1400    1399    1401  # HT   OT   HT  
+    1305      93    1403    1402    1404  # HT   OT   HT  
+    1306      93    1406    1405    1407  # HT   OT   HT  
+    1307      93    1409    1408    1410  # HT   OT   HT  
+    1308      93    1412    1411    1413  # HT   OT   HT  
+    1309      93    1415    1414    1416  # HT   OT   HT  
+    1310      93    1418    1417    1419  # HT   OT   HT  
+    1311      93    1421    1420    1422  # HT   OT   HT  
+    1312      93    1424    1423    1425  # HT   OT   HT  
+    1313      93    1427    1426    1428  # HT   OT   HT  
+    1314      93    1430    1429    1431  # HT   OT   HT  
+    1315      93    1433    1432    1434  # HT   OT   HT  
+    1316      93    1436    1435    1437  # HT   OT   HT  
+    1317      93    1440    1439    1441  # HT   OT   HT  
+    1318      93    1443    1442    1444  # HT   OT   HT  
+    1319      93    1446    1445    1447  # HT   OT   HT  
+    1320      93    1450    1449    1451  # HT   OT   HT  
+    1321      93    1453    1452    1454  # HT   OT   HT  
+    1322      93    1456    1455    1457  # HT   OT   HT  
+    1323      93    1459    1458    1460  # HT   OT   HT  
+    1324      93    1462    1461    1463  # HT   OT   HT  
+    1325      93    1465    1464    1466  # HT   OT   HT  
+    1326      93    1468    1467    1469  # HT   OT   HT  
+    1327      93    1471    1470    1472  # HT   OT   HT  
+    1328      93    1474    1473    1475  # HT   OT   HT  
+    1329      93    1477    1476    1478  # HT   OT   HT  
+    1330      93    1480    1479    1481  # HT   OT   HT  
+    1331      93    1483    1482    1484  # HT   OT   HT  
+    1332      93    1486    1485    1487  # HT   OT   HT  
+    1333      93    1489    1488    1490  # HT   OT   HT  
+    1334      93    1492    1491    1493  # HT   OT   HT  
+    1335      93    1495    1494    1496  # HT   OT   HT  
+    1336      93    1498    1497    1499  # HT   OT   HT  
+    1337      93    1501    1500    1502  # HT   OT   HT  
+    1338      93    1504    1503    1505  # HT   OT   HT  
+    1339      93    1507    1506    1508  # HT   OT   HT  
+    1340      93    1510    1509    1511  # HT   OT   HT  
+    1341      93    1513    1512    1514  # HT   OT   HT  
+    1342      93    1516    1515    1517  # HT   OT   HT  
+    1343      93    1519    1518    1520  # HT   OT   HT  
+    1344      93    1522    1521    1523  # HT   OT   HT  
+    1345      93    1525    1524    1526  # HT   OT   HT  
+    1346      93    1528    1527    1529  # HT   OT   HT  
+    1347      93    1531    1530    1532  # HT   OT   HT  
+    1348      93    1534    1533    1535  # HT   OT   HT  
+    1349      93    1537    1536    1538  # HT   OT   HT  
+    1350      93    1540    1539    1541  # HT   OT   HT  
+    1351      93    1543    1542    1544  # HT   OT   HT  
+    1352      93    1546    1545    1547  # HT   OT   HT  
+    1353      93    1549    1548    1550  # HT   OT   HT  
+    1354      93    1552    1551    1553  # HT   OT   HT  
+    1355      93    1555    1554    1556  # HT   OT   HT  
+    1356      93    1558    1557    1559  # HT   OT   HT  
+    1357      93    1561    1560    1562  # HT   OT   HT  
+    1358      93    1564    1563    1565  # HT   OT   HT  
+    1359      93    1567    1566    1568  # HT   OT   HT  
+    1360      93    1570    1569    1571  # HT   OT   HT  
+    1361      93    1573    1572    1574  # HT   OT   HT  
+    1362      93    1576    1575    1577  # HT   OT   HT  
+    1363      93    1579    1578    1580  # HT   OT   HT  
+    1364      93    1582    1581    1583  # HT   OT   HT  
+    1365      93    1585    1584    1586  # HT   OT   HT  
     1366      93    1588    1587    1589  # HT   OT   HT  
     1367      93    1591    1590    1592  # HT   OT   HT  
     1368      93    1594    1593    1595  # HT   OT   HT  
@@ -5159,30 +5159,30 @@ Angles
     1384      93    1642    1641    1643  # HT   OT   HT  
     1385      93    1645    1644    1646  # HT   OT   HT  
     1386      93    1648    1647    1649  # HT   OT   HT  
-    1387      93    1652    1651    1653  # HT   OT   HT  
-    1388      93    1655    1654    1656  # HT   OT   HT  
-    1389      93    1658    1657    1659  # HT   OT   HT  
-    1390      93    1661    1660    1662  # HT   OT   HT  
-    1391      93    1664    1663    1665  # HT   OT   HT  
-    1392      93    1667    1666    1668  # HT   OT   HT  
-    1393      93    1670    1669    1671  # HT   OT   HT  
-    1394      93    1673    1672    1674  # HT   OT   HT  
-    1395      93    1676    1675    1677  # HT   OT   HT  
-    1396      93    1679    1678    1680  # HT   OT   HT  
-    1397      93    1682    1681    1683  # HT   OT   HT  
-    1398      93    1685    1684    1686  # HT   OT   HT  
-    1399      93    1688    1687    1689  # HT   OT   HT  
-    1400      93    1691    1690    1692  # HT   OT   HT  
-    1401      93    1694    1693    1695  # HT   OT   HT  
-    1402      93    1697    1696    1698  # HT   OT   HT  
-    1403      93    1700    1699    1701  # HT   OT   HT  
-    1404      93    1703    1702    1704  # HT   OT   HT  
-    1405      93    1706    1705    1707  # HT   OT   HT  
-    1406      93    1709    1708    1710  # HT   OT   HT  
-    1407      93    1712    1711    1713  # HT   OT   HT  
-    1408      93    1715    1714    1716  # HT   OT   HT  
-    1409      93    1718    1717    1719  # HT   OT   HT  
-    1410      93    1721    1720    1722  # HT   OT   HT  
+    1387      93    1651    1650    1652  # HT   OT   HT  
+    1388      93    1654    1653    1655  # HT   OT   HT  
+    1389      93    1657    1656    1658  # HT   OT   HT  
+    1390      93    1660    1659    1661  # HT   OT   HT  
+    1391      93    1663    1662    1664  # HT   OT   HT  
+    1392      93    1666    1665    1667  # HT   OT   HT  
+    1393      93    1669    1668    1670  # HT   OT   HT  
+    1394      93    1672    1671    1673  # HT   OT   HT  
+    1395      93    1675    1674    1676  # HT   OT   HT  
+    1396      93    1678    1677    1679  # HT   OT   HT  
+    1397      93    1681    1680    1682  # HT   OT   HT  
+    1398      93    1684    1683    1685  # HT   OT   HT  
+    1399      93    1687    1686    1688  # HT   OT   HT  
+    1400      93    1690    1689    1691  # HT   OT   HT  
+    1401      93    1693    1692    1694  # HT   OT   HT  
+    1402      93    1696    1695    1697  # HT   OT   HT  
+    1403      93    1699    1698    1700  # HT   OT   HT  
+    1404      93    1702    1701    1703  # HT   OT   HT  
+    1405      93    1705    1704    1706  # HT   OT   HT  
+    1406      93    1708    1707    1709  # HT   OT   HT  
+    1407      93    1711    1710    1712  # HT   OT   HT  
+    1408      93    1714    1713    1715  # HT   OT   HT  
+    1409      93    1717    1716    1718  # HT   OT   HT  
+    1410      93    1720    1719    1721  # HT   OT   HT  
     1411      93    1724    1723    1725  # HT   OT   HT  
     1412      93    1727    1726    1728  # HT   OT   HT  
     1413      93    1730    1729    1731  # HT   OT   HT  
@@ -5238,30 +5238,30 @@ Angles
     1463      93    1880    1879    1881  # HT   OT   HT  
     1464      93    1883    1882    1884  # HT   OT   HT  
     1465      93    1886    1885    1887  # HT   OT   HT  
-    1466      93    1889    1888    1890  # HT   OT   HT  
-    1467      93    1892    1891    1893  # HT   OT   HT  
-    1468      93    1895    1894    1896  # HT   OT   HT  
-    1469      93    1898    1897    1899  # HT   OT   HT  
-    1470      93    1901    1900    1902  # HT   OT   HT  
-    1471      93    1904    1903    1905  # HT   OT   HT  
-    1472      93    1907    1906    1908  # HT   OT   HT  
-    1473      93    1910    1909    1911  # HT   OT   HT  
-    1474      93    1914    1913    1915  # HT   OT   HT  
-    1475      93    1917    1916    1918  # HT   OT   HT  
-    1476      93    1920    1919    1921  # HT   OT   HT  
-    1477      93    1923    1922    1924  # HT   OT   HT  
-    1478      93    1926    1925    1927  # HT   OT   HT  
-    1479      93    1929    1928    1930  # HT   OT   HT  
-    1480      93    1932    1931    1933  # HT   OT   HT  
-    1481      93    1935    1934    1936  # HT   OT   HT  
-    1482      93    1938    1937    1939  # HT   OT   HT  
-    1483      93    1941    1940    1942  # HT   OT   HT  
+    1466      93    1890    1889    1891  # HT   OT   HT  
+    1467      93    1893    1892    1894  # HT   OT   HT  
+    1468      93    1897    1896    1898  # HT   OT   HT  
+    1469      93    1900    1899    1901  # HT   OT   HT  
+    1470      93    1903    1902    1904  # HT   OT   HT  
+    1471      93    1906    1905    1907  # HT   OT   HT  
+    1472      93    1909    1908    1910  # HT   OT   HT  
+    1473      93    1912    1911    1913  # HT   OT   HT  
+    1474      93    1915    1914    1916  # HT   OT   HT  
+    1475      93    1918    1917    1919  # HT   OT   HT  
+    1476      93    1921    1920    1922  # HT   OT   HT  
+    1477      93    1924    1923    1925  # HT   OT   HT  
+    1478      93    1927    1926    1928  # HT   OT   HT  
+    1479      93    1930    1929    1931  # HT   OT   HT  
+    1480      93    1933    1932    1934  # HT   OT   HT  
+    1481      93    1936    1935    1937  # HT   OT   HT  
+    1482      93    1939    1938    1940  # HT   OT   HT  
+    1483      93    1942    1941    1943  # HT   OT   HT  
     1484      93    1945    1944    1946  # HT   OT   HT  
     1485      93    1948    1947    1949  # HT   OT   HT  
     1486      93    1951    1950    1952  # HT   OT   HT  
     1487      93    1954    1953    1955  # HT   OT   HT  
-    1488      93    1958    1957    1959  # HT   OT   HT  
-    1489      93    1961    1960    1962  # HT   OT   HT  
+    1488      93    1957    1956    1958  # HT   OT   HT  
+    1489      93    1960    1959    1961  # HT   OT   HT  
     1490      93    1964    1963    1965  # HT   OT   HT  
     1491      93    1967    1966    1968  # HT   OT   HT  
 
diff --git a/tools/ch2lmp/example/1ac7.in b/tools/ch2lmp/example/1ac7.in
index 87d64ab0d6..97a471845a 100644
--- a/tools/ch2lmp/example/1ac7.in
+++ b/tools/ch2lmp/example/1ac7.in
@@ -1,4 +1,4 @@
-# Created by charmm2lammps v1.9.1 on Wed Oct  5 18:18:20 EDT 2016
+# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
 # Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
 
 units           real
diff --git a/tools/ch2lmp/example/1ac7.log b/tools/ch2lmp/example/1ac7.log
index b3ee181413..e5367711ca 100644
--- a/tools/ch2lmp/example/1ac7.log
+++ b/tools/ch2lmp/example/1ac7.log
@@ -1,7 +1,7 @@
-LAMMPS (5 Oct 2016)
-package omp 0
-WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123)
-# Created by charmm2lammps v1.9.1 on Wed Oct  5 18:18:20 EDT 2016
+LAMMPS (17 Jan 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+  using 1 OpenMP thread(s) per MPI task
+# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
 # Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
 
 units           real
@@ -19,7 +19,7 @@ kspace_style    pppm 1e-6
 
 read_data       1ac7.data
   orthogonal box = (-14.087 -1.88253 -5.44214) to (10.545 22.7495 33.9691)
-  2 by 2 by 2 MPI processor grid
+  2 by 1 by 2 MPI processor grid
   reading atoms ...
   1968 atoms
   scanning bonds ...
@@ -49,89 +49,93 @@ thermo_style    multi
 timestep        1.0
 
 minimize 0.0 0.0 50 200
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
 PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
   G vector (1/distance) = 0.280406
   grid = 30 30 40
   stencil order = 5
   estimated absolute RMS force accuracy = 0.000302577
   estimated relative force accuracy = 9.11202e-07
   using double precision FFTs
-  3d grid and FFT values/proc = 13068 4500
-Last active /omp style is kspace_style pppm/omp
+  3d grid and FFT values/proc = 21978 9000
 Neighbor list info ...
-  1 neighbor list requests
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 14
   ghost atom cutoff = 14
-  binsize = 7 -> bins = 4 4 6
-Memory usage per processor = 15.8614 Mbytes
+  binsize = 7, bins = 4 4 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/charmm/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.89 | 17.89 | 17.9 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     16313.1962 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     16313.1962 E_bond   =     12014.3479 E_angle  =      5414.5475 
-E_dihed  =       557.2338 E_impro  =         0.0516 E_vdwl   =      1176.0283 
-E_coul   =     28218.0485 E_long   =    -31067.0615 Press    =    -18022.1296 
----------------- Step       10 ----- CPU =      0.1081 (sec) ----------------
-TotEng   =     -1447.9072 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -1447.9072 E_bond   =       247.8926 E_angle  =      2176.8245 
-E_dihed  =       555.8870 E_impro  =         1.7628 E_vdwl   =      -407.3892 
-E_coul   =     27746.6549 E_long   =    -31769.5399 Press    =     -1411.7232 
----------------- Step       20 ----- CPU =      0.2182 (sec) ----------------
-TotEng   =     -4807.5054 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -4807.5054 E_bond   =       177.3593 E_angle  =       555.9353 
-E_dihed  =       551.4306 E_impro  =         2.6640 E_vdwl   =      -581.3001 
-E_coul   =     27120.3184 E_long   =    -32633.9130 Press    =    -13576.9371 
----------------- Step       30 ----- CPU =      0.3443 (sec) ----------------
-TotEng   =     -5555.1803 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -5555.1803 E_bond   =       147.6057 E_angle  =       459.3239 
-E_dihed  =       539.1126 E_impro  =         2.8843 E_vdwl   =      -576.4747 
-E_coul   =     26797.8386 E_long   =    -32925.4706 Press    =    -12870.0319 
----------------- Step       40 ----- CPU =      0.4657 (sec) ----------------
-TotEng   =     -5973.0779 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -5973.0779 E_bond   =       150.6611 E_angle  =       441.4999 
-E_dihed  =       528.1431 E_impro  =         3.1819 E_vdwl   =      -519.1875 
-E_coul   =     26477.1520 E_long   =    -33054.5284 Press    =    -13277.6629 
----------------- Step       50 ----- CPU =      0.5988 (sec) ----------------
-TotEng   =     -6363.9506 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -6363.9506 E_bond   =       165.0850 E_angle  =       401.3082 
-E_dihed  =       518.3931 E_impro  =         3.2379 E_vdwl   =      -463.1261 
-E_coul   =     26138.9684 E_long   =    -33127.8170 Press    =    -13085.4188 
-Loop time of 0.598905 on 8 procs for 50 steps with 1968 atoms
+TotEng   =     16382.0106 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     16382.0106 E_bond   =     12014.3479 E_angle  =      5414.5475 
+E_dihed  =       557.2338 E_impro  =         0.0516 E_vdwl   =      1174.9839 
+E_coul   =     28273.7003 E_long   =    -31052.8544 Press    =    -17947.7297 
+---------------- Step       10 ----- CPU =      0.2030 (sec) ----------------
+TotEng   =     -1386.3677 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -1386.3677 E_bond   =       238.0964 E_angle  =      2167.9109 
+E_dihed  =       556.7458 E_impro  =         2.3622 E_vdwl   =      -407.1366 
+E_coul   =     27803.2765 E_long   =    -31747.6229 Press    =      -902.5957 
+---------------- Step       20 ----- CPU =      0.4523 (sec) ----------------
+TotEng   =     -4643.9749 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -4643.9749 E_bond   =       186.6424 E_angle  =       546.1482 
+E_dihed  =       557.6115 E_impro  =         3.7530 E_vdwl   =      -572.4168 
+E_coul   =     27184.6593 E_long   =    -32550.3724 Press    =    -13499.9676 
+---------------- Step       30 ----- CPU =      0.7954 (sec) ----------------
+TotEng   =     -5356.2261 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -5356.2261 E_bond   =       150.5494 E_angle  =       451.1209 
+E_dihed  =       548.4804 E_impro  =         3.8629 E_vdwl   =      -587.7229 
+E_coul   =     26908.1173 E_long   =    -32830.6340 Press    =    -12635.5249 
+---------------- Step       40 ----- CPU =      1.1432 (sec) ----------------
+TotEng   =     -5814.9675 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -5814.9675 E_bond   =       145.1741 E_angle  =       424.9449 
+E_dihed  =       539.7599 E_impro  =         3.8304 E_vdwl   =      -559.2034 
+E_coul   =     26618.2861 E_long   =    -32987.7596 Press    =    -13254.1066 
+---------------- Step       50 ----- CPU =      1.4855 (sec) ----------------
+TotEng   =     -6207.1556 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -6207.1556 E_bond   =       172.5209 E_angle  =       400.9621 
+E_dihed  =       532.0702 E_impro  =         3.4517 E_vdwl   =      -491.3979 
+E_coul   =     26261.2546 E_long   =    -33086.0173 Press    =    -13942.2342 
+Loop time of 1.48576 on 4 procs for 50 steps with 1968 atoms
 
-99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
+98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = max iterations
   Energy initial, next-to-last, final = 
-         16313.1961904     -6328.33883947     -6363.95060584
-  Force two-norm initial, final = 9108.55 292.099
-  Force max component initial, final = 2254.31 67.3492
-  Final line search alpha, max atom move = 0.00149026 0.100368
+         16382.0106166     -6167.68761847     -6207.15563509
+  Force two-norm initial, final = 9111.03 289.249
+  Force max component initial, final = 2253.01 63.7887
+  Final line search alpha, max atom move = 0.000835537 0.0532979
   Iterations, force evaluations = 50 75
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.24051    | 0.28255    | 0.35023    |   7.1 | 47.18
-Bond    | 0.0022576  | 0.0057876  | 0.0081606  |   2.6 |  0.97
-Kspace  | 0.18978    | 0.25595    | 0.29717    |   7.2 | 42.74
-Neigh   | 0.015369   | 0.01561    | 0.015768   |   0.1 |  2.61
-Comm    | 0.031344   | 0.032818   | 0.034241   |   0.5 |  5.48
-Output  | 0.00034261 | 0.00035512 | 0.00043511 |   0.2 |  0.06
-Modify  | 0.0011175  | 0.001414   | 0.0016975  |   0.5 |  0.24
-Other   |            | 0.00442    |            |       |  0.74
+Pair    | 0.86139    | 0.95604    | 1.1156     |  10.8 | 64.35
+Bond    | 0.0054429  | 0.012373   | 0.015879   |   3.7 |  0.83
+Kspace  | 0.29818    | 0.45076    | 0.54304    |  15.1 | 30.34
+Neigh   | 0.037995   | 0.038014   | 0.038038   |   0.0 |  2.56
+Comm    | 0.021986   | 0.022179   | 0.022257   |   0.1 |  1.49
+Output  | 0.00028157 | 0.00048172 | 0.0010796  |   0.0 |  0.03
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.005911   |            |       |  0.40
 
-Nlocal:    246 ave 274 max 226 min
-Histogram: 2 1 0 1 1 0 1 1 0 1
-Nghost:    6331 ave 6591 max 6075 min
-Histogram: 1 1 0 0 2 2 0 0 1 1
-Neighs:    116074 ave 137552 max 99519 min
-Histogram: 1 2 1 1 0 0 0 1 0 2
+Nlocal:    492 ave 538 max 472 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+Nghost:    8001.25 ave 8242 max 7756 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+Neighs:    232207 ave 275971 max 203927 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
 
-Total # of neighbors = 928592
-Ave neighs/atom = 471.846
+Total # of neighbors = 928828
+Ave neighs/atom = 471.965
 Ave special neighs/atom = 4.4065
 Neighbor list builds = 3
 Dangerous builds = 0
@@ -152,105 +156,97 @@ dump_modify     1 image yes scale yes
 thermo          100
 run             1000
 PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
   G vector (1/distance) = 0.280406
   grid = 30 30 40
   stencil order = 5
   estimated absolute RMS force accuracy = 0.000302577
   estimated relative force accuracy = 9.11202e-07
   using double precision FFTs
-  3d grid and FFT values/proc = 13068 4500
-Last active /omp style is kspace_style pppm/omp
-Neighbor list info ...
-  1 neighbor list requests
-  update every 1 steps, delay 2 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7 -> bins = 4 4 6
-Memory usage per processor = 16.6281 Mbytes
+  3d grid and FFT values/proc = 21978 9000
+Per MPI rank memory allocation (min/avg/max) = 18.67 | 18.68 | 18.68 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -6507.5910 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =     -6507.5910 E_bond   =       107.6907 E_angle  =       315.0621 
-E_dihed  =       518.3931 E_impro  =         3.2379 E_vdwl   =      -463.1261 
-E_coul   =     26138.9684 E_long   =    -33127.8170 Press    =    -12385.0996 
----------------- Step      100 ----- CPU =      0.6002 (sec) ----------------
-TotEng   =     -6239.1679 KinEng   =       693.7285 Temp     =       162.5977 
-PotEng   =     -6932.8964 E_bond   =        97.8328 E_angle  =       278.8843 
-E_dihed  =       517.0395 E_impro  =         2.5171 E_vdwl   =        25.4169 
-E_coul   =     25297.7912 E_long   =    -33152.3783 Press    =     -7082.4023 
----------------- Step      200 ----- CPU =      1.2143 (sec) ----------------
-TotEng   =     -6239.2467 KinEng   =       973.1878 Temp     =       228.0980 
-PotEng   =     -7212.4345 E_bond   =       100.5993 E_angle  =       320.4657 
-E_dihed  =       524.2274 E_impro  =         2.4292 E_vdwl   =       599.6228 
-E_coul   =     24399.1819 E_long   =    -33158.9608 Press    =      -876.3929 
----------------- Step      300 ----- CPU =      1.8629 (sec) ----------------
-TotEng   =     -6239.3074 KinEng   =      1080.8940 Temp     =       253.3425 
-PotEng   =     -7320.2014 E_bond   =       109.8163 E_angle  =       341.6580 
-E_dihed  =       522.9161 E_impro  =         3.3533 E_vdwl   =       548.9557 
-E_coul   =     24315.8677 E_long   =    -33162.7685 Press    =     -2189.9473 
----------------- Step      400 ----- CPU =      2.5209 (sec) ----------------
-TotEng   =     -6239.4210 KinEng   =      1085.2885 Temp     =       254.3725 
-PotEng   =     -7324.7096 E_bond   =        95.4880 E_angle  =       333.0840 
-E_dihed  =       531.5762 E_impro  =         4.2236 E_vdwl   =       547.4841 
-E_coul   =     24332.2081 E_long   =    -33168.7736 Press    =     -1741.7706 
----------------- Step      500 ----- CPU =      3.1762 (sec) ----------------
-TotEng   =     -6239.4511 KinEng   =      1151.8207 Temp     =       269.9665 
-PotEng   =     -7391.2719 E_bond   =       108.9390 E_angle  =       328.6496 
-E_dihed  =       528.8096 E_impro  =         3.4706 E_vdwl   =       499.9982 
-E_coul   =     24309.7254 E_long   =    -33170.8642 Press    =     -2725.2316 
----------------- Step      600 ----- CPU =      3.8115 (sec) ----------------
-TotEng   =     -6239.4095 KinEng   =      1129.5086 Temp     =       264.7369 
-PotEng   =     -7368.9182 E_bond   =       102.3632 E_angle  =       346.1347 
-E_dihed  =       534.3048 E_impro  =         3.7134 E_vdwl   =       473.9210 
-E_coul   =     24346.7523 E_long   =    -33176.1075 Press    =     -2684.1848 
----------------- Step      700 ----- CPU =      4.4501 (sec) ----------------
-TotEng   =     -6239.4955 KinEng   =      1132.8803 Temp     =       265.5272 
-PotEng   =     -7372.3758 E_bond   =       103.5625 E_angle  =       340.8027 
-E_dihed  =       535.9840 E_impro  =         4.0448 E_vdwl   =       488.9549 
-E_coul   =     24323.6826 E_long   =    -33169.4072 Press    =     -2041.9019 
----------------- Step      800 ----- CPU =      5.0783 (sec) ----------------
-TotEng   =     -6239.5236 KinEng   =      1192.2677 Temp     =       279.4465 
-PotEng   =     -7431.7912 E_bond   =       110.5122 E_angle  =       329.8173 
-E_dihed  =       534.5353 E_impro  =         5.5900 E_vdwl   =       541.3805 
-E_coul   =     24227.6695 E_long   =    -33181.2961 Press    =     -1628.5627 
----------------- Step      900 ----- CPU =      5.7072 (sec) ----------------
-TotEng   =     -6239.5270 KinEng   =      1162.7914 Temp     =       272.5378 
-PotEng   =     -7402.3184 E_bond   =       104.9538 E_angle  =       347.6531 
-E_dihed  =       536.4713 E_impro  =         4.6832 E_vdwl   =       483.3306 
-E_coul   =     24295.7423 E_long   =    -33175.1528 Press    =     -1959.1567 
----------------- Step     1000 ----- CPU =      6.3345 (sec) ----------------
-TotEng   =     -6239.5020 KinEng   =      1128.3312 Temp     =       264.4609 
-PotEng   =     -7367.8332 E_bond   =       102.9814 E_angle  =       352.0690 
-E_dihed  =       540.5086 E_impro  =         3.6712 E_vdwl   =       495.7763 
-E_coul   =     24316.4138 E_long   =    -33179.2534 Press    =     -1881.5655 
-Loop time of 6.33458 on 8 procs for 1000 steps with 1968 atoms
+TotEng   =     -6345.9602 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =     -6345.9602 E_bond   =       118.9251 E_angle  =       315.7533 
+E_dihed  =       532.0702 E_impro  =         3.4517 E_vdwl   =      -491.3979 
+E_coul   =     26261.2546 E_long   =    -33086.0173 Press    =    -13274.6498 
+---------------- Step      100 ----- CPU =      1.5587 (sec) ----------------
+TotEng   =     -6089.2059 KinEng   =       737.9545 Temp     =       172.9635 
+PotEng   =     -6827.1604 E_bond   =        99.2610 E_angle  =       293.4796 
+E_dihed  =       518.3926 E_impro  =         3.4260 E_vdwl   =       -53.1737 
+E_coul   =     25455.9659 E_long   =    -33144.5118 Press    =     -7582.0585 
+---------------- Step      200 ----- CPU =      3.1808 (sec) ----------------
+TotEng   =     -6089.3334 KinEng   =      1048.0815 Temp     =       245.6518 
+PotEng   =     -7137.4150 E_bond   =       105.4181 E_angle  =       314.1091 
+E_dihed  =       525.7575 E_impro  =         2.0633 E_vdwl   =       549.1716 
+E_coul   =     24511.2323 E_long   =    -33145.1669 Press    =     -1214.5095 
+---------------- Step      300 ----- CPU =      4.8699 (sec) ----------------
+TotEng   =     -6089.3928 KinEng   =      1163.3028 Temp     =       272.6576 
+PotEng   =     -7252.6956 E_bond   =       101.6270 E_angle  =       351.8828 
+E_dihed  =       525.2212 E_impro  =         3.1286 E_vdwl   =       516.2458 
+E_coul   =     24404.4712 E_long   =    -33155.2722 Press    =     -2323.5317 
+---------------- Step      400 ----- CPU =      6.5652 (sec) ----------------
+TotEng   =     -6089.4987 KinEng   =      1182.3885 Temp     =       277.1310 
+PotEng   =     -7271.8872 E_bond   =       114.0720 E_angle  =       325.6458 
+E_dihed  =       516.7310 E_impro  =         3.1876 E_vdwl   =       522.6196 
+E_coul   =     24402.0712 E_long   =    -33156.2144 Press    =     -2169.9377 
+---------------- Step      500 ----- CPU =      8.2547 (sec) ----------------
+TotEng   =     -6089.4538 KinEng   =      1158.7955 Temp     =       271.6012 
+PotEng   =     -7248.2493 E_bond   =       103.0865 E_angle  =       339.1037 
+E_dihed  =       522.7155 E_impro  =         2.6322 E_vdwl   =       439.8428 
+E_coul   =     24513.5109 E_long   =    -33169.1409 Press    =     -1803.4201 
+---------------- Step      600 ----- CPU =      9.9107 (sec) ----------------
+TotEng   =     -6089.5529 KinEng   =      1205.1352 Temp     =       282.4624 
+PotEng   =     -7294.6881 E_bond   =       108.2588 E_angle  =       346.6746 
+E_dihed  =       531.5390 E_impro  =         3.2909 E_vdwl   =       459.2427 
+E_coul   =     24426.5336 E_long   =    -33170.2276 Press    =     -2567.6797 
+---------------- Step      700 ----- CPU =     11.5432 (sec) ----------------
+TotEng   =     -6089.5542 KinEng   =      1192.6231 Temp     =       279.5298 
+PotEng   =     -7282.1773 E_bond   =       111.1701 E_angle  =       368.3148 
+E_dihed  =       531.3469 E_impro  =         3.6338 E_vdwl   =       526.5919 
+E_coul   =     24341.9242 E_long   =    -33165.1590 Press    =     -1918.0534 
+---------------- Step      800 ----- CPU =     13.1827 (sec) ----------------
+TotEng   =     -6089.6409 KinEng   =      1211.1193 Temp     =       283.8650 
+PotEng   =     -7300.7601 E_bond   =       104.1488 E_angle  =       343.9467 
+E_dihed  =       536.0043 E_impro  =         5.1288 E_vdwl   =       507.6841 
+E_coul   =     24380.9222 E_long   =    -33178.5951 Press    =     -1535.2124 
+---------------- Step      900 ----- CPU =     14.8342 (sec) ----------------
+TotEng   =     -6089.6435 KinEng   =      1219.9414 Temp     =       285.9327 
+PotEng   =     -7309.5848 E_bond   =       106.3702 E_angle  =       362.6403 
+E_dihed  =       531.9023 E_impro  =         4.1736 E_vdwl   =       532.4576 
+E_coul   =     24326.4696 E_long   =    -33173.5985 Press    =      -694.2393 
+---------------- Step     1000 ----- CPU =     16.5041 (sec) ----------------
+TotEng   =     -6089.6045 KinEng   =      1204.4192 Temp     =       282.2946 
+PotEng   =     -7294.0238 E_bond   =       108.7432 E_angle  =       365.2088 
+E_dihed  =       541.1125 E_impro  =         5.8781 E_vdwl   =       533.2755 
+E_coul   =     24329.0904 E_long   =    -33177.3322 Press    =     -1373.0623 
+Loop time of 16.5043 on 4 procs for 1000 steps with 1968 atoms
 
-Performance: 13.639 ns/day, 1.760 hours/ns, 157.864 timesteps/s
-99.6% CPU use with 8 MPI tasks x 1 OpenMP threads
+Performance: 5.235 ns/day, 4.585 hours/ns, 60.590 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.2335     | 2.5532     | 3.1707     |  18.5 | 40.31
-Bond    | 0.01158    | 0.051889   | 0.080867   |   9.9 |  0.82
-Kspace  | 2.1965     | 2.7773     | 3.0728     |  16.7 | 43.84
-Neigh   | 0.24407    | 0.24588    | 0.24863    |   0.3 |  3.88
-Comm    | 0.36894    | 0.37849    | 0.39142    |   1.3 |  5.97
-Output  | 0.0083764  | 0.0085732  | 0.0087767  |   0.1 |  0.14
-Modify  | 0.25864    | 0.28389    | 0.2976     |   2.5 |  4.48
-Other   |            | 0.03539    |            |       |  0.56
+Pair    | 8.2128     | 9.5121     | 11.127     |  36.9 | 57.63
+Bond    | 0.035131   | 0.11618    | 0.15792    |  14.0 |  0.70
+Kspace  | 4.0276     | 5.4843     | 6.6741     |  44.1 | 33.23
+Neigh   | 0.66517    | 0.66553    | 0.66594    |   0.0 |  4.03
+Comm    | 0.28238    | 0.35525    | 0.41804    |   9.9 |  2.15
+Output  | 0.01374    | 0.014323   | 0.015721   |   0.7 |  0.09
+Modify  | 0.28166    | 0.28593    | 0.29397    |   0.9 |  1.73
+Other   |            | 0.07076    |            |       |  0.43
 
-Nlocal:    246 ave 290 max 210 min
-Histogram: 1 1 0 1 2 0 2 0 0 1
-Nghost:    6160.5 ave 6438 max 5877 min
-Histogram: 2 0 0 1 0 2 0 1 1 1
-Neighs:    116321 ave 144703 max 98946 min
-Histogram: 1 2 1 1 0 2 0 0 0 1
+Nlocal:    492 ave 517 max 456 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost:    7866 ave 8035 max 7664 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Neighs:    232474 ave 255787 max 198462 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
 
-Total # of neighbors = 930570
-Ave neighs/atom = 472.851
+Total # of neighbors = 929895
+Ave neighs/atom = 472.508
 Ave special neighs/atom = 4.4065
-Neighbor list builds = 46
+Neighbor list builds = 47
 Dangerous builds = 0
-Total wall time: 0:00:07
+Total wall time: 0:00:18
diff --git a/tools/ch2lmp/example/1ac7_ctrl.pdb b/tools/ch2lmp/example/1ac7_ctrl.pdb
index 22c0d4bb31..24c1516ce9 100644
--- a/tools/ch2lmp/example/1ac7_ctrl.pdb
+++ b/tools/ch2lmp/example/1ac7_ctrl.pdb
@@ -1,6 +1,6 @@
 REMARK  
 REMARK  CONTROL PDB 1ac7_ctrl.pdb
-REMARK  CREATED BY charmm2lammps v1.9.1 ON Wed Oct  5 18:18:20 EDT 2016
+REMARK  CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:46:18 EST 2018
 REMARK  
 ATOM      1  P   ADE     1       3.759   0.457   0.076  1.00   0.0      A   
 ATOM      2  O1P ADE     1       2.779   0.279   0.171  1.00   0.0      A   
@@ -592,109 +592,109 @@ ATOM    587 HT   HOH    52     -13.612 -0.0650 20.4215  1.00  0.00      WATR
 ATOM    588 OT   HOH    53     -10.392 1.81228 20.4215  1.00  0.00      WATR
 ATOM    589 HT   HOH    53     -9.6352 2.39816 20.4215  1.00  0.00      WATR
 ATOM    590 HT   HOH    53     -11.149 2.39816 20.4215  1.00  0.00      WATR
-ATOM    591 SOD  ION    54     -10.392 -0.6509 22.8847  1.00  0.00      SALT
-ATOM    592 OT   HOH    55     -12.855 1.81228 22.8847  1.00  0.00      WATR
-ATOM    593 HT   HOH    55     -12.098 2.39816 22.8847  1.00  0.00      WATR
-ATOM    594 HT   HOH    55     -13.612 2.39816 22.8847  1.00  0.00      WATR
-ATOM    595 OT   HOH    56     -12.855 -0.6509 25.3479  1.00  0.00      WATR
-ATOM    596 HT   HOH    56     -12.098 -0.0650 25.3479  1.00  0.00      WATR
-ATOM    597 HT   HOH    56     -13.612 -0.0650 25.3479  1.00  0.00      WATR
-ATOM    598 OT   HOH    57     -10.392 1.81228 25.3479  1.00  0.00      WATR
-ATOM    599 HT   HOH    57     -9.6352 2.39816 25.3479  1.00  0.00      WATR
-ATOM    600 HT   HOH    57     -11.149 2.39816 25.3479  1.00  0.00      WATR
-ATOM    601 OT   HOH    58     -10.392 -0.6509 27.8111  1.00  0.00      WATR
-ATOM    602 HT   HOH    58     -9.6352 -0.0650 27.8111  1.00  0.00      WATR
-ATOM    603 HT   HOH    58     -11.149 -0.0650 27.8111  1.00  0.00      WATR
-ATOM    604 OT   HOH    59     -12.855 1.81228 27.8111  1.00  0.00      WATR
-ATOM    605 HT   HOH    59     -12.098 2.39816 27.8111  1.00  0.00      WATR
-ATOM    606 HT   HOH    59     -13.612 2.39816 27.8111  1.00  0.00      WATR
-ATOM    607 OT   HOH    60     -12.855 -0.6509 30.2743  1.00  0.00      WATR
-ATOM    608 HT   HOH    60     -12.098 -0.0650 30.2743  1.00  0.00      WATR
-ATOM    609 HT   HOH    60     -13.612 -0.0650 30.2743  1.00  0.00      WATR
-ATOM    610 OT   HOH    61     -10.392 1.81228 30.2743  1.00  0.00      WATR
-ATOM    611 HT   HOH    61     -9.6352 2.39816 30.2743  1.00  0.00      WATR
-ATOM    612 HT   HOH    61     -11.149 2.39816 30.2743  1.00  0.00      WATR
-ATOM    613 OT   HOH    62     -10.392 -0.6509 32.7375  1.00  0.00      WATR
-ATOM    614 HT   HOH    62     -9.6352 -0.0650 32.7375  1.00  0.00      WATR
-ATOM    615 HT   HOH    62     -11.149 -0.0650 32.7375  1.00  0.00      WATR
-ATOM    616 OT   HOH    63     -12.855 1.81228 32.7375  1.00  0.00      WATR
-ATOM    617 HT   HOH    63     -12.098 2.39816 32.7375  1.00  0.00      WATR
-ATOM    618 HT   HOH    63     -13.612 2.39816 32.7375  1.00  0.00      WATR
-ATOM    619 OT   HOH    64     -12.855 4.27548 -4.2105  1.00  0.00      WATR
-ATOM    620 HT   HOH    64     -12.098 4.86136 -4.2105  1.00  0.00      WATR
-ATOM    621 HT   HOH    64     -13.612 4.86136 -4.2105  1.00  0.00      WATR
-ATOM    622 OT   HOH    65     -10.392 6.73869 -4.2105  1.00  0.00      WATR
-ATOM    623 HT   HOH    65     -9.6352 7.32457 -4.2105  1.00  0.00      WATR
-ATOM    624 HT   HOH    65     -11.149 7.32457 -4.2105  1.00  0.00      WATR
-ATOM    625 OT   HOH    66     -10.392 4.27548 -1.7473  1.00  0.00      WATR
-ATOM    626 HT   HOH    66     -9.6352 4.86136 -1.7473  1.00  0.00      WATR
-ATOM    627 HT   HOH    66     -11.149 4.86136 -1.7473  1.00  0.00      WATR
-ATOM    628 OT   HOH    67     -12.855 6.73869 -1.7473  1.00  0.00      WATR
-ATOM    629 HT   HOH    67     -12.098 7.32457 -1.7473  1.00  0.00      WATR
-ATOM    630 HT   HOH    67     -13.612 7.32457 -1.7473  1.00  0.00      WATR
-ATOM    631 OT   HOH    68     -12.855 4.27548 0.71587  1.00  0.00      WATR
-ATOM    632 HT   HOH    68     -12.098 4.86136 0.71587  1.00  0.00      WATR
-ATOM    633 HT   HOH    68     -13.612 4.86136 0.71587  1.00  0.00      WATR
-ATOM    634 OT   HOH    69     -10.392 6.73869 0.71587  1.00  0.00      WATR
-ATOM    635 HT   HOH    69     -9.6352 7.32457 0.71587  1.00  0.00      WATR
-ATOM    636 HT   HOH    69     -11.149 7.32457 0.71587  1.00  0.00      WATR
-ATOM    637 OT   HOH    70     -10.392 4.27548 3.17907  1.00  0.00      WATR
-ATOM    638 HT   HOH    70     -9.6352 4.86136 3.17907  1.00  0.00      WATR
-ATOM    639 HT   HOH    70     -11.149 4.86136 3.17907  1.00  0.00      WATR
-ATOM    640 OT   HOH    71     -12.855 6.73869 3.17907  1.00  0.00      WATR
-ATOM    641 HT   HOH    71     -12.098 7.32457 3.17907  1.00  0.00      WATR
-ATOM    642 HT   HOH    71     -13.612 7.32457 3.17907  1.00  0.00      WATR
-ATOM    643 OT   HOH    72     -12.855 4.27548 5.64228  1.00  0.00      WATR
-ATOM    644 HT   HOH    72     -12.098 4.86136 5.64228  1.00  0.00      WATR
-ATOM    645 HT   HOH    72     -13.612 4.86136 5.64228  1.00  0.00      WATR
-ATOM    646 OT   HOH    73     -12.855 6.73869 13.0318  1.00  0.00      WATR
-ATOM    647 HT   HOH    73     -12.098 7.32457 13.0318  1.00  0.00      WATR
-ATOM    648 HT   HOH    73     -13.612 7.32457 13.0318  1.00  0.00      WATR
-ATOM    649 OT   HOH    74     -12.855 4.27548 15.4951  1.00  0.00      WATR
-ATOM    650 HT   HOH    74     -12.098 4.86136 15.4951  1.00  0.00      WATR
-ATOM    651 HT   HOH    74     -13.612 4.86136 15.4951  1.00  0.00      WATR
-ATOM    652 OT   HOH    75     -10.392 4.27548 17.9583  1.00  0.00      WATR
-ATOM    653 HT   HOH    75     -9.6352 4.86136 17.9583  1.00  0.00      WATR
-ATOM    654 HT   HOH    75     -11.149 4.86136 17.9583  1.00  0.00      WATR
-ATOM    655 OT   HOH    76     -12.855 6.73869 17.9583  1.00  0.00      WATR
-ATOM    656 HT   HOH    76     -12.098 7.32457 17.9583  1.00  0.00      WATR
-ATOM    657 HT   HOH    76     -13.612 7.32457 17.9583  1.00  0.00      WATR
-ATOM    658 OT   HOH    77     -12.855 4.27548 20.4215  1.00  0.00      WATR
-ATOM    659 HT   HOH    77     -12.098 4.86136 20.4215  1.00  0.00      WATR
-ATOM    660 HT   HOH    77     -13.612 4.86136 20.4215  1.00  0.00      WATR
-ATOM    661 OT   HOH    78     -10.392 6.73869 20.4215  1.00  0.00      WATR
-ATOM    662 HT   HOH    78     -9.6352 7.32457 20.4215  1.00  0.00      WATR
-ATOM    663 HT   HOH    78     -11.149 7.32457 20.4215  1.00  0.00      WATR
-ATOM    664 OT   HOH    79     -10.392 4.27548 22.8847  1.00  0.00      WATR
-ATOM    665 HT   HOH    79     -9.6352 4.86136 22.8847  1.00  0.00      WATR
-ATOM    666 HT   HOH    79     -11.149 4.86136 22.8847  1.00  0.00      WATR
-ATOM    667 OT   HOH    80     -12.855 6.73869 22.8847  1.00  0.00      WATR
-ATOM    668 HT   HOH    80     -12.098 7.32457 22.8847  1.00  0.00      WATR
-ATOM    669 HT   HOH    80     -13.612 7.32457 22.8847  1.00  0.00      WATR
-ATOM    670 OT   HOH    81     -12.855 4.27548 25.3479  1.00  0.00      WATR
-ATOM    671 HT   HOH    81     -12.098 4.86136 25.3479  1.00  0.00      WATR
-ATOM    672 HT   HOH    81     -13.612 4.86136 25.3479  1.00  0.00      WATR
-ATOM    673 OT   HOH    82     -10.392 6.73869 25.3479  1.00  0.00      WATR
-ATOM    674 HT   HOH    82     -9.6352 7.32457 25.3479  1.00  0.00      WATR
-ATOM    675 HT   HOH    82     -11.149 7.32457 25.3479  1.00  0.00      WATR
-ATOM    676 OT   HOH    83     -10.392 4.27548 27.8111  1.00  0.00      WATR
-ATOM    677 HT   HOH    83     -9.6352 4.86136 27.8111  1.00  0.00      WATR
-ATOM    678 HT   HOH    83     -11.149 4.86136 27.8111  1.00  0.00      WATR
-ATOM    679 OT   HOH    84     -12.855 6.73869 27.8111  1.00  0.00      WATR
-ATOM    680 HT   HOH    84     -12.098 7.32457 27.8111  1.00  0.00      WATR
-ATOM    681 HT   HOH    84     -13.612 7.32457 27.8111  1.00  0.00      WATR
-ATOM    682 OT   HOH    85     -12.855 4.27548 30.2743  1.00  0.00      WATR
-ATOM    683 HT   HOH    85     -12.098 4.86136 30.2743  1.00  0.00      WATR
-ATOM    684 HT   HOH    85     -13.612 4.86136 30.2743  1.00  0.00      WATR
-ATOM    685 OT   HOH    86     -10.392 6.73869 30.2743  1.00  0.00      WATR
-ATOM    686 HT   HOH    86     -9.6352 7.32457 30.2743  1.00  0.00      WATR
-ATOM    687 HT   HOH    86     -11.149 7.32457 30.2743  1.00  0.00      WATR
-ATOM    688 OT   HOH    87     -10.392 4.27548 32.7375  1.00  0.00      WATR
-ATOM    689 HT   HOH    87     -9.6352 4.86136 32.7375  1.00  0.00      WATR
-ATOM    690 HT   HOH    87     -11.149 4.86136 32.7375  1.00  0.00      WATR
-ATOM    691 OT   HOH    88     -12.855 6.73869 32.7375  1.00  0.00      WATR
-ATOM    692 HT   HOH    88     -12.098 7.32457 32.7375  1.00  0.00      WATR
-ATOM    693 HT   HOH    88     -13.612 7.32457 32.7375  1.00  0.00      WATR
+ATOM    591 OT   HOH    54     -10.392 -0.6509 22.8847  1.00  0.00      WATR
+ATOM    592 HT   HOH    54     -9.6352 -0.0650 22.8847  1.00  0.00      WATR
+ATOM    593 HT   HOH    54     -11.149 -0.0650 22.8847  1.00  0.00      WATR
+ATOM    594 OT   HOH    55     -12.855 1.81228 22.8847  1.00  0.00      WATR
+ATOM    595 HT   HOH    55     -12.098 2.39816 22.8847  1.00  0.00      WATR
+ATOM    596 HT   HOH    55     -13.612 2.39816 22.8847  1.00  0.00      WATR
+ATOM    597 OT   HOH    56     -12.855 -0.6509 25.3479  1.00  0.00      WATR
+ATOM    598 HT   HOH    56     -12.098 -0.0650 25.3479  1.00  0.00      WATR
+ATOM    599 HT   HOH    56     -13.612 -0.0650 25.3479  1.00  0.00      WATR
+ATOM    600 OT   HOH    57     -10.392 1.81228 25.3479  1.00  0.00      WATR
+ATOM    601 HT   HOH    57     -9.6352 2.39816 25.3479  1.00  0.00      WATR
+ATOM    602 HT   HOH    57     -11.149 2.39816 25.3479  1.00  0.00      WATR
+ATOM    603 OT   HOH    58     -10.392 -0.6509 27.8111  1.00  0.00      WATR
+ATOM    604 HT   HOH    58     -9.6352 -0.0650 27.8111  1.00  0.00      WATR
+ATOM    605 HT   HOH    58     -11.149 -0.0650 27.8111  1.00  0.00      WATR
+ATOM    606 OT   HOH    59     -12.855 1.81228 27.8111  1.00  0.00      WATR
+ATOM    607 HT   HOH    59     -12.098 2.39816 27.8111  1.00  0.00      WATR
+ATOM    608 HT   HOH    59     -13.612 2.39816 27.8111  1.00  0.00      WATR
+ATOM    609 OT   HOH    60     -12.855 -0.6509 30.2743  1.00  0.00      WATR
+ATOM    610 HT   HOH    60     -12.098 -0.0650 30.2743  1.00  0.00      WATR
+ATOM    611 HT   HOH    60     -13.612 -0.0650 30.2743  1.00  0.00      WATR
+ATOM    612 OT   HOH    61     -10.392 1.81228 30.2743  1.00  0.00      WATR
+ATOM    613 HT   HOH    61     -9.6352 2.39816 30.2743  1.00  0.00      WATR
+ATOM    614 HT   HOH    61     -11.149 2.39816 30.2743  1.00  0.00      WATR
+ATOM    615 OT   HOH    62     -10.392 -0.6509 32.7375  1.00  0.00      WATR
+ATOM    616 HT   HOH    62     -9.6352 -0.0650 32.7375  1.00  0.00      WATR
+ATOM    617 HT   HOH    62     -11.149 -0.0650 32.7375  1.00  0.00      WATR
+ATOM    618 OT   HOH    63     -12.855 1.81228 32.7375  1.00  0.00      WATR
+ATOM    619 HT   HOH    63     -12.098 2.39816 32.7375  1.00  0.00      WATR
+ATOM    620 HT   HOH    63     -13.612 2.39816 32.7375  1.00  0.00      WATR
+ATOM    621 OT   HOH    64     -12.855 4.27548 -4.2105  1.00  0.00      WATR
+ATOM    622 HT   HOH    64     -12.098 4.86136 -4.2105  1.00  0.00      WATR
+ATOM    623 HT   HOH    64     -13.612 4.86136 -4.2105  1.00  0.00      WATR
+ATOM    624 OT   HOH    65     -10.392 6.73869 -4.2105  1.00  0.00      WATR
+ATOM    625 HT   HOH    65     -9.6352 7.32457 -4.2105  1.00  0.00      WATR
+ATOM    626 HT   HOH    65     -11.149 7.32457 -4.2105  1.00  0.00      WATR
+ATOM    627 OT   HOH    66     -10.392 4.27548 -1.7473  1.00  0.00      WATR
+ATOM    628 HT   HOH    66     -9.6352 4.86136 -1.7473  1.00  0.00      WATR
+ATOM    629 HT   HOH    66     -11.149 4.86136 -1.7473  1.00  0.00      WATR
+ATOM    630 OT   HOH    67     -12.855 6.73869 -1.7473  1.00  0.00      WATR
+ATOM    631 HT   HOH    67     -12.098 7.32457 -1.7473  1.00  0.00      WATR
+ATOM    632 HT   HOH    67     -13.612 7.32457 -1.7473  1.00  0.00      WATR
+ATOM    633 OT   HOH    68     -12.855 4.27548 0.71587  1.00  0.00      WATR
+ATOM    634 HT   HOH    68     -12.098 4.86136 0.71587  1.00  0.00      WATR
+ATOM    635 HT   HOH    68     -13.612 4.86136 0.71587  1.00  0.00      WATR
+ATOM    636 OT   HOH    69     -10.392 6.73869 0.71587  1.00  0.00      WATR
+ATOM    637 HT   HOH    69     -9.6352 7.32457 0.71587  1.00  0.00      WATR
+ATOM    638 HT   HOH    69     -11.149 7.32457 0.71587  1.00  0.00      WATR
+ATOM    639 OT   HOH    70     -10.392 4.27548 3.17907  1.00  0.00      WATR
+ATOM    640 HT   HOH    70     -9.6352 4.86136 3.17907  1.00  0.00      WATR
+ATOM    641 HT   HOH    70     -11.149 4.86136 3.17907  1.00  0.00      WATR
+ATOM    642 OT   HOH    71     -12.855 6.73869 3.17907  1.00  0.00      WATR
+ATOM    643 HT   HOH    71     -12.098 7.32457 3.17907  1.00  0.00      WATR
+ATOM    644 HT   HOH    71     -13.612 7.32457 3.17907  1.00  0.00      WATR
+ATOM    645 OT   HOH    72     -12.855 4.27548 5.64228  1.00  0.00      WATR
+ATOM    646 HT   HOH    72     -12.098 4.86136 5.64228  1.00  0.00      WATR
+ATOM    647 HT   HOH    72     -13.612 4.86136 5.64228  1.00  0.00      WATR
+ATOM    648 OT   HOH    73     -12.855 6.73869 13.0318  1.00  0.00      WATR
+ATOM    649 HT   HOH    73     -12.098 7.32457 13.0318  1.00  0.00      WATR
+ATOM    650 HT   HOH    73     -13.612 7.32457 13.0318  1.00  0.00      WATR
+ATOM    651 OT   HOH    74     -12.855 4.27548 15.4951  1.00  0.00      WATR
+ATOM    652 HT   HOH    74     -12.098 4.86136 15.4951  1.00  0.00      WATR
+ATOM    653 HT   HOH    74     -13.612 4.86136 15.4951  1.00  0.00      WATR
+ATOM    654 OT   HOH    75     -10.392 4.27548 17.9583  1.00  0.00      WATR
+ATOM    655 HT   HOH    75     -9.6352 4.86136 17.9583  1.00  0.00      WATR
+ATOM    656 HT   HOH    75     -11.149 4.86136 17.9583  1.00  0.00      WATR
+ATOM    657 OT   HOH    76     -12.855 6.73869 17.9583  1.00  0.00      WATR
+ATOM    658 HT   HOH    76     -12.098 7.32457 17.9583  1.00  0.00      WATR
+ATOM    659 HT   HOH    76     -13.612 7.32457 17.9583  1.00  0.00      WATR
+ATOM    660 OT   HOH    77     -12.855 4.27548 20.4215  1.00  0.00      WATR
+ATOM    661 HT   HOH    77     -12.098 4.86136 20.4215  1.00  0.00      WATR
+ATOM    662 HT   HOH    77     -13.612 4.86136 20.4215  1.00  0.00      WATR
+ATOM    663 OT   HOH    78     -10.392 6.73869 20.4215  1.00  0.00      WATR
+ATOM    664 HT   HOH    78     -9.6352 7.32457 20.4215  1.00  0.00      WATR
+ATOM    665 HT   HOH    78     -11.149 7.32457 20.4215  1.00  0.00      WATR
+ATOM    666 OT   HOH    79     -10.392 4.27548 22.8847  1.00  0.00      WATR
+ATOM    667 HT   HOH    79     -9.6352 4.86136 22.8847  1.00  0.00      WATR
+ATOM    668 HT   HOH    79     -11.149 4.86136 22.8847  1.00  0.00      WATR
+ATOM    669 OT   HOH    80     -12.855 6.73869 22.8847  1.00  0.00      WATR
+ATOM    670 HT   HOH    80     -12.098 7.32457 22.8847  1.00  0.00      WATR
+ATOM    671 HT   HOH    80     -13.612 7.32457 22.8847  1.00  0.00      WATR
+ATOM    672 OT   HOH    81     -12.855 4.27548 25.3479  1.00  0.00      WATR
+ATOM    673 HT   HOH    81     -12.098 4.86136 25.3479  1.00  0.00      WATR
+ATOM    674 HT   HOH    81     -13.612 4.86136 25.3479  1.00  0.00      WATR
+ATOM    675 OT   HOH    82     -10.392 6.73869 25.3479  1.00  0.00      WATR
+ATOM    676 HT   HOH    82     -9.6352 7.32457 25.3479  1.00  0.00      WATR
+ATOM    677 HT   HOH    82     -11.149 7.32457 25.3479  1.00  0.00      WATR
+ATOM    678 OT   HOH    83     -10.392 4.27548 27.8111  1.00  0.00      WATR
+ATOM    679 HT   HOH    83     -9.6352 4.86136 27.8111  1.00  0.00      WATR
+ATOM    680 HT   HOH    83     -11.149 4.86136 27.8111  1.00  0.00      WATR
+ATOM    681 OT   HOH    84     -12.855 6.73869 27.8111  1.00  0.00      WATR
+ATOM    682 HT   HOH    84     -12.098 7.32457 27.8111  1.00  0.00      WATR
+ATOM    683 HT   HOH    84     -13.612 7.32457 27.8111  1.00  0.00      WATR
+ATOM    684 OT   HOH    85     -12.855 4.27548 30.2743  1.00  0.00      WATR
+ATOM    685 HT   HOH    85     -12.098 4.86136 30.2743  1.00  0.00      WATR
+ATOM    686 HT   HOH    85     -13.612 4.86136 30.2743  1.00  0.00      WATR
+ATOM    687 OT   HOH    86     -10.392 6.73869 30.2743  1.00  0.00      WATR
+ATOM    688 HT   HOH    86     -9.6352 7.32457 30.2743  1.00  0.00      WATR
+ATOM    689 HT   HOH    86     -11.149 7.32457 30.2743  1.00  0.00      WATR
+ATOM    690 OT   HOH    87     -10.392 4.27548 32.7375  1.00  0.00      WATR
+ATOM    691 HT   HOH    87     -9.6352 4.86136 32.7375  1.00  0.00      WATR
+ATOM    692 HT   HOH    87     -11.149 4.86136 32.7375  1.00  0.00      WATR
+ATOM    693 SOD  ION    88     -12.855 6.73869 32.7375  1.00  0.00      SALT
 ATOM    694 OT   HOH    89     -12.855 9.20189 -4.2105  1.00  0.00      WATR
 ATOM    695 HT   HOH    89     -12.098 9.78777 -4.2105  1.00  0.00      WATR
 ATOM    696 HT   HOH    89     -13.612 9.78777 -4.2105  1.00  0.00      WATR
@@ -815,40 +815,40 @@ ATOM    810 HT   HOH   127     -13.612 22.1038 -1.7473  1.00  0.00      WATR
 ATOM    811 OT   HOH   128     -12.855 19.0547 0.71587  1.00  0.00      WATR
 ATOM    812 HT   HOH   128     -12.098 19.6406 0.71587  1.00  0.00      WATR
 ATOM    813 HT   HOH   128     -13.612 19.6406 0.71587  1.00  0.00      WATR
-ATOM    814 OT   HOH   129     -10.392 21.5179 0.71587  1.00  0.00      WATR
-ATOM    815 HT   HOH   129     -9.6352 22.1038 0.71587  1.00  0.00      WATR
-ATOM    816 HT   HOH   129     -11.149 22.1038 0.71587  1.00  0.00      WATR
-ATOM    817 OT   HOH   130     -10.392 19.0547 3.17907  1.00  0.00      WATR
-ATOM    818 HT   HOH   130     -9.6352 19.6406 3.17907  1.00  0.00      WATR
-ATOM    819 HT   HOH   130     -11.149 19.6406 3.17907  1.00  0.00      WATR
-ATOM    820 OT   HOH   131     -12.855 21.5179 3.17907  1.00  0.00      WATR
-ATOM    821 HT   HOH   131     -12.098 22.1038 3.17907  1.00  0.00      WATR
-ATOM    822 HT   HOH   131     -13.612 22.1038 3.17907  1.00  0.00      WATR
-ATOM    823 OT   HOH   132     -12.855 19.0547 5.64228  1.00  0.00      WATR
-ATOM    824 HT   HOH   132     -12.098 19.6406 5.64228  1.00  0.00      WATR
-ATOM    825 HT   HOH   132     -13.612 19.6406 5.64228  1.00  0.00      WATR
-ATOM    826 OT   HOH   133     -10.392 21.5179 5.64228  1.00  0.00      WATR
-ATOM    827 HT   HOH   133     -9.6352 22.1038 5.64228  1.00  0.00      WATR
-ATOM    828 HT   HOH   133     -11.149 22.1038 5.64228  1.00  0.00      WATR
-ATOM    829 OT   HOH   134     -10.392 19.0547 8.10548  1.00  0.00      WATR
-ATOM    830 HT   HOH   134     -9.6352 19.6406 8.10548  1.00  0.00      WATR
-ATOM    831 HT   HOH   134     -11.149 19.6406 8.10548  1.00  0.00      WATR
-ATOM    832 OT   HOH   135     -12.855 21.5179 8.10548  1.00  0.00      WATR
-ATOM    833 HT   HOH   135     -12.098 22.1038 8.10548  1.00  0.00      WATR
-ATOM    834 HT   HOH   135     -13.612 22.1038 8.10548  1.00  0.00      WATR
-ATOM    835 OT   HOH   136     -12.855 19.0547 10.5686  1.00  0.00      WATR
-ATOM    836 HT   HOH   136     -12.098 19.6406 10.5686  1.00  0.00      WATR
-ATOM    837 HT   HOH   136     -13.612 19.6406 10.5686  1.00  0.00      WATR
-ATOM    838 OT   HOH   137     -10.392 21.5179 10.5686  1.00  0.00      WATR
-ATOM    839 HT   HOH   137     -9.6352 22.1038 10.5686  1.00  0.00      WATR
-ATOM    840 HT   HOH   137     -11.149 22.1038 10.5686  1.00  0.00      WATR
-ATOM    841 OT   HOH   138     -12.855 21.5179 13.0318  1.00  0.00      WATR
-ATOM    842 HT   HOH   138     -12.098 22.1038 13.0318  1.00  0.00      WATR
-ATOM    843 HT   HOH   138     -13.612 22.1038 13.0318  1.00  0.00      WATR
-ATOM    844 OT   HOH   139     -10.392 21.5179 15.4951  1.00  0.00      WATR
-ATOM    845 HT   HOH   139     -9.6352 22.1038 15.4951  1.00  0.00      WATR
-ATOM    846 HT   HOH   139     -11.149 22.1038 15.4951  1.00  0.00      WATR
-ATOM    847 SOD  ION   140     -12.855 21.5179 17.9583  1.00  0.00      SALT
+ATOM    814 SOD  ION   129     -10.392 21.5179 0.71587  1.00  0.00      SALT
+ATOM    815 OT   HOH   130     -10.392 19.0547 3.17907  1.00  0.00      WATR
+ATOM    816 HT   HOH   130     -9.6352 19.6406 3.17907  1.00  0.00      WATR
+ATOM    817 HT   HOH   130     -11.149 19.6406 3.17907  1.00  0.00      WATR
+ATOM    818 OT   HOH   131     -12.855 21.5179 3.17907  1.00  0.00      WATR
+ATOM    819 HT   HOH   131     -12.098 22.1038 3.17907  1.00  0.00      WATR
+ATOM    820 HT   HOH   131     -13.612 22.1038 3.17907  1.00  0.00      WATR
+ATOM    821 OT   HOH   132     -12.855 19.0547 5.64228  1.00  0.00      WATR
+ATOM    822 HT   HOH   132     -12.098 19.6406 5.64228  1.00  0.00      WATR
+ATOM    823 HT   HOH   132     -13.612 19.6406 5.64228  1.00  0.00      WATR
+ATOM    824 OT   HOH   133     -10.392 21.5179 5.64228  1.00  0.00      WATR
+ATOM    825 HT   HOH   133     -9.6352 22.1038 5.64228  1.00  0.00      WATR
+ATOM    826 HT   HOH   133     -11.149 22.1038 5.64228  1.00  0.00      WATR
+ATOM    827 OT   HOH   134     -10.392 19.0547 8.10548  1.00  0.00      WATR
+ATOM    828 HT   HOH   134     -9.6352 19.6406 8.10548  1.00  0.00      WATR
+ATOM    829 HT   HOH   134     -11.149 19.6406 8.10548  1.00  0.00      WATR
+ATOM    830 OT   HOH   135     -12.855 21.5179 8.10548  1.00  0.00      WATR
+ATOM    831 HT   HOH   135     -12.098 22.1038 8.10548  1.00  0.00      WATR
+ATOM    832 HT   HOH   135     -13.612 22.1038 8.10548  1.00  0.00      WATR
+ATOM    833 OT   HOH   136     -12.855 19.0547 10.5686  1.00  0.00      WATR
+ATOM    834 HT   HOH   136     -12.098 19.6406 10.5686  1.00  0.00      WATR
+ATOM    835 HT   HOH   136     -13.612 19.6406 10.5686  1.00  0.00      WATR
+ATOM    836 OT   HOH   137     -10.392 21.5179 10.5686  1.00  0.00      WATR
+ATOM    837 HT   HOH   137     -9.6352 22.1038 10.5686  1.00  0.00      WATR
+ATOM    838 HT   HOH   137     -11.149 22.1038 10.5686  1.00  0.00      WATR
+ATOM    839 OT   HOH   138     -12.855 21.5179 13.0318  1.00  0.00      WATR
+ATOM    840 HT   HOH   138     -12.098 22.1038 13.0318  1.00  0.00      WATR
+ATOM    841 HT   HOH   138     -13.612 22.1038 13.0318  1.00  0.00      WATR
+ATOM    842 OT   HOH   139     -10.392 21.5179 15.4951  1.00  0.00      WATR
+ATOM    843 HT   HOH   139     -9.6352 22.1038 15.4951  1.00  0.00      WATR
+ATOM    844 HT   HOH   139     -11.149 22.1038 15.4951  1.00  0.00      WATR
+ATOM    845 OT   HOH   140     -12.855 21.5179 17.9583  1.00  0.00      WATR
+ATOM    846 HT   HOH   140     -12.098 22.1038 17.9583  1.00  0.00      WATR
+ATOM    847 HT   HOH   140     -13.612 22.1038 17.9583  1.00  0.00      WATR
 ATOM    848 OT   HOH   141     -12.855 19.0547 20.4215  1.00  0.00      WATR
 ATOM    849 HT   HOH   141     -12.098 19.6406 20.4215  1.00  0.00      WATR
 ATOM    850 HT   HOH   141     -13.612 19.6406 20.4215  1.00  0.00      WATR
@@ -861,10 +861,10 @@ ATOM    856 HT   HOH   143     -11.149 19.6406 22.8847  1.00  0.00      WATR
 ATOM    857 OT   HOH   144     -12.855 21.5179 22.8847  1.00  0.00      WATR
 ATOM    858 HT   HOH   144     -12.098 22.1038 22.8847  1.00  0.00      WATR
 ATOM    859 HT   HOH   144     -13.612 22.1038 22.8847  1.00  0.00      WATR
-ATOM    860 SOD  ION   145     -12.855 19.0547 25.3479  1.00  0.00      SALT
-ATOM    861 OT   HOH   146     -10.392 21.5179 25.3479  1.00  0.00      WATR
-ATOM    862 HT   HOH   146     -9.6352 22.1038 25.3479  1.00  0.00      WATR
-ATOM    863 HT   HOH   146     -11.149 22.1038 25.3479  1.00  0.00      WATR
+ATOM    860 OT   HOH   145     -12.855 19.0547 25.3479  1.00  0.00      WATR
+ATOM    861 HT   HOH   145     -12.098 19.6406 25.3479  1.00  0.00      WATR
+ATOM    862 HT   HOH   145     -13.612 19.6406 25.3479  1.00  0.00      WATR
+ATOM    863 SOD  ION   146     -10.392 21.5179 25.3479  1.00  0.00      SALT
 ATOM    864 OT   HOH   147     -10.392 19.0547 27.8111  1.00  0.00      WATR
 ATOM    865 HT   HOH   147     -9.6352 19.6406 27.8111  1.00  0.00      WATR
 ATOM    866 HT   HOH   147     -11.149 19.6406 27.8111  1.00  0.00      WATR
@@ -904,95 +904,95 @@ ATOM    899 HT   HOH   158     -6.2227 2.39816 0.71587  1.00  0.00      WATR
 ATOM    900 OT   HOH   159     -5.4658 -0.6509 3.17907  1.00  0.00      WATR
 ATOM    901 HT   HOH   159     -4.7088 -0.0650 3.17907  1.00  0.00      WATR
 ATOM    902 HT   HOH   159     -6.2227 -0.0650 3.17907  1.00  0.00      WATR
-ATOM    903 SOD  ION   160     -7.9290 1.81228 3.17907  1.00  0.00      SALT
-ATOM    904 OT   HOH   161     -7.9290 -0.6509 5.64228  1.00  0.00      WATR
-ATOM    905 HT   HOH   161     -7.1720 -0.0650 5.64228  1.00  0.00      WATR
-ATOM    906 HT   HOH   161     -8.6859 -0.0650 5.64228  1.00  0.00      WATR
-ATOM    907 OT   HOH   162     -5.4658 1.81228 5.64228  1.00  0.00      WATR
-ATOM    908 HT   HOH   162     -4.7088 2.39816 5.64228  1.00  0.00      WATR
-ATOM    909 HT   HOH   162     -6.2227 2.39816 5.64228  1.00  0.00      WATR
-ATOM    910 OT   HOH   163     -5.4658 -0.6509 8.10548  1.00  0.00      WATR
-ATOM    911 HT   HOH   163     -4.7088 -0.0650 8.10548  1.00  0.00      WATR
-ATOM    912 HT   HOH   163     -6.2227 -0.0650 8.10548  1.00  0.00      WATR
-ATOM    913 OT   HOH   164     -7.9290 -0.6509 10.5686  1.00  0.00      WATR
-ATOM    914 HT   HOH   164     -7.1720 -0.0650 10.5686  1.00  0.00      WATR
-ATOM    915 HT   HOH   164     -8.6859 -0.0650 10.5686  1.00  0.00      WATR
-ATOM    916 OT   HOH   165     -5.4658 1.81228 10.5686  1.00  0.00      WATR
-ATOM    917 HT   HOH   165     -4.7088 2.39816 10.5686  1.00  0.00      WATR
-ATOM    918 HT   HOH   165     -6.2227 2.39816 10.5686  1.00  0.00      WATR
-ATOM    919 OT   HOH   166     -5.4658 -0.6509 17.9583  1.00  0.00      WATR
-ATOM    920 HT   HOH   166     -4.7088 -0.0650 17.9583  1.00  0.00      WATR
-ATOM    921 HT   HOH   166     -6.2227 -0.0650 17.9583  1.00  0.00      WATR
-ATOM    922 OT   HOH   167     -7.9290 1.81228 17.9583  1.00  0.00      WATR
-ATOM    923 HT   HOH   167     -7.1720 2.39816 17.9583  1.00  0.00      WATR
-ATOM    924 HT   HOH   167     -8.6859 2.39816 17.9583  1.00  0.00      WATR
-ATOM    925 OT   HOH   168     -7.9290 -0.6509 20.4215  1.00  0.00      WATR
-ATOM    926 HT   HOH   168     -7.1720 -0.0650 20.4215  1.00  0.00      WATR
-ATOM    927 HT   HOH   168     -8.6859 -0.0650 20.4215  1.00  0.00      WATR
-ATOM    928 OT   HOH   169     -5.4658 -0.6509 22.8847  1.00  0.00      WATR
-ATOM    929 HT   HOH   169     -4.7088 -0.0650 22.8847  1.00  0.00      WATR
-ATOM    930 HT   HOH   169     -6.2227 -0.0650 22.8847  1.00  0.00      WATR
-ATOM    931 OT   HOH   170     -7.9290 1.81228 22.8847  1.00  0.00      WATR
-ATOM    932 HT   HOH   170     -7.1720 2.39816 22.8847  1.00  0.00      WATR
-ATOM    933 HT   HOH   170     -8.6859 2.39816 22.8847  1.00  0.00      WATR
-ATOM    934 OT   HOH   171     -7.9290 -0.6509 25.3479  1.00  0.00      WATR
-ATOM    935 HT   HOH   171     -7.1720 -0.0650 25.3479  1.00  0.00      WATR
-ATOM    936 HT   HOH   171     -8.6859 -0.0650 25.3479  1.00  0.00      WATR
-ATOM    937 OT   HOH   172     -5.4658 1.81228 25.3479  1.00  0.00      WATR
-ATOM    938 HT   HOH   172     -4.7088 2.39816 25.3479  1.00  0.00      WATR
-ATOM    939 HT   HOH   172     -6.2227 2.39816 25.3479  1.00  0.00      WATR
-ATOM    940 OT   HOH   173     -5.4658 -0.6509 27.8111  1.00  0.00      WATR
-ATOM    941 HT   HOH   173     -4.7088 -0.0650 27.8111  1.00  0.00      WATR
-ATOM    942 HT   HOH   173     -6.2227 -0.0650 27.8111  1.00  0.00      WATR
-ATOM    943 OT   HOH   174     -7.9290 1.81228 27.8111  1.00  0.00      WATR
-ATOM    944 HT   HOH   174     -7.1720 2.39816 27.8111  1.00  0.00      WATR
-ATOM    945 HT   HOH   174     -8.6859 2.39816 27.8111  1.00  0.00      WATR
-ATOM    946 OT   HOH   175     -7.9290 -0.6509 30.2743  1.00  0.00      WATR
-ATOM    947 HT   HOH   175     -7.1720 -0.0650 30.2743  1.00  0.00      WATR
-ATOM    948 HT   HOH   175     -8.6859 -0.0650 30.2743  1.00  0.00      WATR
-ATOM    949 OT   HOH   176     -5.4658 1.81228 30.2743  1.00  0.00      WATR
-ATOM    950 HT   HOH   176     -4.7088 2.39816 30.2743  1.00  0.00      WATR
-ATOM    951 HT   HOH   176     -6.2227 2.39816 30.2743  1.00  0.00      WATR
-ATOM    952 OT   HOH   177     -5.4658 -0.6509 32.7375  1.00  0.00      WATR
-ATOM    953 HT   HOH   177     -4.7088 -0.0650 32.7375  1.00  0.00      WATR
-ATOM    954 HT   HOH   177     -6.2227 -0.0650 32.7375  1.00  0.00      WATR
-ATOM    955 OT   HOH   178     -7.9290 1.81228 32.7375  1.00  0.00      WATR
-ATOM    956 HT   HOH   178     -7.1720 2.39816 32.7375  1.00  0.00      WATR
-ATOM    957 HT   HOH   178     -8.6859 2.39816 32.7375  1.00  0.00      WATR
-ATOM    958 SOD  ION   179     -7.9290 4.27548 -4.2105  1.00  0.00      SALT
-ATOM    959 OT   HOH   180     -5.4658 6.73869 -4.2105  1.00  0.00      WATR
-ATOM    960 HT   HOH   180     -4.7088 7.32457 -4.2105  1.00  0.00      WATR
-ATOM    961 HT   HOH   180     -6.2227 7.32457 -4.2105  1.00  0.00      WATR
-ATOM    962 OT   HOH   181     -5.4658 4.27548 -1.7473  1.00  0.00      WATR
-ATOM    963 HT   HOH   181     -4.7088 4.86136 -1.7473  1.00  0.00      WATR
-ATOM    964 HT   HOH   181     -6.2227 4.86136 -1.7473  1.00  0.00      WATR
-ATOM    965 OT   HOH   182     -7.9290 6.73869 -1.7473  1.00  0.00      WATR
-ATOM    966 HT   HOH   182     -7.1720 7.32457 -1.7473  1.00  0.00      WATR
-ATOM    967 HT   HOH   182     -8.6859 7.32457 -1.7473  1.00  0.00      WATR
-ATOM    968 OT   HOH   183     -7.9290 4.27548 0.71587  1.00  0.00      WATR
-ATOM    969 HT   HOH   183     -7.1720 4.86136 0.71587  1.00  0.00      WATR
-ATOM    970 HT   HOH   183     -8.6859 4.86136 0.71587  1.00  0.00      WATR
-ATOM    971 OT   HOH   184     -5.4658 6.73869 0.71587  1.00  0.00      WATR
-ATOM    972 HT   HOH   184     -4.7088 7.32457 0.71587  1.00  0.00      WATR
-ATOM    973 HT   HOH   184     -6.2227 7.32457 0.71587  1.00  0.00      WATR
-ATOM    974 OT   HOH   185     -5.4658 4.27548 3.17907  1.00  0.00      WATR
-ATOM    975 HT   HOH   185     -4.7088 4.86136 3.17907  1.00  0.00      WATR
-ATOM    976 HT   HOH   185     -6.2227 4.86136 3.17907  1.00  0.00      WATR
-ATOM    977 OT   HOH   186     -7.9290 6.73869 3.17907  1.00  0.00      WATR
-ATOM    978 HT   HOH   186     -7.1720 7.32457 3.17907  1.00  0.00      WATR
-ATOM    979 HT   HOH   186     -8.6859 7.32457 3.17907  1.00  0.00      WATR
-ATOM    980 OT   HOH   187     -7.9290 4.27548 5.64228  1.00  0.00      WATR
-ATOM    981 HT   HOH   187     -7.1720 4.86136 5.64228  1.00  0.00      WATR
-ATOM    982 HT   HOH   187     -8.6859 4.86136 5.64228  1.00  0.00      WATR
-ATOM    983 OT   HOH   188     -7.9290 6.73869 17.9583  1.00  0.00      WATR
-ATOM    984 HT   HOH   188     -7.1720 7.32457 17.9583  1.00  0.00      WATR
-ATOM    985 HT   HOH   188     -8.6859 7.32457 17.9583  1.00  0.00      WATR
-ATOM    986 OT   HOH   189     -7.9290 4.27548 20.4215  1.00  0.00      WATR
-ATOM    987 HT   HOH   189     -7.1720 4.86136 20.4215  1.00  0.00      WATR
-ATOM    988 HT   HOH   189     -8.6859 4.86136 20.4215  1.00  0.00      WATR
-ATOM    989 OT   HOH   190     -7.9290 4.27548 25.3479  1.00  0.00      WATR
-ATOM    990 HT   HOH   190     -7.1720 4.86136 25.3479  1.00  0.00      WATR
-ATOM    991 HT   HOH   190     -8.6859 4.86136 25.3479  1.00  0.00      WATR
+ATOM    903 OT   HOH   160     -7.9290 1.81228 3.17907  1.00  0.00      WATR
+ATOM    904 HT   HOH   160     -7.1720 2.39816 3.17907  1.00  0.00      WATR
+ATOM    905 HT   HOH   160     -8.6859 2.39816 3.17907  1.00  0.00      WATR
+ATOM    906 OT   HOH   161     -7.9290 -0.6509 5.64228  1.00  0.00      WATR
+ATOM    907 HT   HOH   161     -7.1720 -0.0650 5.64228  1.00  0.00      WATR
+ATOM    908 HT   HOH   161     -8.6859 -0.0650 5.64228  1.00  0.00      WATR
+ATOM    909 OT   HOH   162     -5.4658 1.81228 5.64228  1.00  0.00      WATR
+ATOM    910 HT   HOH   162     -4.7088 2.39816 5.64228  1.00  0.00      WATR
+ATOM    911 HT   HOH   162     -6.2227 2.39816 5.64228  1.00  0.00      WATR
+ATOM    912 OT   HOH   163     -5.4658 -0.6509 8.10548  1.00  0.00      WATR
+ATOM    913 HT   HOH   163     -4.7088 -0.0650 8.10548  1.00  0.00      WATR
+ATOM    914 HT   HOH   163     -6.2227 -0.0650 8.10548  1.00  0.00      WATR
+ATOM    915 OT   HOH   164     -7.9290 -0.6509 10.5686  1.00  0.00      WATR
+ATOM    916 HT   HOH   164     -7.1720 -0.0650 10.5686  1.00  0.00      WATR
+ATOM    917 HT   HOH   164     -8.6859 -0.0650 10.5686  1.00  0.00      WATR
+ATOM    918 OT   HOH   165     -5.4658 1.81228 10.5686  1.00  0.00      WATR
+ATOM    919 HT   HOH   165     -4.7088 2.39816 10.5686  1.00  0.00      WATR
+ATOM    920 HT   HOH   165     -6.2227 2.39816 10.5686  1.00  0.00      WATR
+ATOM    921 OT   HOH   166     -5.4658 -0.6509 17.9583  1.00  0.00      WATR
+ATOM    922 HT   HOH   166     -4.7088 -0.0650 17.9583  1.00  0.00      WATR
+ATOM    923 HT   HOH   166     -6.2227 -0.0650 17.9583  1.00  0.00      WATR
+ATOM    924 OT   HOH   167     -7.9290 1.81228 17.9583  1.00  0.00      WATR
+ATOM    925 HT   HOH   167     -7.1720 2.39816 17.9583  1.00  0.00      WATR
+ATOM    926 HT   HOH   167     -8.6859 2.39816 17.9583  1.00  0.00      WATR
+ATOM    927 OT   HOH   168     -7.9290 -0.6509 20.4215  1.00  0.00      WATR
+ATOM    928 HT   HOH   168     -7.1720 -0.0650 20.4215  1.00  0.00      WATR
+ATOM    929 HT   HOH   168     -8.6859 -0.0650 20.4215  1.00  0.00      WATR
+ATOM    930 OT   HOH   169     -5.4658 -0.6509 22.8847  1.00  0.00      WATR
+ATOM    931 HT   HOH   169     -4.7088 -0.0650 22.8847  1.00  0.00      WATR
+ATOM    932 HT   HOH   169     -6.2227 -0.0650 22.8847  1.00  0.00      WATR
+ATOM    933 OT   HOH   170     -7.9290 1.81228 22.8847  1.00  0.00      WATR
+ATOM    934 HT   HOH   170     -7.1720 2.39816 22.8847  1.00  0.00      WATR
+ATOM    935 HT   HOH   170     -8.6859 2.39816 22.8847  1.00  0.00      WATR
+ATOM    936 OT   HOH   171     -7.9290 -0.6509 25.3479  1.00  0.00      WATR
+ATOM    937 HT   HOH   171     -7.1720 -0.0650 25.3479  1.00  0.00      WATR
+ATOM    938 HT   HOH   171     -8.6859 -0.0650 25.3479  1.00  0.00      WATR
+ATOM    939 OT   HOH   172     -5.4658 1.81228 25.3479  1.00  0.00      WATR
+ATOM    940 HT   HOH   172     -4.7088 2.39816 25.3479  1.00  0.00      WATR
+ATOM    941 HT   HOH   172     -6.2227 2.39816 25.3479  1.00  0.00      WATR
+ATOM    942 OT   HOH   173     -5.4658 -0.6509 27.8111  1.00  0.00      WATR
+ATOM    943 HT   HOH   173     -4.7088 -0.0650 27.8111  1.00  0.00      WATR
+ATOM    944 HT   HOH   173     -6.2227 -0.0650 27.8111  1.00  0.00      WATR
+ATOM    945 OT   HOH   174     -7.9290 1.81228 27.8111  1.00  0.00      WATR
+ATOM    946 HT   HOH   174     -7.1720 2.39816 27.8111  1.00  0.00      WATR
+ATOM    947 HT   HOH   174     -8.6859 2.39816 27.8111  1.00  0.00      WATR
+ATOM    948 OT   HOH   175     -7.9290 -0.6509 30.2743  1.00  0.00      WATR
+ATOM    949 HT   HOH   175     -7.1720 -0.0650 30.2743  1.00  0.00      WATR
+ATOM    950 HT   HOH   175     -8.6859 -0.0650 30.2743  1.00  0.00      WATR
+ATOM    951 OT   HOH   176     -5.4658 1.81228 30.2743  1.00  0.00      WATR
+ATOM    952 HT   HOH   176     -4.7088 2.39816 30.2743  1.00  0.00      WATR
+ATOM    953 HT   HOH   176     -6.2227 2.39816 30.2743  1.00  0.00      WATR
+ATOM    954 OT   HOH   177     -5.4658 -0.6509 32.7375  1.00  0.00      WATR
+ATOM    955 HT   HOH   177     -4.7088 -0.0650 32.7375  1.00  0.00      WATR
+ATOM    956 HT   HOH   177     -6.2227 -0.0650 32.7375  1.00  0.00      WATR
+ATOM    957 OT   HOH   178     -7.9290 1.81228 32.7375  1.00  0.00      WATR
+ATOM    958 HT   HOH   178     -7.1720 2.39816 32.7375  1.00  0.00      WATR
+ATOM    959 HT   HOH   178     -8.6859 2.39816 32.7375  1.00  0.00      WATR
+ATOM    960 OT   HOH   179     -7.9290 4.27548 -4.2105  1.00  0.00      WATR
+ATOM    961 HT   HOH   179     -7.1720 4.86136 -4.2105  1.00  0.00      WATR
+ATOM    962 HT   HOH   179     -8.6859 4.86136 -4.2105  1.00  0.00      WATR
+ATOM    963 OT   HOH   180     -5.4658 6.73869 -4.2105  1.00  0.00      WATR
+ATOM    964 HT   HOH   180     -4.7088 7.32457 -4.2105  1.00  0.00      WATR
+ATOM    965 HT   HOH   180     -6.2227 7.32457 -4.2105  1.00  0.00      WATR
+ATOM    966 OT   HOH   181     -5.4658 4.27548 -1.7473  1.00  0.00      WATR
+ATOM    967 HT   HOH   181     -4.7088 4.86136 -1.7473  1.00  0.00      WATR
+ATOM    968 HT   HOH   181     -6.2227 4.86136 -1.7473  1.00  0.00      WATR
+ATOM    969 OT   HOH   182     -7.9290 6.73869 -1.7473  1.00  0.00      WATR
+ATOM    970 HT   HOH   182     -7.1720 7.32457 -1.7473  1.00  0.00      WATR
+ATOM    971 HT   HOH   182     -8.6859 7.32457 -1.7473  1.00  0.00      WATR
+ATOM    972 OT   HOH   183     -7.9290 4.27548 0.71587  1.00  0.00      WATR
+ATOM    973 HT   HOH   183     -7.1720 4.86136 0.71587  1.00  0.00      WATR
+ATOM    974 HT   HOH   183     -8.6859 4.86136 0.71587  1.00  0.00      WATR
+ATOM    975 OT   HOH   184     -5.4658 6.73869 0.71587  1.00  0.00      WATR
+ATOM    976 HT   HOH   184     -4.7088 7.32457 0.71587  1.00  0.00      WATR
+ATOM    977 HT   HOH   184     -6.2227 7.32457 0.71587  1.00  0.00      WATR
+ATOM    978 OT   HOH   185     -5.4658 4.27548 3.17907  1.00  0.00      WATR
+ATOM    979 HT   HOH   185     -4.7088 4.86136 3.17907  1.00  0.00      WATR
+ATOM    980 HT   HOH   185     -6.2227 4.86136 3.17907  1.00  0.00      WATR
+ATOM    981 OT   HOH   186     -7.9290 6.73869 3.17907  1.00  0.00      WATR
+ATOM    982 HT   HOH   186     -7.1720 7.32457 3.17907  1.00  0.00      WATR
+ATOM    983 HT   HOH   186     -8.6859 7.32457 3.17907  1.00  0.00      WATR
+ATOM    984 SOD  ION   187     -7.9290 4.27548 5.64228  1.00  0.00      SALT
+ATOM    985 OT   HOH   188     -7.9290 6.73869 17.9583  1.00  0.00      WATR
+ATOM    986 HT   HOH   188     -7.1720 7.32457 17.9583  1.00  0.00      WATR
+ATOM    987 HT   HOH   188     -8.6859 7.32457 17.9583  1.00  0.00      WATR
+ATOM    988 OT   HOH   189     -7.9290 4.27548 20.4215  1.00  0.00      WATR
+ATOM    989 HT   HOH   189     -7.1720 4.86136 20.4215  1.00  0.00      WATR
+ATOM    990 HT   HOH   189     -8.6859 4.86136 20.4215  1.00  0.00      WATR
+ATOM    991 SOD  ION   190     -7.9290 4.27548 25.3479  1.00  0.00      SALT
 ATOM    992 OT   HOH   191     -5.4658 4.27548 27.8111  1.00  0.00      WATR
 ATOM    993 HT   HOH   191     -4.7088 4.86136 27.8111  1.00  0.00      WATR
 ATOM    994 HT   HOH   191     -6.2227 4.86136 27.8111  1.00  0.00      WATR
@@ -1038,64 +1038,64 @@ ATOM   1033 HT   HOH   204     -8.6859 17.1773 27.8111  1.00  0.00      WATR
 ATOM   1034 OT   HOH   205     -7.9290 14.1283 30.2743  1.00  0.00      WATR
 ATOM   1035 HT   HOH   205     -7.1720 14.7141 30.2743  1.00  0.00      WATR
 ATOM   1036 HT   HOH   205     -8.6859 14.7141 30.2743  1.00  0.00      WATR
-ATOM   1037 SOD  ION   206     -5.4658 16.5915 30.2743  1.00  0.00      SALT
-ATOM   1038 OT   HOH   207     -7.9290 16.5915 32.7375  1.00  0.00      WATR
-ATOM   1039 HT   HOH   207     -7.1720 17.1773 32.7375  1.00  0.00      WATR
-ATOM   1040 HT   HOH   207     -8.6859 17.1773 32.7375  1.00  0.00      WATR
-ATOM   1041 OT   HOH   208     -7.9290 19.0547 -4.2105  1.00  0.00      WATR
-ATOM   1042 HT   HOH   208     -7.1720 19.6406 -4.2105  1.00  0.00      WATR
-ATOM   1043 HT   HOH   208     -8.6859 19.6406 -4.2105  1.00  0.00      WATR
-ATOM   1044 OT   HOH   209     -5.4658 21.5179 -4.2105  1.00  0.00      WATR
-ATOM   1045 HT   HOH   209     -4.7088 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1046 HT   HOH   209     -6.2227 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1047 OT   HOH   210     -7.9290 21.5179 -1.7473  1.00  0.00      WATR
-ATOM   1048 HT   HOH   210     -7.1720 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1049 HT   HOH   210     -8.6859 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1050 OT   HOH   211     -7.9290 21.5179 3.17907  1.00  0.00      WATR
-ATOM   1051 HT   HOH   211     -7.1720 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1052 HT   HOH   211     -8.6859 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1053 OT   HOH   212     -7.9290 19.0547 5.64228  1.00  0.00      WATR
-ATOM   1054 HT   HOH   212     -7.1720 19.6406 5.64228  1.00  0.00      WATR
-ATOM   1055 HT   HOH   212     -8.6859 19.6406 5.64228  1.00  0.00      WATR
-ATOM   1056 OT   HOH   213     -5.4658 21.5179 5.64228  1.00  0.00      WATR
-ATOM   1057 HT   HOH   213     -4.7088 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1058 HT   HOH   213     -6.2227 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1059 OT   HOH   214     -7.9290 21.5179 8.10548  1.00  0.00      WATR
-ATOM   1060 HT   HOH   214     -7.1720 22.1038 8.10548  1.00  0.00      WATR
-ATOM   1061 HT   HOH   214     -8.6859 22.1038 8.10548  1.00  0.00      WATR
-ATOM   1062 OT   HOH   215     -5.4658 21.5179 20.4215  1.00  0.00      WATR
-ATOM   1063 HT   HOH   215     -4.7088 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1064 HT   HOH   215     -6.2227 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1065 OT   HOH   216     -7.9290 21.5179 22.8847  1.00  0.00      WATR
-ATOM   1066 HT   HOH   216     -7.1720 22.1038 22.8847  1.00  0.00      WATR
-ATOM   1067 HT   HOH   216     -8.6859 22.1038 22.8847  1.00  0.00      WATR
-ATOM   1068 OT   HOH   217     -5.4658 21.5179 25.3479  1.00  0.00      WATR
-ATOM   1069 HT   HOH   217     -4.7088 22.1038 25.3479  1.00  0.00      WATR
-ATOM   1070 HT   HOH   217     -6.2227 22.1038 25.3479  1.00  0.00      WATR
-ATOM   1071 OT   HOH   218     -5.4658 19.0547 27.8111  1.00  0.00      WATR
-ATOM   1072 HT   HOH   218     -4.7088 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1073 HT   HOH   218     -6.2227 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1074 OT   HOH   219     -7.9290 21.5179 27.8111  1.00  0.00      WATR
-ATOM   1075 HT   HOH   219     -7.1720 22.1038 27.8111  1.00  0.00      WATR
-ATOM   1076 HT   HOH   219     -8.6859 22.1038 27.8111  1.00  0.00      WATR
-ATOM   1077 OT   HOH   220     -7.9290 19.0547 30.2743  1.00  0.00      WATR
-ATOM   1078 HT   HOH   220     -7.1720 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1079 HT   HOH   220     -8.6859 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1080 OT   HOH   221     -5.4658 21.5179 30.2743  1.00  0.00      WATR
-ATOM   1081 HT   HOH   221     -4.7088 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1082 HT   HOH   221     -6.2227 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1083 OT   HOH   222     -5.4658 19.0547 32.7375  1.00  0.00      WATR
-ATOM   1084 HT   HOH   222     -4.7088 19.6406 32.7375  1.00  0.00      WATR
-ATOM   1085 HT   HOH   222     -6.2227 19.6406 32.7375  1.00  0.00      WATR
-ATOM   1086 OT   HOH   223     -7.9290 21.5179 32.7375  1.00  0.00      WATR
-ATOM   1087 HT   HOH   223     -7.1720 22.1038 32.7375  1.00  0.00      WATR
-ATOM   1088 HT   HOH   223     -8.6859 22.1038 32.7375  1.00  0.00      WATR
-ATOM   1089 OT   HOH   224     -3.0026 -0.6509 -4.2105  1.00  0.00      WATR
-ATOM   1090 HT   HOH   224     -2.2456 -0.0650 -4.2105  1.00  0.00      WATR
-ATOM   1091 HT   HOH   224     -3.7595 -0.0650 -4.2105  1.00  0.00      WATR
-ATOM   1092 OT   HOH   225     -0.5393 1.81228 -4.2105  1.00  0.00      WATR
-ATOM   1093 HT   HOH   225     0.21755 2.39816 -4.2105  1.00  0.00      WATR
-ATOM   1094 HT   HOH   225     -1.2963 2.39816 -4.2105  1.00  0.00      WATR
+ATOM   1037 OT   HOH   206     -5.4658 16.5915 30.2743  1.00  0.00      WATR
+ATOM   1038 HT   HOH   206     -4.7088 17.1773 30.2743  1.00  0.00      WATR
+ATOM   1039 HT   HOH   206     -6.2227 17.1773 30.2743  1.00  0.00      WATR
+ATOM   1040 OT   HOH   207     -7.9290 16.5915 32.7375  1.00  0.00      WATR
+ATOM   1041 HT   HOH   207     -7.1720 17.1773 32.7375  1.00  0.00      WATR
+ATOM   1042 HT   HOH   207     -8.6859 17.1773 32.7375  1.00  0.00      WATR
+ATOM   1043 OT   HOH   208     -7.9290 19.0547 -4.2105  1.00  0.00      WATR
+ATOM   1044 HT   HOH   208     -7.1720 19.6406 -4.2105  1.00  0.00      WATR
+ATOM   1045 HT   HOH   208     -8.6859 19.6406 -4.2105  1.00  0.00      WATR
+ATOM   1046 OT   HOH   209     -5.4658 21.5179 -4.2105  1.00  0.00      WATR
+ATOM   1047 HT   HOH   209     -4.7088 22.1038 -4.2105  1.00  0.00      WATR
+ATOM   1048 HT   HOH   209     -6.2227 22.1038 -4.2105  1.00  0.00      WATR
+ATOM   1049 OT   HOH   210     -7.9290 21.5179 -1.7473  1.00  0.00      WATR
+ATOM   1050 HT   HOH   210     -7.1720 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1051 HT   HOH   210     -8.6859 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1052 OT   HOH   211     -7.9290 21.5179 3.17907  1.00  0.00      WATR
+ATOM   1053 HT   HOH   211     -7.1720 22.1038 3.17907  1.00  0.00      WATR
+ATOM   1054 HT   HOH   211     -8.6859 22.1038 3.17907  1.00  0.00      WATR
+ATOM   1055 OT   HOH   212     -7.9290 19.0547 5.64228  1.00  0.00      WATR
+ATOM   1056 HT   HOH   212     -7.1720 19.6406 5.64228  1.00  0.00      WATR
+ATOM   1057 HT   HOH   212     -8.6859 19.6406 5.64228  1.00  0.00      WATR
+ATOM   1058 OT   HOH   213     -5.4658 21.5179 5.64228  1.00  0.00      WATR
+ATOM   1059 HT   HOH   213     -4.7088 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1060 HT   HOH   213     -6.2227 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1061 OT   HOH   214     -7.9290 21.5179 8.10548  1.00  0.00      WATR
+ATOM   1062 HT   HOH   214     -7.1720 22.1038 8.10548  1.00  0.00      WATR
+ATOM   1063 HT   HOH   214     -8.6859 22.1038 8.10548  1.00  0.00      WATR
+ATOM   1064 OT   HOH   215     -5.4658 21.5179 20.4215  1.00  0.00      WATR
+ATOM   1065 HT   HOH   215     -4.7088 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1066 HT   HOH   215     -6.2227 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1067 OT   HOH   216     -7.9290 21.5179 22.8847  1.00  0.00      WATR
+ATOM   1068 HT   HOH   216     -7.1720 22.1038 22.8847  1.00  0.00      WATR
+ATOM   1069 HT   HOH   216     -8.6859 22.1038 22.8847  1.00  0.00      WATR
+ATOM   1070 OT   HOH   217     -5.4658 21.5179 25.3479  1.00  0.00      WATR
+ATOM   1071 HT   HOH   217     -4.7088 22.1038 25.3479  1.00  0.00      WATR
+ATOM   1072 HT   HOH   217     -6.2227 22.1038 25.3479  1.00  0.00      WATR
+ATOM   1073 OT   HOH   218     -5.4658 19.0547 27.8111  1.00  0.00      WATR
+ATOM   1074 HT   HOH   218     -4.7088 19.6406 27.8111  1.00  0.00      WATR
+ATOM   1075 HT   HOH   218     -6.2227 19.6406 27.8111  1.00  0.00      WATR
+ATOM   1076 OT   HOH   219     -7.9290 21.5179 27.8111  1.00  0.00      WATR
+ATOM   1077 HT   HOH   219     -7.1720 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1078 HT   HOH   219     -8.6859 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1079 OT   HOH   220     -7.9290 19.0547 30.2743  1.00  0.00      WATR
+ATOM   1080 HT   HOH   220     -7.1720 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1081 HT   HOH   220     -8.6859 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1082 OT   HOH   221     -5.4658 21.5179 30.2743  1.00  0.00      WATR
+ATOM   1083 HT   HOH   221     -4.7088 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1084 HT   HOH   221     -6.2227 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1085 OT   HOH   222     -5.4658 19.0547 32.7375  1.00  0.00      WATR
+ATOM   1086 HT   HOH   222     -4.7088 19.6406 32.7375  1.00  0.00      WATR
+ATOM   1087 HT   HOH   222     -6.2227 19.6406 32.7375  1.00  0.00      WATR
+ATOM   1088 OT   HOH   223     -7.9290 21.5179 32.7375  1.00  0.00      WATR
+ATOM   1089 HT   HOH   223     -7.1720 22.1038 32.7375  1.00  0.00      WATR
+ATOM   1090 HT   HOH   223     -8.6859 22.1038 32.7375  1.00  0.00      WATR
+ATOM   1091 OT   HOH   224     -3.0026 -0.6509 -4.2105  1.00  0.00      WATR
+ATOM   1092 HT   HOH   224     -2.2456 -0.0650 -4.2105  1.00  0.00      WATR
+ATOM   1093 HT   HOH   224     -3.7595 -0.0650 -4.2105  1.00  0.00      WATR
+ATOM   1094 SOD  ION   225     -0.5393 1.81228 -4.2105  1.00  0.00      SALT
 ATOM   1095 OT   HOH   226     -0.5393 -0.6509 -1.7473  1.00  0.00      WATR
 ATOM   1096 HT   HOH   226     0.21755 -0.0650 -1.7473  1.00  0.00      WATR
 ATOM   1097 HT   HOH   226     -1.2963 -0.0650 -1.7473  1.00  0.00      WATR
@@ -1126,468 +1126,468 @@ ATOM   1121 HT   HOH   234     -1.2963 -0.0650 8.10548  1.00  0.00      WATR
 ATOM   1122 OT   HOH   235     -3.0026 1.81228 8.10548  1.00  0.00      WATR
 ATOM   1123 HT   HOH   235     -2.2456 2.39816 8.10548  1.00  0.00      WATR
 ATOM   1124 HT   HOH   235     -3.7595 2.39816 8.10548  1.00  0.00      WATR
-ATOM   1125 OT   HOH   236     -3.0026 -0.6509 10.5686  1.00  0.00      WATR
-ATOM   1126 HT   HOH   236     -2.2456 -0.0650 10.5686  1.00  0.00      WATR
-ATOM   1127 HT   HOH   236     -3.7595 -0.0650 10.5686  1.00  0.00      WATR
-ATOM   1128 OT   HOH   237     -0.5393 1.81228 10.5686  1.00  0.00      WATR
-ATOM   1129 HT   HOH   237     0.21755 2.39816 10.5686  1.00  0.00      WATR
-ATOM   1130 HT   HOH   237     -1.2963 2.39816 10.5686  1.00  0.00      WATR
-ATOM   1131 OT   HOH   238     -0.5393 -0.6509 13.0318  1.00  0.00      WATR
-ATOM   1132 HT   HOH   238     0.21755 -0.0650 13.0318  1.00  0.00      WATR
-ATOM   1133 HT   HOH   238     -1.2963 -0.0650 13.0318  1.00  0.00      WATR
-ATOM   1134 OT   HOH   239     -0.5393 -0.6509 17.9583  1.00  0.00      WATR
-ATOM   1135 HT   HOH   239     0.21755 -0.0650 17.9583  1.00  0.00      WATR
-ATOM   1136 HT   HOH   239     -1.2963 -0.0650 17.9583  1.00  0.00      WATR
-ATOM   1137 OT   HOH   240     -3.0026 -0.6509 20.4215  1.00  0.00      WATR
-ATOM   1138 HT   HOH   240     -2.2456 -0.0650 20.4215  1.00  0.00      WATR
-ATOM   1139 HT   HOH   240     -3.7595 -0.0650 20.4215  1.00  0.00      WATR
-ATOM   1140 OT   HOH   241     -0.5393 -0.6509 22.8847  1.00  0.00      WATR
-ATOM   1141 HT   HOH   241     0.21755 -0.0650 22.8847  1.00  0.00      WATR
-ATOM   1142 HT   HOH   241     -1.2963 -0.0650 22.8847  1.00  0.00      WATR
-ATOM   1143 OT   HOH   242     -3.0026 1.81228 22.8847  1.00  0.00      WATR
-ATOM   1144 HT   HOH   242     -2.2456 2.39816 22.8847  1.00  0.00      WATR
-ATOM   1145 HT   HOH   242     -3.7595 2.39816 22.8847  1.00  0.00      WATR
-ATOM   1146 OT   HOH   243     -3.0026 -0.6509 25.3479  1.00  0.00      WATR
-ATOM   1147 HT   HOH   243     -2.2456 -0.0650 25.3479  1.00  0.00      WATR
-ATOM   1148 HT   HOH   243     -3.7595 -0.0650 25.3479  1.00  0.00      WATR
-ATOM   1149 OT   HOH   244     -0.5393 1.81228 25.3479  1.00  0.00      WATR
-ATOM   1150 HT   HOH   244     0.21755 2.39816 25.3479  1.00  0.00      WATR
-ATOM   1151 HT   HOH   244     -1.2963 2.39816 25.3479  1.00  0.00      WATR
-ATOM   1152 OT   HOH   245     -0.5393 -0.6509 27.8111  1.00  0.00      WATR
-ATOM   1153 HT   HOH   245     0.21755 -0.0650 27.8111  1.00  0.00      WATR
-ATOM   1154 HT   HOH   245     -1.2963 -0.0650 27.8111  1.00  0.00      WATR
-ATOM   1155 OT   HOH   246     -3.0026 1.81228 27.8111  1.00  0.00      WATR
-ATOM   1156 HT   HOH   246     -2.2456 2.39816 27.8111  1.00  0.00      WATR
-ATOM   1157 HT   HOH   246     -3.7595 2.39816 27.8111  1.00  0.00      WATR
-ATOM   1158 OT   HOH   247     -3.0026 -0.6509 30.2743  1.00  0.00      WATR
-ATOM   1159 HT   HOH   247     -2.2456 -0.0650 30.2743  1.00  0.00      WATR
-ATOM   1160 HT   HOH   247     -3.7595 -0.0650 30.2743  1.00  0.00      WATR
-ATOM   1161 OT   HOH   248     -0.5393 1.81228 30.2743  1.00  0.00      WATR
-ATOM   1162 HT   HOH   248     0.21755 2.39816 30.2743  1.00  0.00      WATR
-ATOM   1163 HT   HOH   248     -1.2963 2.39816 30.2743  1.00  0.00      WATR
-ATOM   1164 OT   HOH   249     -0.5393 -0.6509 32.7375  1.00  0.00      WATR
-ATOM   1165 HT   HOH   249     0.21755 -0.0650 32.7375  1.00  0.00      WATR
-ATOM   1166 HT   HOH   249     -1.2963 -0.0650 32.7375  1.00  0.00      WATR
-ATOM   1167 OT   HOH   250     -3.0026 1.81228 32.7375  1.00  0.00      WATR
-ATOM   1168 HT   HOH   250     -2.2456 2.39816 32.7375  1.00  0.00      WATR
-ATOM   1169 HT   HOH   250     -3.7595 2.39816 32.7375  1.00  0.00      WATR
-ATOM   1170 OT   HOH   251     -3.0026 4.27548 -4.2105  1.00  0.00      WATR
-ATOM   1171 HT   HOH   251     -2.2456 4.86136 -4.2105  1.00  0.00      WATR
-ATOM   1172 HT   HOH   251     -3.7595 4.86136 -4.2105  1.00  0.00      WATR
-ATOM   1173 OT   HOH   252     -0.5393 6.73869 -4.2105  1.00  0.00      WATR
-ATOM   1174 HT   HOH   252     0.21755 7.32457 -4.2105  1.00  0.00      WATR
-ATOM   1175 HT   HOH   252     -1.2963 7.32457 -4.2105  1.00  0.00      WATR
-ATOM   1176 OT   HOH   253     -3.0026 4.27548 0.71587  1.00  0.00      WATR
-ATOM   1177 HT   HOH   253     -2.2456 4.86136 0.71587  1.00  0.00      WATR
-ATOM   1178 HT   HOH   253     -3.7595 4.86136 0.71587  1.00  0.00      WATR
-ATOM   1179 OT   HOH   254     -3.0026 4.27548 5.64228  1.00  0.00      WATR
-ATOM   1180 HT   HOH   254     -2.2456 4.86136 5.64228  1.00  0.00      WATR
-ATOM   1181 HT   HOH   254     -3.7595 4.86136 5.64228  1.00  0.00      WATR
-ATOM   1182 OT   HOH   255     -0.5393 4.27548 8.10548  1.00  0.00      WATR
-ATOM   1183 HT   HOH   255     0.21755 4.86136 8.10548  1.00  0.00      WATR
-ATOM   1184 HT   HOH   255     -1.2963 4.86136 8.10548  1.00  0.00      WATR
-ATOM   1185 OT   HOH   256     -3.0026 4.27548 10.5686  1.00  0.00      WATR
-ATOM   1186 HT   HOH   256     -2.2456 4.86136 10.5686  1.00  0.00      WATR
-ATOM   1187 HT   HOH   256     -3.7595 4.86136 10.5686  1.00  0.00      WATR
-ATOM   1188 OT   HOH   257     -0.5393 4.27548 13.0318  1.00  0.00      WATR
-ATOM   1189 HT   HOH   257     0.21755 4.86136 13.0318  1.00  0.00      WATR
-ATOM   1190 HT   HOH   257     -1.2963 4.86136 13.0318  1.00  0.00      WATR
-ATOM   1191 OT   HOH   258     -0.5393 4.27548 27.8111  1.00  0.00      WATR
-ATOM   1192 HT   HOH   258     0.21755 4.86136 27.8111  1.00  0.00      WATR
-ATOM   1193 HT   HOH   258     -1.2963 4.86136 27.8111  1.00  0.00      WATR
-ATOM   1194 OT   HOH   259     -3.0026 4.27548 30.2743  1.00  0.00      WATR
-ATOM   1195 HT   HOH   259     -2.2456 4.86136 30.2743  1.00  0.00      WATR
-ATOM   1196 HT   HOH   259     -3.7595 4.86136 30.2743  1.00  0.00      WATR
-ATOM   1197 OT   HOH   260     -0.5393 6.73869 30.2743  1.00  0.00      WATR
-ATOM   1198 HT   HOH   260     0.21755 7.32457 30.2743  1.00  0.00      WATR
-ATOM   1199 HT   HOH   260     -1.2963 7.32457 30.2743  1.00  0.00      WATR
-ATOM   1200 OT   HOH   261     -0.5393 4.27548 32.7375  1.00  0.00      WATR
-ATOM   1201 HT   HOH   261     0.21755 4.86136 32.7375  1.00  0.00      WATR
-ATOM   1202 HT   HOH   261     -1.2963 4.86136 32.7375  1.00  0.00      WATR
-ATOM   1203 OT   HOH   262     -3.0026 6.73869 32.7375  1.00  0.00      WATR
-ATOM   1204 HT   HOH   262     -2.2456 7.32457 32.7375  1.00  0.00      WATR
-ATOM   1205 HT   HOH   262     -3.7595 7.32457 32.7375  1.00  0.00      WATR
-ATOM   1206 OT   HOH   263     -0.5393 9.20189 32.7375  1.00  0.00      WATR
-ATOM   1207 HT   HOH   263     0.21755 9.78777 32.7375  1.00  0.00      WATR
-ATOM   1208 HT   HOH   263     -1.2963 9.78777 32.7375  1.00  0.00      WATR
-ATOM   1209 OT   HOH   264     -0.5393 21.5179 -4.2105  1.00  0.00      WATR
-ATOM   1210 HT   HOH   264     0.21755 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1211 HT   HOH   264     -1.2963 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1212 OT   HOH   265     -3.0026 21.5179 -1.7473  1.00  0.00      WATR
-ATOM   1213 HT   HOH   265     -2.2456 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1214 HT   HOH   265     -3.7595 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1215 OT   HOH   266     -0.5393 21.5179 0.71587  1.00  0.00      WATR
-ATOM   1216 HT   HOH   266     0.21755 22.1038 0.71587  1.00  0.00      WATR
-ATOM   1217 HT   HOH   266     -1.2963 22.1038 0.71587  1.00  0.00      WATR
-ATOM   1218 OT   HOH   267     -0.5393 19.0547 3.17907  1.00  0.00      WATR
-ATOM   1219 HT   HOH   267     0.21755 19.6406 3.17907  1.00  0.00      WATR
-ATOM   1220 HT   HOH   267     -1.2963 19.6406 3.17907  1.00  0.00      WATR
-ATOM   1221 OT   HOH   268     -3.0026 21.5179 3.17907  1.00  0.00      WATR
-ATOM   1222 HT   HOH   268     -2.2456 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1223 HT   HOH   268     -3.7595 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1224 OT   HOH   269     -3.0026 19.0547 5.64228  1.00  0.00      WATR
-ATOM   1225 HT   HOH   269     -2.2456 19.6406 5.64228  1.00  0.00      WATR
-ATOM   1226 HT   HOH   269     -3.7595 19.6406 5.64228  1.00  0.00      WATR
-ATOM   1227 OT   HOH   270     -0.5393 21.5179 5.64228  1.00  0.00      WATR
-ATOM   1228 HT   HOH   270     0.21755 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1229 HT   HOH   270     -1.2963 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1230 OT   HOH   271     -0.5393 21.5179 15.4951  1.00  0.00      WATR
-ATOM   1231 HT   HOH   271     0.21755 22.1038 15.4951  1.00  0.00      WATR
-ATOM   1232 HT   HOH   271     -1.2963 22.1038 15.4951  1.00  0.00      WATR
-ATOM   1233 OT   HOH   272     -3.0026 21.5179 17.9583  1.00  0.00      WATR
-ATOM   1234 HT   HOH   272     -2.2456 22.1038 17.9583  1.00  0.00      WATR
-ATOM   1235 HT   HOH   272     -3.7595 22.1038 17.9583  1.00  0.00      WATR
-ATOM   1236 OT   HOH   273     -0.5393 21.5179 20.4215  1.00  0.00      WATR
-ATOM   1237 HT   HOH   273     0.21755 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1238 HT   HOH   273     -1.2963 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1239 OT   HOH   274     -0.5393 19.0547 22.8847  1.00  0.00      WATR
-ATOM   1240 HT   HOH   274     0.21755 19.6406 22.8847  1.00  0.00      WATR
-ATOM   1241 HT   HOH   274     -1.2963 19.6406 22.8847  1.00  0.00      WATR
-ATOM   1242 OT   HOH   275     -3.0026 21.5179 22.8847  1.00  0.00      WATR
-ATOM   1243 HT   HOH   275     -2.2456 22.1038 22.8847  1.00  0.00      WATR
-ATOM   1244 HT   HOH   275     -3.7595 22.1038 22.8847  1.00  0.00      WATR
-ATOM   1245 OT   HOH   276     -0.5393 21.5179 25.3479  1.00  0.00      WATR
-ATOM   1246 HT   HOH   276     0.21755 22.1038 25.3479  1.00  0.00      WATR
-ATOM   1247 HT   HOH   276     -1.2963 22.1038 25.3479  1.00  0.00      WATR
-ATOM   1248 OT   HOH   277     -0.5393 19.0547 27.8111  1.00  0.00      WATR
-ATOM   1249 HT   HOH   277     0.21755 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1250 HT   HOH   277     -1.2963 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1251 OT   HOH   278     -3.0026 21.5179 27.8111  1.00  0.00      WATR
-ATOM   1252 HT   HOH   278     -2.2456 22.1038 27.8111  1.00  0.00      WATR
-ATOM   1253 HT   HOH   278     -3.7595 22.1038 27.8111  1.00  0.00      WATR
-ATOM   1254 OT   HOH   279     -3.0026 19.0547 30.2743  1.00  0.00      WATR
-ATOM   1255 HT   HOH   279     -2.2456 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1256 HT   HOH   279     -3.7595 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1257 OT   HOH   280     -0.5393 21.5179 30.2743  1.00  0.00      WATR
-ATOM   1258 HT   HOH   280     0.21755 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1259 HT   HOH   280     -1.2963 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1260 SOD  ION   281     -0.5393 19.0547 32.7375  1.00  0.00      SALT
-ATOM   1261 OT   HOH   282     -3.0026 21.5179 32.7375  1.00  0.00      WATR
-ATOM   1262 HT   HOH   282     -2.2456 22.1038 32.7375  1.00  0.00      WATR
-ATOM   1263 HT   HOH   282     -3.7595 22.1038 32.7375  1.00  0.00      WATR
-ATOM   1264 OT   HOH   283     1.92380 -0.6509 -4.2105  1.00  0.00      WATR
-ATOM   1265 HT   HOH   283     2.68075 -0.0650 -4.2105  1.00  0.00      WATR
-ATOM   1266 HT   HOH   283     1.16685 -0.0650 -4.2105  1.00  0.00      WATR
-ATOM   1267 OT   HOH   284     1.92380 1.81228 3.17907  1.00  0.00      WATR
-ATOM   1268 HT   HOH   284     2.68075 2.39816 3.17907  1.00  0.00      WATR
-ATOM   1269 HT   HOH   284     1.16685 2.39816 3.17907  1.00  0.00      WATR
-ATOM   1270 OT   HOH   285     1.92380 -0.6509 5.64228  1.00  0.00      WATR
-ATOM   1271 HT   HOH   285     2.68075 -0.0650 5.64228  1.00  0.00      WATR
-ATOM   1272 HT   HOH   285     1.16685 -0.0650 5.64228  1.00  0.00      WATR
-ATOM   1273 OT   HOH   286     4.38701 1.81228 5.64228  1.00  0.00      WATR
-ATOM   1274 HT   HOH   286     5.14396 2.39816 5.64228  1.00  0.00      WATR
-ATOM   1275 HT   HOH   286     3.63006 2.39816 5.64228  1.00  0.00      WATR
-ATOM   1276 OT   HOH   287     4.38701 -0.6509 8.10548  1.00  0.00      WATR
-ATOM   1277 HT   HOH   287     5.14396 -0.0650 8.10548  1.00  0.00      WATR
-ATOM   1278 HT   HOH   287     3.63006 -0.0650 8.10548  1.00  0.00      WATR
-ATOM   1279 OT   HOH   288     1.92380 1.81228 8.10548  1.00  0.00      WATR
-ATOM   1280 HT   HOH   288     2.68075 2.39816 8.10548  1.00  0.00      WATR
-ATOM   1281 HT   HOH   288     1.16685 2.39816 8.10548  1.00  0.00      WATR
-ATOM   1282 OT   HOH   289     1.92380 -0.6509 10.5686  1.00  0.00      WATR
-ATOM   1283 HT   HOH   289     2.68075 -0.0650 10.5686  1.00  0.00      WATR
-ATOM   1284 HT   HOH   289     1.16685 -0.0650 10.5686  1.00  0.00      WATR
-ATOM   1285 OT   HOH   290     4.38701 1.81228 10.5686  1.00  0.00      WATR
-ATOM   1286 HT   HOH   290     5.14396 2.39816 10.5686  1.00  0.00      WATR
-ATOM   1287 HT   HOH   290     3.63006 2.39816 10.5686  1.00  0.00      WATR
-ATOM   1288 OT   HOH   291     4.38701 -0.6509 13.0318  1.00  0.00      WATR
-ATOM   1289 HT   HOH   291     5.14396 -0.0650 13.0318  1.00  0.00      WATR
-ATOM   1290 HT   HOH   291     3.63006 -0.0650 13.0318  1.00  0.00      WATR
-ATOM   1291 OT   HOH   292     1.92380 1.81228 13.0318  1.00  0.00      WATR
-ATOM   1292 HT   HOH   292     2.68075 2.39816 13.0318  1.00  0.00      WATR
-ATOM   1293 HT   HOH   292     1.16685 2.39816 13.0318  1.00  0.00      WATR
-ATOM   1294 OT   HOH   293     1.92380 -0.6509 15.4951  1.00  0.00      WATR
-ATOM   1295 HT   HOH   293     2.68075 -0.0650 15.4951  1.00  0.00      WATR
-ATOM   1296 HT   HOH   293     1.16685 -0.0650 15.4951  1.00  0.00      WATR
-ATOM   1297 OT   HOH   294     4.38701 1.81228 15.4951  1.00  0.00      WATR
-ATOM   1298 HT   HOH   294     5.14396 2.39816 15.4951  1.00  0.00      WATR
-ATOM   1299 HT   HOH   294     3.63006 2.39816 15.4951  1.00  0.00      WATR
-ATOM   1300 OT   HOH   295     4.38701 -0.6509 17.9583  1.00  0.00      WATR
-ATOM   1301 HT   HOH   295     5.14396 -0.0650 17.9583  1.00  0.00      WATR
-ATOM   1302 HT   HOH   295     3.63006 -0.0650 17.9583  1.00  0.00      WATR
-ATOM   1303 OT   HOH   296     1.92380 -0.6509 20.4215  1.00  0.00      WATR
-ATOM   1304 HT   HOH   296     2.68075 -0.0650 20.4215  1.00  0.00      WATR
-ATOM   1305 HT   HOH   296     1.16685 -0.0650 20.4215  1.00  0.00      WATR
-ATOM   1306 OT   HOH   297     4.38701 1.81228 20.4215  1.00  0.00      WATR
-ATOM   1307 HT   HOH   297     5.14396 2.39816 20.4215  1.00  0.00      WATR
-ATOM   1308 HT   HOH   297     3.63006 2.39816 20.4215  1.00  0.00      WATR
-ATOM   1309 OT   HOH   298     4.38701 -0.6509 22.8847  1.00  0.00      WATR
-ATOM   1310 HT   HOH   298     5.14396 -0.0650 22.8847  1.00  0.00      WATR
-ATOM   1311 HT   HOH   298     3.63006 -0.0650 22.8847  1.00  0.00      WATR
-ATOM   1312 SOD  ION   299     1.92380 1.81228 22.8847  1.00  0.00      SALT
-ATOM   1313 OT   HOH   300     1.92380 -0.6509 25.3479  1.00  0.00      WATR
-ATOM   1314 HT   HOH   300     2.68075 -0.0650 25.3479  1.00  0.00      WATR
-ATOM   1315 HT   HOH   300     1.16685 -0.0650 25.3479  1.00  0.00      WATR
-ATOM   1316 OT   HOH   301     4.38701 1.81228 25.3479  1.00  0.00      WATR
-ATOM   1317 HT   HOH   301     5.14396 2.39816 25.3479  1.00  0.00      WATR
-ATOM   1318 HT   HOH   301     3.63006 2.39816 25.3479  1.00  0.00      WATR
-ATOM   1319 OT   HOH   302     4.38701 -0.6509 27.8111  1.00  0.00      WATR
-ATOM   1320 HT   HOH   302     5.14396 -0.0650 27.8111  1.00  0.00      WATR
-ATOM   1321 HT   HOH   302     3.63006 -0.0650 27.8111  1.00  0.00      WATR
-ATOM   1322 OT   HOH   303     1.92380 1.81228 27.8111  1.00  0.00      WATR
-ATOM   1323 HT   HOH   303     2.68075 2.39816 27.8111  1.00  0.00      WATR
-ATOM   1324 HT   HOH   303     1.16685 2.39816 27.8111  1.00  0.00      WATR
-ATOM   1325 OT   HOH   304     1.92380 -0.6509 30.2743  1.00  0.00      WATR
-ATOM   1326 HT   HOH   304     2.68075 -0.0650 30.2743  1.00  0.00      WATR
-ATOM   1327 HT   HOH   304     1.16685 -0.0650 30.2743  1.00  0.00      WATR
-ATOM   1328 OT   HOH   305     4.38701 1.81228 30.2743  1.00  0.00      WATR
-ATOM   1329 HT   HOH   305     5.14396 2.39816 30.2743  1.00  0.00      WATR
-ATOM   1330 HT   HOH   305     3.63006 2.39816 30.2743  1.00  0.00      WATR
-ATOM   1331 OT   HOH   306     4.38701 -0.6509 32.7375  1.00  0.00      WATR
-ATOM   1332 HT   HOH   306     5.14396 -0.0650 32.7375  1.00  0.00      WATR
-ATOM   1333 HT   HOH   306     3.63006 -0.0650 32.7375  1.00  0.00      WATR
-ATOM   1334 OT   HOH   307     1.92380 1.81228 32.7375  1.00  0.00      WATR
-ATOM   1335 HT   HOH   307     2.68075 2.39816 32.7375  1.00  0.00      WATR
-ATOM   1336 HT   HOH   307     1.16685 2.39816 32.7375  1.00  0.00      WATR
-ATOM   1337 OT   HOH   308     1.92380 4.27548 -4.2105  1.00  0.00      WATR
-ATOM   1338 HT   HOH   308     2.68075 4.86136 -4.2105  1.00  0.00      WATR
-ATOM   1339 HT   HOH   308     1.16685 4.86136 -4.2105  1.00  0.00      WATR
-ATOM   1340 OT   HOH   309     4.38701 6.73869 -4.2105  1.00  0.00      WATR
-ATOM   1341 HT   HOH   309     5.14396 7.32457 -4.2105  1.00  0.00      WATR
-ATOM   1342 HT   HOH   309     3.63006 7.32457 -4.2105  1.00  0.00      WATR
-ATOM   1343 OT   HOH   310     4.38701 4.27548 8.10548  1.00  0.00      WATR
-ATOM   1344 HT   HOH   310     5.14396 4.86136 8.10548  1.00  0.00      WATR
-ATOM   1345 HT   HOH   310     3.63006 4.86136 8.10548  1.00  0.00      WATR
-ATOM   1346 OT   HOH   311     1.92380 6.73869 8.10548  1.00  0.00      WATR
-ATOM   1347 HT   HOH   311     2.68075 7.32457 8.10548  1.00  0.00      WATR
-ATOM   1348 HT   HOH   311     1.16685 7.32457 8.10548  1.00  0.00      WATR
-ATOM   1349 OT   HOH   312     1.92380 4.27548 10.5686  1.00  0.00      WATR
-ATOM   1350 HT   HOH   312     2.68075 4.86136 10.5686  1.00  0.00      WATR
-ATOM   1351 HT   HOH   312     1.16685 4.86136 10.5686  1.00  0.00      WATR
-ATOM   1352 OT   HOH   313     4.38701 6.73869 10.5686  1.00  0.00      WATR
-ATOM   1353 HT   HOH   313     5.14396 7.32457 10.5686  1.00  0.00      WATR
-ATOM   1354 HT   HOH   313     3.63006 7.32457 10.5686  1.00  0.00      WATR
-ATOM   1355 OT   HOH   314     4.38701 4.27548 13.0318  1.00  0.00      WATR
-ATOM   1356 HT   HOH   314     5.14396 4.86136 13.0318  1.00  0.00      WATR
-ATOM   1357 HT   HOH   314     3.63006 4.86136 13.0318  1.00  0.00      WATR
-ATOM   1358 OT   HOH   315     1.92380 6.73869 13.0318  1.00  0.00      WATR
-ATOM   1359 HT   HOH   315     2.68075 7.32457 13.0318  1.00  0.00      WATR
-ATOM   1360 HT   HOH   315     1.16685 7.32457 13.0318  1.00  0.00      WATR
-ATOM   1361 OT   HOH   316     1.92380 4.27548 15.4951  1.00  0.00      WATR
-ATOM   1362 HT   HOH   316     2.68075 4.86136 15.4951  1.00  0.00      WATR
-ATOM   1363 HT   HOH   316     1.16685 4.86136 15.4951  1.00  0.00      WATR
-ATOM   1364 OT   HOH   317     4.38701 6.73869 15.4951  1.00  0.00      WATR
-ATOM   1365 HT   HOH   317     5.14396 7.32457 15.4951  1.00  0.00      WATR
-ATOM   1366 HT   HOH   317     3.63006 7.32457 15.4951  1.00  0.00      WATR
-ATOM   1367 OT   HOH   318     4.38701 4.27548 17.9583  1.00  0.00      WATR
-ATOM   1368 HT   HOH   318     5.14396 4.86136 17.9583  1.00  0.00      WATR
-ATOM   1369 HT   HOH   318     3.63006 4.86136 17.9583  1.00  0.00      WATR
-ATOM   1370 OT   HOH   319     4.38701 6.73869 20.4215  1.00  0.00      WATR
-ATOM   1371 HT   HOH   319     5.14396 7.32457 20.4215  1.00  0.00      WATR
-ATOM   1372 HT   HOH   319     3.63006 7.32457 20.4215  1.00  0.00      WATR
-ATOM   1373 OT   HOH   320     4.38701 4.27548 22.8847  1.00  0.00      WATR
-ATOM   1374 HT   HOH   320     5.14396 4.86136 22.8847  1.00  0.00      WATR
-ATOM   1375 HT   HOH   320     3.63006 4.86136 22.8847  1.00  0.00      WATR
-ATOM   1376 OT   HOH   321     1.92380 4.27548 25.3479  1.00  0.00      WATR
-ATOM   1377 HT   HOH   321     2.68075 4.86136 25.3479  1.00  0.00      WATR
-ATOM   1378 HT   HOH   321     1.16685 4.86136 25.3479  1.00  0.00      WATR
-ATOM   1379 OT   HOH   322     4.38701 6.73869 25.3479  1.00  0.00      WATR
-ATOM   1380 HT   HOH   322     5.14396 7.32457 25.3479  1.00  0.00      WATR
-ATOM   1381 HT   HOH   322     3.63006 7.32457 25.3479  1.00  0.00      WATR
-ATOM   1382 OT   HOH   323     4.38701 4.27548 27.8111  1.00  0.00      WATR
-ATOM   1383 HT   HOH   323     5.14396 4.86136 27.8111  1.00  0.00      WATR
-ATOM   1384 HT   HOH   323     3.63006 4.86136 27.8111  1.00  0.00      WATR
-ATOM   1385 OT   HOH   324     1.92380 6.73869 27.8111  1.00  0.00      WATR
-ATOM   1386 HT   HOH   324     2.68075 7.32457 27.8111  1.00  0.00      WATR
-ATOM   1387 HT   HOH   324     1.16685 7.32457 27.8111  1.00  0.00      WATR
-ATOM   1388 OT   HOH   325     1.92380 4.27548 30.2743  1.00  0.00      WATR
-ATOM   1389 HT   HOH   325     2.68075 4.86136 30.2743  1.00  0.00      WATR
-ATOM   1390 HT   HOH   325     1.16685 4.86136 30.2743  1.00  0.00      WATR
-ATOM   1391 OT   HOH   326     4.38701 6.73869 30.2743  1.00  0.00      WATR
-ATOM   1392 HT   HOH   326     5.14396 7.32457 30.2743  1.00  0.00      WATR
-ATOM   1393 HT   HOH   326     3.63006 7.32457 30.2743  1.00  0.00      WATR
-ATOM   1394 OT   HOH   327     4.38701 4.27548 32.7375  1.00  0.00      WATR
-ATOM   1395 HT   HOH   327     5.14396 4.86136 32.7375  1.00  0.00      WATR
-ATOM   1396 HT   HOH   327     3.63006 4.86136 32.7375  1.00  0.00      WATR
-ATOM   1397 OT   HOH   328     1.92380 6.73869 32.7375  1.00  0.00      WATR
-ATOM   1398 HT   HOH   328     2.68075 7.32457 32.7375  1.00  0.00      WATR
-ATOM   1399 HT   HOH   328     1.16685 7.32457 32.7375  1.00  0.00      WATR
-ATOM   1400 OT   HOH   329     1.92380 9.20189 -4.2105  1.00  0.00      WATR
-ATOM   1401 HT   HOH   329     2.68075 9.78777 -4.2105  1.00  0.00      WATR
-ATOM   1402 HT   HOH   329     1.16685 9.78777 -4.2105  1.00  0.00      WATR
-ATOM   1403 OT   HOH   330     4.38701 11.6651 -4.2105  1.00  0.00      WATR
-ATOM   1404 HT   HOH   330     5.14396 12.2509 -4.2105  1.00  0.00      WATR
-ATOM   1405 HT   HOH   330     3.63006 12.2509 -4.2105  1.00  0.00      WATR
-ATOM   1406 OT   HOH   331     4.38701 9.20189 13.0318  1.00  0.00      WATR
-ATOM   1407 HT   HOH   331     5.14396 9.78777 13.0318  1.00  0.00      WATR
-ATOM   1408 HT   HOH   331     3.63006 9.78777 13.0318  1.00  0.00      WATR
-ATOM   1409 OT   HOH   332     4.38701 11.6651 15.4951  1.00  0.00      WATR
-ATOM   1410 HT   HOH   332     5.14396 12.2509 15.4951  1.00  0.00      WATR
-ATOM   1411 HT   HOH   332     3.63006 12.2509 15.4951  1.00  0.00      WATR
-ATOM   1412 OT   HOH   333     4.38701 9.20189 17.9583  1.00  0.00      WATR
-ATOM   1413 HT   HOH   333     5.14396 9.78777 17.9583  1.00  0.00      WATR
-ATOM   1414 HT   HOH   333     3.63006 9.78777 17.9583  1.00  0.00      WATR
-ATOM   1415 OT   HOH   334     1.92380 11.6651 17.9583  1.00  0.00      WATR
-ATOM   1416 HT   HOH   334     2.68075 12.2509 17.9583  1.00  0.00      WATR
-ATOM   1417 HT   HOH   334     1.16685 12.2509 17.9583  1.00  0.00      WATR
-ATOM   1418 OT   HOH   335     4.38701 11.6651 20.4215  1.00  0.00      WATR
-ATOM   1419 HT   HOH   335     5.14396 12.2509 20.4215  1.00  0.00      WATR
-ATOM   1420 HT   HOH   335     3.63006 12.2509 20.4215  1.00  0.00      WATR
-ATOM   1421 OT   HOH   336     4.38701 9.20189 22.8847  1.00  0.00      WATR
-ATOM   1422 HT   HOH   336     5.14396 9.78777 22.8847  1.00  0.00      WATR
-ATOM   1423 HT   HOH   336     3.63006 9.78777 22.8847  1.00  0.00      WATR
-ATOM   1424 OT   HOH   337     1.92380 11.6651 22.8847  1.00  0.00      WATR
-ATOM   1425 HT   HOH   337     2.68075 12.2509 22.8847  1.00  0.00      WATR
-ATOM   1426 HT   HOH   337     1.16685 12.2509 22.8847  1.00  0.00      WATR
-ATOM   1427 OT   HOH   338     4.38701 11.6651 25.3479  1.00  0.00      WATR
-ATOM   1428 HT   HOH   338     5.14396 12.2509 25.3479  1.00  0.00      WATR
-ATOM   1429 HT   HOH   338     3.63006 12.2509 25.3479  1.00  0.00      WATR
-ATOM   1430 OT   HOH   339     4.38701 9.20189 27.8111  1.00  0.00      WATR
-ATOM   1431 HT   HOH   339     5.14396 9.78777 27.8111  1.00  0.00      WATR
-ATOM   1432 HT   HOH   339     3.63006 9.78777 27.8111  1.00  0.00      WATR
-ATOM   1433 OT   HOH   340     1.92380 9.20189 30.2743  1.00  0.00      WATR
-ATOM   1434 HT   HOH   340     2.68075 9.78777 30.2743  1.00  0.00      WATR
-ATOM   1435 HT   HOH   340     1.16685 9.78777 30.2743  1.00  0.00      WATR
-ATOM   1436 OT   HOH   341     4.38701 11.6651 30.2743  1.00  0.00      WATR
-ATOM   1437 HT   HOH   341     5.14396 12.2509 30.2743  1.00  0.00      WATR
-ATOM   1438 HT   HOH   341     3.63006 12.2509 30.2743  1.00  0.00      WATR
-ATOM   1439 OT   HOH   342     4.38701 9.20189 32.7375  1.00  0.00      WATR
-ATOM   1440 HT   HOH   342     5.14396 9.78777 32.7375  1.00  0.00      WATR
-ATOM   1441 HT   HOH   342     3.63006 9.78777 32.7375  1.00  0.00      WATR
-ATOM   1442 OT   HOH   343     1.92380 11.6651 32.7375  1.00  0.00      WATR
-ATOM   1443 HT   HOH   343     2.68075 12.2509 32.7375  1.00  0.00      WATR
-ATOM   1444 HT   HOH   343     1.16685 12.2509 32.7375  1.00  0.00      WATR
-ATOM   1445 SOD  ION   344     4.38701 16.5915 -4.2105  1.00  0.00      SALT
-ATOM   1446 OT   HOH   345     4.38701 14.1283 -1.7473  1.00  0.00      WATR
-ATOM   1447 HT   HOH   345     5.14396 14.7141 -1.7473  1.00  0.00      WATR
-ATOM   1448 HT   HOH   345     3.63006 14.7141 -1.7473  1.00  0.00      WATR
-ATOM   1449 OT   HOH   346     4.38701 16.5915 0.71587  1.00  0.00      WATR
-ATOM   1450 HT   HOH   346     5.14396 17.1773 0.71587  1.00  0.00      WATR
-ATOM   1451 HT   HOH   346     3.63006 17.1773 0.71587  1.00  0.00      WATR
-ATOM   1452 OT   HOH   347     1.92380 16.5915 3.17907  1.00  0.00      WATR
-ATOM   1453 HT   HOH   347     2.68075 17.1773 3.17907  1.00  0.00      WATR
-ATOM   1454 HT   HOH   347     1.16685 17.1773 3.17907  1.00  0.00      WATR
-ATOM   1455 OT   HOH   348     4.38701 16.5915 15.4951  1.00  0.00      WATR
-ATOM   1456 HT   HOH   348     5.14396 17.1773 15.4951  1.00  0.00      WATR
-ATOM   1457 HT   HOH   348     3.63006 17.1773 15.4951  1.00  0.00      WATR
-ATOM   1458 OT   HOH   349     4.38701 14.1283 17.9583  1.00  0.00      WATR
-ATOM   1459 HT   HOH   349     5.14396 14.7141 17.9583  1.00  0.00      WATR
-ATOM   1460 HT   HOH   349     3.63006 14.7141 17.9583  1.00  0.00      WATR
-ATOM   1461 OT   HOH   350     1.92380 16.5915 17.9583  1.00  0.00      WATR
-ATOM   1462 HT   HOH   350     2.68075 17.1773 17.9583  1.00  0.00      WATR
-ATOM   1463 HT   HOH   350     1.16685 17.1773 17.9583  1.00  0.00      WATR
-ATOM   1464 OT   HOH   351     1.92380 14.1283 20.4215  1.00  0.00      WATR
-ATOM   1465 HT   HOH   351     2.68075 14.7141 20.4215  1.00  0.00      WATR
-ATOM   1466 HT   HOH   351     1.16685 14.7141 20.4215  1.00  0.00      WATR
-ATOM   1467 OT   HOH   352     4.38701 16.5915 20.4215  1.00  0.00      WATR
-ATOM   1468 HT   HOH   352     5.14396 17.1773 20.4215  1.00  0.00      WATR
-ATOM   1469 HT   HOH   352     3.63006 17.1773 20.4215  1.00  0.00      WATR
-ATOM   1470 OT   HOH   353     4.38701 14.1283 22.8847  1.00  0.00      WATR
-ATOM   1471 HT   HOH   353     5.14396 14.7141 22.8847  1.00  0.00      WATR
-ATOM   1472 HT   HOH   353     3.63006 14.7141 22.8847  1.00  0.00      WATR
-ATOM   1473 OT   HOH   354     1.92380 16.5915 22.8847  1.00  0.00      WATR
-ATOM   1474 HT   HOH   354     2.68075 17.1773 22.8847  1.00  0.00      WATR
-ATOM   1475 HT   HOH   354     1.16685 17.1773 22.8847  1.00  0.00      WATR
-ATOM   1476 OT   HOH   355     4.38701 16.5915 25.3479  1.00  0.00      WATR
-ATOM   1477 HT   HOH   355     5.14396 17.1773 25.3479  1.00  0.00      WATR
-ATOM   1478 HT   HOH   355     3.63006 17.1773 25.3479  1.00  0.00      WATR
-ATOM   1479 OT   HOH   356     4.38701 14.1283 27.8111  1.00  0.00      WATR
-ATOM   1480 HT   HOH   356     5.14396 14.7141 27.8111  1.00  0.00      WATR
-ATOM   1481 HT   HOH   356     3.63006 14.7141 27.8111  1.00  0.00      WATR
-ATOM   1482 OT   HOH   357     1.92380 16.5915 27.8111  1.00  0.00      WATR
-ATOM   1483 HT   HOH   357     2.68075 17.1773 27.8111  1.00  0.00      WATR
-ATOM   1484 HT   HOH   357     1.16685 17.1773 27.8111  1.00  0.00      WATR
-ATOM   1485 OT   HOH   358     1.92380 14.1283 30.2743  1.00  0.00      WATR
-ATOM   1486 HT   HOH   358     2.68075 14.7141 30.2743  1.00  0.00      WATR
-ATOM   1487 HT   HOH   358     1.16685 14.7141 30.2743  1.00  0.00      WATR
-ATOM   1488 OT   HOH   359     4.38701 16.5915 30.2743  1.00  0.00      WATR
-ATOM   1489 HT   HOH   359     5.14396 17.1773 30.2743  1.00  0.00      WATR
-ATOM   1490 HT   HOH   359     3.63006 17.1773 30.2743  1.00  0.00      WATR
-ATOM   1491 OT   HOH   360     4.38701 14.1283 32.7375  1.00  0.00      WATR
-ATOM   1492 HT   HOH   360     5.14396 14.7141 32.7375  1.00  0.00      WATR
-ATOM   1493 HT   HOH   360     3.63006 14.7141 32.7375  1.00  0.00      WATR
-ATOM   1494 OT   HOH   361     1.92380 16.5915 32.7375  1.00  0.00      WATR
-ATOM   1495 HT   HOH   361     2.68075 17.1773 32.7375  1.00  0.00      WATR
-ATOM   1496 HT   HOH   361     1.16685 17.1773 32.7375  1.00  0.00      WATR
-ATOM   1497 OT   HOH   362     4.38701 21.5179 -4.2105  1.00  0.00      WATR
-ATOM   1498 HT   HOH   362     5.14396 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1499 HT   HOH   362     3.63006 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1500 SOD  ION   363     4.38701 19.0547 -1.7473  1.00  0.00      SALT
-ATOM   1501 OT   HOH   364     1.92380 21.5179 -1.7473  1.00  0.00      WATR
-ATOM   1502 HT   HOH   364     2.68075 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1503 HT   HOH   364     1.16685 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1504 OT   HOH   365     1.92380 19.0547 0.71587  1.00  0.00      WATR
-ATOM   1505 HT   HOH   365     2.68075 19.6406 0.71587  1.00  0.00      WATR
-ATOM   1506 HT   HOH   365     1.16685 19.6406 0.71587  1.00  0.00      WATR
-ATOM   1507 OT   HOH   366     4.38701 21.5179 0.71587  1.00  0.00      WATR
-ATOM   1508 HT   HOH   366     5.14396 22.1038 0.71587  1.00  0.00      WATR
-ATOM   1509 HT   HOH   366     3.63006 22.1038 0.71587  1.00  0.00      WATR
-ATOM   1510 OT   HOH   367     4.38701 19.0547 3.17907  1.00  0.00      WATR
-ATOM   1511 HT   HOH   367     5.14396 19.6406 3.17907  1.00  0.00      WATR
-ATOM   1512 HT   HOH   367     3.63006 19.6406 3.17907  1.00  0.00      WATR
-ATOM   1513 OT   HOH   368     1.92380 21.5179 3.17907  1.00  0.00      WATR
-ATOM   1514 HT   HOH   368     2.68075 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1515 HT   HOH   368     1.16685 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1516 OT   HOH   369     4.38701 21.5179 5.64228  1.00  0.00      WATR
-ATOM   1517 HT   HOH   369     5.14396 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1518 HT   HOH   369     3.63006 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1519 OT   HOH   370     4.38701 21.5179 10.5686  1.00  0.00      WATR
-ATOM   1520 HT   HOH   370     5.14396 22.1038 10.5686  1.00  0.00      WATR
-ATOM   1521 HT   HOH   370     3.63006 22.1038 10.5686  1.00  0.00      WATR
-ATOM   1522 OT   HOH   371     4.38701 19.0547 13.0318  1.00  0.00      WATR
-ATOM   1523 HT   HOH   371     5.14396 19.6406 13.0318  1.00  0.00      WATR
-ATOM   1524 HT   HOH   371     3.63006 19.6406 13.0318  1.00  0.00      WATR
-ATOM   1525 OT   HOH   372     1.92380 19.0547 15.4951  1.00  0.00      WATR
-ATOM   1526 HT   HOH   372     2.68075 19.6406 15.4951  1.00  0.00      WATR
-ATOM   1527 HT   HOH   372     1.16685 19.6406 15.4951  1.00  0.00      WATR
-ATOM   1528 OT   HOH   373     4.38701 21.5179 15.4951  1.00  0.00      WATR
-ATOM   1529 HT   HOH   373     5.14396 22.1038 15.4951  1.00  0.00      WATR
-ATOM   1530 HT   HOH   373     3.63006 22.1038 15.4951  1.00  0.00      WATR
-ATOM   1531 OT   HOH   374     4.38701 19.0547 17.9583  1.00  0.00      WATR
-ATOM   1532 HT   HOH   374     5.14396 19.6406 17.9583  1.00  0.00      WATR
-ATOM   1533 HT   HOH   374     3.63006 19.6406 17.9583  1.00  0.00      WATR
-ATOM   1534 OT   HOH   375     1.92380 21.5179 17.9583  1.00  0.00      WATR
-ATOM   1535 HT   HOH   375     2.68075 22.1038 17.9583  1.00  0.00      WATR
-ATOM   1536 HT   HOH   375     1.16685 22.1038 17.9583  1.00  0.00      WATR
-ATOM   1537 OT   HOH   376     1.92380 19.0547 20.4215  1.00  0.00      WATR
-ATOM   1538 HT   HOH   376     2.68075 19.6406 20.4215  1.00  0.00      WATR
-ATOM   1539 HT   HOH   376     1.16685 19.6406 20.4215  1.00  0.00      WATR
-ATOM   1540 OT   HOH   377     4.38701 21.5179 20.4215  1.00  0.00      WATR
-ATOM   1541 HT   HOH   377     5.14396 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1542 HT   HOH   377     3.63006 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1543 OT   HOH   378     4.38701 19.0547 22.8847  1.00  0.00      WATR
-ATOM   1544 HT   HOH   378     5.14396 19.6406 22.8847  1.00  0.00      WATR
-ATOM   1545 HT   HOH   378     3.63006 19.6406 22.8847  1.00  0.00      WATR
-ATOM   1546 OT   HOH   379     1.92380 21.5179 22.8847  1.00  0.00      WATR
-ATOM   1547 HT   HOH   379     2.68075 22.1038 22.8847  1.00  0.00      WATR
-ATOM   1548 HT   HOH   379     1.16685 22.1038 22.8847  1.00  0.00      WATR
-ATOM   1549 OT   HOH   380     1.92380 19.0547 25.3479  1.00  0.00      WATR
-ATOM   1550 HT   HOH   380     2.68075 19.6406 25.3479  1.00  0.00      WATR
-ATOM   1551 HT   HOH   380     1.16685 19.6406 25.3479  1.00  0.00      WATR
-ATOM   1552 OT   HOH   381     4.38701 21.5179 25.3479  1.00  0.00      WATR
-ATOM   1553 HT   HOH   381     5.14396 22.1038 25.3479  1.00  0.00      WATR
-ATOM   1554 HT   HOH   381     3.63006 22.1038 25.3479  1.00  0.00      WATR
-ATOM   1555 OT   HOH   382     4.38701 19.0547 27.8111  1.00  0.00      WATR
-ATOM   1556 HT   HOH   382     5.14396 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1557 HT   HOH   382     3.63006 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1558 OT   HOH   383     1.92380 21.5179 27.8111  1.00  0.00      WATR
-ATOM   1559 HT   HOH   383     2.68075 22.1038 27.8111  1.00  0.00      WATR
-ATOM   1560 HT   HOH   383     1.16685 22.1038 27.8111  1.00  0.00      WATR
-ATOM   1561 OT   HOH   384     1.92380 19.0547 30.2743  1.00  0.00      WATR
-ATOM   1562 HT   HOH   384     2.68075 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1563 HT   HOH   384     1.16685 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1564 OT   HOH   385     4.38701 21.5179 30.2743  1.00  0.00      WATR
-ATOM   1565 HT   HOH   385     5.14396 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1566 HT   HOH   385     3.63006 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1567 OT   HOH   386     4.38701 19.0547 32.7375  1.00  0.00      WATR
-ATOM   1568 HT   HOH   386     5.14396 19.6406 32.7375  1.00  0.00      WATR
-ATOM   1569 HT   HOH   386     3.63006 19.6406 32.7375  1.00  0.00      WATR
-ATOM   1570 OT   HOH   387     1.92380 21.5179 32.7375  1.00  0.00      WATR
-ATOM   1571 HT   HOH   387     2.68075 22.1038 32.7375  1.00  0.00      WATR
-ATOM   1572 HT   HOH   387     1.16685 22.1038 32.7375  1.00  0.00      WATR
-ATOM   1573 SOD  ION   388     6.85021 -0.6509 -4.2105  1.00  0.00      SALT
-ATOM   1574 OT   HOH   389     9.31342 1.81228 -4.2105  1.00  0.00      WATR
-ATOM   1575 HT   HOH   389     10.0703 2.39816 -4.2105  1.00  0.00      WATR
-ATOM   1576 HT   HOH   389     8.55647 2.39816 -4.2105  1.00  0.00      WATR
-ATOM   1577 OT   HOH   390     9.31342 -0.6509 -1.7473  1.00  0.00      WATR
-ATOM   1578 HT   HOH   390     10.0703 -0.0650 -1.7473  1.00  0.00      WATR
-ATOM   1579 HT   HOH   390     8.55647 -0.0650 -1.7473  1.00  0.00      WATR
-ATOM   1580 OT   HOH   391     9.31342 1.81228 0.71587  1.00  0.00      WATR
-ATOM   1581 HT   HOH   391     10.0703 2.39816 0.71587  1.00  0.00      WATR
-ATOM   1582 HT   HOH   391     8.55647 2.39816 0.71587  1.00  0.00      WATR
-ATOM   1583 OT   HOH   392     9.31342 -0.6509 3.17907  1.00  0.00      WATR
-ATOM   1584 HT   HOH   392     10.0703 -0.0650 3.17907  1.00  0.00      WATR
-ATOM   1585 HT   HOH   392     8.55647 -0.0650 3.17907  1.00  0.00      WATR
-ATOM   1586 SOD  ION   393     6.85021 -0.6509 5.64228  1.00  0.00      SALT
+ATOM   1125 SOD  ION   236     -3.0026 -0.6509 10.5686  1.00  0.00      SALT
+ATOM   1126 OT   HOH   237     -0.5393 1.81228 10.5686  1.00  0.00      WATR
+ATOM   1127 HT   HOH   237     0.21755 2.39816 10.5686  1.00  0.00      WATR
+ATOM   1128 HT   HOH   237     -1.2963 2.39816 10.5686  1.00  0.00      WATR
+ATOM   1129 OT   HOH   238     -0.5393 -0.6509 13.0318  1.00  0.00      WATR
+ATOM   1130 HT   HOH   238     0.21755 -0.0650 13.0318  1.00  0.00      WATR
+ATOM   1131 HT   HOH   238     -1.2963 -0.0650 13.0318  1.00  0.00      WATR
+ATOM   1132 OT   HOH   239     -0.5393 -0.6509 17.9583  1.00  0.00      WATR
+ATOM   1133 HT   HOH   239     0.21755 -0.0650 17.9583  1.00  0.00      WATR
+ATOM   1134 HT   HOH   239     -1.2963 -0.0650 17.9583  1.00  0.00      WATR
+ATOM   1135 OT   HOH   240     -3.0026 -0.6509 20.4215  1.00  0.00      WATR
+ATOM   1136 HT   HOH   240     -2.2456 -0.0650 20.4215  1.00  0.00      WATR
+ATOM   1137 HT   HOH   240     -3.7595 -0.0650 20.4215  1.00  0.00      WATR
+ATOM   1138 OT   HOH   241     -0.5393 -0.6509 22.8847  1.00  0.00      WATR
+ATOM   1139 HT   HOH   241     0.21755 -0.0650 22.8847  1.00  0.00      WATR
+ATOM   1140 HT   HOH   241     -1.2963 -0.0650 22.8847  1.00  0.00      WATR
+ATOM   1141 OT   HOH   242     -3.0026 1.81228 22.8847  1.00  0.00      WATR
+ATOM   1142 HT   HOH   242     -2.2456 2.39816 22.8847  1.00  0.00      WATR
+ATOM   1143 HT   HOH   242     -3.7595 2.39816 22.8847  1.00  0.00      WATR
+ATOM   1144 OT   HOH   243     -3.0026 -0.6509 25.3479  1.00  0.00      WATR
+ATOM   1145 HT   HOH   243     -2.2456 -0.0650 25.3479  1.00  0.00      WATR
+ATOM   1146 HT   HOH   243     -3.7595 -0.0650 25.3479  1.00  0.00      WATR
+ATOM   1147 OT   HOH   244     -0.5393 1.81228 25.3479  1.00  0.00      WATR
+ATOM   1148 HT   HOH   244     0.21755 2.39816 25.3479  1.00  0.00      WATR
+ATOM   1149 HT   HOH   244     -1.2963 2.39816 25.3479  1.00  0.00      WATR
+ATOM   1150 OT   HOH   245     -0.5393 -0.6509 27.8111  1.00  0.00      WATR
+ATOM   1151 HT   HOH   245     0.21755 -0.0650 27.8111  1.00  0.00      WATR
+ATOM   1152 HT   HOH   245     -1.2963 -0.0650 27.8111  1.00  0.00      WATR
+ATOM   1153 OT   HOH   246     -3.0026 1.81228 27.8111  1.00  0.00      WATR
+ATOM   1154 HT   HOH   246     -2.2456 2.39816 27.8111  1.00  0.00      WATR
+ATOM   1155 HT   HOH   246     -3.7595 2.39816 27.8111  1.00  0.00      WATR
+ATOM   1156 OT   HOH   247     -3.0026 -0.6509 30.2743  1.00  0.00      WATR
+ATOM   1157 HT   HOH   247     -2.2456 -0.0650 30.2743  1.00  0.00      WATR
+ATOM   1158 HT   HOH   247     -3.7595 -0.0650 30.2743  1.00  0.00      WATR
+ATOM   1159 OT   HOH   248     -0.5393 1.81228 30.2743  1.00  0.00      WATR
+ATOM   1160 HT   HOH   248     0.21755 2.39816 30.2743  1.00  0.00      WATR
+ATOM   1161 HT   HOH   248     -1.2963 2.39816 30.2743  1.00  0.00      WATR
+ATOM   1162 OT   HOH   249     -0.5393 -0.6509 32.7375  1.00  0.00      WATR
+ATOM   1163 HT   HOH   249     0.21755 -0.0650 32.7375  1.00  0.00      WATR
+ATOM   1164 HT   HOH   249     -1.2963 -0.0650 32.7375  1.00  0.00      WATR
+ATOM   1165 OT   HOH   250     -3.0026 1.81228 32.7375  1.00  0.00      WATR
+ATOM   1166 HT   HOH   250     -2.2456 2.39816 32.7375  1.00  0.00      WATR
+ATOM   1167 HT   HOH   250     -3.7595 2.39816 32.7375  1.00  0.00      WATR
+ATOM   1168 OT   HOH   251     -3.0026 4.27548 -4.2105  1.00  0.00      WATR
+ATOM   1169 HT   HOH   251     -2.2456 4.86136 -4.2105  1.00  0.00      WATR
+ATOM   1170 HT   HOH   251     -3.7595 4.86136 -4.2105  1.00  0.00      WATR
+ATOM   1171 OT   HOH   252     -0.5393 6.73869 -4.2105  1.00  0.00      WATR
+ATOM   1172 HT   HOH   252     0.21755 7.32457 -4.2105  1.00  0.00      WATR
+ATOM   1173 HT   HOH   252     -1.2963 7.32457 -4.2105  1.00  0.00      WATR
+ATOM   1174 OT   HOH   253     -3.0026 4.27548 0.71587  1.00  0.00      WATR
+ATOM   1175 HT   HOH   253     -2.2456 4.86136 0.71587  1.00  0.00      WATR
+ATOM   1176 HT   HOH   253     -3.7595 4.86136 0.71587  1.00  0.00      WATR
+ATOM   1177 OT   HOH   254     -3.0026 4.27548 5.64228  1.00  0.00      WATR
+ATOM   1178 HT   HOH   254     -2.2456 4.86136 5.64228  1.00  0.00      WATR
+ATOM   1179 HT   HOH   254     -3.7595 4.86136 5.64228  1.00  0.00      WATR
+ATOM   1180 OT   HOH   255     -0.5393 4.27548 8.10548  1.00  0.00      WATR
+ATOM   1181 HT   HOH   255     0.21755 4.86136 8.10548  1.00  0.00      WATR
+ATOM   1182 HT   HOH   255     -1.2963 4.86136 8.10548  1.00  0.00      WATR
+ATOM   1183 OT   HOH   256     -3.0026 4.27548 10.5686  1.00  0.00      WATR
+ATOM   1184 HT   HOH   256     -2.2456 4.86136 10.5686  1.00  0.00      WATR
+ATOM   1185 HT   HOH   256     -3.7595 4.86136 10.5686  1.00  0.00      WATR
+ATOM   1186 OT   HOH   257     -0.5393 4.27548 13.0318  1.00  0.00      WATR
+ATOM   1187 HT   HOH   257     0.21755 4.86136 13.0318  1.00  0.00      WATR
+ATOM   1188 HT   HOH   257     -1.2963 4.86136 13.0318  1.00  0.00      WATR
+ATOM   1189 OT   HOH   258     -0.5393 4.27548 27.8111  1.00  0.00      WATR
+ATOM   1190 HT   HOH   258     0.21755 4.86136 27.8111  1.00  0.00      WATR
+ATOM   1191 HT   HOH   258     -1.2963 4.86136 27.8111  1.00  0.00      WATR
+ATOM   1192 OT   HOH   259     -3.0026 4.27548 30.2743  1.00  0.00      WATR
+ATOM   1193 HT   HOH   259     -2.2456 4.86136 30.2743  1.00  0.00      WATR
+ATOM   1194 HT   HOH   259     -3.7595 4.86136 30.2743  1.00  0.00      WATR
+ATOM   1195 OT   HOH   260     -0.5393 6.73869 30.2743  1.00  0.00      WATR
+ATOM   1196 HT   HOH   260     0.21755 7.32457 30.2743  1.00  0.00      WATR
+ATOM   1197 HT   HOH   260     -1.2963 7.32457 30.2743  1.00  0.00      WATR
+ATOM   1198 OT   HOH   261     -0.5393 4.27548 32.7375  1.00  0.00      WATR
+ATOM   1199 HT   HOH   261     0.21755 4.86136 32.7375  1.00  0.00      WATR
+ATOM   1200 HT   HOH   261     -1.2963 4.86136 32.7375  1.00  0.00      WATR
+ATOM   1201 OT   HOH   262     -3.0026 6.73869 32.7375  1.00  0.00      WATR
+ATOM   1202 HT   HOH   262     -2.2456 7.32457 32.7375  1.00  0.00      WATR
+ATOM   1203 HT   HOH   262     -3.7595 7.32457 32.7375  1.00  0.00      WATR
+ATOM   1204 SOD  ION   263     -0.5393 9.20189 32.7375  1.00  0.00      SALT
+ATOM   1205 OT   HOH   264     -0.5393 21.5179 -4.2105  1.00  0.00      WATR
+ATOM   1206 HT   HOH   264     0.21755 22.1038 -4.2105  1.00  0.00      WATR
+ATOM   1207 HT   HOH   264     -1.2963 22.1038 -4.2105  1.00  0.00      WATR
+ATOM   1208 OT   HOH   265     -3.0026 21.5179 -1.7473  1.00  0.00      WATR
+ATOM   1209 HT   HOH   265     -2.2456 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1210 HT   HOH   265     -3.7595 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1211 OT   HOH   266     -0.5393 21.5179 0.71587  1.00  0.00      WATR
+ATOM   1212 HT   HOH   266     0.21755 22.1038 0.71587  1.00  0.00      WATR
+ATOM   1213 HT   HOH   266     -1.2963 22.1038 0.71587  1.00  0.00      WATR
+ATOM   1214 OT   HOH   267     -0.5393 19.0547 3.17907  1.00  0.00      WATR
+ATOM   1215 HT   HOH   267     0.21755 19.6406 3.17907  1.00  0.00      WATR
+ATOM   1216 HT   HOH   267     -1.2963 19.6406 3.17907  1.00  0.00      WATR
+ATOM   1217 SOD  ION   268     -3.0026 21.5179 3.17907  1.00  0.00      SALT
+ATOM   1218 OT   HOH   269     -3.0026 19.0547 5.64228  1.00  0.00      WATR
+ATOM   1219 HT   HOH   269     -2.2456 19.6406 5.64228  1.00  0.00      WATR
+ATOM   1220 HT   HOH   269     -3.7595 19.6406 5.64228  1.00  0.00      WATR
+ATOM   1221 OT   HOH   270     -0.5393 21.5179 5.64228  1.00  0.00      WATR
+ATOM   1222 HT   HOH   270     0.21755 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1223 HT   HOH   270     -1.2963 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1224 OT   HOH   271     -0.5393 21.5179 15.4951  1.00  0.00      WATR
+ATOM   1225 HT   HOH   271     0.21755 22.1038 15.4951  1.00  0.00      WATR
+ATOM   1226 HT   HOH   271     -1.2963 22.1038 15.4951  1.00  0.00      WATR
+ATOM   1227 OT   HOH   272     -3.0026 21.5179 17.9583  1.00  0.00      WATR
+ATOM   1228 HT   HOH   272     -2.2456 22.1038 17.9583  1.00  0.00      WATR
+ATOM   1229 HT   HOH   272     -3.7595 22.1038 17.9583  1.00  0.00      WATR
+ATOM   1230 OT   HOH   273     -0.5393 21.5179 20.4215  1.00  0.00      WATR
+ATOM   1231 HT   HOH   273     0.21755 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1232 HT   HOH   273     -1.2963 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1233 OT   HOH   274     -0.5393 19.0547 22.8847  1.00  0.00      WATR
+ATOM   1234 HT   HOH   274     0.21755 19.6406 22.8847  1.00  0.00      WATR
+ATOM   1235 HT   HOH   274     -1.2963 19.6406 22.8847  1.00  0.00      WATR
+ATOM   1236 OT   HOH   275     -3.0026 21.5179 22.8847  1.00  0.00      WATR
+ATOM   1237 HT   HOH   275     -2.2456 22.1038 22.8847  1.00  0.00      WATR
+ATOM   1238 HT   HOH   275     -3.7595 22.1038 22.8847  1.00  0.00      WATR
+ATOM   1239 OT   HOH   276     -0.5393 21.5179 25.3479  1.00  0.00      WATR
+ATOM   1240 HT   HOH   276     0.21755 22.1038 25.3479  1.00  0.00      WATR
+ATOM   1241 HT   HOH   276     -1.2963 22.1038 25.3479  1.00  0.00      WATR
+ATOM   1242 OT   HOH   277     -0.5393 19.0547 27.8111  1.00  0.00      WATR
+ATOM   1243 HT   HOH   277     0.21755 19.6406 27.8111  1.00  0.00      WATR
+ATOM   1244 HT   HOH   277     -1.2963 19.6406 27.8111  1.00  0.00      WATR
+ATOM   1245 OT   HOH   278     -3.0026 21.5179 27.8111  1.00  0.00      WATR
+ATOM   1246 HT   HOH   278     -2.2456 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1247 HT   HOH   278     -3.7595 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1248 OT   HOH   279     -3.0026 19.0547 30.2743  1.00  0.00      WATR
+ATOM   1249 HT   HOH   279     -2.2456 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1250 HT   HOH   279     -3.7595 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1251 OT   HOH   280     -0.5393 21.5179 30.2743  1.00  0.00      WATR
+ATOM   1252 HT   HOH   280     0.21755 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1253 HT   HOH   280     -1.2963 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1254 OT   HOH   281     -0.5393 19.0547 32.7375  1.00  0.00      WATR
+ATOM   1255 HT   HOH   281     0.21755 19.6406 32.7375  1.00  0.00      WATR
+ATOM   1256 HT   HOH   281     -1.2963 19.6406 32.7375  1.00  0.00      WATR
+ATOM   1257 OT   HOH   282     -3.0026 21.5179 32.7375  1.00  0.00      WATR
+ATOM   1258 HT   HOH   282     -2.2456 22.1038 32.7375  1.00  0.00      WATR
+ATOM   1259 HT   HOH   282     -3.7595 22.1038 32.7375  1.00  0.00      WATR
+ATOM   1260 OT   HOH   283     1.92380 -0.6509 -4.2105  1.00  0.00      WATR
+ATOM   1261 HT   HOH   283     2.68075 -0.0650 -4.2105  1.00  0.00      WATR
+ATOM   1262 HT   HOH   283     1.16685 -0.0650 -4.2105  1.00  0.00      WATR
+ATOM   1263 OT   HOH   284     1.92380 1.81228 3.17907  1.00  0.00      WATR
+ATOM   1264 HT   HOH   284     2.68075 2.39816 3.17907  1.00  0.00      WATR
+ATOM   1265 HT   HOH   284     1.16685 2.39816 3.17907  1.00  0.00      WATR
+ATOM   1266 OT   HOH   285     1.92380 -0.6509 5.64228  1.00  0.00      WATR
+ATOM   1267 HT   HOH   285     2.68075 -0.0650 5.64228  1.00  0.00      WATR
+ATOM   1268 HT   HOH   285     1.16685 -0.0650 5.64228  1.00  0.00      WATR
+ATOM   1269 OT   HOH   286     4.38701 1.81228 5.64228  1.00  0.00      WATR
+ATOM   1270 HT   HOH   286     5.14396 2.39816 5.64228  1.00  0.00      WATR
+ATOM   1271 HT   HOH   286     3.63006 2.39816 5.64228  1.00  0.00      WATR
+ATOM   1272 OT   HOH   287     4.38701 -0.6509 8.10548  1.00  0.00      WATR
+ATOM   1273 HT   HOH   287     5.14396 -0.0650 8.10548  1.00  0.00      WATR
+ATOM   1274 HT   HOH   287     3.63006 -0.0650 8.10548  1.00  0.00      WATR
+ATOM   1275 OT   HOH   288     1.92380 1.81228 8.10548  1.00  0.00      WATR
+ATOM   1276 HT   HOH   288     2.68075 2.39816 8.10548  1.00  0.00      WATR
+ATOM   1277 HT   HOH   288     1.16685 2.39816 8.10548  1.00  0.00      WATR
+ATOM   1278 OT   HOH   289     1.92380 -0.6509 10.5686  1.00  0.00      WATR
+ATOM   1279 HT   HOH   289     2.68075 -0.0650 10.5686  1.00  0.00      WATR
+ATOM   1280 HT   HOH   289     1.16685 -0.0650 10.5686  1.00  0.00      WATR
+ATOM   1281 OT   HOH   290     4.38701 1.81228 10.5686  1.00  0.00      WATR
+ATOM   1282 HT   HOH   290     5.14396 2.39816 10.5686  1.00  0.00      WATR
+ATOM   1283 HT   HOH   290     3.63006 2.39816 10.5686  1.00  0.00      WATR
+ATOM   1284 OT   HOH   291     4.38701 -0.6509 13.0318  1.00  0.00      WATR
+ATOM   1285 HT   HOH   291     5.14396 -0.0650 13.0318  1.00  0.00      WATR
+ATOM   1286 HT   HOH   291     3.63006 -0.0650 13.0318  1.00  0.00      WATR
+ATOM   1287 OT   HOH   292     1.92380 1.81228 13.0318  1.00  0.00      WATR
+ATOM   1288 HT   HOH   292     2.68075 2.39816 13.0318  1.00  0.00      WATR
+ATOM   1289 HT   HOH   292     1.16685 2.39816 13.0318  1.00  0.00      WATR
+ATOM   1290 OT   HOH   293     1.92380 -0.6509 15.4951  1.00  0.00      WATR
+ATOM   1291 HT   HOH   293     2.68075 -0.0650 15.4951  1.00  0.00      WATR
+ATOM   1292 HT   HOH   293     1.16685 -0.0650 15.4951  1.00  0.00      WATR
+ATOM   1293 OT   HOH   294     4.38701 1.81228 15.4951  1.00  0.00      WATR
+ATOM   1294 HT   HOH   294     5.14396 2.39816 15.4951  1.00  0.00      WATR
+ATOM   1295 HT   HOH   294     3.63006 2.39816 15.4951  1.00  0.00      WATR
+ATOM   1296 OT   HOH   295     4.38701 -0.6509 17.9583  1.00  0.00      WATR
+ATOM   1297 HT   HOH   295     5.14396 -0.0650 17.9583  1.00  0.00      WATR
+ATOM   1298 HT   HOH   295     3.63006 -0.0650 17.9583  1.00  0.00      WATR
+ATOM   1299 OT   HOH   296     1.92380 -0.6509 20.4215  1.00  0.00      WATR
+ATOM   1300 HT   HOH   296     2.68075 -0.0650 20.4215  1.00  0.00      WATR
+ATOM   1301 HT   HOH   296     1.16685 -0.0650 20.4215  1.00  0.00      WATR
+ATOM   1302 OT   HOH   297     4.38701 1.81228 20.4215  1.00  0.00      WATR
+ATOM   1303 HT   HOH   297     5.14396 2.39816 20.4215  1.00  0.00      WATR
+ATOM   1304 HT   HOH   297     3.63006 2.39816 20.4215  1.00  0.00      WATR
+ATOM   1305 OT   HOH   298     4.38701 -0.6509 22.8847  1.00  0.00      WATR
+ATOM   1306 HT   HOH   298     5.14396 -0.0650 22.8847  1.00  0.00      WATR
+ATOM   1307 HT   HOH   298     3.63006 -0.0650 22.8847  1.00  0.00      WATR
+ATOM   1308 OT   HOH   299     1.92380 1.81228 22.8847  1.00  0.00      WATR
+ATOM   1309 HT   HOH   299     2.68075 2.39816 22.8847  1.00  0.00      WATR
+ATOM   1310 HT   HOH   299     1.16685 2.39816 22.8847  1.00  0.00      WATR
+ATOM   1311 OT   HOH   300     1.92380 -0.6509 25.3479  1.00  0.00      WATR
+ATOM   1312 HT   HOH   300     2.68075 -0.0650 25.3479  1.00  0.00      WATR
+ATOM   1313 HT   HOH   300     1.16685 -0.0650 25.3479  1.00  0.00      WATR
+ATOM   1314 OT   HOH   301     4.38701 1.81228 25.3479  1.00  0.00      WATR
+ATOM   1315 HT   HOH   301     5.14396 2.39816 25.3479  1.00  0.00      WATR
+ATOM   1316 HT   HOH   301     3.63006 2.39816 25.3479  1.00  0.00      WATR
+ATOM   1317 OT   HOH   302     4.38701 -0.6509 27.8111  1.00  0.00      WATR
+ATOM   1318 HT   HOH   302     5.14396 -0.0650 27.8111  1.00  0.00      WATR
+ATOM   1319 HT   HOH   302     3.63006 -0.0650 27.8111  1.00  0.00      WATR
+ATOM   1320 OT   HOH   303     1.92380 1.81228 27.8111  1.00  0.00      WATR
+ATOM   1321 HT   HOH   303     2.68075 2.39816 27.8111  1.00  0.00      WATR
+ATOM   1322 HT   HOH   303     1.16685 2.39816 27.8111  1.00  0.00      WATR
+ATOM   1323 OT   HOH   304     1.92380 -0.6509 30.2743  1.00  0.00      WATR
+ATOM   1324 HT   HOH   304     2.68075 -0.0650 30.2743  1.00  0.00      WATR
+ATOM   1325 HT   HOH   304     1.16685 -0.0650 30.2743  1.00  0.00      WATR
+ATOM   1326 OT   HOH   305     4.38701 1.81228 30.2743  1.00  0.00      WATR
+ATOM   1327 HT   HOH   305     5.14396 2.39816 30.2743  1.00  0.00      WATR
+ATOM   1328 HT   HOH   305     3.63006 2.39816 30.2743  1.00  0.00      WATR
+ATOM   1329 OT   HOH   306     4.38701 -0.6509 32.7375  1.00  0.00      WATR
+ATOM   1330 HT   HOH   306     5.14396 -0.0650 32.7375  1.00  0.00      WATR
+ATOM   1331 HT   HOH   306     3.63006 -0.0650 32.7375  1.00  0.00      WATR
+ATOM   1332 OT   HOH   307     1.92380 1.81228 32.7375  1.00  0.00      WATR
+ATOM   1333 HT   HOH   307     2.68075 2.39816 32.7375  1.00  0.00      WATR
+ATOM   1334 HT   HOH   307     1.16685 2.39816 32.7375  1.00  0.00      WATR
+ATOM   1335 OT   HOH   308     1.92380 4.27548 -4.2105  1.00  0.00      WATR
+ATOM   1336 HT   HOH   308     2.68075 4.86136 -4.2105  1.00  0.00      WATR
+ATOM   1337 HT   HOH   308     1.16685 4.86136 -4.2105  1.00  0.00      WATR
+ATOM   1338 OT   HOH   309     4.38701 6.73869 -4.2105  1.00  0.00      WATR
+ATOM   1339 HT   HOH   309     5.14396 7.32457 -4.2105  1.00  0.00      WATR
+ATOM   1340 HT   HOH   309     3.63006 7.32457 -4.2105  1.00  0.00      WATR
+ATOM   1341 OT   HOH   310     4.38701 4.27548 8.10548  1.00  0.00      WATR
+ATOM   1342 HT   HOH   310     5.14396 4.86136 8.10548  1.00  0.00      WATR
+ATOM   1343 HT   HOH   310     3.63006 4.86136 8.10548  1.00  0.00      WATR
+ATOM   1344 OT   HOH   311     1.92380 6.73869 8.10548  1.00  0.00      WATR
+ATOM   1345 HT   HOH   311     2.68075 7.32457 8.10548  1.00  0.00      WATR
+ATOM   1346 HT   HOH   311     1.16685 7.32457 8.10548  1.00  0.00      WATR
+ATOM   1347 SOD  ION   312     1.92380 4.27548 10.5686  1.00  0.00      SALT
+ATOM   1348 OT   HOH   313     4.38701 6.73869 10.5686  1.00  0.00      WATR
+ATOM   1349 HT   HOH   313     5.14396 7.32457 10.5686  1.00  0.00      WATR
+ATOM   1350 HT   HOH   313     3.63006 7.32457 10.5686  1.00  0.00      WATR
+ATOM   1351 OT   HOH   314     4.38701 4.27548 13.0318  1.00  0.00      WATR
+ATOM   1352 HT   HOH   314     5.14396 4.86136 13.0318  1.00  0.00      WATR
+ATOM   1353 HT   HOH   314     3.63006 4.86136 13.0318  1.00  0.00      WATR
+ATOM   1354 OT   HOH   315     1.92380 6.73869 13.0318  1.00  0.00      WATR
+ATOM   1355 HT   HOH   315     2.68075 7.32457 13.0318  1.00  0.00      WATR
+ATOM   1356 HT   HOH   315     1.16685 7.32457 13.0318  1.00  0.00      WATR
+ATOM   1357 OT   HOH   316     1.92380 4.27548 15.4951  1.00  0.00      WATR
+ATOM   1358 HT   HOH   316     2.68075 4.86136 15.4951  1.00  0.00      WATR
+ATOM   1359 HT   HOH   316     1.16685 4.86136 15.4951  1.00  0.00      WATR
+ATOM   1360 OT   HOH   317     4.38701 6.73869 15.4951  1.00  0.00      WATR
+ATOM   1361 HT   HOH   317     5.14396 7.32457 15.4951  1.00  0.00      WATR
+ATOM   1362 HT   HOH   317     3.63006 7.32457 15.4951  1.00  0.00      WATR
+ATOM   1363 OT   HOH   318     4.38701 4.27548 17.9583  1.00  0.00      WATR
+ATOM   1364 HT   HOH   318     5.14396 4.86136 17.9583  1.00  0.00      WATR
+ATOM   1365 HT   HOH   318     3.63006 4.86136 17.9583  1.00  0.00      WATR
+ATOM   1366 OT   HOH   319     4.38701 6.73869 20.4215  1.00  0.00      WATR
+ATOM   1367 HT   HOH   319     5.14396 7.32457 20.4215  1.00  0.00      WATR
+ATOM   1368 HT   HOH   319     3.63006 7.32457 20.4215  1.00  0.00      WATR
+ATOM   1369 OT   HOH   320     4.38701 4.27548 22.8847  1.00  0.00      WATR
+ATOM   1370 HT   HOH   320     5.14396 4.86136 22.8847  1.00  0.00      WATR
+ATOM   1371 HT   HOH   320     3.63006 4.86136 22.8847  1.00  0.00      WATR
+ATOM   1372 OT   HOH   321     1.92380 4.27548 25.3479  1.00  0.00      WATR
+ATOM   1373 HT   HOH   321     2.68075 4.86136 25.3479  1.00  0.00      WATR
+ATOM   1374 HT   HOH   321     1.16685 4.86136 25.3479  1.00  0.00      WATR
+ATOM   1375 OT   HOH   322     4.38701 6.73869 25.3479  1.00  0.00      WATR
+ATOM   1376 HT   HOH   322     5.14396 7.32457 25.3479  1.00  0.00      WATR
+ATOM   1377 HT   HOH   322     3.63006 7.32457 25.3479  1.00  0.00      WATR
+ATOM   1378 OT   HOH   323     4.38701 4.27548 27.8111  1.00  0.00      WATR
+ATOM   1379 HT   HOH   323     5.14396 4.86136 27.8111  1.00  0.00      WATR
+ATOM   1380 HT   HOH   323     3.63006 4.86136 27.8111  1.00  0.00      WATR
+ATOM   1381 OT   HOH   324     1.92380 6.73869 27.8111  1.00  0.00      WATR
+ATOM   1382 HT   HOH   324     2.68075 7.32457 27.8111  1.00  0.00      WATR
+ATOM   1383 HT   HOH   324     1.16685 7.32457 27.8111  1.00  0.00      WATR
+ATOM   1384 OT   HOH   325     1.92380 4.27548 30.2743  1.00  0.00      WATR
+ATOM   1385 HT   HOH   325     2.68075 4.86136 30.2743  1.00  0.00      WATR
+ATOM   1386 HT   HOH   325     1.16685 4.86136 30.2743  1.00  0.00      WATR
+ATOM   1387 OT   HOH   326     4.38701 6.73869 30.2743  1.00  0.00      WATR
+ATOM   1388 HT   HOH   326     5.14396 7.32457 30.2743  1.00  0.00      WATR
+ATOM   1389 HT   HOH   326     3.63006 7.32457 30.2743  1.00  0.00      WATR
+ATOM   1390 OT   HOH   327     4.38701 4.27548 32.7375  1.00  0.00      WATR
+ATOM   1391 HT   HOH   327     5.14396 4.86136 32.7375  1.00  0.00      WATR
+ATOM   1392 HT   HOH   327     3.63006 4.86136 32.7375  1.00  0.00      WATR
+ATOM   1393 OT   HOH   328     1.92380 6.73869 32.7375  1.00  0.00      WATR
+ATOM   1394 HT   HOH   328     2.68075 7.32457 32.7375  1.00  0.00      WATR
+ATOM   1395 HT   HOH   328     1.16685 7.32457 32.7375  1.00  0.00      WATR
+ATOM   1396 OT   HOH   329     1.92380 9.20189 -4.2105  1.00  0.00      WATR
+ATOM   1397 HT   HOH   329     2.68075 9.78777 -4.2105  1.00  0.00      WATR
+ATOM   1398 HT   HOH   329     1.16685 9.78777 -4.2105  1.00  0.00      WATR
+ATOM   1399 OT   HOH   330     4.38701 11.6651 -4.2105  1.00  0.00      WATR
+ATOM   1400 HT   HOH   330     5.14396 12.2509 -4.2105  1.00  0.00      WATR
+ATOM   1401 HT   HOH   330     3.63006 12.2509 -4.2105  1.00  0.00      WATR
+ATOM   1402 OT   HOH   331     4.38701 9.20189 13.0318  1.00  0.00      WATR
+ATOM   1403 HT   HOH   331     5.14396 9.78777 13.0318  1.00  0.00      WATR
+ATOM   1404 HT   HOH   331     3.63006 9.78777 13.0318  1.00  0.00      WATR
+ATOM   1405 OT   HOH   332     4.38701 11.6651 15.4951  1.00  0.00      WATR
+ATOM   1406 HT   HOH   332     5.14396 12.2509 15.4951  1.00  0.00      WATR
+ATOM   1407 HT   HOH   332     3.63006 12.2509 15.4951  1.00  0.00      WATR
+ATOM   1408 OT   HOH   333     4.38701 9.20189 17.9583  1.00  0.00      WATR
+ATOM   1409 HT   HOH   333     5.14396 9.78777 17.9583  1.00  0.00      WATR
+ATOM   1410 HT   HOH   333     3.63006 9.78777 17.9583  1.00  0.00      WATR
+ATOM   1411 OT   HOH   334     1.92380 11.6651 17.9583  1.00  0.00      WATR
+ATOM   1412 HT   HOH   334     2.68075 12.2509 17.9583  1.00  0.00      WATR
+ATOM   1413 HT   HOH   334     1.16685 12.2509 17.9583  1.00  0.00      WATR
+ATOM   1414 OT   HOH   335     4.38701 11.6651 20.4215  1.00  0.00      WATR
+ATOM   1415 HT   HOH   335     5.14396 12.2509 20.4215  1.00  0.00      WATR
+ATOM   1416 HT   HOH   335     3.63006 12.2509 20.4215  1.00  0.00      WATR
+ATOM   1417 OT   HOH   336     4.38701 9.20189 22.8847  1.00  0.00      WATR
+ATOM   1418 HT   HOH   336     5.14396 9.78777 22.8847  1.00  0.00      WATR
+ATOM   1419 HT   HOH   336     3.63006 9.78777 22.8847  1.00  0.00      WATR
+ATOM   1420 OT   HOH   337     1.92380 11.6651 22.8847  1.00  0.00      WATR
+ATOM   1421 HT   HOH   337     2.68075 12.2509 22.8847  1.00  0.00      WATR
+ATOM   1422 HT   HOH   337     1.16685 12.2509 22.8847  1.00  0.00      WATR
+ATOM   1423 OT   HOH   338     4.38701 11.6651 25.3479  1.00  0.00      WATR
+ATOM   1424 HT   HOH   338     5.14396 12.2509 25.3479  1.00  0.00      WATR
+ATOM   1425 HT   HOH   338     3.63006 12.2509 25.3479  1.00  0.00      WATR
+ATOM   1426 OT   HOH   339     4.38701 9.20189 27.8111  1.00  0.00      WATR
+ATOM   1427 HT   HOH   339     5.14396 9.78777 27.8111  1.00  0.00      WATR
+ATOM   1428 HT   HOH   339     3.63006 9.78777 27.8111  1.00  0.00      WATR
+ATOM   1429 OT   HOH   340     1.92380 9.20189 30.2743  1.00  0.00      WATR
+ATOM   1430 HT   HOH   340     2.68075 9.78777 30.2743  1.00  0.00      WATR
+ATOM   1431 HT   HOH   340     1.16685 9.78777 30.2743  1.00  0.00      WATR
+ATOM   1432 OT   HOH   341     4.38701 11.6651 30.2743  1.00  0.00      WATR
+ATOM   1433 HT   HOH   341     5.14396 12.2509 30.2743  1.00  0.00      WATR
+ATOM   1434 HT   HOH   341     3.63006 12.2509 30.2743  1.00  0.00      WATR
+ATOM   1435 OT   HOH   342     4.38701 9.20189 32.7375  1.00  0.00      WATR
+ATOM   1436 HT   HOH   342     5.14396 9.78777 32.7375  1.00  0.00      WATR
+ATOM   1437 HT   HOH   342     3.63006 9.78777 32.7375  1.00  0.00      WATR
+ATOM   1438 SOD  ION   343     1.92380 11.6651 32.7375  1.00  0.00      SALT
+ATOM   1439 OT   HOH   344     4.38701 16.5915 -4.2105  1.00  0.00      WATR
+ATOM   1440 HT   HOH   344     5.14396 17.1773 -4.2105  1.00  0.00      WATR
+ATOM   1441 HT   HOH   344     3.63006 17.1773 -4.2105  1.00  0.00      WATR
+ATOM   1442 OT   HOH   345     4.38701 14.1283 -1.7473  1.00  0.00      WATR
+ATOM   1443 HT   HOH   345     5.14396 14.7141 -1.7473  1.00  0.00      WATR
+ATOM   1444 HT   HOH   345     3.63006 14.7141 -1.7473  1.00  0.00      WATR
+ATOM   1445 OT   HOH   346     4.38701 16.5915 0.71587  1.00  0.00      WATR
+ATOM   1446 HT   HOH   346     5.14396 17.1773 0.71587  1.00  0.00      WATR
+ATOM   1447 HT   HOH   346     3.63006 17.1773 0.71587  1.00  0.00      WATR
+ATOM   1448 SOD  ION   347     1.92380 16.5915 3.17907  1.00  0.00      SALT
+ATOM   1449 OT   HOH   348     4.38701 16.5915 15.4951  1.00  0.00      WATR
+ATOM   1450 HT   HOH   348     5.14396 17.1773 15.4951  1.00  0.00      WATR
+ATOM   1451 HT   HOH   348     3.63006 17.1773 15.4951  1.00  0.00      WATR
+ATOM   1452 OT   HOH   349     4.38701 14.1283 17.9583  1.00  0.00      WATR
+ATOM   1453 HT   HOH   349     5.14396 14.7141 17.9583  1.00  0.00      WATR
+ATOM   1454 HT   HOH   349     3.63006 14.7141 17.9583  1.00  0.00      WATR
+ATOM   1455 OT   HOH   350     1.92380 16.5915 17.9583  1.00  0.00      WATR
+ATOM   1456 HT   HOH   350     2.68075 17.1773 17.9583  1.00  0.00      WATR
+ATOM   1457 HT   HOH   350     1.16685 17.1773 17.9583  1.00  0.00      WATR
+ATOM   1458 OT   HOH   351     1.92380 14.1283 20.4215  1.00  0.00      WATR
+ATOM   1459 HT   HOH   351     2.68075 14.7141 20.4215  1.00  0.00      WATR
+ATOM   1460 HT   HOH   351     1.16685 14.7141 20.4215  1.00  0.00      WATR
+ATOM   1461 OT   HOH   352     4.38701 16.5915 20.4215  1.00  0.00      WATR
+ATOM   1462 HT   HOH   352     5.14396 17.1773 20.4215  1.00  0.00      WATR
+ATOM   1463 HT   HOH   352     3.63006 17.1773 20.4215  1.00  0.00      WATR
+ATOM   1464 OT   HOH   353     4.38701 14.1283 22.8847  1.00  0.00      WATR
+ATOM   1465 HT   HOH   353     5.14396 14.7141 22.8847  1.00  0.00      WATR
+ATOM   1466 HT   HOH   353     3.63006 14.7141 22.8847  1.00  0.00      WATR
+ATOM   1467 OT   HOH   354     1.92380 16.5915 22.8847  1.00  0.00      WATR
+ATOM   1468 HT   HOH   354     2.68075 17.1773 22.8847  1.00  0.00      WATR
+ATOM   1469 HT   HOH   354     1.16685 17.1773 22.8847  1.00  0.00      WATR
+ATOM   1470 OT   HOH   355     4.38701 16.5915 25.3479  1.00  0.00      WATR
+ATOM   1471 HT   HOH   355     5.14396 17.1773 25.3479  1.00  0.00      WATR
+ATOM   1472 HT   HOH   355     3.63006 17.1773 25.3479  1.00  0.00      WATR
+ATOM   1473 OT   HOH   356     4.38701 14.1283 27.8111  1.00  0.00      WATR
+ATOM   1474 HT   HOH   356     5.14396 14.7141 27.8111  1.00  0.00      WATR
+ATOM   1475 HT   HOH   356     3.63006 14.7141 27.8111  1.00  0.00      WATR
+ATOM   1476 OT   HOH   357     1.92380 16.5915 27.8111  1.00  0.00      WATR
+ATOM   1477 HT   HOH   357     2.68075 17.1773 27.8111  1.00  0.00      WATR
+ATOM   1478 HT   HOH   357     1.16685 17.1773 27.8111  1.00  0.00      WATR
+ATOM   1479 OT   HOH   358     1.92380 14.1283 30.2743  1.00  0.00      WATR
+ATOM   1480 HT   HOH   358     2.68075 14.7141 30.2743  1.00  0.00      WATR
+ATOM   1481 HT   HOH   358     1.16685 14.7141 30.2743  1.00  0.00      WATR
+ATOM   1482 OT   HOH   359     4.38701 16.5915 30.2743  1.00  0.00      WATR
+ATOM   1483 HT   HOH   359     5.14396 17.1773 30.2743  1.00  0.00      WATR
+ATOM   1484 HT   HOH   359     3.63006 17.1773 30.2743  1.00  0.00      WATR
+ATOM   1485 OT   HOH   360     4.38701 14.1283 32.7375  1.00  0.00      WATR
+ATOM   1486 HT   HOH   360     5.14396 14.7141 32.7375  1.00  0.00      WATR
+ATOM   1487 HT   HOH   360     3.63006 14.7141 32.7375  1.00  0.00      WATR
+ATOM   1488 OT   HOH   361     1.92380 16.5915 32.7375  1.00  0.00      WATR
+ATOM   1489 HT   HOH   361     2.68075 17.1773 32.7375  1.00  0.00      WATR
+ATOM   1490 HT   HOH   361     1.16685 17.1773 32.7375  1.00  0.00      WATR
+ATOM   1491 OT   HOH   362     4.38701 21.5179 -4.2105  1.00  0.00      WATR
+ATOM   1492 HT   HOH   362     5.14396 22.1038 -4.2105  1.00  0.00      WATR
+ATOM   1493 HT   HOH   362     3.63006 22.1038 -4.2105  1.00  0.00      WATR
+ATOM   1494 OT   HOH   363     4.38701 19.0547 -1.7473  1.00  0.00      WATR
+ATOM   1495 HT   HOH   363     5.14396 19.6406 -1.7473  1.00  0.00      WATR
+ATOM   1496 HT   HOH   363     3.63006 19.6406 -1.7473  1.00  0.00      WATR
+ATOM   1497 OT   HOH   364     1.92380 21.5179 -1.7473  1.00  0.00      WATR
+ATOM   1498 HT   HOH   364     2.68075 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1499 HT   HOH   364     1.16685 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1500 OT   HOH   365     1.92380 19.0547 0.71587  1.00  0.00      WATR
+ATOM   1501 HT   HOH   365     2.68075 19.6406 0.71587  1.00  0.00      WATR
+ATOM   1502 HT   HOH   365     1.16685 19.6406 0.71587  1.00  0.00      WATR
+ATOM   1503 OT   HOH   366     4.38701 21.5179 0.71587  1.00  0.00      WATR
+ATOM   1504 HT   HOH   366     5.14396 22.1038 0.71587  1.00  0.00      WATR
+ATOM   1505 HT   HOH   366     3.63006 22.1038 0.71587  1.00  0.00      WATR
+ATOM   1506 OT   HOH   367     4.38701 19.0547 3.17907  1.00  0.00      WATR
+ATOM   1507 HT   HOH   367     5.14396 19.6406 3.17907  1.00  0.00      WATR
+ATOM   1508 HT   HOH   367     3.63006 19.6406 3.17907  1.00  0.00      WATR
+ATOM   1509 OT   HOH   368     1.92380 21.5179 3.17907  1.00  0.00      WATR
+ATOM   1510 HT   HOH   368     2.68075 22.1038 3.17907  1.00  0.00      WATR
+ATOM   1511 HT   HOH   368     1.16685 22.1038 3.17907  1.00  0.00      WATR
+ATOM   1512 OT   HOH   369     4.38701 21.5179 5.64228  1.00  0.00      WATR
+ATOM   1513 HT   HOH   369     5.14396 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1514 HT   HOH   369     3.63006 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1515 OT   HOH   370     4.38701 21.5179 10.5686  1.00  0.00      WATR
+ATOM   1516 HT   HOH   370     5.14396 22.1038 10.5686  1.00  0.00      WATR
+ATOM   1517 HT   HOH   370     3.63006 22.1038 10.5686  1.00  0.00      WATR
+ATOM   1518 OT   HOH   371     4.38701 19.0547 13.0318  1.00  0.00      WATR
+ATOM   1519 HT   HOH   371     5.14396 19.6406 13.0318  1.00  0.00      WATR
+ATOM   1520 HT   HOH   371     3.63006 19.6406 13.0318  1.00  0.00      WATR
+ATOM   1521 OT   HOH   372     1.92380 19.0547 15.4951  1.00  0.00      WATR
+ATOM   1522 HT   HOH   372     2.68075 19.6406 15.4951  1.00  0.00      WATR
+ATOM   1523 HT   HOH   372     1.16685 19.6406 15.4951  1.00  0.00      WATR
+ATOM   1524 OT   HOH   373     4.38701 21.5179 15.4951  1.00  0.00      WATR
+ATOM   1525 HT   HOH   373     5.14396 22.1038 15.4951  1.00  0.00      WATR
+ATOM   1526 HT   HOH   373     3.63006 22.1038 15.4951  1.00  0.00      WATR
+ATOM   1527 OT   HOH   374     4.38701 19.0547 17.9583  1.00  0.00      WATR
+ATOM   1528 HT   HOH   374     5.14396 19.6406 17.9583  1.00  0.00      WATR
+ATOM   1529 HT   HOH   374     3.63006 19.6406 17.9583  1.00  0.00      WATR
+ATOM   1530 OT   HOH   375     1.92380 21.5179 17.9583  1.00  0.00      WATR
+ATOM   1531 HT   HOH   375     2.68075 22.1038 17.9583  1.00  0.00      WATR
+ATOM   1532 HT   HOH   375     1.16685 22.1038 17.9583  1.00  0.00      WATR
+ATOM   1533 OT   HOH   376     1.92380 19.0547 20.4215  1.00  0.00      WATR
+ATOM   1534 HT   HOH   376     2.68075 19.6406 20.4215  1.00  0.00      WATR
+ATOM   1535 HT   HOH   376     1.16685 19.6406 20.4215  1.00  0.00      WATR
+ATOM   1536 OT   HOH   377     4.38701 21.5179 20.4215  1.00  0.00      WATR
+ATOM   1537 HT   HOH   377     5.14396 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1538 HT   HOH   377     3.63006 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1539 OT   HOH   378     4.38701 19.0547 22.8847  1.00  0.00      WATR
+ATOM   1540 HT   HOH   378     5.14396 19.6406 22.8847  1.00  0.00      WATR
+ATOM   1541 HT   HOH   378     3.63006 19.6406 22.8847  1.00  0.00      WATR
+ATOM   1542 OT   HOH   379     1.92380 21.5179 22.8847  1.00  0.00      WATR
+ATOM   1543 HT   HOH   379     2.68075 22.1038 22.8847  1.00  0.00      WATR
+ATOM   1544 HT   HOH   379     1.16685 22.1038 22.8847  1.00  0.00      WATR
+ATOM   1545 OT   HOH   380     1.92380 19.0547 25.3479  1.00  0.00      WATR
+ATOM   1546 HT   HOH   380     2.68075 19.6406 25.3479  1.00  0.00      WATR
+ATOM   1547 HT   HOH   380     1.16685 19.6406 25.3479  1.00  0.00      WATR
+ATOM   1548 OT   HOH   381     4.38701 21.5179 25.3479  1.00  0.00      WATR
+ATOM   1549 HT   HOH   381     5.14396 22.1038 25.3479  1.00  0.00      WATR
+ATOM   1550 HT   HOH   381     3.63006 22.1038 25.3479  1.00  0.00      WATR
+ATOM   1551 OT   HOH   382     4.38701 19.0547 27.8111  1.00  0.00      WATR
+ATOM   1552 HT   HOH   382     5.14396 19.6406 27.8111  1.00  0.00      WATR
+ATOM   1553 HT   HOH   382     3.63006 19.6406 27.8111  1.00  0.00      WATR
+ATOM   1554 OT   HOH   383     1.92380 21.5179 27.8111  1.00  0.00      WATR
+ATOM   1555 HT   HOH   383     2.68075 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1556 HT   HOH   383     1.16685 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1557 OT   HOH   384     1.92380 19.0547 30.2743  1.00  0.00      WATR
+ATOM   1558 HT   HOH   384     2.68075 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1559 HT   HOH   384     1.16685 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1560 OT   HOH   385     4.38701 21.5179 30.2743  1.00  0.00      WATR
+ATOM   1561 HT   HOH   385     5.14396 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1562 HT   HOH   385     3.63006 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1563 OT   HOH   386     4.38701 19.0547 32.7375  1.00  0.00      WATR
+ATOM   1564 HT   HOH   386     5.14396 19.6406 32.7375  1.00  0.00      WATR
+ATOM   1565 HT   HOH   386     3.63006 19.6406 32.7375  1.00  0.00      WATR
+ATOM   1566 OT   HOH   387     1.92380 21.5179 32.7375  1.00  0.00      WATR
+ATOM   1567 HT   HOH   387     2.68075 22.1038 32.7375  1.00  0.00      WATR
+ATOM   1568 HT   HOH   387     1.16685 22.1038 32.7375  1.00  0.00      WATR
+ATOM   1569 OT   HOH   388     6.85021 -0.6509 -4.2105  1.00  0.00      WATR
+ATOM   1570 HT   HOH   388     7.60716 -0.0650 -4.2105  1.00  0.00      WATR
+ATOM   1571 HT   HOH   388     6.09326 -0.0650 -4.2105  1.00  0.00      WATR
+ATOM   1572 OT   HOH   389     9.31342 1.81228 -4.2105  1.00  0.00      WATR
+ATOM   1573 HT   HOH   389     10.0703 2.39816 -4.2105  1.00  0.00      WATR
+ATOM   1574 HT   HOH   389     8.55647 2.39816 -4.2105  1.00  0.00      WATR
+ATOM   1575 OT   HOH   390     9.31342 -0.6509 -1.7473  1.00  0.00      WATR
+ATOM   1576 HT   HOH   390     10.0703 -0.0650 -1.7473  1.00  0.00      WATR
+ATOM   1577 HT   HOH   390     8.55647 -0.0650 -1.7473  1.00  0.00      WATR
+ATOM   1578 OT   HOH   391     9.31342 1.81228 0.71587  1.00  0.00      WATR
+ATOM   1579 HT   HOH   391     10.0703 2.39816 0.71587  1.00  0.00      WATR
+ATOM   1580 HT   HOH   391     8.55647 2.39816 0.71587  1.00  0.00      WATR
+ATOM   1581 OT   HOH   392     9.31342 -0.6509 3.17907  1.00  0.00      WATR
+ATOM   1582 HT   HOH   392     10.0703 -0.0650 3.17907  1.00  0.00      WATR
+ATOM   1583 HT   HOH   392     8.55647 -0.0650 3.17907  1.00  0.00      WATR
+ATOM   1584 OT   HOH   393     6.85021 -0.6509 5.64228  1.00  0.00      WATR
+ATOM   1585 HT   HOH   393     7.60716 -0.0650 5.64228  1.00  0.00      WATR
+ATOM   1586 HT   HOH   393     6.09326 -0.0650 5.64228  1.00  0.00      WATR
 ATOM   1587 OT   HOH   394     9.31342 1.81228 5.64228  1.00  0.00      WATR
 ATOM   1588 HT   HOH   394     10.0703 2.39816 5.64228  1.00  0.00      WATR
 ATOM   1589 HT   HOH   394     8.55647 2.39816 5.64228  1.00  0.00      WATR
@@ -1651,79 +1651,79 @@ ATOM   1646 HT   HOH   413     6.09326 -0.0650 30.2743  1.00  0.00      WATR
 ATOM   1647 OT   HOH   414     9.31342 1.81228 30.2743  1.00  0.00      WATR
 ATOM   1648 HT   HOH   414     10.0703 2.39816 30.2743  1.00  0.00      WATR
 ATOM   1649 HT   HOH   414     8.55647 2.39816 30.2743  1.00  0.00      WATR
-ATOM   1650 SOD  ION   415     9.31342 -0.6509 32.7375  1.00  0.00      SALT
-ATOM   1651 OT   HOH   416     6.85021 1.81228 32.7375  1.00  0.00      WATR
-ATOM   1652 HT   HOH   416     7.60716 2.39816 32.7375  1.00  0.00      WATR
-ATOM   1653 HT   HOH   416     6.09326 2.39816 32.7375  1.00  0.00      WATR
-ATOM   1654 OT   HOH   417     9.31342 6.73869 -4.2105  1.00  0.00      WATR
-ATOM   1655 HT   HOH   417     10.0703 7.32457 -4.2105  1.00  0.00      WATR
-ATOM   1656 HT   HOH   417     8.55647 7.32457 -4.2105  1.00  0.00      WATR
-ATOM   1657 OT   HOH   418     9.31342 6.73869 5.64228  1.00  0.00      WATR
-ATOM   1658 HT   HOH   418     10.0703 7.32457 5.64228  1.00  0.00      WATR
-ATOM   1659 HT   HOH   418     8.55647 7.32457 5.64228  1.00  0.00      WATR
-ATOM   1660 OT   HOH   419     9.31342 4.27548 8.10548  1.00  0.00      WATR
-ATOM   1661 HT   HOH   419     10.0703 4.86136 8.10548  1.00  0.00      WATR
-ATOM   1662 HT   HOH   419     8.55647 4.86136 8.10548  1.00  0.00      WATR
-ATOM   1663 OT   HOH   420     6.85021 6.73869 8.10548  1.00  0.00      WATR
-ATOM   1664 HT   HOH   420     7.60716 7.32457 8.10548  1.00  0.00      WATR
-ATOM   1665 HT   HOH   420     6.09326 7.32457 8.10548  1.00  0.00      WATR
-ATOM   1666 OT   HOH   421     6.85021 4.27548 10.5686  1.00  0.00      WATR
-ATOM   1667 HT   HOH   421     7.60716 4.86136 10.5686  1.00  0.00      WATR
-ATOM   1668 HT   HOH   421     6.09326 4.86136 10.5686  1.00  0.00      WATR
-ATOM   1669 OT   HOH   422     9.31342 6.73869 10.5686  1.00  0.00      WATR
-ATOM   1670 HT   HOH   422     10.0703 7.32457 10.5686  1.00  0.00      WATR
-ATOM   1671 HT   HOH   422     8.55647 7.32457 10.5686  1.00  0.00      WATR
-ATOM   1672 OT   HOH   423     9.31342 4.27548 13.0318  1.00  0.00      WATR
-ATOM   1673 HT   HOH   423     10.0703 4.86136 13.0318  1.00  0.00      WATR
-ATOM   1674 HT   HOH   423     8.55647 4.86136 13.0318  1.00  0.00      WATR
-ATOM   1675 OT   HOH   424     6.85021 6.73869 13.0318  1.00  0.00      WATR
-ATOM   1676 HT   HOH   424     7.60716 7.32457 13.0318  1.00  0.00      WATR
-ATOM   1677 HT   HOH   424     6.09326 7.32457 13.0318  1.00  0.00      WATR
-ATOM   1678 OT   HOH   425     6.85021 4.27548 15.4951  1.00  0.00      WATR
-ATOM   1679 HT   HOH   425     7.60716 4.86136 15.4951  1.00  0.00      WATR
-ATOM   1680 HT   HOH   425     6.09326 4.86136 15.4951  1.00  0.00      WATR
-ATOM   1681 OT   HOH   426     9.31342 6.73869 15.4951  1.00  0.00      WATR
-ATOM   1682 HT   HOH   426     10.0703 7.32457 15.4951  1.00  0.00      WATR
-ATOM   1683 HT   HOH   426     8.55647 7.32457 15.4951  1.00  0.00      WATR
-ATOM   1684 OT   HOH   427     9.31342 4.27548 17.9583  1.00  0.00      WATR
-ATOM   1685 HT   HOH   427     10.0703 4.86136 17.9583  1.00  0.00      WATR
-ATOM   1686 HT   HOH   427     8.55647 4.86136 17.9583  1.00  0.00      WATR
-ATOM   1687 OT   HOH   428     6.85021 6.73869 17.9583  1.00  0.00      WATR
-ATOM   1688 HT   HOH   428     7.60716 7.32457 17.9583  1.00  0.00      WATR
-ATOM   1689 HT   HOH   428     6.09326 7.32457 17.9583  1.00  0.00      WATR
-ATOM   1690 OT   HOH   429     6.85021 4.27548 20.4215  1.00  0.00      WATR
-ATOM   1691 HT   HOH   429     7.60716 4.86136 20.4215  1.00  0.00      WATR
-ATOM   1692 HT   HOH   429     6.09326 4.86136 20.4215  1.00  0.00      WATR
-ATOM   1693 OT   HOH   430     9.31342 6.73869 20.4215  1.00  0.00      WATR
-ATOM   1694 HT   HOH   430     10.0703 7.32457 20.4215  1.00  0.00      WATR
-ATOM   1695 HT   HOH   430     8.55647 7.32457 20.4215  1.00  0.00      WATR
-ATOM   1696 OT   HOH   431     9.31342 4.27548 22.8847  1.00  0.00      WATR
-ATOM   1697 HT   HOH   431     10.0703 4.86136 22.8847  1.00  0.00      WATR
-ATOM   1698 HT   HOH   431     8.55647 4.86136 22.8847  1.00  0.00      WATR
-ATOM   1699 OT   HOH   432     6.85021 6.73869 22.8847  1.00  0.00      WATR
-ATOM   1700 HT   HOH   432     7.60716 7.32457 22.8847  1.00  0.00      WATR
-ATOM   1701 HT   HOH   432     6.09326 7.32457 22.8847  1.00  0.00      WATR
-ATOM   1702 OT   HOH   433     6.85021 4.27548 25.3479  1.00  0.00      WATR
-ATOM   1703 HT   HOH   433     7.60716 4.86136 25.3479  1.00  0.00      WATR
-ATOM   1704 HT   HOH   433     6.09326 4.86136 25.3479  1.00  0.00      WATR
-ATOM   1705 OT   HOH   434     9.31342 6.73869 25.3479  1.00  0.00      WATR
-ATOM   1706 HT   HOH   434     10.0703 7.32457 25.3479  1.00  0.00      WATR
-ATOM   1707 HT   HOH   434     8.55647 7.32457 25.3479  1.00  0.00      WATR
-ATOM   1708 OT   HOH   435     9.31342 4.27548 27.8111  1.00  0.00      WATR
-ATOM   1709 HT   HOH   435     10.0703 4.86136 27.8111  1.00  0.00      WATR
-ATOM   1710 HT   HOH   435     8.55647 4.86136 27.8111  1.00  0.00      WATR
-ATOM   1711 OT   HOH   436     6.85021 6.73869 27.8111  1.00  0.00      WATR
-ATOM   1712 HT   HOH   436     7.60716 7.32457 27.8111  1.00  0.00      WATR
-ATOM   1713 HT   HOH   436     6.09326 7.32457 27.8111  1.00  0.00      WATR
-ATOM   1714 OT   HOH   437     6.85021 4.27548 30.2743  1.00  0.00      WATR
-ATOM   1715 HT   HOH   437     7.60716 4.86136 30.2743  1.00  0.00      WATR
-ATOM   1716 HT   HOH   437     6.09326 4.86136 30.2743  1.00  0.00      WATR
-ATOM   1717 OT   HOH   438     9.31342 6.73869 30.2743  1.00  0.00      WATR
-ATOM   1718 HT   HOH   438     10.0703 7.32457 30.2743  1.00  0.00      WATR
-ATOM   1719 HT   HOH   438     8.55647 7.32457 30.2743  1.00  0.00      WATR
-ATOM   1720 OT   HOH   439     9.31342 4.27548 32.7375  1.00  0.00      WATR
-ATOM   1721 HT   HOH   439     10.0703 4.86136 32.7375  1.00  0.00      WATR
-ATOM   1722 HT   HOH   439     8.55647 4.86136 32.7375  1.00  0.00      WATR
+ATOM   1650 OT   HOH   415     9.31342 -0.6509 32.7375  1.00  0.00      WATR
+ATOM   1651 HT   HOH   415     10.0703 -0.0650 32.7375  1.00  0.00      WATR
+ATOM   1652 HT   HOH   415     8.55647 -0.0650 32.7375  1.00  0.00      WATR
+ATOM   1653 OT   HOH   416     6.85021 1.81228 32.7375  1.00  0.00      WATR
+ATOM   1654 HT   HOH   416     7.60716 2.39816 32.7375  1.00  0.00      WATR
+ATOM   1655 HT   HOH   416     6.09326 2.39816 32.7375  1.00  0.00      WATR
+ATOM   1656 OT   HOH   417     9.31342 6.73869 -4.2105  1.00  0.00      WATR
+ATOM   1657 HT   HOH   417     10.0703 7.32457 -4.2105  1.00  0.00      WATR
+ATOM   1658 HT   HOH   417     8.55647 7.32457 -4.2105  1.00  0.00      WATR
+ATOM   1659 OT   HOH   418     9.31342 6.73869 5.64228  1.00  0.00      WATR
+ATOM   1660 HT   HOH   418     10.0703 7.32457 5.64228  1.00  0.00      WATR
+ATOM   1661 HT   HOH   418     8.55647 7.32457 5.64228  1.00  0.00      WATR
+ATOM   1662 OT   HOH   419     9.31342 4.27548 8.10548  1.00  0.00      WATR
+ATOM   1663 HT   HOH   419     10.0703 4.86136 8.10548  1.00  0.00      WATR
+ATOM   1664 HT   HOH   419     8.55647 4.86136 8.10548  1.00  0.00      WATR
+ATOM   1665 OT   HOH   420     6.85021 6.73869 8.10548  1.00  0.00      WATR
+ATOM   1666 HT   HOH   420     7.60716 7.32457 8.10548  1.00  0.00      WATR
+ATOM   1667 HT   HOH   420     6.09326 7.32457 8.10548  1.00  0.00      WATR
+ATOM   1668 OT   HOH   421     6.85021 4.27548 10.5686  1.00  0.00      WATR
+ATOM   1669 HT   HOH   421     7.60716 4.86136 10.5686  1.00  0.00      WATR
+ATOM   1670 HT   HOH   421     6.09326 4.86136 10.5686  1.00  0.00      WATR
+ATOM   1671 OT   HOH   422     9.31342 6.73869 10.5686  1.00  0.00      WATR
+ATOM   1672 HT   HOH   422     10.0703 7.32457 10.5686  1.00  0.00      WATR
+ATOM   1673 HT   HOH   422     8.55647 7.32457 10.5686  1.00  0.00      WATR
+ATOM   1674 OT   HOH   423     9.31342 4.27548 13.0318  1.00  0.00      WATR
+ATOM   1675 HT   HOH   423     10.0703 4.86136 13.0318  1.00  0.00      WATR
+ATOM   1676 HT   HOH   423     8.55647 4.86136 13.0318  1.00  0.00      WATR
+ATOM   1677 OT   HOH   424     6.85021 6.73869 13.0318  1.00  0.00      WATR
+ATOM   1678 HT   HOH   424     7.60716 7.32457 13.0318  1.00  0.00      WATR
+ATOM   1679 HT   HOH   424     6.09326 7.32457 13.0318  1.00  0.00      WATR
+ATOM   1680 OT   HOH   425     6.85021 4.27548 15.4951  1.00  0.00      WATR
+ATOM   1681 HT   HOH   425     7.60716 4.86136 15.4951  1.00  0.00      WATR
+ATOM   1682 HT   HOH   425     6.09326 4.86136 15.4951  1.00  0.00      WATR
+ATOM   1683 OT   HOH   426     9.31342 6.73869 15.4951  1.00  0.00      WATR
+ATOM   1684 HT   HOH   426     10.0703 7.32457 15.4951  1.00  0.00      WATR
+ATOM   1685 HT   HOH   426     8.55647 7.32457 15.4951  1.00  0.00      WATR
+ATOM   1686 OT   HOH   427     9.31342 4.27548 17.9583  1.00  0.00      WATR
+ATOM   1687 HT   HOH   427     10.0703 4.86136 17.9583  1.00  0.00      WATR
+ATOM   1688 HT   HOH   427     8.55647 4.86136 17.9583  1.00  0.00      WATR
+ATOM   1689 OT   HOH   428     6.85021 6.73869 17.9583  1.00  0.00      WATR
+ATOM   1690 HT   HOH   428     7.60716 7.32457 17.9583  1.00  0.00      WATR
+ATOM   1691 HT   HOH   428     6.09326 7.32457 17.9583  1.00  0.00      WATR
+ATOM   1692 OT   HOH   429     6.85021 4.27548 20.4215  1.00  0.00      WATR
+ATOM   1693 HT   HOH   429     7.60716 4.86136 20.4215  1.00  0.00      WATR
+ATOM   1694 HT   HOH   429     6.09326 4.86136 20.4215  1.00  0.00      WATR
+ATOM   1695 OT   HOH   430     9.31342 6.73869 20.4215  1.00  0.00      WATR
+ATOM   1696 HT   HOH   430     10.0703 7.32457 20.4215  1.00  0.00      WATR
+ATOM   1697 HT   HOH   430     8.55647 7.32457 20.4215  1.00  0.00      WATR
+ATOM   1698 OT   HOH   431     9.31342 4.27548 22.8847  1.00  0.00      WATR
+ATOM   1699 HT   HOH   431     10.0703 4.86136 22.8847  1.00  0.00      WATR
+ATOM   1700 HT   HOH   431     8.55647 4.86136 22.8847  1.00  0.00      WATR
+ATOM   1701 OT   HOH   432     6.85021 6.73869 22.8847  1.00  0.00      WATR
+ATOM   1702 HT   HOH   432     7.60716 7.32457 22.8847  1.00  0.00      WATR
+ATOM   1703 HT   HOH   432     6.09326 7.32457 22.8847  1.00  0.00      WATR
+ATOM   1704 OT   HOH   433     6.85021 4.27548 25.3479  1.00  0.00      WATR
+ATOM   1705 HT   HOH   433     7.60716 4.86136 25.3479  1.00  0.00      WATR
+ATOM   1706 HT   HOH   433     6.09326 4.86136 25.3479  1.00  0.00      WATR
+ATOM   1707 OT   HOH   434     9.31342 6.73869 25.3479  1.00  0.00      WATR
+ATOM   1708 HT   HOH   434     10.0703 7.32457 25.3479  1.00  0.00      WATR
+ATOM   1709 HT   HOH   434     8.55647 7.32457 25.3479  1.00  0.00      WATR
+ATOM   1710 OT   HOH   435     9.31342 4.27548 27.8111  1.00  0.00      WATR
+ATOM   1711 HT   HOH   435     10.0703 4.86136 27.8111  1.00  0.00      WATR
+ATOM   1712 HT   HOH   435     8.55647 4.86136 27.8111  1.00  0.00      WATR
+ATOM   1713 OT   HOH   436     6.85021 6.73869 27.8111  1.00  0.00      WATR
+ATOM   1714 HT   HOH   436     7.60716 7.32457 27.8111  1.00  0.00      WATR
+ATOM   1715 HT   HOH   436     6.09326 7.32457 27.8111  1.00  0.00      WATR
+ATOM   1716 OT   HOH   437     6.85021 4.27548 30.2743  1.00  0.00      WATR
+ATOM   1717 HT   HOH   437     7.60716 4.86136 30.2743  1.00  0.00      WATR
+ATOM   1718 HT   HOH   437     6.09326 4.86136 30.2743  1.00  0.00      WATR
+ATOM   1719 OT   HOH   438     9.31342 6.73869 30.2743  1.00  0.00      WATR
+ATOM   1720 HT   HOH   438     10.0703 7.32457 30.2743  1.00  0.00      WATR
+ATOM   1721 HT   HOH   438     8.55647 7.32457 30.2743  1.00  0.00      WATR
+ATOM   1722 SOD  ION   439     9.31342 4.27548 32.7375  1.00  0.00      SALT
 ATOM   1723 OT   HOH   440     6.85021 6.73869 32.7375  1.00  0.00      WATR
 ATOM   1724 HT   HOH   440     7.60716 7.32457 32.7375  1.00  0.00      WATR
 ATOM   1725 HT   HOH   440     6.09326 7.32457 32.7375  1.00  0.00      WATR
@@ -1889,62 +1889,62 @@ ATOM   1884 HT   HOH   493     6.09326 19.6406 -4.2105  1.00  0.00      WATR
 ATOM   1885 OT   HOH   494     9.31342 21.5179 -4.2105  1.00  0.00      WATR
 ATOM   1886 HT   HOH   494     10.0703 22.1038 -4.2105  1.00  0.00      WATR
 ATOM   1887 HT   HOH   494     8.55647 22.1038 -4.2105  1.00  0.00      WATR
-ATOM   1888 OT   HOH   495     9.31342 19.0547 -1.7473  1.00  0.00      WATR
-ATOM   1889 HT   HOH   495     10.0703 19.6406 -1.7473  1.00  0.00      WATR
-ATOM   1890 HT   HOH   495     8.55647 19.6406 -1.7473  1.00  0.00      WATR
-ATOM   1891 OT   HOH   496     6.85021 21.5179 -1.7473  1.00  0.00      WATR
-ATOM   1892 HT   HOH   496     7.60716 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1893 HT   HOH   496     6.09326 22.1038 -1.7473  1.00  0.00      WATR
-ATOM   1894 OT   HOH   497     6.85021 19.0547 0.71587  1.00  0.00      WATR
-ATOM   1895 HT   HOH   497     7.60716 19.6406 0.71587  1.00  0.00      WATR
-ATOM   1896 HT   HOH   497     6.09326 19.6406 0.71587  1.00  0.00      WATR
-ATOM   1897 OT   HOH   498     9.31342 21.5179 0.71587  1.00  0.00      WATR
-ATOM   1898 HT   HOH   498     10.0703 22.1038 0.71587  1.00  0.00      WATR
-ATOM   1899 HT   HOH   498     8.55647 22.1038 0.71587  1.00  0.00      WATR
-ATOM   1900 OT   HOH   499     9.31342 19.0547 3.17907  1.00  0.00      WATR
-ATOM   1901 HT   HOH   499     10.0703 19.6406 3.17907  1.00  0.00      WATR
-ATOM   1902 HT   HOH   499     8.55647 19.6406 3.17907  1.00  0.00      WATR
-ATOM   1903 OT   HOH   500     6.85021 21.5179 3.17907  1.00  0.00      WATR
-ATOM   1904 HT   HOH   500     7.60716 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1905 HT   HOH   500     6.09326 22.1038 3.17907  1.00  0.00      WATR
-ATOM   1906 OT   HOH   501     9.31342 21.5179 5.64228  1.00  0.00      WATR
-ATOM   1907 HT   HOH   501     10.0703 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1908 HT   HOH   501     8.55647 22.1038 5.64228  1.00  0.00      WATR
-ATOM   1909 OT   HOH   502     9.31342 19.0547 8.10548  1.00  0.00      WATR
-ATOM   1910 HT   HOH   502     10.0703 19.6406 8.10548  1.00  0.00      WATR
-ATOM   1911 HT   HOH   502     8.55647 19.6406 8.10548  1.00  0.00      WATR
-ATOM   1912 SOD  ION   503     6.85021 21.5179 8.10548  1.00  0.00      SALT
-ATOM   1913 OT   HOH   504     6.85021 19.0547 10.5686  1.00  0.00      WATR
-ATOM   1914 HT   HOH   504     7.60716 19.6406 10.5686  1.00  0.00      WATR
-ATOM   1915 HT   HOH   504     6.09326 19.6406 10.5686  1.00  0.00      WATR
-ATOM   1916 OT   HOH   505     9.31342 21.5179 10.5686  1.00  0.00      WATR
-ATOM   1917 HT   HOH   505     10.0703 22.1038 10.5686  1.00  0.00      WATR
-ATOM   1918 HT   HOH   505     8.55647 22.1038 10.5686  1.00  0.00      WATR
-ATOM   1919 OT   HOH   506     9.31342 19.0547 13.0318  1.00  0.00      WATR
-ATOM   1920 HT   HOH   506     10.0703 19.6406 13.0318  1.00  0.00      WATR
-ATOM   1921 HT   HOH   506     8.55647 19.6406 13.0318  1.00  0.00      WATR
-ATOM   1922 OT   HOH   507     6.85021 21.5179 13.0318  1.00  0.00      WATR
-ATOM   1923 HT   HOH   507     7.60716 22.1038 13.0318  1.00  0.00      WATR
-ATOM   1924 HT   HOH   507     6.09326 22.1038 13.0318  1.00  0.00      WATR
-ATOM   1925 OT   HOH   508     6.85021 19.0547 15.4951  1.00  0.00      WATR
-ATOM   1926 HT   HOH   508     7.60716 19.6406 15.4951  1.00  0.00      WATR
-ATOM   1927 HT   HOH   508     6.09326 19.6406 15.4951  1.00  0.00      WATR
-ATOM   1928 OT   HOH   509     9.31342 21.5179 15.4951  1.00  0.00      WATR
-ATOM   1929 HT   HOH   509     10.0703 22.1038 15.4951  1.00  0.00      WATR
-ATOM   1930 HT   HOH   509     8.55647 22.1038 15.4951  1.00  0.00      WATR
-ATOM   1931 OT   HOH   510     9.31342 19.0547 17.9583  1.00  0.00      WATR
-ATOM   1932 HT   HOH   510     10.0703 19.6406 17.9583  1.00  0.00      WATR
-ATOM   1933 HT   HOH   510     8.55647 19.6406 17.9583  1.00  0.00      WATR
-ATOM   1934 OT   HOH   511     6.85021 21.5179 17.9583  1.00  0.00      WATR
-ATOM   1935 HT   HOH   511     7.60716 22.1038 17.9583  1.00  0.00      WATR
-ATOM   1936 HT   HOH   511     6.09326 22.1038 17.9583  1.00  0.00      WATR
-ATOM   1937 OT   HOH   512     6.85021 19.0547 20.4215  1.00  0.00      WATR
-ATOM   1938 HT   HOH   512     7.60716 19.6406 20.4215  1.00  0.00      WATR
-ATOM   1939 HT   HOH   512     6.09326 19.6406 20.4215  1.00  0.00      WATR
-ATOM   1940 OT   HOH   513     9.31342 21.5179 20.4215  1.00  0.00      WATR
-ATOM   1941 HT   HOH   513     10.0703 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1942 HT   HOH   513     8.55647 22.1038 20.4215  1.00  0.00      WATR
-ATOM   1943 SOD  ION   514     9.31342 19.0547 22.8847  1.00  0.00      SALT
+ATOM   1888 SOD  ION   495     9.31342 19.0547 -1.7473  1.00  0.00      SALT
+ATOM   1889 OT   HOH   496     6.85021 21.5179 -1.7473  1.00  0.00      WATR
+ATOM   1890 HT   HOH   496     7.60716 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1891 HT   HOH   496     6.09326 22.1038 -1.7473  1.00  0.00      WATR
+ATOM   1892 OT   HOH   497     6.85021 19.0547 0.71587  1.00  0.00      WATR
+ATOM   1893 HT   HOH   497     7.60716 19.6406 0.71587  1.00  0.00      WATR
+ATOM   1894 HT   HOH   497     6.09326 19.6406 0.71587  1.00  0.00      WATR
+ATOM   1895 SOD  ION   498     9.31342 21.5179 0.71587  1.00  0.00      SALT
+ATOM   1896 OT   HOH   499     9.31342 19.0547 3.17907  1.00  0.00      WATR
+ATOM   1897 HT   HOH   499     10.0703 19.6406 3.17907  1.00  0.00      WATR
+ATOM   1898 HT   HOH   499     8.55647 19.6406 3.17907  1.00  0.00      WATR
+ATOM   1899 OT   HOH   500     6.85021 21.5179 3.17907  1.00  0.00      WATR
+ATOM   1900 HT   HOH   500     7.60716 22.1038 3.17907  1.00  0.00      WATR
+ATOM   1901 HT   HOH   500     6.09326 22.1038 3.17907  1.00  0.00      WATR
+ATOM   1902 OT   HOH   501     9.31342 21.5179 5.64228  1.00  0.00      WATR
+ATOM   1903 HT   HOH   501     10.0703 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1904 HT   HOH   501     8.55647 22.1038 5.64228  1.00  0.00      WATR
+ATOM   1905 OT   HOH   502     9.31342 19.0547 8.10548  1.00  0.00      WATR
+ATOM   1906 HT   HOH   502     10.0703 19.6406 8.10548  1.00  0.00      WATR
+ATOM   1907 HT   HOH   502     8.55647 19.6406 8.10548  1.00  0.00      WATR
+ATOM   1908 OT   HOH   503     6.85021 21.5179 8.10548  1.00  0.00      WATR
+ATOM   1909 HT   HOH   503     7.60716 22.1038 8.10548  1.00  0.00      WATR
+ATOM   1910 HT   HOH   503     6.09326 22.1038 8.10548  1.00  0.00      WATR
+ATOM   1911 OT   HOH   504     6.85021 19.0547 10.5686  1.00  0.00      WATR
+ATOM   1912 HT   HOH   504     7.60716 19.6406 10.5686  1.00  0.00      WATR
+ATOM   1913 HT   HOH   504     6.09326 19.6406 10.5686  1.00  0.00      WATR
+ATOM   1914 OT   HOH   505     9.31342 21.5179 10.5686  1.00  0.00      WATR
+ATOM   1915 HT   HOH   505     10.0703 22.1038 10.5686  1.00  0.00      WATR
+ATOM   1916 HT   HOH   505     8.55647 22.1038 10.5686  1.00  0.00      WATR
+ATOM   1917 OT   HOH   506     9.31342 19.0547 13.0318  1.00  0.00      WATR
+ATOM   1918 HT   HOH   506     10.0703 19.6406 13.0318  1.00  0.00      WATR
+ATOM   1919 HT   HOH   506     8.55647 19.6406 13.0318  1.00  0.00      WATR
+ATOM   1920 OT   HOH   507     6.85021 21.5179 13.0318  1.00  0.00      WATR
+ATOM   1921 HT   HOH   507     7.60716 22.1038 13.0318  1.00  0.00      WATR
+ATOM   1922 HT   HOH   507     6.09326 22.1038 13.0318  1.00  0.00      WATR
+ATOM   1923 OT   HOH   508     6.85021 19.0547 15.4951  1.00  0.00      WATR
+ATOM   1924 HT   HOH   508     7.60716 19.6406 15.4951  1.00  0.00      WATR
+ATOM   1925 HT   HOH   508     6.09326 19.6406 15.4951  1.00  0.00      WATR
+ATOM   1926 OT   HOH   509     9.31342 21.5179 15.4951  1.00  0.00      WATR
+ATOM   1927 HT   HOH   509     10.0703 22.1038 15.4951  1.00  0.00      WATR
+ATOM   1928 HT   HOH   509     8.55647 22.1038 15.4951  1.00  0.00      WATR
+ATOM   1929 OT   HOH   510     9.31342 19.0547 17.9583  1.00  0.00      WATR
+ATOM   1930 HT   HOH   510     10.0703 19.6406 17.9583  1.00  0.00      WATR
+ATOM   1931 HT   HOH   510     8.55647 19.6406 17.9583  1.00  0.00      WATR
+ATOM   1932 OT   HOH   511     6.85021 21.5179 17.9583  1.00  0.00      WATR
+ATOM   1933 HT   HOH   511     7.60716 22.1038 17.9583  1.00  0.00      WATR
+ATOM   1934 HT   HOH   511     6.09326 22.1038 17.9583  1.00  0.00      WATR
+ATOM   1935 OT   HOH   512     6.85021 19.0547 20.4215  1.00  0.00      WATR
+ATOM   1936 HT   HOH   512     7.60716 19.6406 20.4215  1.00  0.00      WATR
+ATOM   1937 HT   HOH   512     6.09326 19.6406 20.4215  1.00  0.00      WATR
+ATOM   1938 OT   HOH   513     9.31342 21.5179 20.4215  1.00  0.00      WATR
+ATOM   1939 HT   HOH   513     10.0703 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1940 HT   HOH   513     8.55647 22.1038 20.4215  1.00  0.00      WATR
+ATOM   1941 OT   HOH   514     9.31342 19.0547 22.8847  1.00  0.00      WATR
+ATOM   1942 HT   HOH   514     10.0703 19.6406 22.8847  1.00  0.00      WATR
+ATOM   1943 HT   HOH   514     8.55647 19.6406 22.8847  1.00  0.00      WATR
 ATOM   1944 OT   HOH   515     6.85021 21.5179 22.8847  1.00  0.00      WATR
 ATOM   1945 HT   HOH   515     7.60716 22.1038 22.8847  1.00  0.00      WATR
 ATOM   1946 HT   HOH   515     6.09326 22.1038 22.8847  1.00  0.00      WATR
@@ -1957,13 +1957,13 @@ ATOM   1952 HT   HOH   517     8.55647 22.1038 25.3479  1.00  0.00      WATR
 ATOM   1953 OT   HOH   518     9.31342 19.0547 27.8111  1.00  0.00      WATR
 ATOM   1954 HT   HOH   518     10.0703 19.6406 27.8111  1.00  0.00      WATR
 ATOM   1955 HT   HOH   518     8.55647 19.6406 27.8111  1.00  0.00      WATR
-ATOM   1956 SOD  ION   519     6.85021 21.5179 27.8111  1.00  0.00      SALT
-ATOM   1957 OT   HOH   520     6.85021 19.0547 30.2743  1.00  0.00      WATR
-ATOM   1958 HT   HOH   520     7.60716 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1959 HT   HOH   520     6.09326 19.6406 30.2743  1.00  0.00      WATR
-ATOM   1960 OT   HOH   521     9.31342 21.5179 30.2743  1.00  0.00      WATR
-ATOM   1961 HT   HOH   521     10.0703 22.1038 30.2743  1.00  0.00      WATR
-ATOM   1962 HT   HOH   521     8.55647 22.1038 30.2743  1.00  0.00      WATR
+ATOM   1956 OT   HOH   519     6.85021 21.5179 27.8111  1.00  0.00      WATR
+ATOM   1957 HT   HOH   519     7.60716 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1958 HT   HOH   519     6.09326 22.1038 27.8111  1.00  0.00      WATR
+ATOM   1959 OT   HOH   520     6.85021 19.0547 30.2743  1.00  0.00      WATR
+ATOM   1960 HT   HOH   520     7.60716 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1961 HT   HOH   520     6.09326 19.6406 30.2743  1.00  0.00      WATR
+ATOM   1962 SOD  ION   521     9.31342 21.5179 30.2743  1.00  0.00      SALT
 ATOM   1963 OT   HOH   522     9.31342 19.0547 32.7375  1.00  0.00      WATR
 ATOM   1964 HT   HOH   522     10.0703 19.6406 32.7375  1.00  0.00      WATR
 ATOM   1965 HT   HOH   522     8.55647 19.6406 32.7375  1.00  0.00      WATR
diff --git a/tools/ch2lmp/example/1ac7_ctrl.psf b/tools/ch2lmp/example/1ac7_ctrl.psf
index 59475bb007..8fc206d590 100644
--- a/tools/ch2lmp/example/1ac7_ctrl.psf
+++ b/tools/ch2lmp/example/1ac7_ctrl.psf
@@ -2,7 +2,7 @@ PSF
 
        2 !NTITLE
  REMARKS CONTROL PSF 1ac7_ctrl.psf
- REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct  5 18:18:20 EDT 2016
+ REMARKS CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:46:18 EST 2018
 
     1968 !NATOM
        1    A 1    ADE  P    82     1.50000000e+00 30.9740           0
@@ -595,109 +595,109 @@ PSF
      588 WATR 21   HOH  OT     70  -8.34000000e-01 15.9994           0
      589 WATR 21   HOH  HT      1   4.17000000e-01 1.00800           0
      590 WATR 21   HOH  HT      1   4.17000000e-01 1.00800           0
-     591 SALT 1    ION  SOD    90   1.00000000e+00 22.9897           0
-     592 WATR 22   HOH  OT     70  -8.34000000e-01 15.9994           0
+     591 WATR 22   HOH  OT     70  -8.34000000e-01 15.9994           0
+     592 WATR 22   HOH  HT      1   4.17000000e-01 1.00800           0
      593 WATR 22   HOH  HT      1   4.17000000e-01 1.00800           0
-     594 WATR 22   HOH  HT      1   4.17000000e-01 1.00800           0
-     595 WATR 23   HOH  OT     70  -8.34000000e-01 15.9994           0
+     594 WATR 23   HOH  OT     70  -8.34000000e-01 15.9994           0
+     595 WATR 23   HOH  HT      1   4.17000000e-01 1.00800           0
      596 WATR 23   HOH  HT      1   4.17000000e-01 1.00800           0
-     597 WATR 23   HOH  HT      1   4.17000000e-01 1.00800           0
-     598 WATR 24   HOH  OT     70  -8.34000000e-01 15.9994           0
+     597 WATR 24   HOH  OT     70  -8.34000000e-01 15.9994           0
+     598 WATR 24   HOH  HT      1   4.17000000e-01 1.00800           0
      599 WATR 24   HOH  HT      1   4.17000000e-01 1.00800           0
-     600 WATR 24   HOH  HT      1   4.17000000e-01 1.00800           0
-     601 WATR 25   HOH  OT     70  -8.34000000e-01 15.9994           0
+     600 WATR 25   HOH  OT     70  -8.34000000e-01 15.9994           0
+     601 WATR 25   HOH  HT      1   4.17000000e-01 1.00800           0
      602 WATR 25   HOH  HT      1   4.17000000e-01 1.00800           0
-     603 WATR 25   HOH  HT      1   4.17000000e-01 1.00800           0
-     604 WATR 26   HOH  OT     70  -8.34000000e-01 15.9994           0
+     603 WATR 26   HOH  OT     70  -8.34000000e-01 15.9994           0
+     604 WATR 26   HOH  HT      1   4.17000000e-01 1.00800           0
      605 WATR 26   HOH  HT      1   4.17000000e-01 1.00800           0
-     606 WATR 26   HOH  HT      1   4.17000000e-01 1.00800           0
-     607 WATR 27   HOH  OT     70  -8.34000000e-01 15.9994           0
+     606 WATR 27   HOH  OT     70  -8.34000000e-01 15.9994           0
+     607 WATR 27   HOH  HT      1   4.17000000e-01 1.00800           0
      608 WATR 27   HOH  HT      1   4.17000000e-01 1.00800           0
-     609 WATR 27   HOH  HT      1   4.17000000e-01 1.00800           0
-     610 WATR 28   HOH  OT     70  -8.34000000e-01 15.9994           0
+     609 WATR 28   HOH  OT     70  -8.34000000e-01 15.9994           0
+     610 WATR 28   HOH  HT      1   4.17000000e-01 1.00800           0
      611 WATR 28   HOH  HT      1   4.17000000e-01 1.00800           0
-     612 WATR 28   HOH  HT      1   4.17000000e-01 1.00800           0
-     613 WATR 29   HOH  OT     70  -8.34000000e-01 15.9994           0
+     612 WATR 29   HOH  OT     70  -8.34000000e-01 15.9994           0
+     613 WATR 29   HOH  HT      1   4.17000000e-01 1.00800           0
      614 WATR 29   HOH  HT      1   4.17000000e-01 1.00800           0
-     615 WATR 29   HOH  HT      1   4.17000000e-01 1.00800           0
-     616 WATR 30   HOH  OT     70  -8.34000000e-01 15.9994           0
+     615 WATR 30   HOH  OT     70  -8.34000000e-01 15.9994           0
+     616 WATR 30   HOH  HT      1   4.17000000e-01 1.00800           0
      617 WATR 30   HOH  HT      1   4.17000000e-01 1.00800           0
-     618 WATR 30   HOH  HT      1   4.17000000e-01 1.00800           0
-     619 WATR 31   HOH  OT     70  -8.34000000e-01 15.9994           0
+     618 WATR 31   HOH  OT     70  -8.34000000e-01 15.9994           0
+     619 WATR 31   HOH  HT      1   4.17000000e-01 1.00800           0
      620 WATR 31   HOH  HT      1   4.17000000e-01 1.00800           0
-     621 WATR 31   HOH  HT      1   4.17000000e-01 1.00800           0
-     622 WATR 32   HOH  OT     70  -8.34000000e-01 15.9994           0
+     621 WATR 32   HOH  OT     70  -8.34000000e-01 15.9994           0
+     622 WATR 32   HOH  HT      1   4.17000000e-01 1.00800           0
      623 WATR 32   HOH  HT      1   4.17000000e-01 1.00800           0
-     624 WATR 32   HOH  HT      1   4.17000000e-01 1.00800           0
-     625 WATR 33   HOH  OT     70  -8.34000000e-01 15.9994           0
+     624 WATR 33   HOH  OT     70  -8.34000000e-01 15.9994           0
+     625 WATR 33   HOH  HT      1   4.17000000e-01 1.00800           0
      626 WATR 33   HOH  HT      1   4.17000000e-01 1.00800           0
-     627 WATR 33   HOH  HT      1   4.17000000e-01 1.00800           0
-     628 WATR 34   HOH  OT     70  -8.34000000e-01 15.9994           0
+     627 WATR 34   HOH  OT     70  -8.34000000e-01 15.9994           0
+     628 WATR 34   HOH  HT      1   4.17000000e-01 1.00800           0
      629 WATR 34   HOH  HT      1   4.17000000e-01 1.00800           0
-     630 WATR 34   HOH  HT      1   4.17000000e-01 1.00800           0
-     631 WATR 35   HOH  OT     70  -8.34000000e-01 15.9994           0
+     630 WATR 35   HOH  OT     70  -8.34000000e-01 15.9994           0
+     631 WATR 35   HOH  HT      1   4.17000000e-01 1.00800           0
      632 WATR 35   HOH  HT      1   4.17000000e-01 1.00800           0
-     633 WATR 35   HOH  HT      1   4.17000000e-01 1.00800           0
-     634 WATR 36   HOH  OT     70  -8.34000000e-01 15.9994           0
+     633 WATR 36   HOH  OT     70  -8.34000000e-01 15.9994           0
+     634 WATR 36   HOH  HT      1   4.17000000e-01 1.00800           0
      635 WATR 36   HOH  HT      1   4.17000000e-01 1.00800           0
-     636 WATR 36   HOH  HT      1   4.17000000e-01 1.00800           0
-     637 WATR 37   HOH  OT     70  -8.34000000e-01 15.9994           0
+     636 WATR 37   HOH  OT     70  -8.34000000e-01 15.9994           0
+     637 WATR 37   HOH  HT      1   4.17000000e-01 1.00800           0
      638 WATR 37   HOH  HT      1   4.17000000e-01 1.00800           0
-     639 WATR 37   HOH  HT      1   4.17000000e-01 1.00800           0
-     640 WATR 38   HOH  OT     70  -8.34000000e-01 15.9994           0
+     639 WATR 38   HOH  OT     70  -8.34000000e-01 15.9994           0
+     640 WATR 38   HOH  HT      1   4.17000000e-01 1.00800           0
      641 WATR 38   HOH  HT      1   4.17000000e-01 1.00800           0
-     642 WATR 38   HOH  HT      1   4.17000000e-01 1.00800           0
-     643 WATR 39   HOH  OT     70  -8.34000000e-01 15.9994           0
+     642 WATR 39   HOH  OT     70  -8.34000000e-01 15.9994           0
+     643 WATR 39   HOH  HT      1   4.17000000e-01 1.00800           0
      644 WATR 39   HOH  HT      1   4.17000000e-01 1.00800           0
-     645 WATR 39   HOH  HT      1   4.17000000e-01 1.00800           0
-     646 WATR 40   HOH  OT     70  -8.34000000e-01 15.9994           0
+     645 WATR 40   HOH  OT     70  -8.34000000e-01 15.9994           0
+     646 WATR 40   HOH  HT      1   4.17000000e-01 1.00800           0
      647 WATR 40   HOH  HT      1   4.17000000e-01 1.00800           0
-     648 WATR 40   HOH  HT      1   4.17000000e-01 1.00800           0
-     649 WATR 41   HOH  OT     70  -8.34000000e-01 15.9994           0
+     648 WATR 41   HOH  OT     70  -8.34000000e-01 15.9994           0
+     649 WATR 41   HOH  HT      1   4.17000000e-01 1.00800           0
      650 WATR 41   HOH  HT      1   4.17000000e-01 1.00800           0
-     651 WATR 41   HOH  HT      1   4.17000000e-01 1.00800           0
-     652 WATR 42   HOH  OT     70  -8.34000000e-01 15.9994           0
+     651 WATR 42   HOH  OT     70  -8.34000000e-01 15.9994           0
+     652 WATR 42   HOH  HT      1   4.17000000e-01 1.00800           0
      653 WATR 42   HOH  HT      1   4.17000000e-01 1.00800           0
-     654 WATR 42   HOH  HT      1   4.17000000e-01 1.00800           0
-     655 WATR 43   HOH  OT     70  -8.34000000e-01 15.9994           0
+     654 WATR 43   HOH  OT     70  -8.34000000e-01 15.9994           0
+     655 WATR 43   HOH  HT      1   4.17000000e-01 1.00800           0
      656 WATR 43   HOH  HT      1   4.17000000e-01 1.00800           0
-     657 WATR 43   HOH  HT      1   4.17000000e-01 1.00800           0
-     658 WATR 44   HOH  OT     70  -8.34000000e-01 15.9994           0
+     657 WATR 44   HOH  OT     70  -8.34000000e-01 15.9994           0
+     658 WATR 44   HOH  HT      1   4.17000000e-01 1.00800           0
      659 WATR 44   HOH  HT      1   4.17000000e-01 1.00800           0
-     660 WATR 44   HOH  HT      1   4.17000000e-01 1.00800           0
-     661 WATR 45   HOH  OT     70  -8.34000000e-01 15.9994           0
+     660 WATR 45   HOH  OT     70  -8.34000000e-01 15.9994           0
+     661 WATR 45   HOH  HT      1   4.17000000e-01 1.00800           0
      662 WATR 45   HOH  HT      1   4.17000000e-01 1.00800           0
-     663 WATR 45   HOH  HT      1   4.17000000e-01 1.00800           0
-     664 WATR 46   HOH  OT     70  -8.34000000e-01 15.9994           0
+     663 WATR 46   HOH  OT     70  -8.34000000e-01 15.9994           0
+     664 WATR 46   HOH  HT      1   4.17000000e-01 1.00800           0
      665 WATR 46   HOH  HT      1   4.17000000e-01 1.00800           0
-     666 WATR 46   HOH  HT      1   4.17000000e-01 1.00800           0
-     667 WATR 47   HOH  OT     70  -8.34000000e-01 15.9994           0
+     666 WATR 47   HOH  OT     70  -8.34000000e-01 15.9994           0
+     667 WATR 47   HOH  HT      1   4.17000000e-01 1.00800           0
      668 WATR 47   HOH  HT      1   4.17000000e-01 1.00800           0
-     669 WATR 47   HOH  HT      1   4.17000000e-01 1.00800           0
-     670 WATR 48   HOH  OT     70  -8.34000000e-01 15.9994           0
+     669 WATR 48   HOH  OT     70  -8.34000000e-01 15.9994           0
+     670 WATR 48   HOH  HT      1   4.17000000e-01 1.00800           0
      671 WATR 48   HOH  HT      1   4.17000000e-01 1.00800           0
-     672 WATR 48   HOH  HT      1   4.17000000e-01 1.00800           0
-     673 WATR 49   HOH  OT     70  -8.34000000e-01 15.9994           0
+     672 WATR 49   HOH  OT     70  -8.34000000e-01 15.9994           0
+     673 WATR 49   HOH  HT      1   4.17000000e-01 1.00800           0
      674 WATR 49   HOH  HT      1   4.17000000e-01 1.00800           0
-     675 WATR 49   HOH  HT      1   4.17000000e-01 1.00800           0
-     676 WATR 50   HOH  OT     70  -8.34000000e-01 15.9994           0
+     675 WATR 50   HOH  OT     70  -8.34000000e-01 15.9994           0
+     676 WATR 50   HOH  HT      1   4.17000000e-01 1.00800           0
      677 WATR 50   HOH  HT      1   4.17000000e-01 1.00800           0
-     678 WATR 50   HOH  HT      1   4.17000000e-01 1.00800           0
-     679 WATR 51   HOH  OT     70  -8.34000000e-01 15.9994           0
+     678 WATR 51   HOH  OT     70  -8.34000000e-01 15.9994           0
+     679 WATR 51   HOH  HT      1   4.17000000e-01 1.00800           0
      680 WATR 51   HOH  HT      1   4.17000000e-01 1.00800           0
-     681 WATR 51   HOH  HT      1   4.17000000e-01 1.00800           0
-     682 WATR 52   HOH  OT     70  -8.34000000e-01 15.9994           0
+     681 WATR 52   HOH  OT     70  -8.34000000e-01 15.9994           0
+     682 WATR 52   HOH  HT      1   4.17000000e-01 1.00800           0
      683 WATR 52   HOH  HT      1   4.17000000e-01 1.00800           0
-     684 WATR 52   HOH  HT      1   4.17000000e-01 1.00800           0
-     685 WATR 53   HOH  OT     70  -8.34000000e-01 15.9994           0
+     684 WATR 53   HOH  OT     70  -8.34000000e-01 15.9994           0
+     685 WATR 53   HOH  HT      1   4.17000000e-01 1.00800           0
      686 WATR 53   HOH  HT      1   4.17000000e-01 1.00800           0
-     687 WATR 53   HOH  HT      1   4.17000000e-01 1.00800           0
-     688 WATR 54   HOH  OT     70  -8.34000000e-01 15.9994           0
+     687 WATR 54   HOH  OT     70  -8.34000000e-01 15.9994           0
+     688 WATR 54   HOH  HT      1   4.17000000e-01 1.00800           0
      689 WATR 54   HOH  HT      1   4.17000000e-01 1.00800           0
-     690 WATR 54   HOH  HT      1   4.17000000e-01 1.00800           0
-     691 WATR 55   HOH  OT     70  -8.34000000e-01 15.9994           0
+     690 WATR 55   HOH  OT     70  -8.34000000e-01 15.9994           0
+     691 WATR 55   HOH  HT      1   4.17000000e-01 1.00800           0
      692 WATR 55   HOH  HT      1   4.17000000e-01 1.00800           0
-     693 WATR 55   HOH  HT      1   4.17000000e-01 1.00800           0
+     693 SALT 1    ION  SOD    90   1.00000000e+00 22.9897           0
      694 WATR 56   HOH  OT     70  -8.34000000e-01 15.9994           0
      695 WATR 56   HOH  HT      1   4.17000000e-01 1.00800           0
      696 WATR 56   HOH  HT      1   4.17000000e-01 1.00800           0
@@ -818,40 +818,40 @@ PSF
      811 WATR 95   HOH  OT     70  -8.34000000e-01 15.9994           0
      812 WATR 95   HOH  HT      1   4.17000000e-01 1.00800           0
      813 WATR 95   HOH  HT      1   4.17000000e-01 1.00800           0
-     814 WATR 96   HOH  OT     70  -8.34000000e-01 15.9994           0
-     815 WATR 96   HOH  HT      1   4.17000000e-01 1.00800           0
+     814 SALT 2    ION  SOD    90   1.00000000e+00 22.9897           0
+     815 WATR 96   HOH  OT     70  -8.34000000e-01 15.9994           0
      816 WATR 96   HOH  HT      1   4.17000000e-01 1.00800           0
-     817 WATR 97   HOH  OT     70  -8.34000000e-01 15.9994           0
-     818 WATR 97   HOH  HT      1   4.17000000e-01 1.00800           0
+     817 WATR 96   HOH  HT      1   4.17000000e-01 1.00800           0
+     818 WATR 97   HOH  OT     70  -8.34000000e-01 15.9994           0
      819 WATR 97   HOH  HT      1   4.17000000e-01 1.00800           0
-     820 WATR 98   HOH  OT     70  -8.34000000e-01 15.9994           0
-     821 WATR 98   HOH  HT      1   4.17000000e-01 1.00800           0
+     820 WATR 97   HOH  HT      1   4.17000000e-01 1.00800           0
+     821 WATR 98   HOH  OT     70  -8.34000000e-01 15.9994           0
      822 WATR 98   HOH  HT      1   4.17000000e-01 1.00800           0
-     823 WATR 99   HOH  OT     70  -8.34000000e-01 15.9994           0
-     824 WATR 99   HOH  HT      1   4.17000000e-01 1.00800           0
+     823 WATR 98   HOH  HT      1   4.17000000e-01 1.00800           0
+     824 WATR 99   HOH  OT     70  -8.34000000e-01 15.9994           0
      825 WATR 99   HOH  HT      1   4.17000000e-01 1.00800           0
-     826 WATR 100  HOH  OT     70  -8.34000000e-01 15.9994           0
-     827 WATR 100  HOH  HT      1   4.17000000e-01 1.00800           0
+     826 WATR 99   HOH  HT      1   4.17000000e-01 1.00800           0
+     827 WATR 100  HOH  OT     70  -8.34000000e-01 15.9994           0
      828 WATR 100  HOH  HT      1   4.17000000e-01 1.00800           0
-     829 WATR 101  HOH  OT     70  -8.34000000e-01 15.9994           0
-     830 WATR 101  HOH  HT      1   4.17000000e-01 1.00800           0
+     829 WATR 100  HOH  HT      1   4.17000000e-01 1.00800           0
+     830 WATR 101  HOH  OT     70  -8.34000000e-01 15.9994           0
      831 WATR 101  HOH  HT      1   4.17000000e-01 1.00800           0
-     832 WATR 102  HOH  OT     70  -8.34000000e-01 15.9994           0
-     833 WATR 102  HOH  HT      1   4.17000000e-01 1.00800           0
+     832 WATR 101  HOH  HT      1   4.17000000e-01 1.00800           0
+     833 WATR 102  HOH  OT     70  -8.34000000e-01 15.9994           0
      834 WATR 102  HOH  HT      1   4.17000000e-01 1.00800           0
-     835 WATR 103  HOH  OT     70  -8.34000000e-01 15.9994           0
-     836 WATR 103  HOH  HT      1   4.17000000e-01 1.00800           0
+     835 WATR 102  HOH  HT      1   4.17000000e-01 1.00800           0
+     836 WATR 103  HOH  OT     70  -8.34000000e-01 15.9994           0
      837 WATR 103  HOH  HT      1   4.17000000e-01 1.00800           0
-     838 WATR 104  HOH  OT     70  -8.34000000e-01 15.9994           0
-     839 WATR 104  HOH  HT      1   4.17000000e-01 1.00800           0
+     838 WATR 103  HOH  HT      1   4.17000000e-01 1.00800           0
+     839 WATR 104  HOH  OT     70  -8.34000000e-01 15.9994           0
      840 WATR 104  HOH  HT      1   4.17000000e-01 1.00800           0
-     841 WATR 105  HOH  OT     70  -8.34000000e-01 15.9994           0
-     842 WATR 105  HOH  HT      1   4.17000000e-01 1.00800           0
+     841 WATR 104  HOH  HT      1   4.17000000e-01 1.00800           0
+     842 WATR 105  HOH  OT     70  -8.34000000e-01 15.9994           0
      843 WATR 105  HOH  HT      1   4.17000000e-01 1.00800           0
-     844 WATR 106  HOH  OT     70  -8.34000000e-01 15.9994           0
-     845 WATR 106  HOH  HT      1   4.17000000e-01 1.00800           0
+     844 WATR 105  HOH  HT      1   4.17000000e-01 1.00800           0
+     845 WATR 106  HOH  OT     70  -8.34000000e-01 15.9994           0
      846 WATR 106  HOH  HT      1   4.17000000e-01 1.00800           0
-     847 SALT 2    ION  SOD    90   1.00000000e+00 22.9897           0
+     847 WATR 106  HOH  HT      1   4.17000000e-01 1.00800           0
      848 WATR 107  HOH  OT     70  -8.34000000e-01 15.9994           0
      849 WATR 107  HOH  HT      1   4.17000000e-01 1.00800           0
      850 WATR 107  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -864,10 +864,10 @@ PSF
      857 WATR 110  HOH  OT     70  -8.34000000e-01 15.9994           0
      858 WATR 110  HOH  HT      1   4.17000000e-01 1.00800           0
      859 WATR 110  HOH  HT      1   4.17000000e-01 1.00800           0
-     860 SALT 3    ION  SOD    90   1.00000000e+00 22.9897           0
-     861 WATR 111  HOH  OT     70  -8.34000000e-01 15.9994           0
+     860 WATR 111  HOH  OT     70  -8.34000000e-01 15.9994           0
+     861 WATR 111  HOH  HT      1   4.17000000e-01 1.00800           0
      862 WATR 111  HOH  HT      1   4.17000000e-01 1.00800           0
-     863 WATR 111  HOH  HT      1   4.17000000e-01 1.00800           0
+     863 SALT 3    ION  SOD    90   1.00000000e+00 22.9897           0
      864 WATR 112  HOH  OT     70  -8.34000000e-01 15.9994           0
      865 WATR 112  HOH  HT      1   4.17000000e-01 1.00800           0
      866 WATR 112  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -907,95 +907,95 @@ PSF
      900 WATR 124  HOH  OT     70  -8.34000000e-01 15.9994           0
      901 WATR 124  HOH  HT      1   4.17000000e-01 1.00800           0
      902 WATR 124  HOH  HT      1   4.17000000e-01 1.00800           0
-     903 SALT 4    ION  SOD    90   1.00000000e+00 22.9897           0
-     904 WATR 125  HOH  OT     70  -8.34000000e-01 15.9994           0
+     903 WATR 125  HOH  OT     70  -8.34000000e-01 15.9994           0
+     904 WATR 125  HOH  HT      1   4.17000000e-01 1.00800           0
      905 WATR 125  HOH  HT      1   4.17000000e-01 1.00800           0
-     906 WATR 125  HOH  HT      1   4.17000000e-01 1.00800           0
-     907 WATR 126  HOH  OT     70  -8.34000000e-01 15.9994           0
+     906 WATR 126  HOH  OT     70  -8.34000000e-01 15.9994           0
+     907 WATR 126  HOH  HT      1   4.17000000e-01 1.00800           0
      908 WATR 126  HOH  HT      1   4.17000000e-01 1.00800           0
-     909 WATR 126  HOH  HT      1   4.17000000e-01 1.00800           0
-     910 WATR 127  HOH  OT     70  -8.34000000e-01 15.9994           0
+     909 WATR 127  HOH  OT     70  -8.34000000e-01 15.9994           0
+     910 WATR 127  HOH  HT      1   4.17000000e-01 1.00800           0
      911 WATR 127  HOH  HT      1   4.17000000e-01 1.00800           0
-     912 WATR 127  HOH  HT      1   4.17000000e-01 1.00800           0
-     913 WATR 128  HOH  OT     70  -8.34000000e-01 15.9994           0
+     912 WATR 128  HOH  OT     70  -8.34000000e-01 15.9994           0
+     913 WATR 128  HOH  HT      1   4.17000000e-01 1.00800           0
      914 WATR 128  HOH  HT      1   4.17000000e-01 1.00800           0
-     915 WATR 128  HOH  HT      1   4.17000000e-01 1.00800           0
-     916 WATR 129  HOH  OT     70  -8.34000000e-01 15.9994           0
+     915 WATR 129  HOH  OT     70  -8.34000000e-01 15.9994           0
+     916 WATR 129  HOH  HT      1   4.17000000e-01 1.00800           0
      917 WATR 129  HOH  HT      1   4.17000000e-01 1.00800           0
-     918 WATR 129  HOH  HT      1   4.17000000e-01 1.00800           0
-     919 WATR 130  HOH  OT     70  -8.34000000e-01 15.9994           0
+     918 WATR 130  HOH  OT     70  -8.34000000e-01 15.9994           0
+     919 WATR 130  HOH  HT      1   4.17000000e-01 1.00800           0
      920 WATR 130  HOH  HT      1   4.17000000e-01 1.00800           0
-     921 WATR 130  HOH  HT      1   4.17000000e-01 1.00800           0
-     922 WATR 131  HOH  OT     70  -8.34000000e-01 15.9994           0
+     921 WATR 131  HOH  OT     70  -8.34000000e-01 15.9994           0
+     922 WATR 131  HOH  HT      1   4.17000000e-01 1.00800           0
      923 WATR 131  HOH  HT      1   4.17000000e-01 1.00800           0
-     924 WATR 131  HOH  HT      1   4.17000000e-01 1.00800           0
-     925 WATR 132  HOH  OT     70  -8.34000000e-01 15.9994           0
+     924 WATR 132  HOH  OT     70  -8.34000000e-01 15.9994           0
+     925 WATR 132  HOH  HT      1   4.17000000e-01 1.00800           0
      926 WATR 132  HOH  HT      1   4.17000000e-01 1.00800           0
-     927 WATR 132  HOH  HT      1   4.17000000e-01 1.00800           0
-     928 WATR 133  HOH  OT     70  -8.34000000e-01 15.9994           0
+     927 WATR 133  HOH  OT     70  -8.34000000e-01 15.9994           0
+     928 WATR 133  HOH  HT      1   4.17000000e-01 1.00800           0
      929 WATR 133  HOH  HT      1   4.17000000e-01 1.00800           0
-     930 WATR 133  HOH  HT      1   4.17000000e-01 1.00800           0
-     931 WATR 134  HOH  OT     70  -8.34000000e-01 15.9994           0
+     930 WATR 134  HOH  OT     70  -8.34000000e-01 15.9994           0
+     931 WATR 134  HOH  HT      1   4.17000000e-01 1.00800           0
      932 WATR 134  HOH  HT      1   4.17000000e-01 1.00800           0
-     933 WATR 134  HOH  HT      1   4.17000000e-01 1.00800           0
-     934 WATR 135  HOH  OT     70  -8.34000000e-01 15.9994           0
+     933 WATR 135  HOH  OT     70  -8.34000000e-01 15.9994           0
+     934 WATR 135  HOH  HT      1   4.17000000e-01 1.00800           0
      935 WATR 135  HOH  HT      1   4.17000000e-01 1.00800           0
-     936 WATR 135  HOH  HT      1   4.17000000e-01 1.00800           0
-     937 WATR 136  HOH  OT     70  -8.34000000e-01 15.9994           0
+     936 WATR 136  HOH  OT     70  -8.34000000e-01 15.9994           0
+     937 WATR 136  HOH  HT      1   4.17000000e-01 1.00800           0
      938 WATR 136  HOH  HT      1   4.17000000e-01 1.00800           0
-     939 WATR 136  HOH  HT      1   4.17000000e-01 1.00800           0
-     940 WATR 137  HOH  OT     70  -8.34000000e-01 15.9994           0
+     939 WATR 137  HOH  OT     70  -8.34000000e-01 15.9994           0
+     940 WATR 137  HOH  HT      1   4.17000000e-01 1.00800           0
      941 WATR 137  HOH  HT      1   4.17000000e-01 1.00800           0
-     942 WATR 137  HOH  HT      1   4.17000000e-01 1.00800           0
-     943 WATR 138  HOH  OT     70  -8.34000000e-01 15.9994           0
+     942 WATR 138  HOH  OT     70  -8.34000000e-01 15.9994           0
+     943 WATR 138  HOH  HT      1   4.17000000e-01 1.00800           0
      944 WATR 138  HOH  HT      1   4.17000000e-01 1.00800           0
-     945 WATR 138  HOH  HT      1   4.17000000e-01 1.00800           0
-     946 WATR 139  HOH  OT     70  -8.34000000e-01 15.9994           0
+     945 WATR 139  HOH  OT     70  -8.34000000e-01 15.9994           0
+     946 WATR 139  HOH  HT      1   4.17000000e-01 1.00800           0
      947 WATR 139  HOH  HT      1   4.17000000e-01 1.00800           0
-     948 WATR 139  HOH  HT      1   4.17000000e-01 1.00800           0
-     949 WATR 140  HOH  OT     70  -8.34000000e-01 15.9994           0
+     948 WATR 140  HOH  OT     70  -8.34000000e-01 15.9994           0
+     949 WATR 140  HOH  HT      1   4.17000000e-01 1.00800           0
      950 WATR 140  HOH  HT      1   4.17000000e-01 1.00800           0
-     951 WATR 140  HOH  HT      1   4.17000000e-01 1.00800           0
-     952 WATR 141  HOH  OT     70  -8.34000000e-01 15.9994           0
+     951 WATR 141  HOH  OT     70  -8.34000000e-01 15.9994           0
+     952 WATR 141  HOH  HT      1   4.17000000e-01 1.00800           0
      953 WATR 141  HOH  HT      1   4.17000000e-01 1.00800           0
-     954 WATR 141  HOH  HT      1   4.17000000e-01 1.00800           0
-     955 WATR 142  HOH  OT     70  -8.34000000e-01 15.9994           0
+     954 WATR 142  HOH  OT     70  -8.34000000e-01 15.9994           0
+     955 WATR 142  HOH  HT      1   4.17000000e-01 1.00800           0
      956 WATR 142  HOH  HT      1   4.17000000e-01 1.00800           0
-     957 WATR 142  HOH  HT      1   4.17000000e-01 1.00800           0
-     958 SALT 5    ION  SOD    90   1.00000000e+00 22.9897           0
-     959 WATR 143  HOH  OT     70  -8.34000000e-01 15.9994           0
-     960 WATR 143  HOH  HT      1   4.17000000e-01 1.00800           0
-     961 WATR 143  HOH  HT      1   4.17000000e-01 1.00800           0
-     962 WATR 144  HOH  OT     70  -8.34000000e-01 15.9994           0
-     963 WATR 144  HOH  HT      1   4.17000000e-01 1.00800           0
-     964 WATR 144  HOH  HT      1   4.17000000e-01 1.00800           0
-     965 WATR 145  HOH  OT     70  -8.34000000e-01 15.9994           0
-     966 WATR 145  HOH  HT      1   4.17000000e-01 1.00800           0
-     967 WATR 145  HOH  HT      1   4.17000000e-01 1.00800           0
-     968 WATR 146  HOH  OT     70  -8.34000000e-01 15.9994           0
-     969 WATR 146  HOH  HT      1   4.17000000e-01 1.00800           0
-     970 WATR 146  HOH  HT      1   4.17000000e-01 1.00800           0
-     971 WATR 147  HOH  OT     70  -8.34000000e-01 15.9994           0
-     972 WATR 147  HOH  HT      1   4.17000000e-01 1.00800           0
-     973 WATR 147  HOH  HT      1   4.17000000e-01 1.00800           0
-     974 WATR 148  HOH  OT     70  -8.34000000e-01 15.9994           0
-     975 WATR 148  HOH  HT      1   4.17000000e-01 1.00800           0
-     976 WATR 148  HOH  HT      1   4.17000000e-01 1.00800           0
-     977 WATR 149  HOH  OT     70  -8.34000000e-01 15.9994           0
-     978 WATR 149  HOH  HT      1   4.17000000e-01 1.00800           0
-     979 WATR 149  HOH  HT      1   4.17000000e-01 1.00800           0
-     980 WATR 150  HOH  OT     70  -8.34000000e-01 15.9994           0
-     981 WATR 150  HOH  HT      1   4.17000000e-01 1.00800           0
-     982 WATR 150  HOH  HT      1   4.17000000e-01 1.00800           0
-     983 WATR 151  HOH  OT     70  -8.34000000e-01 15.9994           0
-     984 WATR 151  HOH  HT      1   4.17000000e-01 1.00800           0
-     985 WATR 151  HOH  HT      1   4.17000000e-01 1.00800           0
-     986 WATR 152  HOH  OT     70  -8.34000000e-01 15.9994           0
+     957 WATR 143  HOH  OT     70  -8.34000000e-01 15.9994           0
+     958 WATR 143  HOH  HT      1   4.17000000e-01 1.00800           0
+     959 WATR 143  HOH  HT      1   4.17000000e-01 1.00800           0
+     960 WATR 144  HOH  OT     70  -8.34000000e-01 15.9994           0
+     961 WATR 144  HOH  HT      1   4.17000000e-01 1.00800           0
+     962 WATR 144  HOH  HT      1   4.17000000e-01 1.00800           0
+     963 WATR 145  HOH  OT     70  -8.34000000e-01 15.9994           0
+     964 WATR 145  HOH  HT      1   4.17000000e-01 1.00800           0
+     965 WATR 145  HOH  HT      1   4.17000000e-01 1.00800           0
+     966 WATR 146  HOH  OT     70  -8.34000000e-01 15.9994           0
+     967 WATR 146  HOH  HT      1   4.17000000e-01 1.00800           0
+     968 WATR 146  HOH  HT      1   4.17000000e-01 1.00800           0
+     969 WATR 147  HOH  OT     70  -8.34000000e-01 15.9994           0
+     970 WATR 147  HOH  HT      1   4.17000000e-01 1.00800           0
+     971 WATR 147  HOH  HT      1   4.17000000e-01 1.00800           0
+     972 WATR 148  HOH  OT     70  -8.34000000e-01 15.9994           0
+     973 WATR 148  HOH  HT      1   4.17000000e-01 1.00800           0
+     974 WATR 148  HOH  HT      1   4.17000000e-01 1.00800           0
+     975 WATR 149  HOH  OT     70  -8.34000000e-01 15.9994           0
+     976 WATR 149  HOH  HT      1   4.17000000e-01 1.00800           0
+     977 WATR 149  HOH  HT      1   4.17000000e-01 1.00800           0
+     978 WATR 150  HOH  OT     70  -8.34000000e-01 15.9994           0
+     979 WATR 150  HOH  HT      1   4.17000000e-01 1.00800           0
+     980 WATR 150  HOH  HT      1   4.17000000e-01 1.00800           0
+     981 WATR 151  HOH  OT     70  -8.34000000e-01 15.9994           0
+     982 WATR 151  HOH  HT      1   4.17000000e-01 1.00800           0
+     983 WATR 151  HOH  HT      1   4.17000000e-01 1.00800           0
+     984 SALT 4    ION  SOD    90   1.00000000e+00 22.9897           0
+     985 WATR 152  HOH  OT     70  -8.34000000e-01 15.9994           0
+     986 WATR 152  HOH  HT      1   4.17000000e-01 1.00800           0
      987 WATR 152  HOH  HT      1   4.17000000e-01 1.00800           0
-     988 WATR 152  HOH  HT      1   4.17000000e-01 1.00800           0
-     989 WATR 153  HOH  OT     70  -8.34000000e-01 15.9994           0
+     988 WATR 153  HOH  OT     70  -8.34000000e-01 15.9994           0
+     989 WATR 153  HOH  HT      1   4.17000000e-01 1.00800           0
      990 WATR 153  HOH  HT      1   4.17000000e-01 1.00800           0
-     991 WATR 153  HOH  HT      1   4.17000000e-01 1.00800           0
+     991 SALT 5    ION  SOD    90   1.00000000e+00 22.9897           0
      992 WATR 154  HOH  OT     70  -8.34000000e-01 15.9994           0
      993 WATR 154  HOH  HT      1   4.17000000e-01 1.00800           0
      994 WATR 154  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -1041,64 +1041,64 @@ PSF
     1034 WATR 168  HOH  OT     70  -8.34000000e-01 15.9994           0
     1035 WATR 168  HOH  HT      1   4.17000000e-01 1.00800           0
     1036 WATR 168  HOH  HT      1   4.17000000e-01 1.00800           0
-    1037 SALT 6    ION  SOD    90   1.00000000e+00 22.9897           0
-    1038 WATR 169  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1037 WATR 169  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1038 WATR 169  HOH  HT      1   4.17000000e-01 1.00800           0
     1039 WATR 169  HOH  HT      1   4.17000000e-01 1.00800           0
-    1040 WATR 169  HOH  HT      1   4.17000000e-01 1.00800           0
-    1041 WATR 170  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1040 WATR 170  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1041 WATR 170  HOH  HT      1   4.17000000e-01 1.00800           0
     1042 WATR 170  HOH  HT      1   4.17000000e-01 1.00800           0
-    1043 WATR 170  HOH  HT      1   4.17000000e-01 1.00800           0
-    1044 WATR 171  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1043 WATR 171  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1044 WATR 171  HOH  HT      1   4.17000000e-01 1.00800           0
     1045 WATR 171  HOH  HT      1   4.17000000e-01 1.00800           0
-    1046 WATR 171  HOH  HT      1   4.17000000e-01 1.00800           0
-    1047 WATR 172  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1046 WATR 172  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1047 WATR 172  HOH  HT      1   4.17000000e-01 1.00800           0
     1048 WATR 172  HOH  HT      1   4.17000000e-01 1.00800           0
-    1049 WATR 172  HOH  HT      1   4.17000000e-01 1.00800           0
-    1050 WATR 173  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1049 WATR 173  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1050 WATR 173  HOH  HT      1   4.17000000e-01 1.00800           0
     1051 WATR 173  HOH  HT      1   4.17000000e-01 1.00800           0
-    1052 WATR 173  HOH  HT      1   4.17000000e-01 1.00800           0
-    1053 WATR 174  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1052 WATR 174  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1053 WATR 174  HOH  HT      1   4.17000000e-01 1.00800           0
     1054 WATR 174  HOH  HT      1   4.17000000e-01 1.00800           0
-    1055 WATR 174  HOH  HT      1   4.17000000e-01 1.00800           0
-    1056 WATR 175  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1055 WATR 175  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1056 WATR 175  HOH  HT      1   4.17000000e-01 1.00800           0
     1057 WATR 175  HOH  HT      1   4.17000000e-01 1.00800           0
-    1058 WATR 175  HOH  HT      1   4.17000000e-01 1.00800           0
-    1059 WATR 176  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1058 WATR 176  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1059 WATR 176  HOH  HT      1   4.17000000e-01 1.00800           0
     1060 WATR 176  HOH  HT      1   4.17000000e-01 1.00800           0
-    1061 WATR 176  HOH  HT      1   4.17000000e-01 1.00800           0
-    1062 WATR 177  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1061 WATR 177  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1062 WATR 177  HOH  HT      1   4.17000000e-01 1.00800           0
     1063 WATR 177  HOH  HT      1   4.17000000e-01 1.00800           0
-    1064 WATR 177  HOH  HT      1   4.17000000e-01 1.00800           0
-    1065 WATR 178  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1064 WATR 178  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1065 WATR 178  HOH  HT      1   4.17000000e-01 1.00800           0
     1066 WATR 178  HOH  HT      1   4.17000000e-01 1.00800           0
-    1067 WATR 178  HOH  HT      1   4.17000000e-01 1.00800           0
-    1068 WATR 179  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1067 WATR 179  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1068 WATR 179  HOH  HT      1   4.17000000e-01 1.00800           0
     1069 WATR 179  HOH  HT      1   4.17000000e-01 1.00800           0
-    1070 WATR 179  HOH  HT      1   4.17000000e-01 1.00800           0
-    1071 WATR 180  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1070 WATR 180  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1071 WATR 180  HOH  HT      1   4.17000000e-01 1.00800           0
     1072 WATR 180  HOH  HT      1   4.17000000e-01 1.00800           0
-    1073 WATR 180  HOH  HT      1   4.17000000e-01 1.00800           0
-    1074 WATR 181  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1073 WATR 181  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1074 WATR 181  HOH  HT      1   4.17000000e-01 1.00800           0
     1075 WATR 181  HOH  HT      1   4.17000000e-01 1.00800           0
-    1076 WATR 181  HOH  HT      1   4.17000000e-01 1.00800           0
-    1077 WATR 182  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1076 WATR 182  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1077 WATR 182  HOH  HT      1   4.17000000e-01 1.00800           0
     1078 WATR 182  HOH  HT      1   4.17000000e-01 1.00800           0
-    1079 WATR 182  HOH  HT      1   4.17000000e-01 1.00800           0
-    1080 WATR 183  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1079 WATR 183  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1080 WATR 183  HOH  HT      1   4.17000000e-01 1.00800           0
     1081 WATR 183  HOH  HT      1   4.17000000e-01 1.00800           0
-    1082 WATR 183  HOH  HT      1   4.17000000e-01 1.00800           0
-    1083 WATR 184  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1082 WATR 184  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1083 WATR 184  HOH  HT      1   4.17000000e-01 1.00800           0
     1084 WATR 184  HOH  HT      1   4.17000000e-01 1.00800           0
-    1085 WATR 184  HOH  HT      1   4.17000000e-01 1.00800           0
-    1086 WATR 185  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1085 WATR 185  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1086 WATR 185  HOH  HT      1   4.17000000e-01 1.00800           0
     1087 WATR 185  HOH  HT      1   4.17000000e-01 1.00800           0
-    1088 WATR 185  HOH  HT      1   4.17000000e-01 1.00800           0
-    1089 WATR 186  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1088 WATR 186  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1089 WATR 186  HOH  HT      1   4.17000000e-01 1.00800           0
     1090 WATR 186  HOH  HT      1   4.17000000e-01 1.00800           0
-    1091 WATR 186  HOH  HT      1   4.17000000e-01 1.00800           0
-    1092 WATR 187  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1091 WATR 187  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1092 WATR 187  HOH  HT      1   4.17000000e-01 1.00800           0
     1093 WATR 187  HOH  HT      1   4.17000000e-01 1.00800           0
-    1094 WATR 187  HOH  HT      1   4.17000000e-01 1.00800           0
+    1094 SALT 6    ION  SOD    90   1.00000000e+00 22.9897           0
     1095 WATR 188  HOH  OT     70  -8.34000000e-01 15.9994           0
     1096 WATR 188  HOH  HT      1   4.17000000e-01 1.00800           0
     1097 WATR 188  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -1129,468 +1129,468 @@ PSF
     1122 WATR 197  HOH  OT     70  -8.34000000e-01 15.9994           0
     1123 WATR 197  HOH  HT      1   4.17000000e-01 1.00800           0
     1124 WATR 197  HOH  HT      1   4.17000000e-01 1.00800           0
-    1125 WATR 198  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1126 WATR 198  HOH  HT      1   4.17000000e-01 1.00800           0
+    1125 SALT 7    ION  SOD    90   1.00000000e+00 22.9897           0
+    1126 WATR 198  HOH  OT     70  -8.34000000e-01 15.9994           0
     1127 WATR 198  HOH  HT      1   4.17000000e-01 1.00800           0
-    1128 WATR 199  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1129 WATR 199  HOH  HT      1   4.17000000e-01 1.00800           0
+    1128 WATR 198  HOH  HT      1   4.17000000e-01 1.00800           0
+    1129 WATR 199  HOH  OT     70  -8.34000000e-01 15.9994           0
     1130 WATR 199  HOH  HT      1   4.17000000e-01 1.00800           0
-    1131 WATR 200  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1132 WATR 200  HOH  HT      1   4.17000000e-01 1.00800           0
+    1131 WATR 199  HOH  HT      1   4.17000000e-01 1.00800           0
+    1132 WATR 200  HOH  OT     70  -8.34000000e-01 15.9994           0
     1133 WATR 200  HOH  HT      1   4.17000000e-01 1.00800           0
-    1134 WATR 201  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1135 WATR 201  HOH  HT      1   4.17000000e-01 1.00800           0
+    1134 WATR 200  HOH  HT      1   4.17000000e-01 1.00800           0
+    1135 WATR 201  HOH  OT     70  -8.34000000e-01 15.9994           0
     1136 WATR 201  HOH  HT      1   4.17000000e-01 1.00800           0
-    1137 WATR 202  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1138 WATR 202  HOH  HT      1   4.17000000e-01 1.00800           0
+    1137 WATR 201  HOH  HT      1   4.17000000e-01 1.00800           0
+    1138 WATR 202  HOH  OT     70  -8.34000000e-01 15.9994           0
     1139 WATR 202  HOH  HT      1   4.17000000e-01 1.00800           0
-    1140 WATR 203  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1141 WATR 203  HOH  HT      1   4.17000000e-01 1.00800           0
+    1140 WATR 202  HOH  HT      1   4.17000000e-01 1.00800           0
+    1141 WATR 203  HOH  OT     70  -8.34000000e-01 15.9994           0
     1142 WATR 203  HOH  HT      1   4.17000000e-01 1.00800           0
-    1143 WATR 204  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1144 WATR 204  HOH  HT      1   4.17000000e-01 1.00800           0
+    1143 WATR 203  HOH  HT      1   4.17000000e-01 1.00800           0
+    1144 WATR 204  HOH  OT     70  -8.34000000e-01 15.9994           0
     1145 WATR 204  HOH  HT      1   4.17000000e-01 1.00800           0
-    1146 WATR 205  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1147 WATR 205  HOH  HT      1   4.17000000e-01 1.00800           0
+    1146 WATR 204  HOH  HT      1   4.17000000e-01 1.00800           0
+    1147 WATR 205  HOH  OT     70  -8.34000000e-01 15.9994           0
     1148 WATR 205  HOH  HT      1   4.17000000e-01 1.00800           0
-    1149 WATR 206  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1150 WATR 206  HOH  HT      1   4.17000000e-01 1.00800           0
+    1149 WATR 205  HOH  HT      1   4.17000000e-01 1.00800           0
+    1150 WATR 206  HOH  OT     70  -8.34000000e-01 15.9994           0
     1151 WATR 206  HOH  HT      1   4.17000000e-01 1.00800           0
-    1152 WATR 207  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1153 WATR 207  HOH  HT      1   4.17000000e-01 1.00800           0
+    1152 WATR 206  HOH  HT      1   4.17000000e-01 1.00800           0
+    1153 WATR 207  HOH  OT     70  -8.34000000e-01 15.9994           0
     1154 WATR 207  HOH  HT      1   4.17000000e-01 1.00800           0
-    1155 WATR 208  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1156 WATR 208  HOH  HT      1   4.17000000e-01 1.00800           0
+    1155 WATR 207  HOH  HT      1   4.17000000e-01 1.00800           0
+    1156 WATR 208  HOH  OT     70  -8.34000000e-01 15.9994           0
     1157 WATR 208  HOH  HT      1   4.17000000e-01 1.00800           0
-    1158 WATR 209  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1159 WATR 209  HOH  HT      1   4.17000000e-01 1.00800           0
+    1158 WATR 208  HOH  HT      1   4.17000000e-01 1.00800           0
+    1159 WATR 209  HOH  OT     70  -8.34000000e-01 15.9994           0
     1160 WATR 209  HOH  HT      1   4.17000000e-01 1.00800           0
-    1161 WATR 210  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1162 WATR 210  HOH  HT      1   4.17000000e-01 1.00800           0
+    1161 WATR 209  HOH  HT      1   4.17000000e-01 1.00800           0
+    1162 WATR 210  HOH  OT     70  -8.34000000e-01 15.9994           0
     1163 WATR 210  HOH  HT      1   4.17000000e-01 1.00800           0
-    1164 WATR 211  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1165 WATR 211  HOH  HT      1   4.17000000e-01 1.00800           0
+    1164 WATR 210  HOH  HT      1   4.17000000e-01 1.00800           0
+    1165 WATR 211  HOH  OT     70  -8.34000000e-01 15.9994           0
     1166 WATR 211  HOH  HT      1   4.17000000e-01 1.00800           0
-    1167 WATR 212  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1168 WATR 212  HOH  HT      1   4.17000000e-01 1.00800           0
+    1167 WATR 211  HOH  HT      1   4.17000000e-01 1.00800           0
+    1168 WATR 212  HOH  OT     70  -8.34000000e-01 15.9994           0
     1169 WATR 212  HOH  HT      1   4.17000000e-01 1.00800           0
-    1170 WATR 213  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1171 WATR 213  HOH  HT      1   4.17000000e-01 1.00800           0
+    1170 WATR 212  HOH  HT      1   4.17000000e-01 1.00800           0
+    1171 WATR 213  HOH  OT     70  -8.34000000e-01 15.9994           0
     1172 WATR 213  HOH  HT      1   4.17000000e-01 1.00800           0
-    1173 WATR 214  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1174 WATR 214  HOH  HT      1   4.17000000e-01 1.00800           0
+    1173 WATR 213  HOH  HT      1   4.17000000e-01 1.00800           0
+    1174 WATR 214  HOH  OT     70  -8.34000000e-01 15.9994           0
     1175 WATR 214  HOH  HT      1   4.17000000e-01 1.00800           0
-    1176 WATR 215  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1177 WATR 215  HOH  HT      1   4.17000000e-01 1.00800           0
+    1176 WATR 214  HOH  HT      1   4.17000000e-01 1.00800           0
+    1177 WATR 215  HOH  OT     70  -8.34000000e-01 15.9994           0
     1178 WATR 215  HOH  HT      1   4.17000000e-01 1.00800           0
-    1179 WATR 216  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1180 WATR 216  HOH  HT      1   4.17000000e-01 1.00800           0
+    1179 WATR 215  HOH  HT      1   4.17000000e-01 1.00800           0
+    1180 WATR 216  HOH  OT     70  -8.34000000e-01 15.9994           0
     1181 WATR 216  HOH  HT      1   4.17000000e-01 1.00800           0
-    1182 WATR 217  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1183 WATR 217  HOH  HT      1   4.17000000e-01 1.00800           0
+    1182 WATR 216  HOH  HT      1   4.17000000e-01 1.00800           0
+    1183 WATR 217  HOH  OT     70  -8.34000000e-01 15.9994           0
     1184 WATR 217  HOH  HT      1   4.17000000e-01 1.00800           0
-    1185 WATR 218  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1186 WATR 218  HOH  HT      1   4.17000000e-01 1.00800           0
+    1185 WATR 217  HOH  HT      1   4.17000000e-01 1.00800           0
+    1186 WATR 218  HOH  OT     70  -8.34000000e-01 15.9994           0
     1187 WATR 218  HOH  HT      1   4.17000000e-01 1.00800           0
-    1188 WATR 219  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1189 WATR 219  HOH  HT      1   4.17000000e-01 1.00800           0
+    1188 WATR 218  HOH  HT      1   4.17000000e-01 1.00800           0
+    1189 WATR 219  HOH  OT     70  -8.34000000e-01 15.9994           0
     1190 WATR 219  HOH  HT      1   4.17000000e-01 1.00800           0
-    1191 WATR 220  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1192 WATR 220  HOH  HT      1   4.17000000e-01 1.00800           0
+    1191 WATR 219  HOH  HT      1   4.17000000e-01 1.00800           0
+    1192 WATR 220  HOH  OT     70  -8.34000000e-01 15.9994           0
     1193 WATR 220  HOH  HT      1   4.17000000e-01 1.00800           0
-    1194 WATR 221  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1195 WATR 221  HOH  HT      1   4.17000000e-01 1.00800           0
+    1194 WATR 220  HOH  HT      1   4.17000000e-01 1.00800           0
+    1195 WATR 221  HOH  OT     70  -8.34000000e-01 15.9994           0
     1196 WATR 221  HOH  HT      1   4.17000000e-01 1.00800           0
-    1197 WATR 222  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1198 WATR 222  HOH  HT      1   4.17000000e-01 1.00800           0
+    1197 WATR 221  HOH  HT      1   4.17000000e-01 1.00800           0
+    1198 WATR 222  HOH  OT     70  -8.34000000e-01 15.9994           0
     1199 WATR 222  HOH  HT      1   4.17000000e-01 1.00800           0
-    1200 WATR 223  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1201 WATR 223  HOH  HT      1   4.17000000e-01 1.00800           0
+    1200 WATR 222  HOH  HT      1   4.17000000e-01 1.00800           0
+    1201 WATR 223  HOH  OT     70  -8.34000000e-01 15.9994           0
     1202 WATR 223  HOH  HT      1   4.17000000e-01 1.00800           0
-    1203 WATR 224  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1204 WATR 224  HOH  HT      1   4.17000000e-01 1.00800           0
-    1205 WATR 224  HOH  HT      1   4.17000000e-01 1.00800           0
-    1206 WATR 225  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1207 WATR 225  HOH  HT      1   4.17000000e-01 1.00800           0
-    1208 WATR 225  HOH  HT      1   4.17000000e-01 1.00800           0
-    1209 WATR 226  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1210 WATR 226  HOH  HT      1   4.17000000e-01 1.00800           0
-    1211 WATR 226  HOH  HT      1   4.17000000e-01 1.00800           0
-    1212 WATR 227  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1213 WATR 227  HOH  HT      1   4.17000000e-01 1.00800           0
-    1214 WATR 227  HOH  HT      1   4.17000000e-01 1.00800           0
-    1215 WATR 228  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1216 WATR 228  HOH  HT      1   4.17000000e-01 1.00800           0
-    1217 WATR 228  HOH  HT      1   4.17000000e-01 1.00800           0
-    1218 WATR 229  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1219 WATR 229  HOH  HT      1   4.17000000e-01 1.00800           0
-    1220 WATR 229  HOH  HT      1   4.17000000e-01 1.00800           0
-    1221 WATR 230  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1222 WATR 230  HOH  HT      1   4.17000000e-01 1.00800           0
-    1223 WATR 230  HOH  HT      1   4.17000000e-01 1.00800           0
-    1224 WATR 231  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1225 WATR 231  HOH  HT      1   4.17000000e-01 1.00800           0
-    1226 WATR 231  HOH  HT      1   4.17000000e-01 1.00800           0
-    1227 WATR 232  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1228 WATR 232  HOH  HT      1   4.17000000e-01 1.00800           0
-    1229 WATR 232  HOH  HT      1   4.17000000e-01 1.00800           0
-    1230 WATR 233  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1231 WATR 233  HOH  HT      1   4.17000000e-01 1.00800           0
-    1232 WATR 233  HOH  HT      1   4.17000000e-01 1.00800           0
-    1233 WATR 234  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1234 WATR 234  HOH  HT      1   4.17000000e-01 1.00800           0
-    1235 WATR 234  HOH  HT      1   4.17000000e-01 1.00800           0
-    1236 WATR 235  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1237 WATR 235  HOH  HT      1   4.17000000e-01 1.00800           0
-    1238 WATR 235  HOH  HT      1   4.17000000e-01 1.00800           0
-    1239 WATR 236  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1240 WATR 236  HOH  HT      1   4.17000000e-01 1.00800           0
-    1241 WATR 236  HOH  HT      1   4.17000000e-01 1.00800           0
-    1242 WATR 237  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1243 WATR 237  HOH  HT      1   4.17000000e-01 1.00800           0
-    1244 WATR 237  HOH  HT      1   4.17000000e-01 1.00800           0
-    1245 WATR 238  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1246 WATR 238  HOH  HT      1   4.17000000e-01 1.00800           0
-    1247 WATR 238  HOH  HT      1   4.17000000e-01 1.00800           0
-    1248 WATR 239  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1249 WATR 239  HOH  HT      1   4.17000000e-01 1.00800           0
-    1250 WATR 239  HOH  HT      1   4.17000000e-01 1.00800           0
-    1251 WATR 240  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1252 WATR 240  HOH  HT      1   4.17000000e-01 1.00800           0
-    1253 WATR 240  HOH  HT      1   4.17000000e-01 1.00800           0
-    1254 WATR 241  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1255 WATR 241  HOH  HT      1   4.17000000e-01 1.00800           0
-    1256 WATR 241  HOH  HT      1   4.17000000e-01 1.00800           0
-    1257 WATR 242  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1258 WATR 242  HOH  HT      1   4.17000000e-01 1.00800           0
-    1259 WATR 242  HOH  HT      1   4.17000000e-01 1.00800           0
-    1260 SALT 7    ION  SOD    90   1.00000000e+00 22.9897           0
-    1261 WATR 243  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1262 WATR 243  HOH  HT      1   4.17000000e-01 1.00800           0
-    1263 WATR 243  HOH  HT      1   4.17000000e-01 1.00800           0
-    1264 WATR 244  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1265 WATR 244  HOH  HT      1   4.17000000e-01 1.00800           0
-    1266 WATR 244  HOH  HT      1   4.17000000e-01 1.00800           0
-    1267 WATR 245  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1268 WATR 245  HOH  HT      1   4.17000000e-01 1.00800           0
-    1269 WATR 245  HOH  HT      1   4.17000000e-01 1.00800           0
-    1270 WATR 246  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1271 WATR 246  HOH  HT      1   4.17000000e-01 1.00800           0
-    1272 WATR 246  HOH  HT      1   4.17000000e-01 1.00800           0
-    1273 WATR 247  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1274 WATR 247  HOH  HT      1   4.17000000e-01 1.00800           0
-    1275 WATR 247  HOH  HT      1   4.17000000e-01 1.00800           0
-    1276 WATR 248  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1277 WATR 248  HOH  HT      1   4.17000000e-01 1.00800           0
-    1278 WATR 248  HOH  HT      1   4.17000000e-01 1.00800           0
-    1279 WATR 249  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1280 WATR 249  HOH  HT      1   4.17000000e-01 1.00800           0
-    1281 WATR 249  HOH  HT      1   4.17000000e-01 1.00800           0
-    1282 WATR 250  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1283 WATR 250  HOH  HT      1   4.17000000e-01 1.00800           0
-    1284 WATR 250  HOH  HT      1   4.17000000e-01 1.00800           0
-    1285 WATR 251  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1286 WATR 251  HOH  HT      1   4.17000000e-01 1.00800           0
-    1287 WATR 251  HOH  HT      1   4.17000000e-01 1.00800           0
-    1288 WATR 252  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1289 WATR 252  HOH  HT      1   4.17000000e-01 1.00800           0
-    1290 WATR 252  HOH  HT      1   4.17000000e-01 1.00800           0
-    1291 WATR 253  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1292 WATR 253  HOH  HT      1   4.17000000e-01 1.00800           0
-    1293 WATR 253  HOH  HT      1   4.17000000e-01 1.00800           0
-    1294 WATR 254  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1295 WATR 254  HOH  HT      1   4.17000000e-01 1.00800           0
-    1296 WATR 254  HOH  HT      1   4.17000000e-01 1.00800           0
-    1297 WATR 255  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1298 WATR 255  HOH  HT      1   4.17000000e-01 1.00800           0
-    1299 WATR 255  HOH  HT      1   4.17000000e-01 1.00800           0
-    1300 WATR 256  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1301 WATR 256  HOH  HT      1   4.17000000e-01 1.00800           0
-    1302 WATR 256  HOH  HT      1   4.17000000e-01 1.00800           0
-    1303 WATR 257  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1304 WATR 257  HOH  HT      1   4.17000000e-01 1.00800           0
-    1305 WATR 257  HOH  HT      1   4.17000000e-01 1.00800           0
-    1306 WATR 258  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1307 WATR 258  HOH  HT      1   4.17000000e-01 1.00800           0
-    1308 WATR 258  HOH  HT      1   4.17000000e-01 1.00800           0
-    1309 WATR 259  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1310 WATR 259  HOH  HT      1   4.17000000e-01 1.00800           0
-    1311 WATR 259  HOH  HT      1   4.17000000e-01 1.00800           0
-    1312 SALT 8    ION  SOD    90   1.00000000e+00 22.9897           0
-    1313 WATR 260  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1314 WATR 260  HOH  HT      1   4.17000000e-01 1.00800           0
+    1203 WATR 223  HOH  HT      1   4.17000000e-01 1.00800           0
+    1204 SALT 8    ION  SOD    90   1.00000000e+00 22.9897           0
+    1205 WATR 224  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1206 WATR 224  HOH  HT      1   4.17000000e-01 1.00800           0
+    1207 WATR 224  HOH  HT      1   4.17000000e-01 1.00800           0
+    1208 WATR 225  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1209 WATR 225  HOH  HT      1   4.17000000e-01 1.00800           0
+    1210 WATR 225  HOH  HT      1   4.17000000e-01 1.00800           0
+    1211 WATR 226  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1212 WATR 226  HOH  HT      1   4.17000000e-01 1.00800           0
+    1213 WATR 226  HOH  HT      1   4.17000000e-01 1.00800           0
+    1214 WATR 227  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1215 WATR 227  HOH  HT      1   4.17000000e-01 1.00800           0
+    1216 WATR 227  HOH  HT      1   4.17000000e-01 1.00800           0
+    1217 SALT 9    ION  SOD    90   1.00000000e+00 22.9897           0
+    1218 WATR 228  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1219 WATR 228  HOH  HT      1   4.17000000e-01 1.00800           0
+    1220 WATR 228  HOH  HT      1   4.17000000e-01 1.00800           0
+    1221 WATR 229  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1222 WATR 229  HOH  HT      1   4.17000000e-01 1.00800           0
+    1223 WATR 229  HOH  HT      1   4.17000000e-01 1.00800           0
+    1224 WATR 230  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1225 WATR 230  HOH  HT      1   4.17000000e-01 1.00800           0
+    1226 WATR 230  HOH  HT      1   4.17000000e-01 1.00800           0
+    1227 WATR 231  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1228 WATR 231  HOH  HT      1   4.17000000e-01 1.00800           0
+    1229 WATR 231  HOH  HT      1   4.17000000e-01 1.00800           0
+    1230 WATR 232  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1231 WATR 232  HOH  HT      1   4.17000000e-01 1.00800           0
+    1232 WATR 232  HOH  HT      1   4.17000000e-01 1.00800           0
+    1233 WATR 233  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1234 WATR 233  HOH  HT      1   4.17000000e-01 1.00800           0
+    1235 WATR 233  HOH  HT      1   4.17000000e-01 1.00800           0
+    1236 WATR 234  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1237 WATR 234  HOH  HT      1   4.17000000e-01 1.00800           0
+    1238 WATR 234  HOH  HT      1   4.17000000e-01 1.00800           0
+    1239 WATR 235  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1240 WATR 235  HOH  HT      1   4.17000000e-01 1.00800           0
+    1241 WATR 235  HOH  HT      1   4.17000000e-01 1.00800           0
+    1242 WATR 236  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1243 WATR 236  HOH  HT      1   4.17000000e-01 1.00800           0
+    1244 WATR 236  HOH  HT      1   4.17000000e-01 1.00800           0
+    1245 WATR 237  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1246 WATR 237  HOH  HT      1   4.17000000e-01 1.00800           0
+    1247 WATR 237  HOH  HT      1   4.17000000e-01 1.00800           0
+    1248 WATR 238  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1249 WATR 238  HOH  HT      1   4.17000000e-01 1.00800           0
+    1250 WATR 238  HOH  HT      1   4.17000000e-01 1.00800           0
+    1251 WATR 239  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1252 WATR 239  HOH  HT      1   4.17000000e-01 1.00800           0
+    1253 WATR 239  HOH  HT      1   4.17000000e-01 1.00800           0
+    1254 WATR 240  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1255 WATR 240  HOH  HT      1   4.17000000e-01 1.00800           0
+    1256 WATR 240  HOH  HT      1   4.17000000e-01 1.00800           0
+    1257 WATR 241  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1258 WATR 241  HOH  HT      1   4.17000000e-01 1.00800           0
+    1259 WATR 241  HOH  HT      1   4.17000000e-01 1.00800           0
+    1260 WATR 242  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1261 WATR 242  HOH  HT      1   4.17000000e-01 1.00800           0
+    1262 WATR 242  HOH  HT      1   4.17000000e-01 1.00800           0
+    1263 WATR 243  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1264 WATR 243  HOH  HT      1   4.17000000e-01 1.00800           0
+    1265 WATR 243  HOH  HT      1   4.17000000e-01 1.00800           0
+    1266 WATR 244  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1267 WATR 244  HOH  HT      1   4.17000000e-01 1.00800           0
+    1268 WATR 244  HOH  HT      1   4.17000000e-01 1.00800           0
+    1269 WATR 245  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1270 WATR 245  HOH  HT      1   4.17000000e-01 1.00800           0
+    1271 WATR 245  HOH  HT      1   4.17000000e-01 1.00800           0
+    1272 WATR 246  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1273 WATR 246  HOH  HT      1   4.17000000e-01 1.00800           0
+    1274 WATR 246  HOH  HT      1   4.17000000e-01 1.00800           0
+    1275 WATR 247  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1276 WATR 247  HOH  HT      1   4.17000000e-01 1.00800           0
+    1277 WATR 247  HOH  HT      1   4.17000000e-01 1.00800           0
+    1278 WATR 248  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1279 WATR 248  HOH  HT      1   4.17000000e-01 1.00800           0
+    1280 WATR 248  HOH  HT      1   4.17000000e-01 1.00800           0
+    1281 WATR 249  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1282 WATR 249  HOH  HT      1   4.17000000e-01 1.00800           0
+    1283 WATR 249  HOH  HT      1   4.17000000e-01 1.00800           0
+    1284 WATR 250  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1285 WATR 250  HOH  HT      1   4.17000000e-01 1.00800           0
+    1286 WATR 250  HOH  HT      1   4.17000000e-01 1.00800           0
+    1287 WATR 251  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1288 WATR 251  HOH  HT      1   4.17000000e-01 1.00800           0
+    1289 WATR 251  HOH  HT      1   4.17000000e-01 1.00800           0
+    1290 WATR 252  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1291 WATR 252  HOH  HT      1   4.17000000e-01 1.00800           0
+    1292 WATR 252  HOH  HT      1   4.17000000e-01 1.00800           0
+    1293 WATR 253  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1294 WATR 253  HOH  HT      1   4.17000000e-01 1.00800           0
+    1295 WATR 253  HOH  HT      1   4.17000000e-01 1.00800           0
+    1296 WATR 254  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1297 WATR 254  HOH  HT      1   4.17000000e-01 1.00800           0
+    1298 WATR 254  HOH  HT      1   4.17000000e-01 1.00800           0
+    1299 WATR 255  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1300 WATR 255  HOH  HT      1   4.17000000e-01 1.00800           0
+    1301 WATR 255  HOH  HT      1   4.17000000e-01 1.00800           0
+    1302 WATR 256  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1303 WATR 256  HOH  HT      1   4.17000000e-01 1.00800           0
+    1304 WATR 256  HOH  HT      1   4.17000000e-01 1.00800           0
+    1305 WATR 257  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1306 WATR 257  HOH  HT      1   4.17000000e-01 1.00800           0
+    1307 WATR 257  HOH  HT      1   4.17000000e-01 1.00800           0
+    1308 WATR 258  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1309 WATR 258  HOH  HT      1   4.17000000e-01 1.00800           0
+    1310 WATR 258  HOH  HT      1   4.17000000e-01 1.00800           0
+    1311 WATR 259  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1312 WATR 259  HOH  HT      1   4.17000000e-01 1.00800           0
+    1313 WATR 259  HOH  HT      1   4.17000000e-01 1.00800           0
+    1314 WATR 260  HOH  OT     70  -8.34000000e-01 15.9994           0
     1315 WATR 260  HOH  HT      1   4.17000000e-01 1.00800           0
-    1316 WATR 261  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1317 WATR 261  HOH  HT      1   4.17000000e-01 1.00800           0
+    1316 WATR 260  HOH  HT      1   4.17000000e-01 1.00800           0
+    1317 WATR 261  HOH  OT     70  -8.34000000e-01 15.9994           0
     1318 WATR 261  HOH  HT      1   4.17000000e-01 1.00800           0
-    1319 WATR 262  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1320 WATR 262  HOH  HT      1   4.17000000e-01 1.00800           0
+    1319 WATR 261  HOH  HT      1   4.17000000e-01 1.00800           0
+    1320 WATR 262  HOH  OT     70  -8.34000000e-01 15.9994           0
     1321 WATR 262  HOH  HT      1   4.17000000e-01 1.00800           0
-    1322 WATR 263  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1323 WATR 263  HOH  HT      1   4.17000000e-01 1.00800           0
+    1322 WATR 262  HOH  HT      1   4.17000000e-01 1.00800           0
+    1323 WATR 263  HOH  OT     70  -8.34000000e-01 15.9994           0
     1324 WATR 263  HOH  HT      1   4.17000000e-01 1.00800           0
-    1325 WATR 264  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1326 WATR 264  HOH  HT      1   4.17000000e-01 1.00800           0
+    1325 WATR 263  HOH  HT      1   4.17000000e-01 1.00800           0
+    1326 WATR 264  HOH  OT     70  -8.34000000e-01 15.9994           0
     1327 WATR 264  HOH  HT      1   4.17000000e-01 1.00800           0
-    1328 WATR 265  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1329 WATR 265  HOH  HT      1   4.17000000e-01 1.00800           0
+    1328 WATR 264  HOH  HT      1   4.17000000e-01 1.00800           0
+    1329 WATR 265  HOH  OT     70  -8.34000000e-01 15.9994           0
     1330 WATR 265  HOH  HT      1   4.17000000e-01 1.00800           0
-    1331 WATR 266  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1332 WATR 266  HOH  HT      1   4.17000000e-01 1.00800           0
+    1331 WATR 265  HOH  HT      1   4.17000000e-01 1.00800           0
+    1332 WATR 266  HOH  OT     70  -8.34000000e-01 15.9994           0
     1333 WATR 266  HOH  HT      1   4.17000000e-01 1.00800           0
-    1334 WATR 267  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1335 WATR 267  HOH  HT      1   4.17000000e-01 1.00800           0
+    1334 WATR 266  HOH  HT      1   4.17000000e-01 1.00800           0
+    1335 WATR 267  HOH  OT     70  -8.34000000e-01 15.9994           0
     1336 WATR 267  HOH  HT      1   4.17000000e-01 1.00800           0
-    1337 WATR 268  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1338 WATR 268  HOH  HT      1   4.17000000e-01 1.00800           0
+    1337 WATR 267  HOH  HT      1   4.17000000e-01 1.00800           0
+    1338 WATR 268  HOH  OT     70  -8.34000000e-01 15.9994           0
     1339 WATR 268  HOH  HT      1   4.17000000e-01 1.00800           0
-    1340 WATR 269  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1341 WATR 269  HOH  HT      1   4.17000000e-01 1.00800           0
+    1340 WATR 268  HOH  HT      1   4.17000000e-01 1.00800           0
+    1341 WATR 269  HOH  OT     70  -8.34000000e-01 15.9994           0
     1342 WATR 269  HOH  HT      1   4.17000000e-01 1.00800           0
-    1343 WATR 270  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1344 WATR 270  HOH  HT      1   4.17000000e-01 1.00800           0
+    1343 WATR 269  HOH  HT      1   4.17000000e-01 1.00800           0
+    1344 WATR 270  HOH  OT     70  -8.34000000e-01 15.9994           0
     1345 WATR 270  HOH  HT      1   4.17000000e-01 1.00800           0
-    1346 WATR 271  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1347 WATR 271  HOH  HT      1   4.17000000e-01 1.00800           0
-    1348 WATR 271  HOH  HT      1   4.17000000e-01 1.00800           0
-    1349 WATR 272  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1350 WATR 272  HOH  HT      1   4.17000000e-01 1.00800           0
-    1351 WATR 272  HOH  HT      1   4.17000000e-01 1.00800           0
-    1352 WATR 273  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1353 WATR 273  HOH  HT      1   4.17000000e-01 1.00800           0
-    1354 WATR 273  HOH  HT      1   4.17000000e-01 1.00800           0
-    1355 WATR 274  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1356 WATR 274  HOH  HT      1   4.17000000e-01 1.00800           0
-    1357 WATR 274  HOH  HT      1   4.17000000e-01 1.00800           0
-    1358 WATR 275  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1359 WATR 275  HOH  HT      1   4.17000000e-01 1.00800           0
-    1360 WATR 275  HOH  HT      1   4.17000000e-01 1.00800           0
-    1361 WATR 276  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1362 WATR 276  HOH  HT      1   4.17000000e-01 1.00800           0
-    1363 WATR 276  HOH  HT      1   4.17000000e-01 1.00800           0
-    1364 WATR 277  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1365 WATR 277  HOH  HT      1   4.17000000e-01 1.00800           0
-    1366 WATR 277  HOH  HT      1   4.17000000e-01 1.00800           0
-    1367 WATR 278  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1368 WATR 278  HOH  HT      1   4.17000000e-01 1.00800           0
-    1369 WATR 278  HOH  HT      1   4.17000000e-01 1.00800           0
-    1370 WATR 279  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1371 WATR 279  HOH  HT      1   4.17000000e-01 1.00800           0
-    1372 WATR 279  HOH  HT      1   4.17000000e-01 1.00800           0
-    1373 WATR 280  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1374 WATR 280  HOH  HT      1   4.17000000e-01 1.00800           0
-    1375 WATR 280  HOH  HT      1   4.17000000e-01 1.00800           0
-    1376 WATR 281  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1377 WATR 281  HOH  HT      1   4.17000000e-01 1.00800           0
-    1378 WATR 281  HOH  HT      1   4.17000000e-01 1.00800           0
-    1379 WATR 282  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1380 WATR 282  HOH  HT      1   4.17000000e-01 1.00800           0
-    1381 WATR 282  HOH  HT      1   4.17000000e-01 1.00800           0
-    1382 WATR 283  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1383 WATR 283  HOH  HT      1   4.17000000e-01 1.00800           0
-    1384 WATR 283  HOH  HT      1   4.17000000e-01 1.00800           0
-    1385 WATR 284  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1386 WATR 284  HOH  HT      1   4.17000000e-01 1.00800           0
-    1387 WATR 284  HOH  HT      1   4.17000000e-01 1.00800           0
-    1388 WATR 285  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1389 WATR 285  HOH  HT      1   4.17000000e-01 1.00800           0
-    1390 WATR 285  HOH  HT      1   4.17000000e-01 1.00800           0
-    1391 WATR 286  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1392 WATR 286  HOH  HT      1   4.17000000e-01 1.00800           0
-    1393 WATR 286  HOH  HT      1   4.17000000e-01 1.00800           0
-    1394 WATR 287  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1395 WATR 287  HOH  HT      1   4.17000000e-01 1.00800           0
-    1396 WATR 287  HOH  HT      1   4.17000000e-01 1.00800           0
-    1397 WATR 288  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1398 WATR 288  HOH  HT      1   4.17000000e-01 1.00800           0
-    1399 WATR 288  HOH  HT      1   4.17000000e-01 1.00800           0
-    1400 WATR 289  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1401 WATR 289  HOH  HT      1   4.17000000e-01 1.00800           0
-    1402 WATR 289  HOH  HT      1   4.17000000e-01 1.00800           0
-    1403 WATR 290  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1404 WATR 290  HOH  HT      1   4.17000000e-01 1.00800           0
-    1405 WATR 290  HOH  HT      1   4.17000000e-01 1.00800           0
-    1406 WATR 291  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1407 WATR 291  HOH  HT      1   4.17000000e-01 1.00800           0
-    1408 WATR 291  HOH  HT      1   4.17000000e-01 1.00800           0
-    1409 WATR 292  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1410 WATR 292  HOH  HT      1   4.17000000e-01 1.00800           0
-    1411 WATR 292  HOH  HT      1   4.17000000e-01 1.00800           0
-    1412 WATR 293  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1413 WATR 293  HOH  HT      1   4.17000000e-01 1.00800           0
-    1414 WATR 293  HOH  HT      1   4.17000000e-01 1.00800           0
-    1415 WATR 294  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1416 WATR 294  HOH  HT      1   4.17000000e-01 1.00800           0
-    1417 WATR 294  HOH  HT      1   4.17000000e-01 1.00800           0
-    1418 WATR 295  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1419 WATR 295  HOH  HT      1   4.17000000e-01 1.00800           0
-    1420 WATR 295  HOH  HT      1   4.17000000e-01 1.00800           0
-    1421 WATR 296  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1422 WATR 296  HOH  HT      1   4.17000000e-01 1.00800           0
-    1423 WATR 296  HOH  HT      1   4.17000000e-01 1.00800           0
-    1424 WATR 297  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1425 WATR 297  HOH  HT      1   4.17000000e-01 1.00800           0
-    1426 WATR 297  HOH  HT      1   4.17000000e-01 1.00800           0
-    1427 WATR 298  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1428 WATR 298  HOH  HT      1   4.17000000e-01 1.00800           0
-    1429 WATR 298  HOH  HT      1   4.17000000e-01 1.00800           0
-    1430 WATR 299  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1431 WATR 299  HOH  HT      1   4.17000000e-01 1.00800           0
-    1432 WATR 299  HOH  HT      1   4.17000000e-01 1.00800           0
-    1433 WATR 300  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1434 WATR 300  HOH  HT      1   4.17000000e-01 1.00800           0
-    1435 WATR 300  HOH  HT      1   4.17000000e-01 1.00800           0
-    1436 WATR 301  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1437 WATR 301  HOH  HT      1   4.17000000e-01 1.00800           0
-    1438 WATR 301  HOH  HT      1   4.17000000e-01 1.00800           0
-    1439 WATR 302  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1440 WATR 302  HOH  HT      1   4.17000000e-01 1.00800           0
-    1441 WATR 302  HOH  HT      1   4.17000000e-01 1.00800           0
-    1442 WATR 303  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1443 WATR 303  HOH  HT      1   4.17000000e-01 1.00800           0
-    1444 WATR 303  HOH  HT      1   4.17000000e-01 1.00800           0
-    1445 SALT 9    ION  SOD    90   1.00000000e+00 22.9897           0
-    1446 WATR 304  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1447 WATR 304  HOH  HT      1   4.17000000e-01 1.00800           0
-    1448 WATR 304  HOH  HT      1   4.17000000e-01 1.00800           0
-    1449 WATR 305  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1450 WATR 305  HOH  HT      1   4.17000000e-01 1.00800           0
-    1451 WATR 305  HOH  HT      1   4.17000000e-01 1.00800           0
-    1452 WATR 306  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1453 WATR 306  HOH  HT      1   4.17000000e-01 1.00800           0
-    1454 WATR 306  HOH  HT      1   4.17000000e-01 1.00800           0
-    1455 WATR 307  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1456 WATR 307  HOH  HT      1   4.17000000e-01 1.00800           0
-    1457 WATR 307  HOH  HT      1   4.17000000e-01 1.00800           0
-    1458 WATR 308  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1459 WATR 308  HOH  HT      1   4.17000000e-01 1.00800           0
-    1460 WATR 308  HOH  HT      1   4.17000000e-01 1.00800           0
-    1461 WATR 309  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1462 WATR 309  HOH  HT      1   4.17000000e-01 1.00800           0
-    1463 WATR 309  HOH  HT      1   4.17000000e-01 1.00800           0
-    1464 WATR 310  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1465 WATR 310  HOH  HT      1   4.17000000e-01 1.00800           0
-    1466 WATR 310  HOH  HT      1   4.17000000e-01 1.00800           0
-    1467 WATR 311  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1468 WATR 311  HOH  HT      1   4.17000000e-01 1.00800           0
-    1469 WATR 311  HOH  HT      1   4.17000000e-01 1.00800           0
-    1470 WATR 312  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1471 WATR 312  HOH  HT      1   4.17000000e-01 1.00800           0
-    1472 WATR 312  HOH  HT      1   4.17000000e-01 1.00800           0
-    1473 WATR 313  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1474 WATR 313  HOH  HT      1   4.17000000e-01 1.00800           0
-    1475 WATR 313  HOH  HT      1   4.17000000e-01 1.00800           0
-    1476 WATR 314  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1477 WATR 314  HOH  HT      1   4.17000000e-01 1.00800           0
-    1478 WATR 314  HOH  HT      1   4.17000000e-01 1.00800           0
-    1479 WATR 315  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1480 WATR 315  HOH  HT      1   4.17000000e-01 1.00800           0
-    1481 WATR 315  HOH  HT      1   4.17000000e-01 1.00800           0
-    1482 WATR 316  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1483 WATR 316  HOH  HT      1   4.17000000e-01 1.00800           0
-    1484 WATR 316  HOH  HT      1   4.17000000e-01 1.00800           0
-    1485 WATR 317  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1486 WATR 317  HOH  HT      1   4.17000000e-01 1.00800           0
-    1487 WATR 317  HOH  HT      1   4.17000000e-01 1.00800           0
-    1488 WATR 318  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1489 WATR 318  HOH  HT      1   4.17000000e-01 1.00800           0
-    1490 WATR 318  HOH  HT      1   4.17000000e-01 1.00800           0
-    1491 WATR 319  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1492 WATR 319  HOH  HT      1   4.17000000e-01 1.00800           0
-    1493 WATR 319  HOH  HT      1   4.17000000e-01 1.00800           0
-    1494 WATR 320  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1495 WATR 320  HOH  HT      1   4.17000000e-01 1.00800           0
-    1496 WATR 320  HOH  HT      1   4.17000000e-01 1.00800           0
-    1497 WATR 321  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1498 WATR 321  HOH  HT      1   4.17000000e-01 1.00800           0
-    1499 WATR 321  HOH  HT      1   4.17000000e-01 1.00800           0
-    1500 SALT 10   ION  SOD    90   1.00000000e+00 22.9897           0
-    1501 WATR 322  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1502 WATR 322  HOH  HT      1   4.17000000e-01 1.00800           0
-    1503 WATR 322  HOH  HT      1   4.17000000e-01 1.00800           0
-    1504 WATR 323  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1505 WATR 323  HOH  HT      1   4.17000000e-01 1.00800           0
-    1506 WATR 323  HOH  HT      1   4.17000000e-01 1.00800           0
-    1507 WATR 324  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1508 WATR 324  HOH  HT      1   4.17000000e-01 1.00800           0
-    1509 WATR 324  HOH  HT      1   4.17000000e-01 1.00800           0
-    1510 WATR 325  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1511 WATR 325  HOH  HT      1   4.17000000e-01 1.00800           0
-    1512 WATR 325  HOH  HT      1   4.17000000e-01 1.00800           0
-    1513 WATR 326  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1514 WATR 326  HOH  HT      1   4.17000000e-01 1.00800           0
-    1515 WATR 326  HOH  HT      1   4.17000000e-01 1.00800           0
-    1516 WATR 327  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1517 WATR 327  HOH  HT      1   4.17000000e-01 1.00800           0
-    1518 WATR 327  HOH  HT      1   4.17000000e-01 1.00800           0
-    1519 WATR 328  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1520 WATR 328  HOH  HT      1   4.17000000e-01 1.00800           0
-    1521 WATR 328  HOH  HT      1   4.17000000e-01 1.00800           0
-    1522 WATR 329  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1523 WATR 329  HOH  HT      1   4.17000000e-01 1.00800           0
-    1524 WATR 329  HOH  HT      1   4.17000000e-01 1.00800           0
-    1525 WATR 330  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1526 WATR 330  HOH  HT      1   4.17000000e-01 1.00800           0
-    1527 WATR 330  HOH  HT      1   4.17000000e-01 1.00800           0
-    1528 WATR 331  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1529 WATR 331  HOH  HT      1   4.17000000e-01 1.00800           0
-    1530 WATR 331  HOH  HT      1   4.17000000e-01 1.00800           0
-    1531 WATR 332  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1532 WATR 332  HOH  HT      1   4.17000000e-01 1.00800           0
-    1533 WATR 332  HOH  HT      1   4.17000000e-01 1.00800           0
-    1534 WATR 333  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1535 WATR 333  HOH  HT      1   4.17000000e-01 1.00800           0
-    1536 WATR 333  HOH  HT      1   4.17000000e-01 1.00800           0
-    1537 WATR 334  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1538 WATR 334  HOH  HT      1   4.17000000e-01 1.00800           0
-    1539 WATR 334  HOH  HT      1   4.17000000e-01 1.00800           0
-    1540 WATR 335  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1541 WATR 335  HOH  HT      1   4.17000000e-01 1.00800           0
-    1542 WATR 335  HOH  HT      1   4.17000000e-01 1.00800           0
-    1543 WATR 336  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1544 WATR 336  HOH  HT      1   4.17000000e-01 1.00800           0
-    1545 WATR 336  HOH  HT      1   4.17000000e-01 1.00800           0
-    1546 WATR 337  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1547 WATR 337  HOH  HT      1   4.17000000e-01 1.00800           0
-    1548 WATR 337  HOH  HT      1   4.17000000e-01 1.00800           0
-    1549 WATR 338  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1550 WATR 338  HOH  HT      1   4.17000000e-01 1.00800           0
-    1551 WATR 338  HOH  HT      1   4.17000000e-01 1.00800           0
-    1552 WATR 339  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1553 WATR 339  HOH  HT      1   4.17000000e-01 1.00800           0
-    1554 WATR 339  HOH  HT      1   4.17000000e-01 1.00800           0
-    1555 WATR 340  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1556 WATR 340  HOH  HT      1   4.17000000e-01 1.00800           0
-    1557 WATR 340  HOH  HT      1   4.17000000e-01 1.00800           0
-    1558 WATR 341  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1559 WATR 341  HOH  HT      1   4.17000000e-01 1.00800           0
-    1560 WATR 341  HOH  HT      1   4.17000000e-01 1.00800           0
-    1561 WATR 342  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1562 WATR 342  HOH  HT      1   4.17000000e-01 1.00800           0
-    1563 WATR 342  HOH  HT      1   4.17000000e-01 1.00800           0
-    1564 WATR 343  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1565 WATR 343  HOH  HT      1   4.17000000e-01 1.00800           0
-    1566 WATR 343  HOH  HT      1   4.17000000e-01 1.00800           0
-    1567 WATR 344  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1568 WATR 344  HOH  HT      1   4.17000000e-01 1.00800           0
-    1569 WATR 344  HOH  HT      1   4.17000000e-01 1.00800           0
-    1570 WATR 345  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1571 WATR 345  HOH  HT      1   4.17000000e-01 1.00800           0
-    1572 WATR 345  HOH  HT      1   4.17000000e-01 1.00800           0
-    1573 SALT 11   ION  SOD    90   1.00000000e+00 22.9897           0
-    1574 WATR 346  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1575 WATR 346  HOH  HT      1   4.17000000e-01 1.00800           0
+    1346 WATR 270  HOH  HT      1   4.17000000e-01 1.00800           0
+    1347 SALT 10   ION  SOD    90   1.00000000e+00 22.9897           0
+    1348 WATR 271  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1349 WATR 271  HOH  HT      1   4.17000000e-01 1.00800           0
+    1350 WATR 271  HOH  HT      1   4.17000000e-01 1.00800           0
+    1351 WATR 272  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1352 WATR 272  HOH  HT      1   4.17000000e-01 1.00800           0
+    1353 WATR 272  HOH  HT      1   4.17000000e-01 1.00800           0
+    1354 WATR 273  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1355 WATR 273  HOH  HT      1   4.17000000e-01 1.00800           0
+    1356 WATR 273  HOH  HT      1   4.17000000e-01 1.00800           0
+    1357 WATR 274  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1358 WATR 274  HOH  HT      1   4.17000000e-01 1.00800           0
+    1359 WATR 274  HOH  HT      1   4.17000000e-01 1.00800           0
+    1360 WATR 275  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1361 WATR 275  HOH  HT      1   4.17000000e-01 1.00800           0
+    1362 WATR 275  HOH  HT      1   4.17000000e-01 1.00800           0
+    1363 WATR 276  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1364 WATR 276  HOH  HT      1   4.17000000e-01 1.00800           0
+    1365 WATR 276  HOH  HT      1   4.17000000e-01 1.00800           0
+    1366 WATR 277  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1367 WATR 277  HOH  HT      1   4.17000000e-01 1.00800           0
+    1368 WATR 277  HOH  HT      1   4.17000000e-01 1.00800           0
+    1369 WATR 278  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1370 WATR 278  HOH  HT      1   4.17000000e-01 1.00800           0
+    1371 WATR 278  HOH  HT      1   4.17000000e-01 1.00800           0
+    1372 WATR 279  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1373 WATR 279  HOH  HT      1   4.17000000e-01 1.00800           0
+    1374 WATR 279  HOH  HT      1   4.17000000e-01 1.00800           0
+    1375 WATR 280  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1376 WATR 280  HOH  HT      1   4.17000000e-01 1.00800           0
+    1377 WATR 280  HOH  HT      1   4.17000000e-01 1.00800           0
+    1378 WATR 281  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1379 WATR 281  HOH  HT      1   4.17000000e-01 1.00800           0
+    1380 WATR 281  HOH  HT      1   4.17000000e-01 1.00800           0
+    1381 WATR 282  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1382 WATR 282  HOH  HT      1   4.17000000e-01 1.00800           0
+    1383 WATR 282  HOH  HT      1   4.17000000e-01 1.00800           0
+    1384 WATR 283  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1385 WATR 283  HOH  HT      1   4.17000000e-01 1.00800           0
+    1386 WATR 283  HOH  HT      1   4.17000000e-01 1.00800           0
+    1387 WATR 284  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1388 WATR 284  HOH  HT      1   4.17000000e-01 1.00800           0
+    1389 WATR 284  HOH  HT      1   4.17000000e-01 1.00800           0
+    1390 WATR 285  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1391 WATR 285  HOH  HT      1   4.17000000e-01 1.00800           0
+    1392 WATR 285  HOH  HT      1   4.17000000e-01 1.00800           0
+    1393 WATR 286  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1394 WATR 286  HOH  HT      1   4.17000000e-01 1.00800           0
+    1395 WATR 286  HOH  HT      1   4.17000000e-01 1.00800           0
+    1396 WATR 287  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1397 WATR 287  HOH  HT      1   4.17000000e-01 1.00800           0
+    1398 WATR 287  HOH  HT      1   4.17000000e-01 1.00800           0
+    1399 WATR 288  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1400 WATR 288  HOH  HT      1   4.17000000e-01 1.00800           0
+    1401 WATR 288  HOH  HT      1   4.17000000e-01 1.00800           0
+    1402 WATR 289  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1403 WATR 289  HOH  HT      1   4.17000000e-01 1.00800           0
+    1404 WATR 289  HOH  HT      1   4.17000000e-01 1.00800           0
+    1405 WATR 290  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1406 WATR 290  HOH  HT      1   4.17000000e-01 1.00800           0
+    1407 WATR 290  HOH  HT      1   4.17000000e-01 1.00800           0
+    1408 WATR 291  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1409 WATR 291  HOH  HT      1   4.17000000e-01 1.00800           0
+    1410 WATR 291  HOH  HT      1   4.17000000e-01 1.00800           0
+    1411 WATR 292  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1412 WATR 292  HOH  HT      1   4.17000000e-01 1.00800           0
+    1413 WATR 292  HOH  HT      1   4.17000000e-01 1.00800           0
+    1414 WATR 293  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1415 WATR 293  HOH  HT      1   4.17000000e-01 1.00800           0
+    1416 WATR 293  HOH  HT      1   4.17000000e-01 1.00800           0
+    1417 WATR 294  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1418 WATR 294  HOH  HT      1   4.17000000e-01 1.00800           0
+    1419 WATR 294  HOH  HT      1   4.17000000e-01 1.00800           0
+    1420 WATR 295  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1421 WATR 295  HOH  HT      1   4.17000000e-01 1.00800           0
+    1422 WATR 295  HOH  HT      1   4.17000000e-01 1.00800           0
+    1423 WATR 296  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1424 WATR 296  HOH  HT      1   4.17000000e-01 1.00800           0
+    1425 WATR 296  HOH  HT      1   4.17000000e-01 1.00800           0
+    1426 WATR 297  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1427 WATR 297  HOH  HT      1   4.17000000e-01 1.00800           0
+    1428 WATR 297  HOH  HT      1   4.17000000e-01 1.00800           0
+    1429 WATR 298  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1430 WATR 298  HOH  HT      1   4.17000000e-01 1.00800           0
+    1431 WATR 298  HOH  HT      1   4.17000000e-01 1.00800           0
+    1432 WATR 299  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1433 WATR 299  HOH  HT      1   4.17000000e-01 1.00800           0
+    1434 WATR 299  HOH  HT      1   4.17000000e-01 1.00800           0
+    1435 WATR 300  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1436 WATR 300  HOH  HT      1   4.17000000e-01 1.00800           0
+    1437 WATR 300  HOH  HT      1   4.17000000e-01 1.00800           0
+    1438 SALT 11   ION  SOD    90   1.00000000e+00 22.9897           0
+    1439 WATR 301  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1440 WATR 301  HOH  HT      1   4.17000000e-01 1.00800           0
+    1441 WATR 301  HOH  HT      1   4.17000000e-01 1.00800           0
+    1442 WATR 302  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1443 WATR 302  HOH  HT      1   4.17000000e-01 1.00800           0
+    1444 WATR 302  HOH  HT      1   4.17000000e-01 1.00800           0
+    1445 WATR 303  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1446 WATR 303  HOH  HT      1   4.17000000e-01 1.00800           0
+    1447 WATR 303  HOH  HT      1   4.17000000e-01 1.00800           0
+    1448 SALT 12   ION  SOD    90   1.00000000e+00 22.9897           0
+    1449 WATR 304  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1450 WATR 304  HOH  HT      1   4.17000000e-01 1.00800           0
+    1451 WATR 304  HOH  HT      1   4.17000000e-01 1.00800           0
+    1452 WATR 305  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1453 WATR 305  HOH  HT      1   4.17000000e-01 1.00800           0
+    1454 WATR 305  HOH  HT      1   4.17000000e-01 1.00800           0
+    1455 WATR 306  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1456 WATR 306  HOH  HT      1   4.17000000e-01 1.00800           0
+    1457 WATR 306  HOH  HT      1   4.17000000e-01 1.00800           0
+    1458 WATR 307  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1459 WATR 307  HOH  HT      1   4.17000000e-01 1.00800           0
+    1460 WATR 307  HOH  HT      1   4.17000000e-01 1.00800           0
+    1461 WATR 308  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1462 WATR 308  HOH  HT      1   4.17000000e-01 1.00800           0
+    1463 WATR 308  HOH  HT      1   4.17000000e-01 1.00800           0
+    1464 WATR 309  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1465 WATR 309  HOH  HT      1   4.17000000e-01 1.00800           0
+    1466 WATR 309  HOH  HT      1   4.17000000e-01 1.00800           0
+    1467 WATR 310  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1468 WATR 310  HOH  HT      1   4.17000000e-01 1.00800           0
+    1469 WATR 310  HOH  HT      1   4.17000000e-01 1.00800           0
+    1470 WATR 311  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1471 WATR 311  HOH  HT      1   4.17000000e-01 1.00800           0
+    1472 WATR 311  HOH  HT      1   4.17000000e-01 1.00800           0
+    1473 WATR 312  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1474 WATR 312  HOH  HT      1   4.17000000e-01 1.00800           0
+    1475 WATR 312  HOH  HT      1   4.17000000e-01 1.00800           0
+    1476 WATR 313  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1477 WATR 313  HOH  HT      1   4.17000000e-01 1.00800           0
+    1478 WATR 313  HOH  HT      1   4.17000000e-01 1.00800           0
+    1479 WATR 314  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1480 WATR 314  HOH  HT      1   4.17000000e-01 1.00800           0
+    1481 WATR 314  HOH  HT      1   4.17000000e-01 1.00800           0
+    1482 WATR 315  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1483 WATR 315  HOH  HT      1   4.17000000e-01 1.00800           0
+    1484 WATR 315  HOH  HT      1   4.17000000e-01 1.00800           0
+    1485 WATR 316  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1486 WATR 316  HOH  HT      1   4.17000000e-01 1.00800           0
+    1487 WATR 316  HOH  HT      1   4.17000000e-01 1.00800           0
+    1488 WATR 317  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1489 WATR 317  HOH  HT      1   4.17000000e-01 1.00800           0
+    1490 WATR 317  HOH  HT      1   4.17000000e-01 1.00800           0
+    1491 WATR 318  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1492 WATR 318  HOH  HT      1   4.17000000e-01 1.00800           0
+    1493 WATR 318  HOH  HT      1   4.17000000e-01 1.00800           0
+    1494 WATR 319  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1495 WATR 319  HOH  HT      1   4.17000000e-01 1.00800           0
+    1496 WATR 319  HOH  HT      1   4.17000000e-01 1.00800           0
+    1497 WATR 320  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1498 WATR 320  HOH  HT      1   4.17000000e-01 1.00800           0
+    1499 WATR 320  HOH  HT      1   4.17000000e-01 1.00800           0
+    1500 WATR 321  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1501 WATR 321  HOH  HT      1   4.17000000e-01 1.00800           0
+    1502 WATR 321  HOH  HT      1   4.17000000e-01 1.00800           0
+    1503 WATR 322  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1504 WATR 322  HOH  HT      1   4.17000000e-01 1.00800           0
+    1505 WATR 322  HOH  HT      1   4.17000000e-01 1.00800           0
+    1506 WATR 323  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1507 WATR 323  HOH  HT      1   4.17000000e-01 1.00800           0
+    1508 WATR 323  HOH  HT      1   4.17000000e-01 1.00800           0
+    1509 WATR 324  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1510 WATR 324  HOH  HT      1   4.17000000e-01 1.00800           0
+    1511 WATR 324  HOH  HT      1   4.17000000e-01 1.00800           0
+    1512 WATR 325  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1513 WATR 325  HOH  HT      1   4.17000000e-01 1.00800           0
+    1514 WATR 325  HOH  HT      1   4.17000000e-01 1.00800           0
+    1515 WATR 326  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1516 WATR 326  HOH  HT      1   4.17000000e-01 1.00800           0
+    1517 WATR 326  HOH  HT      1   4.17000000e-01 1.00800           0
+    1518 WATR 327  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1519 WATR 327  HOH  HT      1   4.17000000e-01 1.00800           0
+    1520 WATR 327  HOH  HT      1   4.17000000e-01 1.00800           0
+    1521 WATR 328  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1522 WATR 328  HOH  HT      1   4.17000000e-01 1.00800           0
+    1523 WATR 328  HOH  HT      1   4.17000000e-01 1.00800           0
+    1524 WATR 329  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1525 WATR 329  HOH  HT      1   4.17000000e-01 1.00800           0
+    1526 WATR 329  HOH  HT      1   4.17000000e-01 1.00800           0
+    1527 WATR 330  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1528 WATR 330  HOH  HT      1   4.17000000e-01 1.00800           0
+    1529 WATR 330  HOH  HT      1   4.17000000e-01 1.00800           0
+    1530 WATR 331  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1531 WATR 331  HOH  HT      1   4.17000000e-01 1.00800           0
+    1532 WATR 331  HOH  HT      1   4.17000000e-01 1.00800           0
+    1533 WATR 332  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1534 WATR 332  HOH  HT      1   4.17000000e-01 1.00800           0
+    1535 WATR 332  HOH  HT      1   4.17000000e-01 1.00800           0
+    1536 WATR 333  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1537 WATR 333  HOH  HT      1   4.17000000e-01 1.00800           0
+    1538 WATR 333  HOH  HT      1   4.17000000e-01 1.00800           0
+    1539 WATR 334  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1540 WATR 334  HOH  HT      1   4.17000000e-01 1.00800           0
+    1541 WATR 334  HOH  HT      1   4.17000000e-01 1.00800           0
+    1542 WATR 335  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1543 WATR 335  HOH  HT      1   4.17000000e-01 1.00800           0
+    1544 WATR 335  HOH  HT      1   4.17000000e-01 1.00800           0
+    1545 WATR 336  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1546 WATR 336  HOH  HT      1   4.17000000e-01 1.00800           0
+    1547 WATR 336  HOH  HT      1   4.17000000e-01 1.00800           0
+    1548 WATR 337  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1549 WATR 337  HOH  HT      1   4.17000000e-01 1.00800           0
+    1550 WATR 337  HOH  HT      1   4.17000000e-01 1.00800           0
+    1551 WATR 338  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1552 WATR 338  HOH  HT      1   4.17000000e-01 1.00800           0
+    1553 WATR 338  HOH  HT      1   4.17000000e-01 1.00800           0
+    1554 WATR 339  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1555 WATR 339  HOH  HT      1   4.17000000e-01 1.00800           0
+    1556 WATR 339  HOH  HT      1   4.17000000e-01 1.00800           0
+    1557 WATR 340  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1558 WATR 340  HOH  HT      1   4.17000000e-01 1.00800           0
+    1559 WATR 340  HOH  HT      1   4.17000000e-01 1.00800           0
+    1560 WATR 341  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1561 WATR 341  HOH  HT      1   4.17000000e-01 1.00800           0
+    1562 WATR 341  HOH  HT      1   4.17000000e-01 1.00800           0
+    1563 WATR 342  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1564 WATR 342  HOH  HT      1   4.17000000e-01 1.00800           0
+    1565 WATR 342  HOH  HT      1   4.17000000e-01 1.00800           0
+    1566 WATR 343  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1567 WATR 343  HOH  HT      1   4.17000000e-01 1.00800           0
+    1568 WATR 343  HOH  HT      1   4.17000000e-01 1.00800           0
+    1569 WATR 344  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1570 WATR 344  HOH  HT      1   4.17000000e-01 1.00800           0
+    1571 WATR 344  HOH  HT      1   4.17000000e-01 1.00800           0
+    1572 WATR 345  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1573 WATR 345  HOH  HT      1   4.17000000e-01 1.00800           0
+    1574 WATR 345  HOH  HT      1   4.17000000e-01 1.00800           0
+    1575 WATR 346  HOH  OT     70  -8.34000000e-01 15.9994           0
     1576 WATR 346  HOH  HT      1   4.17000000e-01 1.00800           0
-    1577 WATR 347  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1578 WATR 347  HOH  HT      1   4.17000000e-01 1.00800           0
+    1577 WATR 346  HOH  HT      1   4.17000000e-01 1.00800           0
+    1578 WATR 347  HOH  OT     70  -8.34000000e-01 15.9994           0
     1579 WATR 347  HOH  HT      1   4.17000000e-01 1.00800           0
-    1580 WATR 348  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1581 WATR 348  HOH  HT      1   4.17000000e-01 1.00800           0
+    1580 WATR 347  HOH  HT      1   4.17000000e-01 1.00800           0
+    1581 WATR 348  HOH  OT     70  -8.34000000e-01 15.9994           0
     1582 WATR 348  HOH  HT      1   4.17000000e-01 1.00800           0
-    1583 WATR 349  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1584 WATR 349  HOH  HT      1   4.17000000e-01 1.00800           0
+    1583 WATR 348  HOH  HT      1   4.17000000e-01 1.00800           0
+    1584 WATR 349  HOH  OT     70  -8.34000000e-01 15.9994           0
     1585 WATR 349  HOH  HT      1   4.17000000e-01 1.00800           0
-    1586 SALT 12   ION  SOD    90   1.00000000e+00 22.9897           0
+    1586 WATR 349  HOH  HT      1   4.17000000e-01 1.00800           0
     1587 WATR 350  HOH  OT     70  -8.34000000e-01 15.9994           0
     1588 WATR 350  HOH  HT      1   4.17000000e-01 1.00800           0
     1589 WATR 350  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -1654,79 +1654,79 @@ PSF
     1647 WATR 370  HOH  OT     70  -8.34000000e-01 15.9994           0
     1648 WATR 370  HOH  HT      1   4.17000000e-01 1.00800           0
     1649 WATR 370  HOH  HT      1   4.17000000e-01 1.00800           0
-    1650 SALT 13   ION  SOD    90   1.00000000e+00 22.9897           0
-    1651 WATR 371  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1650 WATR 371  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1651 WATR 371  HOH  HT      1   4.17000000e-01 1.00800           0
     1652 WATR 371  HOH  HT      1   4.17000000e-01 1.00800           0
-    1653 WATR 371  HOH  HT      1   4.17000000e-01 1.00800           0
-    1654 WATR 372  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1653 WATR 372  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1654 WATR 372  HOH  HT      1   4.17000000e-01 1.00800           0
     1655 WATR 372  HOH  HT      1   4.17000000e-01 1.00800           0
-    1656 WATR 372  HOH  HT      1   4.17000000e-01 1.00800           0
-    1657 WATR 373  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1656 WATR 373  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1657 WATR 373  HOH  HT      1   4.17000000e-01 1.00800           0
     1658 WATR 373  HOH  HT      1   4.17000000e-01 1.00800           0
-    1659 WATR 373  HOH  HT      1   4.17000000e-01 1.00800           0
-    1660 WATR 374  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1659 WATR 374  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1660 WATR 374  HOH  HT      1   4.17000000e-01 1.00800           0
     1661 WATR 374  HOH  HT      1   4.17000000e-01 1.00800           0
-    1662 WATR 374  HOH  HT      1   4.17000000e-01 1.00800           0
-    1663 WATR 375  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1662 WATR 375  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1663 WATR 375  HOH  HT      1   4.17000000e-01 1.00800           0
     1664 WATR 375  HOH  HT      1   4.17000000e-01 1.00800           0
-    1665 WATR 375  HOH  HT      1   4.17000000e-01 1.00800           0
-    1666 WATR 376  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1665 WATR 376  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1666 WATR 376  HOH  HT      1   4.17000000e-01 1.00800           0
     1667 WATR 376  HOH  HT      1   4.17000000e-01 1.00800           0
-    1668 WATR 376  HOH  HT      1   4.17000000e-01 1.00800           0
-    1669 WATR 377  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1668 WATR 377  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1669 WATR 377  HOH  HT      1   4.17000000e-01 1.00800           0
     1670 WATR 377  HOH  HT      1   4.17000000e-01 1.00800           0
-    1671 WATR 377  HOH  HT      1   4.17000000e-01 1.00800           0
-    1672 WATR 378  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1671 WATR 378  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1672 WATR 378  HOH  HT      1   4.17000000e-01 1.00800           0
     1673 WATR 378  HOH  HT      1   4.17000000e-01 1.00800           0
-    1674 WATR 378  HOH  HT      1   4.17000000e-01 1.00800           0
-    1675 WATR 379  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1674 WATR 379  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1675 WATR 379  HOH  HT      1   4.17000000e-01 1.00800           0
     1676 WATR 379  HOH  HT      1   4.17000000e-01 1.00800           0
-    1677 WATR 379  HOH  HT      1   4.17000000e-01 1.00800           0
-    1678 WATR 380  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1677 WATR 380  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1678 WATR 380  HOH  HT      1   4.17000000e-01 1.00800           0
     1679 WATR 380  HOH  HT      1   4.17000000e-01 1.00800           0
-    1680 WATR 380  HOH  HT      1   4.17000000e-01 1.00800           0
-    1681 WATR 381  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1680 WATR 381  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1681 WATR 381  HOH  HT      1   4.17000000e-01 1.00800           0
     1682 WATR 381  HOH  HT      1   4.17000000e-01 1.00800           0
-    1683 WATR 381  HOH  HT      1   4.17000000e-01 1.00800           0
-    1684 WATR 382  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1683 WATR 382  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1684 WATR 382  HOH  HT      1   4.17000000e-01 1.00800           0
     1685 WATR 382  HOH  HT      1   4.17000000e-01 1.00800           0
-    1686 WATR 382  HOH  HT      1   4.17000000e-01 1.00800           0
-    1687 WATR 383  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1686 WATR 383  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1687 WATR 383  HOH  HT      1   4.17000000e-01 1.00800           0
     1688 WATR 383  HOH  HT      1   4.17000000e-01 1.00800           0
-    1689 WATR 383  HOH  HT      1   4.17000000e-01 1.00800           0
-    1690 WATR 384  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1689 WATR 384  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1690 WATR 384  HOH  HT      1   4.17000000e-01 1.00800           0
     1691 WATR 384  HOH  HT      1   4.17000000e-01 1.00800           0
-    1692 WATR 384  HOH  HT      1   4.17000000e-01 1.00800           0
-    1693 WATR 385  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1692 WATR 385  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1693 WATR 385  HOH  HT      1   4.17000000e-01 1.00800           0
     1694 WATR 385  HOH  HT      1   4.17000000e-01 1.00800           0
-    1695 WATR 385  HOH  HT      1   4.17000000e-01 1.00800           0
-    1696 WATR 386  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1695 WATR 386  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1696 WATR 386  HOH  HT      1   4.17000000e-01 1.00800           0
     1697 WATR 386  HOH  HT      1   4.17000000e-01 1.00800           0
-    1698 WATR 386  HOH  HT      1   4.17000000e-01 1.00800           0
-    1699 WATR 387  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1698 WATR 387  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1699 WATR 387  HOH  HT      1   4.17000000e-01 1.00800           0
     1700 WATR 387  HOH  HT      1   4.17000000e-01 1.00800           0
-    1701 WATR 387  HOH  HT      1   4.17000000e-01 1.00800           0
-    1702 WATR 388  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1701 WATR 388  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1702 WATR 388  HOH  HT      1   4.17000000e-01 1.00800           0
     1703 WATR 388  HOH  HT      1   4.17000000e-01 1.00800           0
-    1704 WATR 388  HOH  HT      1   4.17000000e-01 1.00800           0
-    1705 WATR 389  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1704 WATR 389  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1705 WATR 389  HOH  HT      1   4.17000000e-01 1.00800           0
     1706 WATR 389  HOH  HT      1   4.17000000e-01 1.00800           0
-    1707 WATR 389  HOH  HT      1   4.17000000e-01 1.00800           0
-    1708 WATR 390  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1707 WATR 390  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1708 WATR 390  HOH  HT      1   4.17000000e-01 1.00800           0
     1709 WATR 390  HOH  HT      1   4.17000000e-01 1.00800           0
-    1710 WATR 390  HOH  HT      1   4.17000000e-01 1.00800           0
-    1711 WATR 391  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1710 WATR 391  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1711 WATR 391  HOH  HT      1   4.17000000e-01 1.00800           0
     1712 WATR 391  HOH  HT      1   4.17000000e-01 1.00800           0
-    1713 WATR 391  HOH  HT      1   4.17000000e-01 1.00800           0
-    1714 WATR 392  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1713 WATR 392  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1714 WATR 392  HOH  HT      1   4.17000000e-01 1.00800           0
     1715 WATR 392  HOH  HT      1   4.17000000e-01 1.00800           0
-    1716 WATR 392  HOH  HT      1   4.17000000e-01 1.00800           0
-    1717 WATR 393  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1716 WATR 393  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1717 WATR 393  HOH  HT      1   4.17000000e-01 1.00800           0
     1718 WATR 393  HOH  HT      1   4.17000000e-01 1.00800           0
-    1719 WATR 393  HOH  HT      1   4.17000000e-01 1.00800           0
-    1720 WATR 394  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1719 WATR 394  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1720 WATR 394  HOH  HT      1   4.17000000e-01 1.00800           0
     1721 WATR 394  HOH  HT      1   4.17000000e-01 1.00800           0
-    1722 WATR 394  HOH  HT      1   4.17000000e-01 1.00800           0
+    1722 SALT 13   ION  SOD    90   1.00000000e+00 22.9897           0
     1723 WATR 395  HOH  OT     70  -8.34000000e-01 15.9994           0
     1724 WATR 395  HOH  HT      1   4.17000000e-01 1.00800           0
     1725 WATR 395  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -1892,62 +1892,62 @@ PSF
     1885 WATR 449  HOH  OT     70  -8.34000000e-01 15.9994           0
     1886 WATR 449  HOH  HT      1   4.17000000e-01 1.00800           0
     1887 WATR 449  HOH  HT      1   4.17000000e-01 1.00800           0
-    1888 WATR 450  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1889 WATR 450  HOH  HT      1   4.17000000e-01 1.00800           0
+    1888 SALT 14   ION  SOD    90   1.00000000e+00 22.9897           0
+    1889 WATR 450  HOH  OT     70  -8.34000000e-01 15.9994           0
     1890 WATR 450  HOH  HT      1   4.17000000e-01 1.00800           0
-    1891 WATR 451  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1892 WATR 451  HOH  HT      1   4.17000000e-01 1.00800           0
+    1891 WATR 450  HOH  HT      1   4.17000000e-01 1.00800           0
+    1892 WATR 451  HOH  OT     70  -8.34000000e-01 15.9994           0
     1893 WATR 451  HOH  HT      1   4.17000000e-01 1.00800           0
-    1894 WATR 452  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1895 WATR 452  HOH  HT      1   4.17000000e-01 1.00800           0
-    1896 WATR 452  HOH  HT      1   4.17000000e-01 1.00800           0
-    1897 WATR 453  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1898 WATR 453  HOH  HT      1   4.17000000e-01 1.00800           0
-    1899 WATR 453  HOH  HT      1   4.17000000e-01 1.00800           0
-    1900 WATR 454  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1901 WATR 454  HOH  HT      1   4.17000000e-01 1.00800           0
-    1902 WATR 454  HOH  HT      1   4.17000000e-01 1.00800           0
-    1903 WATR 455  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1904 WATR 455  HOH  HT      1   4.17000000e-01 1.00800           0
-    1905 WATR 455  HOH  HT      1   4.17000000e-01 1.00800           0
-    1906 WATR 456  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1907 WATR 456  HOH  HT      1   4.17000000e-01 1.00800           0
-    1908 WATR 456  HOH  HT      1   4.17000000e-01 1.00800           0
-    1909 WATR 457  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1910 WATR 457  HOH  HT      1   4.17000000e-01 1.00800           0
-    1911 WATR 457  HOH  HT      1   4.17000000e-01 1.00800           0
-    1912 SALT 14   ION  SOD    90   1.00000000e+00 22.9897           0
-    1913 WATR 458  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1914 WATR 458  HOH  HT      1   4.17000000e-01 1.00800           0
+    1894 WATR 451  HOH  HT      1   4.17000000e-01 1.00800           0
+    1895 SALT 15   ION  SOD    90   1.00000000e+00 22.9897           0
+    1896 WATR 452  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1897 WATR 452  HOH  HT      1   4.17000000e-01 1.00800           0
+    1898 WATR 452  HOH  HT      1   4.17000000e-01 1.00800           0
+    1899 WATR 453  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1900 WATR 453  HOH  HT      1   4.17000000e-01 1.00800           0
+    1901 WATR 453  HOH  HT      1   4.17000000e-01 1.00800           0
+    1902 WATR 454  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1903 WATR 454  HOH  HT      1   4.17000000e-01 1.00800           0
+    1904 WATR 454  HOH  HT      1   4.17000000e-01 1.00800           0
+    1905 WATR 455  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1906 WATR 455  HOH  HT      1   4.17000000e-01 1.00800           0
+    1907 WATR 455  HOH  HT      1   4.17000000e-01 1.00800           0
+    1908 WATR 456  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1909 WATR 456  HOH  HT      1   4.17000000e-01 1.00800           0
+    1910 WATR 456  HOH  HT      1   4.17000000e-01 1.00800           0
+    1911 WATR 457  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1912 WATR 457  HOH  HT      1   4.17000000e-01 1.00800           0
+    1913 WATR 457  HOH  HT      1   4.17000000e-01 1.00800           0
+    1914 WATR 458  HOH  OT     70  -8.34000000e-01 15.9994           0
     1915 WATR 458  HOH  HT      1   4.17000000e-01 1.00800           0
-    1916 WATR 459  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1917 WATR 459  HOH  HT      1   4.17000000e-01 1.00800           0
+    1916 WATR 458  HOH  HT      1   4.17000000e-01 1.00800           0
+    1917 WATR 459  HOH  OT     70  -8.34000000e-01 15.9994           0
     1918 WATR 459  HOH  HT      1   4.17000000e-01 1.00800           0
-    1919 WATR 460  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1920 WATR 460  HOH  HT      1   4.17000000e-01 1.00800           0
+    1919 WATR 459  HOH  HT      1   4.17000000e-01 1.00800           0
+    1920 WATR 460  HOH  OT     70  -8.34000000e-01 15.9994           0
     1921 WATR 460  HOH  HT      1   4.17000000e-01 1.00800           0
-    1922 WATR 461  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1923 WATR 461  HOH  HT      1   4.17000000e-01 1.00800           0
+    1922 WATR 460  HOH  HT      1   4.17000000e-01 1.00800           0
+    1923 WATR 461  HOH  OT     70  -8.34000000e-01 15.9994           0
     1924 WATR 461  HOH  HT      1   4.17000000e-01 1.00800           0
-    1925 WATR 462  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1926 WATR 462  HOH  HT      1   4.17000000e-01 1.00800           0
+    1925 WATR 461  HOH  HT      1   4.17000000e-01 1.00800           0
+    1926 WATR 462  HOH  OT     70  -8.34000000e-01 15.9994           0
     1927 WATR 462  HOH  HT      1   4.17000000e-01 1.00800           0
-    1928 WATR 463  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1929 WATR 463  HOH  HT      1   4.17000000e-01 1.00800           0
+    1928 WATR 462  HOH  HT      1   4.17000000e-01 1.00800           0
+    1929 WATR 463  HOH  OT     70  -8.34000000e-01 15.9994           0
     1930 WATR 463  HOH  HT      1   4.17000000e-01 1.00800           0
-    1931 WATR 464  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1932 WATR 464  HOH  HT      1   4.17000000e-01 1.00800           0
+    1931 WATR 463  HOH  HT      1   4.17000000e-01 1.00800           0
+    1932 WATR 464  HOH  OT     70  -8.34000000e-01 15.9994           0
     1933 WATR 464  HOH  HT      1   4.17000000e-01 1.00800           0
-    1934 WATR 465  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1935 WATR 465  HOH  HT      1   4.17000000e-01 1.00800           0
+    1934 WATR 464  HOH  HT      1   4.17000000e-01 1.00800           0
+    1935 WATR 465  HOH  OT     70  -8.34000000e-01 15.9994           0
     1936 WATR 465  HOH  HT      1   4.17000000e-01 1.00800           0
-    1937 WATR 466  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1938 WATR 466  HOH  HT      1   4.17000000e-01 1.00800           0
+    1937 WATR 465  HOH  HT      1   4.17000000e-01 1.00800           0
+    1938 WATR 466  HOH  OT     70  -8.34000000e-01 15.9994           0
     1939 WATR 466  HOH  HT      1   4.17000000e-01 1.00800           0
-    1940 WATR 467  HOH  OT     70  -8.34000000e-01 15.9994           0
-    1941 WATR 467  HOH  HT      1   4.17000000e-01 1.00800           0
+    1940 WATR 466  HOH  HT      1   4.17000000e-01 1.00800           0
+    1941 WATR 467  HOH  OT     70  -8.34000000e-01 15.9994           0
     1942 WATR 467  HOH  HT      1   4.17000000e-01 1.00800           0
-    1943 SALT 15   ION  SOD    90   1.00000000e+00 22.9897           0
+    1943 WATR 467  HOH  HT      1   4.17000000e-01 1.00800           0
     1944 WATR 468  HOH  OT     70  -8.34000000e-01 15.9994           0
     1945 WATR 468  HOH  HT      1   4.17000000e-01 1.00800           0
     1946 WATR 468  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -1960,13 +1960,13 @@ PSF
     1953 WATR 471  HOH  OT     70  -8.34000000e-01 15.9994           0
     1954 WATR 471  HOH  HT      1   4.17000000e-01 1.00800           0
     1955 WATR 471  HOH  HT      1   4.17000000e-01 1.00800           0
-    1956 SALT 16   ION  SOD    90   1.00000000e+00 22.9897           0
-    1957 WATR 472  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1956 WATR 472  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1957 WATR 472  HOH  HT      1   4.17000000e-01 1.00800           0
     1958 WATR 472  HOH  HT      1   4.17000000e-01 1.00800           0
-    1959 WATR 472  HOH  HT      1   4.17000000e-01 1.00800           0
-    1960 WATR 473  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1959 WATR 473  HOH  OT     70  -8.34000000e-01 15.9994           0
+    1960 WATR 473  HOH  HT      1   4.17000000e-01 1.00800           0
     1961 WATR 473  HOH  HT      1   4.17000000e-01 1.00800           0
-    1962 WATR 473  HOH  HT      1   4.17000000e-01 1.00800           0
+    1962 SALT 16   ION  SOD    90   1.00000000e+00 22.9897           0
     1963 WATR 474  HOH  OT     70  -8.34000000e-01 15.9994           0
     1964 WATR 474  HOH  HT      1   4.17000000e-01 1.00800           0
     1965 WATR 474  HOH  HT      1   4.17000000e-01 1.00800           0
@@ -2127,23 +2127,23 @@ PSF
      573     574     573     575     576     577     576     578
      579     580     579     581     582     583     582     584
      585     586     585     587     588     589     588     590
-     592     593     592     594     595     596     595     597
-     598     599     598     600     601     602     601     603
-     604     605     604     606     607     608     607     609
-     610     611     610     612     613     614     613     615
-     616     617     616     618     619     620     619     621
-     622     623     622     624     625     626     625     627
-     628     629     628     630     631     632     631     633
-     634     635     634     636     637     638     637     639
-     640     641     640     642     643     644     643     645
-     646     647     646     648     649     650     649     651
-     652     653     652     654     655     656     655     657
-     658     659     658     660     661     662     661     663
-     664     665     664     666     667     668     667     669
-     670     671     670     672     673     674     673     675
-     676     677     676     678     679     680     679     681
-     682     683     682     684     685     686     685     687
-     688     689     688     690     691     692     691     693
+     591     592     591     593     594     595     594     596
+     597     598     597     599     600     601     600     602
+     603     604     603     605     606     607     606     608
+     609     610     609     611     612     613     612     614
+     615     616     615     617     618     619     618     620
+     621     622     621     623     624     625     624     626
+     627     628     627     629     630     631     630     632
+     633     634     633     635     636     637     636     638
+     639     640     639     641     642     643     642     644
+     645     646     645     647     648     649     648     650
+     651     652     651     653     654     655     654     656
+     657     658     657     659     660     661     660     662
+     663     664     663     665     666     667     666     668
+     669     670     669     671     672     673     672     674
+     675     676     675     677     678     679     678     680
+     681     682     681     683     684     685     684     686
+     687     688     687     689     690     691     690     692
      694     695     694     696     697     698     697     699
      700     701     700     702     703     704     703     705
      706     707     706     708     709     710     709     711
@@ -2164,35 +2164,35 @@ PSF
      796     797     796     798     799     800     799     801
      802     803     802     804     805     806     805     807
      808     809     808     810     811     812     811     813
-     814     815     814     816     817     818     817     819
-     820     821     820     822     823     824     823     825
-     826     827     826     828     829     830     829     831
-     832     833     832     834     835     836     835     837
-     838     839     838     840     841     842     841     843
-     844     845     844     846     848     849     848     850
+     815     816     815     817     818     819     818     820
+     821     822     821     823     824     825     824     826
+     827     828     827     829     830     831     830     832
+     833     834     833     835     836     837     836     838
+     839     840     839     841     842     843     842     844
+     845     846     845     847     848     849     848     850
      851     852     851     853     854     855     854     856
-     857     858     857     859     861     862     861     863
+     857     858     857     859     860     861     860     862
      864     865     864     866     867     868     867     869
      870     871     870     872     873     874     873     875
      876     877     876     878     879     880     879     881
      882     883     882     884     885     886     885     887
      888     889     888     890     891     892     891     893
      894     895     894     896     897     898     897     899
-     900     901     900     902     904     905     904     906
-     907     908     907     909     910     911     910     912
-     913     914     913     915     916     917     916     918
-     919     920     919     921     922     923     922     924
-     925     926     925     927     928     929     928     930
-     931     932     931     933     934     935     934     936
-     937     938     937     939     940     941     940     942
-     943     944     943     945     946     947     946     948
-     949     950     949     951     952     953     952     954
-     955     956     955     957     959     960     959     961
-     962     963     962     964     965     966     965     967
-     968     969     968     970     971     972     971     973
-     974     975     974     976     977     978     977     979
-     980     981     980     982     983     984     983     985
-     986     987     986     988     989     990     989     991
+     900     901     900     902     903     904     903     905
+     906     907     906     908     909     910     909     911
+     912     913     912     914     915     916     915     917
+     918     919     918     920     921     922     921     923
+     924     925     924     926     927     928     927     929
+     930     931     930     932     933     934     933     935
+     936     937     936     938     939     940     939     941
+     942     943     942     944     945     946     945     947
+     948     949     948     950     951     952     951     953
+     954     955     954     956     957     958     957     959
+     960     961     960     962     963     964     963     965
+     966     967     966     968     969     970     969     971
+     972     973     972     974     975     976     975     977
+     978     979     978     980     981     982     981     983
+     985     986     985     987     988     989     988     990
      992     993     992     994     995     996     995     997
      998     999     998    1000    1001    1002    1001    1003
     1004    1005    1004    1006    1007    1008    1007    1009
@@ -2200,97 +2200,97 @@ PSF
     1016    1017    1016    1018    1019    1020    1019    1021
     1022    1023    1022    1024    1025    1026    1025    1027
     1028    1029    1028    1030    1031    1032    1031    1033
-    1034    1035    1034    1036    1038    1039    1038    1040
-    1041    1042    1041    1043    1044    1045    1044    1046
-    1047    1048    1047    1049    1050    1051    1050    1052
-    1053    1054    1053    1055    1056    1057    1056    1058
-    1059    1060    1059    1061    1062    1063    1062    1064
-    1065    1066    1065    1067    1068    1069    1068    1070
-    1071    1072    1071    1073    1074    1075    1074    1076
-    1077    1078    1077    1079    1080    1081    1080    1082
-    1083    1084    1083    1085    1086    1087    1086    1088
-    1089    1090    1089    1091    1092    1093    1092    1094
+    1034    1035    1034    1036    1037    1038    1037    1039
+    1040    1041    1040    1042    1043    1044    1043    1045
+    1046    1047    1046    1048    1049    1050    1049    1051
+    1052    1053    1052    1054    1055    1056    1055    1057
+    1058    1059    1058    1060    1061    1062    1061    1063
+    1064    1065    1064    1066    1067    1068    1067    1069
+    1070    1071    1070    1072    1073    1074    1073    1075
+    1076    1077    1076    1078    1079    1080    1079    1081
+    1082    1083    1082    1084    1085    1086    1085    1087
+    1088    1089    1088    1090    1091    1092    1091    1093
     1095    1096    1095    1097    1098    1099    1098    1100
     1101    1102    1101    1103    1104    1105    1104    1106
     1107    1108    1107    1109    1110    1111    1110    1112
     1113    1114    1113    1115    1116    1117    1116    1118
     1119    1120    1119    1121    1122    1123    1122    1124
-    1125    1126    1125    1127    1128    1129    1128    1130
-    1131    1132    1131    1133    1134    1135    1134    1136
-    1137    1138    1137    1139    1140    1141    1140    1142
-    1143    1144    1143    1145    1146    1147    1146    1148
-    1149    1150    1149    1151    1152    1153    1152    1154
-    1155    1156    1155    1157    1158    1159    1158    1160
-    1161    1162    1161    1163    1164    1165    1164    1166
-    1167    1168    1167    1169    1170    1171    1170    1172
-    1173    1174    1173    1175    1176    1177    1176    1178
-    1179    1180    1179    1181    1182    1183    1182    1184
-    1185    1186    1185    1187    1188    1189    1188    1190
-    1191    1192    1191    1193    1194    1195    1194    1196
-    1197    1198    1197    1199    1200    1201    1200    1202
-    1203    1204    1203    1205    1206    1207    1206    1208
-    1209    1210    1209    1211    1212    1213    1212    1214
-    1215    1216    1215    1217    1218    1219    1218    1220
-    1221    1222    1221    1223    1224    1225    1224    1226
-    1227    1228    1227    1229    1230    1231    1230    1232
-    1233    1234    1233    1235    1236    1237    1236    1238
-    1239    1240    1239    1241    1242    1243    1242    1244
-    1245    1246    1245    1247    1248    1249    1248    1250
-    1251    1252    1251    1253    1254    1255    1254    1256
-    1257    1258    1257    1259    1261    1262    1261    1263
-    1264    1265    1264    1266    1267    1268    1267    1269
-    1270    1271    1270    1272    1273    1274    1273    1275
-    1276    1277    1276    1278    1279    1280    1279    1281
-    1282    1283    1282    1284    1285    1286    1285    1287
-    1288    1289    1288    1290    1291    1292    1291    1293
-    1294    1295    1294    1296    1297    1298    1297    1299
-    1300    1301    1300    1302    1303    1304    1303    1305
-    1306    1307    1306    1308    1309    1310    1309    1311
-    1313    1314    1313    1315    1316    1317    1316    1318
-    1319    1320    1319    1321    1322    1323    1322    1324
-    1325    1326    1325    1327    1328    1329    1328    1330
-    1331    1332    1331    1333    1334    1335    1334    1336
-    1337    1338    1337    1339    1340    1341    1340    1342
-    1343    1344    1343    1345    1346    1347    1346    1348
-    1349    1350    1349    1351    1352    1353    1352    1354
-    1355    1356    1355    1357    1358    1359    1358    1360
-    1361    1362    1361    1363    1364    1365    1364    1366
-    1367    1368    1367    1369    1370    1371    1370    1372
-    1373    1374    1373    1375    1376    1377    1376    1378
-    1379    1380    1379    1381    1382    1383    1382    1384
-    1385    1386    1385    1387    1388    1389    1388    1390
-    1391    1392    1391    1393    1394    1395    1394    1396
-    1397    1398    1397    1399    1400    1401    1400    1402
-    1403    1404    1403    1405    1406    1407    1406    1408
-    1409    1410    1409    1411    1412    1413    1412    1414
-    1415    1416    1415    1417    1418    1419    1418    1420
-    1421    1422    1421    1423    1424    1425    1424    1426
-    1427    1428    1427    1429    1430    1431    1430    1432
-    1433    1434    1433    1435    1436    1437    1436    1438
-    1439    1440    1439    1441    1442    1443    1442    1444
-    1446    1447    1446    1448    1449    1450    1449    1451
-    1452    1453    1452    1454    1455    1456    1455    1457
-    1458    1459    1458    1460    1461    1462    1461    1463
-    1464    1465    1464    1466    1467    1468    1467    1469
-    1470    1471    1470    1472    1473    1474    1473    1475
-    1476    1477    1476    1478    1479    1480    1479    1481
-    1482    1483    1482    1484    1485    1486    1485    1487
-    1488    1489    1488    1490    1491    1492    1491    1493
-    1494    1495    1494    1496    1497    1498    1497    1499
-    1501    1502    1501    1503    1504    1505    1504    1506
-    1507    1508    1507    1509    1510    1511    1510    1512
-    1513    1514    1513    1515    1516    1517    1516    1518
-    1519    1520    1519    1521    1522    1523    1522    1524
-    1525    1526    1525    1527    1528    1529    1528    1530
-    1531    1532    1531    1533    1534    1535    1534    1536
-    1537    1538    1537    1539    1540    1541    1540    1542
-    1543    1544    1543    1545    1546    1547    1546    1548
-    1549    1550    1549    1551    1552    1553    1552    1554
-    1555    1556    1555    1557    1558    1559    1558    1560
-    1561    1562    1561    1563    1564    1565    1564    1566
-    1567    1568    1567    1569    1570    1571    1570    1572
-    1574    1575    1574    1576    1577    1578    1577    1579
-    1580    1581    1580    1582    1583    1584    1583    1585
+    1126    1127    1126    1128    1129    1130    1129    1131
+    1132    1133    1132    1134    1135    1136    1135    1137
+    1138    1139    1138    1140    1141    1142    1141    1143
+    1144    1145    1144    1146    1147    1148    1147    1149
+    1150    1151    1150    1152    1153    1154    1153    1155
+    1156    1157    1156    1158    1159    1160    1159    1161
+    1162    1163    1162    1164    1165    1166    1165    1167
+    1168    1169    1168    1170    1171    1172    1171    1173
+    1174    1175    1174    1176    1177    1178    1177    1179
+    1180    1181    1180    1182    1183    1184    1183    1185
+    1186    1187    1186    1188    1189    1190    1189    1191
+    1192    1193    1192    1194    1195    1196    1195    1197
+    1198    1199    1198    1200    1201    1202    1201    1203
+    1205    1206    1205    1207    1208    1209    1208    1210
+    1211    1212    1211    1213    1214    1215    1214    1216
+    1218    1219    1218    1220    1221    1222    1221    1223
+    1224    1225    1224    1226    1227    1228    1227    1229
+    1230    1231    1230    1232    1233    1234    1233    1235
+    1236    1237    1236    1238    1239    1240    1239    1241
+    1242    1243    1242    1244    1245    1246    1245    1247
+    1248    1249    1248    1250    1251    1252    1251    1253
+    1254    1255    1254    1256    1257    1258    1257    1259
+    1260    1261    1260    1262    1263    1264    1263    1265
+    1266    1267    1266    1268    1269    1270    1269    1271
+    1272    1273    1272    1274    1275    1276    1275    1277
+    1278    1279    1278    1280    1281    1282    1281    1283
+    1284    1285    1284    1286    1287    1288    1287    1289
+    1290    1291    1290    1292    1293    1294    1293    1295
+    1296    1297    1296    1298    1299    1300    1299    1301
+    1302    1303    1302    1304    1305    1306    1305    1307
+    1308    1309    1308    1310    1311    1312    1311    1313
+    1314    1315    1314    1316    1317    1318    1317    1319
+    1320    1321    1320    1322    1323    1324    1323    1325
+    1326    1327    1326    1328    1329    1330    1329    1331
+    1332    1333    1332    1334    1335    1336    1335    1337
+    1338    1339    1338    1340    1341    1342    1341    1343
+    1344    1345    1344    1346    1348    1349    1348    1350
+    1351    1352    1351    1353    1354    1355    1354    1356
+    1357    1358    1357    1359    1360    1361    1360    1362
+    1363    1364    1363    1365    1366    1367    1366    1368
+    1369    1370    1369    1371    1372    1373    1372    1374
+    1375    1376    1375    1377    1378    1379    1378    1380
+    1381    1382    1381    1383    1384    1385    1384    1386
+    1387    1388    1387    1389    1390    1391    1390    1392
+    1393    1394    1393    1395    1396    1397    1396    1398
+    1399    1400    1399    1401    1402    1403    1402    1404
+    1405    1406    1405    1407    1408    1409    1408    1410
+    1411    1412    1411    1413    1414    1415    1414    1416
+    1417    1418    1417    1419    1420    1421    1420    1422
+    1423    1424    1423    1425    1426    1427    1426    1428
+    1429    1430    1429    1431    1432    1433    1432    1434
+    1435    1436    1435    1437    1439    1440    1439    1441
+    1442    1443    1442    1444    1445    1446    1445    1447
+    1449    1450    1449    1451    1452    1453    1452    1454
+    1455    1456    1455    1457    1458    1459    1458    1460
+    1461    1462    1461    1463    1464    1465    1464    1466
+    1467    1468    1467    1469    1470    1471    1470    1472
+    1473    1474    1473    1475    1476    1477    1476    1478
+    1479    1480    1479    1481    1482    1483    1482    1484
+    1485    1486    1485    1487    1488    1489    1488    1490
+    1491    1492    1491    1493    1494    1495    1494    1496
+    1497    1498    1497    1499    1500    1501    1500    1502
+    1503    1504    1503    1505    1506    1507    1506    1508
+    1509    1510    1509    1511    1512    1513    1512    1514
+    1515    1516    1515    1517    1518    1519    1518    1520
+    1521    1522    1521    1523    1524    1525    1524    1526
+    1527    1528    1527    1529    1530    1531    1530    1532
+    1533    1534    1533    1535    1536    1537    1536    1538
+    1539    1540    1539    1541    1542    1543    1542    1544
+    1545    1546    1545    1547    1548    1549    1548    1550
+    1551    1552    1551    1553    1554    1555    1554    1556
+    1557    1558    1557    1559    1560    1561    1560    1562
+    1563    1564    1563    1565    1566    1567    1566    1568
+    1569    1570    1569    1571    1572    1573    1572    1574
+    1575    1576    1575    1577    1578    1579    1578    1580
+    1581    1582    1581    1583    1584    1585    1584    1586
     1587    1588    1587    1589    1590    1591    1590    1592
     1593    1594    1593    1595    1596    1597    1596    1598
     1599    1600    1599    1601    1602    1603    1602    1604
@@ -2301,19 +2301,19 @@ PSF
     1629    1630    1629    1631    1632    1633    1632    1634
     1635    1636    1635    1637    1638    1639    1638    1640
     1641    1642    1641    1643    1644    1645    1644    1646
-    1647    1648    1647    1649    1651    1652    1651    1653
-    1654    1655    1654    1656    1657    1658    1657    1659
-    1660    1661    1660    1662    1663    1664    1663    1665
-    1666    1667    1666    1668    1669    1670    1669    1671
-    1672    1673    1672    1674    1675    1676    1675    1677
-    1678    1679    1678    1680    1681    1682    1681    1683
-    1684    1685    1684    1686    1687    1688    1687    1689
-    1690    1691    1690    1692    1693    1694    1693    1695
-    1696    1697    1696    1698    1699    1700    1699    1701
-    1702    1703    1702    1704    1705    1706    1705    1707
-    1708    1709    1708    1710    1711    1712    1711    1713
-    1714    1715    1714    1716    1717    1718    1717    1719
-    1720    1721    1720    1722    1723    1724    1723    1725
+    1647    1648    1647    1649    1650    1651    1650    1652
+    1653    1654    1653    1655    1656    1657    1656    1658
+    1659    1660    1659    1661    1662    1663    1662    1664
+    1665    1666    1665    1667    1668    1669    1668    1670
+    1671    1672    1671    1673    1674    1675    1674    1676
+    1677    1678    1677    1679    1680    1681    1680    1682
+    1683    1684    1683    1685    1686    1687    1686    1688
+    1689    1690    1689    1691    1692    1693    1692    1694
+    1695    1696    1695    1697    1698    1699    1698    1700
+    1701    1702    1701    1703    1704    1705    1704    1706
+    1707    1708    1707    1709    1710    1711    1710    1712
+    1713    1714    1713    1715    1716    1717    1716    1718
+    1719    1720    1719    1721    1723    1724    1723    1725
     1726    1727    1726    1728    1729    1730    1729    1731
     1732    1733    1732    1734    1735    1736    1735    1737
     1738    1739    1738    1740    1741    1742    1741    1743
@@ -2341,18 +2341,18 @@ PSF
     1870    1871    1870    1872    1873    1874    1873    1875
     1876    1877    1876    1878    1879    1880    1879    1881
     1882    1883    1882    1884    1885    1886    1885    1887
-    1888    1889    1888    1890    1891    1892    1891    1893
-    1894    1895    1894    1896    1897    1898    1897    1899
-    1900    1901    1900    1902    1903    1904    1903    1905
-    1906    1907    1906    1908    1909    1910    1909    1911
-    1913    1914    1913    1915    1916    1917    1916    1918
-    1919    1920    1919    1921    1922    1923    1922    1924
-    1925    1926    1925    1927    1928    1929    1928    1930
-    1931    1932    1931    1933    1934    1935    1934    1936
-    1937    1938    1937    1939    1940    1941    1940    1942
+    1889    1890    1889    1891    1892    1893    1892    1894
+    1896    1897    1896    1898    1899    1900    1899    1901
+    1902    1903    1902    1904    1905    1906    1905    1907
+    1908    1909    1908    1910    1911    1912    1911    1913
+    1914    1915    1914    1916    1917    1918    1917    1919
+    1920    1921    1920    1922    1923    1924    1923    1925
+    1926    1927    1926    1928    1929    1930    1929    1931
+    1932    1933    1932    1934    1935    1936    1935    1937
+    1938    1939    1938    1940    1941    1942    1941    1943
     1944    1945    1944    1946    1947    1948    1947    1949
     1950    1951    1950    1952    1953    1954    1953    1955
-    1957    1958    1957    1959    1960    1961    1960    1962
+    1956    1957    1956    1958    1959    1960    1959    1961
     1963    1964    1963    1965    1966    1967    1966    1968
 
     1491 !NTHETA: angles
@@ -2701,18 +2701,18 @@ PSF
      559     558     560     562     561     563     565     564     566
      568     567     569     571     570     572     574     573     575
      577     576     578     580     579     581     583     582     584
-     586     585     587     589     588     590     593     592     594
-     596     595     597     599     598     600     602     601     603
-     605     604     606     608     607     609     611     610     612
-     614     613     615     617     616     618     620     619     621
-     623     622     624     626     625     627     629     628     630
-     632     631     633     635     634     636     638     637     639
-     641     640     642     644     643     645     647     646     648
-     650     649     651     653     652     654     656     655     657
-     659     658     660     662     661     663     665     664     666
-     668     667     669     671     670     672     674     673     675
-     677     676     678     680     679     681     683     682     684
-     686     685     687     689     688     690     692     691     693
+     586     585     587     589     588     590     592     591     593
+     595     594     596     598     597     599     601     600     602
+     604     603     605     607     606     608     610     609     611
+     613     612     614     616     615     617     619     618     620
+     622     621     623     625     624     626     628     627     629
+     631     630     632     634     633     635     637     636     638
+     640     639     641     643     642     644     646     645     647
+     649     648     650     652     651     653     655     654     656
+     658     657     659     661     660     662     664     663     665
+     667     666     668     670     669     671     673     672     674
+     676     675     677     679     678     680     682     681     683
+     685     684     686     688     687     689     691     690     692
      695     694     696     698     697     699     701     700     702
      704     703     705     707     706     708     710     709     711
      713     712     714     716     715     717     719     718     720
@@ -2726,91 +2726,91 @@ PSF
      785     784     786     788     787     789     791     790     792
      794     793     795     797     796     798     800     799     801
      803     802     804     806     805     807     809     808     810
-     812     811     813     815     814     816     818     817     819
-     821     820     822     824     823     825     827     826     828
-     830     829     831     833     832     834     836     835     837
-     839     838     840     842     841     843     845     844     846
+     812     811     813     816     815     817     819     818     820
+     822     821     823     825     824     826     828     827     829
+     831     830     832     834     833     835     837     836     838
+     840     839     841     843     842     844     846     845     847
      849     848     850     852     851     853     855     854     856
-     858     857     859     862     861     863     865     864     866
+     858     857     859     861     860     862     865     864     866
      868     867     869     871     870     872     874     873     875
      877     876     878     880     879     881     883     882     884
      886     885     887     889     888     890     892     891     893
      895     894     896     898     897     899     901     900     902
-     905     904     906     908     907     909     911     910     912
-     914     913     915     917     916     918     920     919     921
-     923     922     924     926     925     927     929     928     930
-     932     931     933     935     934     936     938     937     939
-     941     940     942     944     943     945     947     946     948
-     950     949     951     953     952     954     956     955     957
-     960     959     961     963     962     964     966     965     967
-     969     968     970     972     971     973     975     974     976
-     978     977     979     981     980     982     984     983     985
-     987     986     988     990     989     991     993     992     994
+     904     903     905     907     906     908     910     909     911
+     913     912     914     916     915     917     919     918     920
+     922     921     923     925     924     926     928     927     929
+     931     930     932     934     933     935     937     936     938
+     940     939     941     943     942     944     946     945     947
+     949     948     950     952     951     953     955     954     956
+     958     957     959     961     960     962     964     963     965
+     967     966     968     970     969     971     973     972     974
+     976     975     977     979     978     980     982     981     983
+     986     985     987     989     988     990     993     992     994
      996     995     997     999     998    1000    1002    1001    1003
     1005    1004    1006    1008    1007    1009    1011    1010    1012
     1014    1013    1015    1017    1016    1018    1020    1019    1021
     1023    1022    1024    1026    1025    1027    1029    1028    1030
-    1032    1031    1033    1035    1034    1036    1039    1038    1040
-    1042    1041    1043    1045    1044    1046    1048    1047    1049
-    1051    1050    1052    1054    1053    1055    1057    1056    1058
-    1060    1059    1061    1063    1062    1064    1066    1065    1067
-    1069    1068    1070    1072    1071    1073    1075    1074    1076
-    1078    1077    1079    1081    1080    1082    1084    1083    1085
-    1087    1086    1088    1090    1089    1091    1093    1092    1094
+    1032    1031    1033    1035    1034    1036    1038    1037    1039
+    1041    1040    1042    1044    1043    1045    1047    1046    1048
+    1050    1049    1051    1053    1052    1054    1056    1055    1057
+    1059    1058    1060    1062    1061    1063    1065    1064    1066
+    1068    1067    1069    1071    1070    1072    1074    1073    1075
+    1077    1076    1078    1080    1079    1081    1083    1082    1084
+    1086    1085    1087    1089    1088    1090    1092    1091    1093
     1096    1095    1097    1099    1098    1100    1102    1101    1103
     1105    1104    1106    1108    1107    1109    1111    1110    1112
     1114    1113    1115    1117    1116    1118    1120    1119    1121
-    1123    1122    1124    1126    1125    1127    1129    1128    1130
-    1132    1131    1133    1135    1134    1136    1138    1137    1139
-    1141    1140    1142    1144    1143    1145    1147    1146    1148
-    1150    1149    1151    1153    1152    1154    1156    1155    1157
-    1159    1158    1160    1162    1161    1163    1165    1164    1166
-    1168    1167    1169    1171    1170    1172    1174    1173    1175
-    1177    1176    1178    1180    1179    1181    1183    1182    1184
-    1186    1185    1187    1189    1188    1190    1192    1191    1193
-    1195    1194    1196    1198    1197    1199    1201    1200    1202
-    1204    1203    1205    1207    1206    1208    1210    1209    1211
-    1213    1212    1214    1216    1215    1217    1219    1218    1220
-    1222    1221    1223    1225    1224    1226    1228    1227    1229
-    1231    1230    1232    1234    1233    1235    1237    1236    1238
-    1240    1239    1241    1243    1242    1244    1246    1245    1247
-    1249    1248    1250    1252    1251    1253    1255    1254    1256
-    1258    1257    1259    1262    1261    1263    1265    1264    1266
-    1268    1267    1269    1271    1270    1272    1274    1273    1275
-    1277    1276    1278    1280    1279    1281    1283    1282    1284
-    1286    1285    1287    1289    1288    1290    1292    1291    1293
-    1295    1294    1296    1298    1297    1299    1301    1300    1302
-    1304    1303    1305    1307    1306    1308    1310    1309    1311
-    1314    1313    1315    1317    1316    1318    1320    1319    1321
-    1323    1322    1324    1326    1325    1327    1329    1328    1330
-    1332    1331    1333    1335    1334    1336    1338    1337    1339
-    1341    1340    1342    1344    1343    1345    1347    1346    1348
-    1350    1349    1351    1353    1352    1354    1356    1355    1357
-    1359    1358    1360    1362    1361    1363    1365    1364    1366
-    1368    1367    1369    1371    1370    1372    1374    1373    1375
-    1377    1376    1378    1380    1379    1381    1383    1382    1384
-    1386    1385    1387    1389    1388    1390    1392    1391    1393
-    1395    1394    1396    1398    1397    1399    1401    1400    1402
-    1404    1403    1405    1407    1406    1408    1410    1409    1411
-    1413    1412    1414    1416    1415    1417    1419    1418    1420
-    1422    1421    1423    1425    1424    1426    1428    1427    1429
-    1431    1430    1432    1434    1433    1435    1437    1436    1438
-    1440    1439    1441    1443    1442    1444    1447    1446    1448
-    1450    1449    1451    1453    1452    1454    1456    1455    1457
-    1459    1458    1460    1462    1461    1463    1465    1464    1466
-    1468    1467    1469    1471    1470    1472    1474    1473    1475
-    1477    1476    1478    1480    1479    1481    1483    1482    1484
-    1486    1485    1487    1489    1488    1490    1492    1491    1493
-    1495    1494    1496    1498    1497    1499    1502    1501    1503
-    1505    1504    1506    1508    1507    1509    1511    1510    1512
-    1514    1513    1515    1517    1516    1518    1520    1519    1521
-    1523    1522    1524    1526    1525    1527    1529    1528    1530
-    1532    1531    1533    1535    1534    1536    1538    1537    1539
-    1541    1540    1542    1544    1543    1545    1547    1546    1548
-    1550    1549    1551    1553    1552    1554    1556    1555    1557
-    1559    1558    1560    1562    1561    1563    1565    1564    1566
-    1568    1567    1569    1571    1570    1572    1575    1574    1576
-    1578    1577    1579    1581    1580    1582    1584    1583    1585
+    1123    1122    1124    1127    1126    1128    1130    1129    1131
+    1133    1132    1134    1136    1135    1137    1139    1138    1140
+    1142    1141    1143    1145    1144    1146    1148    1147    1149
+    1151    1150    1152    1154    1153    1155    1157    1156    1158
+    1160    1159    1161    1163    1162    1164    1166    1165    1167
+    1169    1168    1170    1172    1171    1173    1175    1174    1176
+    1178    1177    1179    1181    1180    1182    1184    1183    1185
+    1187    1186    1188    1190    1189    1191    1193    1192    1194
+    1196    1195    1197    1199    1198    1200    1202    1201    1203
+    1206    1205    1207    1209    1208    1210    1212    1211    1213
+    1215    1214    1216    1219    1218    1220    1222    1221    1223
+    1225    1224    1226    1228    1227    1229    1231    1230    1232
+    1234    1233    1235    1237    1236    1238    1240    1239    1241
+    1243    1242    1244    1246    1245    1247    1249    1248    1250
+    1252    1251    1253    1255    1254    1256    1258    1257    1259
+    1261    1260    1262    1264    1263    1265    1267    1266    1268
+    1270    1269    1271    1273    1272    1274    1276    1275    1277
+    1279    1278    1280    1282    1281    1283    1285    1284    1286
+    1288    1287    1289    1291    1290    1292    1294    1293    1295
+    1297    1296    1298    1300    1299    1301    1303    1302    1304
+    1306    1305    1307    1309    1308    1310    1312    1311    1313
+    1315    1314    1316    1318    1317    1319    1321    1320    1322
+    1324    1323    1325    1327    1326    1328    1330    1329    1331
+    1333    1332    1334    1336    1335    1337    1339    1338    1340
+    1342    1341    1343    1345    1344    1346    1349    1348    1350
+    1352    1351    1353    1355    1354    1356    1358    1357    1359
+    1361    1360    1362    1364    1363    1365    1367    1366    1368
+    1370    1369    1371    1373    1372    1374    1376    1375    1377
+    1379    1378    1380    1382    1381    1383    1385    1384    1386
+    1388    1387    1389    1391    1390    1392    1394    1393    1395
+    1397    1396    1398    1400    1399    1401    1403    1402    1404
+    1406    1405    1407    1409    1408    1410    1412    1411    1413
+    1415    1414    1416    1418    1417    1419    1421    1420    1422
+    1424    1423    1425    1427    1426    1428    1430    1429    1431
+    1433    1432    1434    1436    1435    1437    1440    1439    1441
+    1443    1442    1444    1446    1445    1447    1450    1449    1451
+    1453    1452    1454    1456    1455    1457    1459    1458    1460
+    1462    1461    1463    1465    1464    1466    1468    1467    1469
+    1471    1470    1472    1474    1473    1475    1477    1476    1478
+    1480    1479    1481    1483    1482    1484    1486    1485    1487
+    1489    1488    1490    1492    1491    1493    1495    1494    1496
+    1498    1497    1499    1501    1500    1502    1504    1503    1505
+    1507    1506    1508    1510    1509    1511    1513    1512    1514
+    1516    1515    1517    1519    1518    1520    1522    1521    1523
+    1525    1524    1526    1528    1527    1529    1531    1530    1532
+    1534    1533    1535    1537    1536    1538    1540    1539    1541
+    1543    1542    1544    1546    1545    1547    1549    1548    1550
+    1552    1551    1553    1555    1554    1556    1558    1557    1559
+    1561    1560    1562    1564    1563    1565    1567    1566    1568
+    1570    1569    1571    1573    1572    1574    1576    1575    1577
+    1579    1578    1580    1582    1581    1583    1585    1584    1586
     1588    1587    1589    1591    1590    1592    1594    1593    1595
     1597    1596    1598    1600    1599    1601    1603    1602    1604
     1606    1605    1607    1609    1608    1610    1612    1611    1613
@@ -2818,14 +2818,14 @@ PSF
     1624    1623    1625    1627    1626    1628    1630    1629    1631
     1633    1632    1634    1636    1635    1637    1639    1638    1640
     1642    1641    1643    1645    1644    1646    1648    1647    1649
-    1652    1651    1653    1655    1654    1656    1658    1657    1659
-    1661    1660    1662    1664    1663    1665    1667    1666    1668
-    1670    1669    1671    1673    1672    1674    1676    1675    1677
-    1679    1678    1680    1682    1681    1683    1685    1684    1686
-    1688    1687    1689    1691    1690    1692    1694    1693    1695
-    1697    1696    1698    1700    1699    1701    1703    1702    1704
-    1706    1705    1707    1709    1708    1710    1712    1711    1713
-    1715    1714    1716    1718    1717    1719    1721    1720    1722
+    1651    1650    1652    1654    1653    1655    1657    1656    1658
+    1660    1659    1661    1663    1662    1664    1666    1665    1667
+    1669    1668    1670    1672    1671    1673    1675    1674    1676
+    1678    1677    1679    1681    1680    1682    1684    1683    1685
+    1687    1686    1688    1690    1689    1691    1693    1692    1694
+    1696    1695    1697    1699    1698    1700    1702    1701    1703
+    1705    1704    1706    1708    1707    1709    1711    1710    1712
+    1714    1713    1715    1717    1716    1718    1720    1719    1721
     1724    1723    1725    1727    1726    1728    1730    1729    1731
     1733    1732    1734    1736    1735    1737    1739    1738    1740
     1742    1741    1743    1745    1744    1746    1748    1747    1749
@@ -2844,15 +2844,15 @@ PSF
     1859    1858    1860    1862    1861    1863    1865    1864    1866
     1868    1867    1869    1871    1870    1872    1874    1873    1875
     1877    1876    1878    1880    1879    1881    1883    1882    1884
-    1886    1885    1887    1889    1888    1890    1892    1891    1893
-    1895    1894    1896    1898    1897    1899    1901    1900    1902
-    1904    1903    1905    1907    1906    1908    1910    1909    1911
-    1914    1913    1915    1917    1916    1918    1920    1919    1921
-    1923    1922    1924    1926    1925    1927    1929    1928    1930
-    1932    1931    1933    1935    1934    1936    1938    1937    1939
-    1941    1940    1942    1945    1944    1946    1948    1947    1949
-    1951    1950    1952    1954    1953    1955    1958    1957    1959
-    1961    1960    1962    1964    1963    1965    1967    1966    1968
+    1886    1885    1887    1890    1889    1891    1893    1892    1894
+    1897    1896    1898    1900    1899    1901    1903    1902    1904
+    1906    1905    1907    1909    1908    1910    1912    1911    1913
+    1915    1914    1916    1918    1917    1919    1921    1920    1922
+    1924    1923    1925    1927    1926    1928    1930    1929    1931
+    1933    1932    1934    1936    1935    1937    1939    1938    1940
+    1942    1941    1943    1945    1944    1946    1948    1947    1949
+    1951    1950    1952    1954    1953    1955    1957    1956    1958
+    1960    1959    1961    1964    1963    1965    1967    1966    1968
 
     1497 !NPHI: dihedrals
        1       4       5       8       1       4       5       6
diff --git a/tools/ch2lmp/example/convert.sh b/tools/ch2lmp/example/convert.sh
new file mode 100755
index 0000000000..ccb4707999
--- /dev/null
+++ b/tools/ch2lmp/example/convert.sh
@@ -0,0 +1,3 @@
+#!/bin/sh
+rm -f 1ac7.restart* 1ac7.dump
+../charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
diff --git a/tools/ch2lmp/main_manual b/tools/ch2lmp/main_manual
deleted file mode 100644
index f8a02454c2..0000000000
--- a/tools/ch2lmp/main_manual
+++ /dev/null
@@ -1,12 +0,0 @@
-The charmm2lmp sub-directory contains tools for converting files back-and-forth between
-the CHARMM MD code and LAMMPS.
-
-The charmm2lammps.pl perl script converts CHARMM input files into LAMMPS input.
-The lammps2pdb.pl perl script converts LAMMPS dump files into a pdb series file.
-The mkpdb.f fortran 90 code also converts LAMMPS dump files into PDB files, and the 
-mkdcd.f tool converts LAMMPS dump files into CHARMM *.dcd trajectory files that can
-be read-in to CHARMM for analysis. See the README file in the charmm2lmp sub-directory
-for more information.
-
-These tools were written by Pieter J. in 't Veld (pjintve@sandia.gov) and Paul Crozier
-(pscrozi@sandia.gov) at Sandia.
\ No newline at end of file
diff --git a/tools/doxygen/Developer.dox.lammps b/tools/doxygen/Developer.dox.lammps
new file mode 100644
index 0000000000..8e9e3de232
--- /dev/null
+++ b/tools/doxygen/Developer.dox.lammps
@@ -0,0 +1,456 @@
+/**
+
+@mainpage Lammps Developer Guide
+@tableofcontents
+
+
    LAMMPS Documentation
    
+
    and
    
+
    LAMMPS Developer Guide
    
+
    LAMMPS_VERSION
    
+
+
+This document is a developer guide to the LAMMPS molecular dynamics package, whose WWW site is at  lammps.sandia.gov. It describes the internal structure and algorithms of the code. Sections will be added as we have time, and in response to requests from developers and users.
+
+
+@section SCT_Lammps_source_files  LAMMPS source files
+
+LAMMPS source files are in two directories of the distribution tarball. The src directory has the majority of them, all of which are C++ files (*.cpp and *.h). Many of these files are in the src directory itself. There are also dozens of "packages", which can be included or excluded when LAMMPS is built. See the doc/Section_start.html section of the manual for more information about packages, or type "make" from within the src directory, which lists package-related commands, such as "make package-status". The source files for each package are in an all-uppercase sub-directory of src, like src/MOLECULE or src/USER-CUDA. If the package is currently installed, copies of the package source files will also exist in the src directory itself. The src/STUBS sub-directory is not a package but contains a dummy version of the MPI library, used when building a serial version of the code.
+
+The lib directory also contains source code for external libraries, used by a few of the packages. Each sub-directory, like meam or gpu, contains the source files, some of which are in different languages such as Fortran. The files are compiled into libraries from within each sub-directory, e.g. performing a "make" in the lib/meam directory creates a libmeam.a file. These libraries are statically linked to during a LAMMPS build, if the corresponding package is installed.
+
+LAMMPS C++ source files almost always come in pairs, such as run.cpp and run.h. The pair of files defines a C++ class, the LAMMPS_NS::Run class in this case, which contains the code invoked by the run command in a LAMMPS input script. As this example illustrates, source file and class names often have a one-to-one correspondence with a command used in a LAMMPS input script. Some source files and classes do not have a corresponding input script command, e.g. force.cpp and the LAMMPS_NS::Force class. They are discussed in the next section.
+
+
+@section SCT_Class_hierarchy_of_LAMMPS  Class hierarchy of LAMMPS
+
+Though LAMMPS has a lot of source files and classes, its class hierarchy is quite simple, as outlined in figure @ref classes. Each boxed name refers to a class and has a pair of associated source files in lammps/src, e.g. memory.cpp and memory.h. More details on the class and its methods and data structures can be found by examining its *.h file.
+
+LAMMPS_NS::LAMMPS (src/lammps.cpp and src/lammps.h) is the top-level class for the entire code. It holds an "instance" of LAMMPS and can be instantiated one or more times by a calling code. For example, the file src/main.cpp simply instantiates one instance of LAMMPS and passes it the input script.
+
+The file src/library.cpp contains a C-style library interface to the LAMMPS_NS::LAMMPS class. See the lammps/couple and lammps/python directories for examples of simple programs that use LAMMPS through its library interface. A driver program can instantiate the LAMMPS_NS::LAMMPS class multiple times, e.g. to embed several atomistic simulation regions within a mesoscale or continuum simulation domain.
+
+There are a dozen or so top-level classes within the LAMMPS_NS::LAMMPS class that are visible everywhere in the code. They are shaded blue in figure @ref classes. Thus any class can refer to the y-coordinate of local atom "i" as atom@f$\rightarrow@f$x[i][1]. This visibility is enabled by a bit of cleverness in the LAMMPS_NS::Pointers class (see src/pointers.h) which every class inherits from.
+
+There are a handful of virtual parent classes in LAMMPS that define what LAMMPS calls "styles". They are shaded red in figure @ref classes. Each of these are parents of a number of child classes that implement the interface defined by the parent class. For example, the "fix style" has around 100 child classes. They are the possible fixes that can be specified by the fix command in an input script, e.g. fix nve, fix shake, fix ave/time, etc. The corresponding classes are LAMMPS_NS::Fix (for the parent class), LAMMPS_NS::FixNVE, LAMMPS_NS::FixShake, LAMMPS_NS::FixAveTime, etc. The source files for these classes are easy to identify in the src directory, since they begin with the word "fix", e,g, fix_nve.cpp, fix_shake.cpp, fix_ave_time.cpp, etc.
+
+The one exception is child class files for the "command" style. These implement specific commands in the input script that can be invoked before/after/between runs or which launch a simulation. Examples are the create_box, minimize, run, and velocity commands which encode the LAMMPS_NS::CreateBox, LAMMPS_NS::Minimize, LAMMPS_NS::Run, and LAMMPS_NS::Velocity classes. The corresponding files are create_box.cpp, minimize.cpp, run.cpp, and velocity.cpp.
+
+The list of command style files can be found by typing "grep COMMAND_CLASS *.h" from within the src directory, since that word in the header file identifies the class as an input script command. Similar words can be grepped to list files for the other LAMMPS styles. E.g. ATOM_CLASS, PAIR_CLASS, BOND_CLASS, REGION_CLASS, FIX_CLASS, COMPUTE_CLASS, DUMP_CLASS, etc.
+
+
    
+
+@anchor classes @image html classes.png "Class hierarchy within LAMMPS source code"
+
+@anchor classes @image latex classes.eps "Class hierarchy within LAMMPS source code"
+
+
    
+
+More details on individual classes in figure @ref classes are as
+follows:
+
+- The LAMMPS_NS::Memory class handles allocation of all large vectors and arrays.
+
+- The LAMMPS_NS::Error class prints all error and warning messages.
+
+- The LAMMPS_NS::Universe class sets up partitions of processors so that multiple simulations can be run, each on a subset of the processors allocated for a run, e.g. by the mpirun command.
+  
+- The LAMMPS_NS::Input class reads an input script, stores variables, and invokes stand-alone commands that are child classes of the LAMMPS_NS::Command class.
+
+- As discussed above, the LAMMPS_NS::Command class is a parent class for certain input script commands that perform a one-time operation before/after/between simulations or which invoke a simulation. They are instantiated from within the LAMMPS_NS::Input class, invoked, then immediately destructed.
+
+- The LAMMPS_NS::Finish class is instantiated to print statistics to the screen after a simulation is performed, by commands like run and minimize.
+
+- The LAMMPS_NS::Special class walks the bond topology of a molecular system to find 1st, 2nd, 3rd neighbors of each atom. It is invoked by several commands, like read_data, read_restart, and replicate.
+
+- The LAMMPS_NS::Atom class stores all per-atom arrays. More precisely, they are allocated and stored by the LAMMPS_NS::AtomVec class, and the LAMMPS_NS::Atom class simply stores a pointer to them. The LAMMPS_NS::AtomVec class is a parent class for atom styles, defined by the atom_style command.
+
+- The LAMMPS_NS::Update class holds an integrator and a minimizer. The LAMMPS_NS::Integrate class is a parent style for the Verlet and rRESPA time integrators, as defined by the run_style input command. The LAMMPS_NS::Min class is a parent style for various energy minimizers.
+
+- The LAMMPS_NS::Neighbor class builds and stores neighbor lists. The LAMMPS_NS::NeighList class stores a single list (for all atoms). The LAMMPS_NS::NeighRequest class is called by pair, fix, or compute styles when they need a particular kind of neighbor list.
+
+- The LAMMPS_NS::Comm class performs interprocessor communication, typically of ghost atom information. This usually involves MPI message exchanges with 6 neighboring processors in the 3d logical grid of processors mapped to the simulation box. Sometimes the LAMMPS_NS::Irregular class is used, when atoms may migrate to arbitrary processors.
+
+- The LAMMPS_NS::Domain class stores the simulation box geometry, as well as the geometric LAMMPS_NS::Region and any user definition of a LAMMPS_NS::Lattice. The latter are defined by region and lattice commands in an input script.
+
+- The LAMMPS_NS::Force class computes various forces between atoms. The LAMMPS_NS::Pair parent class is for non-bonded or pair-wise forces, which in LAMMPS lingo includes many-body forces such as the Tersoff 3-body potential. The LAMMPS_NS::Bond, LAMMPS_NS::Angle, LAMMPS_NS::Dihedral, LAMMPS_NS::Improper parent classes are styles for bonded interactions within a static molecular topology. The LAMMPS_NS::KSpace parent class is for computing long-range Coulombic interactions. One of its child classes, LAMMPS_NS::PPPM, uses the LAMMPS_NS::FFT3d and LAMMPS_NS::Remap classes to communicate grid-based information with neighboring processors.
+
+- The LAMMPS_NS::Modify class stores lists of LAMMPS_NS::Fix and LAMMPS_NS::Compute classes, both of which are parent styles.
+
+- The LAMMPS_NS::Group class manipulates groups that atoms are assigned to via the group command. It also computes various attributes of groups of atoms.
+
+- The LAMMPS_NS::Output class is used to generate 3 kinds of output from a LAMMPS simulation: thermodynamic information printed to the screen and log file, dump file snapshots, and restart files. These correspond to the LAMMPS_NS::Thermo, LAMMPS_NS::Dump, and LAMMPS_NS::WriteRestart classes respectively. The LAMMPS_NS::Dump class is a parent style.
+
+- The LAMMPS_NS::Timer class logs MPI timing information, output at the end of a run.
+
+
+@section SCT_How_a_timestep_works  How a timestep works
+
+The first and most fundamental operation within LAMMPS to understand is how a timestep is structured. Timestepping is performed by the LAMMPS_NS::Integrate class within the LAMMPS_NS::Update class. Since LAMMPS_NS::Integrate is a parent class, corresponding to the run_style input script command, it has child classes. In this section, the timestep implemented by the LAMMPS_NS::Verlet child class is described. A similar timestep is implemented by the LAMMPS_NS::Respa child class, for the rRESPA hierarchical timestepping method. The LAMMPS_NS::Min parent class performs energy minimization, so does not perform a literal timestep. But it has logic similar to what is described here, to compute forces and invoke fixes at each iteration of a minimization. Differences between time integration and minimization are highlighted at the end of this section.
+
+The LAMMPS_NS::Verlet class is encoded in the src/verlet.cpp and verlet.h files. It implements the velocity-Verlet timestepping algorithm. The workhorse method is LAMMPS_NS::Verlet::run(), but first we highlight several other methods in the class.
+
+- The LAMMPS_NS::Verlet::init() method is called at the beginning of each dynamics run. It simply sets some internal flags, based on user settings in other parts of the code.
+
+- The LAMMPS_NS::Verlet::setup() or LAMMPS_NS::Verlet::setup_minimal() methods are also called before each run. The velocity-Verlet method requires current forces be calculated before the first timestep, so these routines compute forces due to all atomic interactions, using the same logic that appears in the timestepping described next. A few fixes are also invoked, using the mechanism described in the next section. Various counters are also initialized before the run begins. The LAMMPS_NS::Verlet::setup_minimal() method is a variant that has a flag for performing less setup. This is used when runs are continued and information from the previous run is still valid. For example, if repeated short LAMMPS runs are being invoked, interleaved by other commands, via the "pre no" and "every" options of the run command, the LAMMPS_NS::Verlet::setup_minimal() method is used.
+
+- The LAMMPS_NS::Verlet::force_clear() method initializes force and other arrays to zero before each timestep, so that forces (torques, etc) can be accumulated.
+
+Now for the LAMMPS_NS::Verlet::run() method. Its structure in hi-level pseudo code is shown in figure @ref Verlet. In the actual code in src/verlet.cpp some of these operations are conditionally invoked.
+
+
+@verbatim
+
+loop over N timesteps:
+  ev_set()
+
+  fix->initial_integrate()
+  fix->post_integrate()
+
+  nflag = neighbor->decide()
+  if nflag:
+    fix->pre_exchange()
+    domain->pbc()
+    domain->reset_box()
+    comm->setup()
+    neighbor->setup_bins()
+    comm->exchange()
+    comm->borders()
+    fix->pre_neighbor()
+    neighbor->build()
+  else
+    comm->forward_comm()
+
+  force_clear()
+  fix->pre_force()
+
+  pair->compute()
+  bond->compute()
+  angle->compute()
+  dihedral->compute()
+  improper->compute()
+  kspace->compute()
+
+  comm->reverse_comm()
+
+  fix->post_force()
+  fix->final_integrate()
+  fix->end_of_step()
+
+  if any output on this step: output->write()
+      
+@endverbatim
+
+@anchor Verlet 
     **Pseudo-code for the Verlet::run() method** 
    
+
+
+The LAMMPS_NS::Integrate::ev_set() method (in the parent LAMMPS_NS::Integrate class), sets two flags LAMMPS_NS::Integrate::eflag and LAMMPS_NS::Integrate::vflag for energy and virial computation. Each flag encodes whether global and/or per-atom energy and virial should be calculated on this timestep, because some fix or variable or output will need it. These flags are passed to the various methods that compute particle interactions, so that they can skip the extra calculations if the energy and virial are not needed. See the comments with the LAMMPS_NS::Integrate::ev_set() method which document the flag values.
+
+At various points of the timestep, fixes are invoked, e.g. fix@f$\rightarrow@f$initial_integrate(). In the code, this is actually done via the LAMMPS_NS::Modify class which stores all the Fix objects and lists of which should be invoked at what point in the timestep. Fixes are the LAMMPS mechanism for tailoring the operations of a timestep for a particular simulation. As described elsewhere (unwritten section), each fix has one or more methods, each of which is invoked at a specific stage of the timestep, as in figure @ref Verlet. All the fixes defined in an input script with an LAMMPS_NS::Fix::initial_integrate() method are invoked at the beginning of each timestep. The fix commands fix nve, fix nvt and fix npt are examples, since they perform the start-of-timestep velocity-Verlet integration to update velocities by a half-step, and coordinates by a full step. The LAMMPS_NS::Fix::post_integrate() method is next. Only a few fixes use this, e.g. to reflect particles off box boundaries in the LAMMPS_NS::FixWallReflect class.
+
+The LAMMPS_NS::Neighbor::decide() method in the Neighbor class determines whether neighbor lists need to be rebuilt on the current timestep. If not, coordinates of ghost atoms are acquired by each processor via the LAMMPS_NS::Comm::forward_comm() method of the LAMMPS_NS::Comm class. If neighbor lists need to be built, several operations within the inner if clause of figure @ref Verlet are first invoked. The LAMMPS_NS::Fix::pre_exchange() method of any defined fixes is invoked first. Typically this inserts or deletes particles from the system.
+
+Periodic boundary conditions are then applied by the LAMMPS_NS::Domain class via its LAMMPS_NS::Domain::pbc() method to remap particles that have moved outside the simulation box back into the box. Note that this is not done every timestep. but only when neighbor lists are rebuilt. This is so that each processor’s sub-domain will have consistent (nearby) atom coordinates for its owned and ghost atoms. It is also why dumped atom coordinates can be slightly outside the simulation box.
+
+The box boundaries are then reset (if needed) via the LAMMPS_NS::Domain::reset_box() method of the Domain class, e.g. if box boundaries are shrink-wrapped to current particle coordinates. A change in the box size or shape requires internal information for communicating ghost atoms (LAMMPS_NS::Comm class) and neighbor list bins (LAMMPS_NS::Neighbor class) be updated. The LAMMPS_NS::Comm::setup() method of the LAMMPS_NS::Comm class and LAMMPS_NS::Neighbor::setup_bins() method of the LAMMPS_NS::Neighbor class perform the update.
+
+The code is now ready to migrate atoms that have left a processor’s geometric sub-domain to new processors. The LAMMPS_NS::Comm::exchange() method of the LAMMPS_NS::Comm class performs this operation. The LAMMPS_NS::Comm::borders() method of the LAMMPS_NS::Comm class then identifies ghost atoms surrounding each processor’s sub-domain and communicates ghost atom information to neighboring processors. It does this by looping over all the atoms owned by a processor to make lists of those to send to each neighbor processor. On subsequent timesteps, the lists are used by the LAMMPS_NS::Comm::forward_comm() method.
+
+Fixes with a LAMMPS_NS::Fix::pre_neighbor() method are then called. These typically re-build some data structure stored by the fix that depends on the current atoms owned by each processor.
+
+Now that each processor has a current list of its owned and ghost atoms, LAMMPS is ready to rebuild neighbor lists via the LAMMPS_NS::Neighbor::build() method of the LAMMPS_NS::Neighbor class. This is typically done by binning all owned and ghost atoms, and scanning a stencil of bins around each owned atom’s bin to make a Verlet list of neighboring atoms within the force cutoff plus neighbor skin distance.
+
+In the next portion of the timestep, all interaction forces between particles are computed, after zeroing the per-atom force vector via the LAMMPS_NS::Verlet::force_clear() method. If the newton flag is set to "on" by the newton command, forces on both owned and ghost atoms are calculated.
+
+Pairwise forces are calculated first, which enables the global virial (if requested) to be calculated cheaply (at the end of the LAMMPS_NS::Pair::compute() method), by a dot product of atom coordinates and forces. By including owned and ghost atoms in the dot product, the effect of periodic boundary conditions is correctly accounted for. Molecular topology interactions (bonds, angles, dihedrals, impropers) are calculated next. The final contribution is from long-range Coulombic interactions, invoked by the LAMMPS_NS::KSpace class.
+
+If the newton flag is on, forces on ghost atoms are communicated and summed back to their corresponding owned atoms. The LAMMPS_NS::Comm::reverse_comm() method of the LAMMPS_NS::Comm class performs this operation, which is essentially the inverse operation of sending copies of owned atom coordinates to other processor’s ghost atoms.
+
+At this point in the timestep, the total force on each atom is known. Additional force constraints (external forces, SHAKE, etc) are applied by Fixes that have a LAMMPS_NS::Fix::post_force() method. The second half of the velocity-Verlet integration is then performed (another half-step update of the velocities) via fixes like fix nve, fix nvt and fix npt.
+
+At the end of the timestep, fixes that define an LAMMPS_NS::Fix::end_of_step() method are invoked. These typically perform a diagnostic calculation, e.g. the fix ave/time and fix ave/spatial fixes.
+
+The final operation of the timestep is to perform any requested output, via the LAMMPS_NS::Output::write() method of the LAMMPS_NS::Output class. There are 3 kinds of LAMMPS output:
+
+- thermodynamic output to the screen and log file,
+- snapshots of atom data to a dump file, and
+- restart files.
+
+See the thermo_style, dump, and restart commands for more details.
+
+The iteration performed by an energy minimization is similar to the dynamics timestep of figure @ref Verlet. Forces are computed, neighbor lists are built as needed, atoms migrate to new processors, and atom coordinates and forces are communicated to neighboring processors. The only difference is what LAMMPS_NS::Fix class operations are invoked when. Only a subset of LAMMPS fixes are useful during energy minimization, as explained in their individual doc pages. The relevant LAMMPS_NS::Fix class methods are LAMMPS_NS::Fix::min_pre_exchange(), LAMMPS_NS::Fix::min_pre_force(), and LAMMPS_NS::Fix::min_post_force(). Each is invoked at the appropriate place within the minimization iteration. For example, the LAMMPS_NS::Fix::min_post_force() method is analogous to the LAMMPS_NS::Fix::post_force() method for dynamics; it is used to alter or constrain forces on each atom, which affects the minimization procedure.
+
+
+@section SCT_Extending_LAMMPS  Extending LAMMPS
+
+The Section_modify.html file in the doc directory of the LAMMPS distribution gives an overview of how LAMMPS can be extended by writing new classes that derive from existing parent classes in LAMMPS. 
+
+
+@subsection SST_New_fixes  New fixes
+
+(this section has been provided by Kirill Lykov)
+
+Here, some specific coding details are provided for writing a new fix.
+
+Writing fixes is a flexible way of extending LAMMPS. Users can implement many things using fixes:
+
+- changing particles attributes (positions, velocities, forces, etc.). Example: LAMMPS_NS::FixFreeze.
+
+- reading/writing data. Example: LAMMPS_NS::FixReadRestart.
+
+- implementing boundary conditions. Example: LAMMPS_NS::FixWall.
+
+- saving information about particles for future use (previous positions, for instance). Example: LAMMPS_NS::FixStoreState.
+
+All fixes are derived from class LAMMPS_NS::Fix and must have constructor with the signature: 
+
+@verbatim
+
+FixMine(class LAMMPS *, int, char **)
+
+@endverbatim
+
+Every fix must be registered in LAMMPS by writing the following lines of code in the header before include guards:
+
+@verbatim
+
+#ifdef FIX_CLASS
+FixStyle(your/fix/name,FixMine)
+#else
+
+@endverbatim
+
+Where `your/fix/name` is a name of your fix in the script and `FixMine` is the name of the class. This code allows LAMMPS to find your fix when it parses input script. In addition, your fix header must be included in the file style_fix.h. In case if you use LAMMPS make, this file is generated automatically - all files starting with prefix `fix_` are included, so call your header the same way. Otherwise, don’t forget to add your include into style_fix.h.
+
+Let’s write a simple fix which will print average velocity at the end of each timestep. First of all, implement a constructor:
+
+@verbatim
+
+FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+{
+
+  if (narg < 4) 
+    error->all(FLERR,"Illegal fix print command");
+     
+  nevery = atoi(arg[3]);
+  
+  if (nevery <= 0) 
+    error->all(FLERR,"Illegal fix print command");
+}
+      
+@endverbatim
+
+In the constructor you should parse your fix arguments which are specified in the script. All fixes have pretty the same syntax:
+
+@verbatim
+
+fix [fix_identifier] [group_name] [fix_name] [fix_arguments].
+
+@endverbatim
+
+The first 3 parameters are parsed by Fix class constructor, while `[fix_arguments]` should be parsed by you. In our case, we need to specify how often we want to print an average velocity. For instance, once in 50 timesteps: `fix 1 print/vel 50`. There is a special variable in Fix class called nevery which specifies how often the method `end_of_step()` is called. Thus all we need to do is just set it up.
+
+The next method we need to implement is `setmask()`:
+
+@verbatim
+
+int FixPrintVel::setmask()
+{
+  int mask = 0;
+  mask |= FixConst::END_OF_STEP;
+  return mask;
+}
+
+@endverbatim
+
+Here user specifies which methods of your fix should be called during the execution. For instance, `END_OF_STEP` corresponds to the LAMMPS_NS::Fix::end_of_step() method. Overall, there are 8 most important methods that are called in predefined order during the execution of the Verlet algorithm as was mentioned in Section 3:
+
+-   LAMMPS_NS::Fix::initial_integrate()
+
+-   LAMMPS_NS::Fix::post_integrate()
+
+-   LAMMPS_NS::Fix::pre_exchange()
+
+-   LAMMPS_NS::Fix::pre_neighbor()
+
+-   LAMMPS_NS::Fix::pre_force()
+
+-   LAMMPS_NS::Fix::post_force()
+
+-   LAMMPS_NS::Fix::final_integrate()
+
+-   LAMMPS_NS::Fix::end_of_step()
+
+The fix developer must understand when he wants to execute his code. In case if we want to write `FixPrintVel`, we need only LAMMPS_NS::Fix::end_of_step():
+
+@verbatim
+
+void FixPrintVel::end_of_step()
+{
+  // for add3, scale3
+  using namespace MathExtra;
+      
+  double** v = atom->v;
+  int nlocal = atom->nlocal;
+  double localAvgVel[4]; // 4th element for particles count
+  memset(localAvgVel, 0, 4 * sizeof(double));
+  for (int particleInd = 0; particleInd < nlocal; ++particleInd) {
+    add3(localAvgVel, v[particleInd], localAvgVel);
+   }
+  localAvgVel[3] = nlocal;
+  double globalAvgVel[4];
+  memset(globalAvgVel, 0, 4 * sizeof(double));
+  MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world);
+  scale3(1.0 / globalAvgVel[3], globalAvgVel);
+  if (comm->me == 0) {
+    printf("%e, %e, %e\n",  globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]);
+   }
+}
+
+@endverbatim
+
+
+In the code above, we use MathExtra routines defined in math_extra.h. There are bunch of math functions to work with arrays of doubles as with math vectors.
+
+In this code we use an instance of LAMMPS_NS::Atom class. This object is stored in the LAMMPS_NS::Pointers class (see pointers.h). This object contains all global information about the simulation system. Data from LAMMPS_NS::Pointers class available to all classes inherited from it using protected inheritance. Hence when you write you own class, which is going to use LAMMPS data, don’t forget to inherit from the class LAMMPS_NS::Pointers. When writing fixes we inherit from class LAMMPS_NS::Fix which is inherited from LAMMPS_NS::Pointers so there is no need to inherit from it directly.
+
+The code above computes average velocity for all particles in the simulation. Yet you have one unused parameter in fix call from the script - `[group_name]`. This parameter specifies the group of atoms used in the fix. So we should compute average for all particles in the simulation if `group_name == all`, but it can be any group. The group information is specified by groupbit which is defined in class LAMMPS_NS::Fix:
+
+@verbatim
+
+for (int particleInd = 0; particleInd < nlocal; ++particleInd) {
+  if (atom->mask[particleInd] & groupbit) {
+    // Do all job here
+   }
+ }
+
+@endverbatim
+
+Class LAMMPS_NS::Atom encapsulates atoms positions, velocities, forces, etc. The user can access them using particle index. Note, that particle indexes are usually changed every timestep because of sorting.
+
+Lets consider another LAMMPS_NS::Fix example. We want to have a fix which stores atoms position from previous time step in your fix. The local atoms indexes will not be valid on the next iteration. In order to handle this situation there are several methods which should be implemented:
+
+-   LAMMPS_NS::Fix::memory_usage() `/double memory_usage(void)/` - return how much memory fix uses
+
+-   LAMMPS_NS::Fix::grow_arrays() `/void grow_arrays(int)/` - do reallocation of the per particle arrays in your fix
+
+-   LAMMPS_NS::Fix::copy_arrays() `/void copy_arrays(int i, int j)/` - copy i-th per-particle information to j-th. Used when atoms sorting is performed
+
+-   LAMMPS_NS::Fix::set_arrays() `/void set_arrays(int i)/` - sets i-th particle related information to zero
+
+Note, that if your class implements these methods, it must call add calls of LAMMPS_NS::Atom::add_callback and LAMMPS_NS::Atom::delete_callback to constructor and destructor:
+
+@verbatim
+
+FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg)
+{
+  //...
+  atom->add_callback(0);
+}
+
+FixSavePos::~FixSavePos()
+{
+  atom->delete_callback(id, 0);
+}
+
+@endverbatim
+
+Since we want to store positions of atoms from previous timestep, we
+need to add `double** x` to the header file. Than add allocation code to
+constructor:
+
+@verbatim
+
+memory->create(this->x, atom->nmax, 3, "FixSavePos:x"); .
+
+@endverbatim
+
+Free memory at destructor:
+
+@verbatim
+
+memory->destroy(x);
+
+@endverbatim
+
+Finally, implement mentioned methods:
+
+@verbatim
+
+double FixSavePos::memory_usage()
+{
+  int nmax = atom->nmax;
+  double bytes = 0.0;
+  bytes += nmax * 3 * sizeof(double);
+  return bytes;
+}
+
+void FixSavePos::grow_arrays(int nmax)
+{
+  memory->grow(this->x, nmax, 3, "FixSavePos:x");
+}
+
+void FixSavePos::copy_arrays(int i, int j)
+{
+  memcpy(this->x[j], this->x[i], sizeof(double) * 3);
+}
+
+void FixSavePos::set_arrays(int i)
+{
+  memset(this->x[i], 0, sizeof(double) * 3);
+}
+
+int FixSavePos::pack_exchange(int i, double *buf)
+{
+  int m = 0;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+      
+  return m;
+}
+
+int FixSavePos::unpack_exchange(int nlocal, double *buf)
+{
+  int m = 0;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+
+  return m;
+}
+
+@endverbatim
+
+Now, a little bit about memory allocation. We used LAMMPS_NS::Memory class which is just a bunch of template functions for allocating 1D and 2D arrays. So you need to add include memory.h to have access to them.
+
+Finally, if you need to write or read some global information used in your fix to of from a restart file, you might do it by setting flag
+
+@verbatim
+
+restart_global = 1
+
+@endverbatim
+
+in the constructor and implementing methods LAMMPS_NS::Fix::write_restart() `/void write_restart(FILE *fp)/` and LAMMPS_NS::Fix::restart() `/void restart(char *buf)/`.
+
+
+@subsection SST_New_commands  New commands
+
+New commands can be added to LAMMPS input scripts by adding new classes that have a “command†method. For example, the create_atoms, read_data, velocity and run commands are all implemented in this fashion. When such a command is encountered in the LAMMPS input script, LAMMPS simply creates a class with the corresponding name, invokes the “command†method of the class, and passes it the arguments from the input script. The command method can perform whatever operations it wishes on LAMMPS data structures.
+
+
+@subsection SST_New_computes  New computes
+
+Classes that compute scalar and vector quantities like temperature and the pressure tensor, as well as classes that compute per-atom quantities like kinetic energy and the centro-symmetry parameter are derived from the LAMMPS_NS::Compute class. New styles can be created to add new calculations to LAMMPS. Compute_temp.cpp is a simple example of computing a scalar temperature.
+
+
+@subsection SST_New_pair_styles  New pair styles
+
+Classes that compute pairwise interactions are derived from the LAMMPS_NS::Pair class. In LAMMPS, pairwise calculation include manybody potentials such as EAM or Tersoff where particles interact without a static bond topology. New styles can be created to add new pair potentials to LAMMPS.
+
+
+@subsection SST_New_bonds_angles_dihedrals_impropers  New bonds, angles, dihedrals and impropers
+
+Classes that compute molecular interactions are derived from the LAMMPS_NS::Bond, LAMMPS_NS::Angle, LAMMPS_NS::Dihedral, and LAMMPS_NS::Improper classes. New styles can be created to add new potentials to LAMMPS.
+
+*/
diff --git a/tools/doxygen/Doxyfile.lammps b/tools/doxygen/Doxyfile.lammps
new file mode 100644
index 0000000000..f872541857
--- /dev/null
+++ b/tools/doxygen/Doxyfile.lammps
@@ -0,0 +1,2557 @@
+# Doxyfile 1.8.15
+
+# This file describes the settings to be used by the documentation system
+# doxygen (www.doxygen.org) for a project.
+#
+# All text after a double hash (##) is considered a comment and is placed in
+# front of the TAG it is preceding.
+#
+# All text after a single hash (#) is considered a comment and will be ignored.
+# The format is:
+# TAG = value [value, ...]
+# For lists, items can also be appended using:
+# TAG += value [value, ...]
+# Values that contain spaces should be placed between quotes (\" \").
+
+#---------------------------------------------------------------------------
+# Project related configuration options
+#---------------------------------------------------------------------------
+
+# This tag specifies the encoding used for all characters in the config file
+# that follow. The default is UTF-8 which is also the encoding used for all text
+# before the first occurrence of this tag. Doxygen uses libiconv (or the iconv
+# built into libc) for the transcoding. See
+# https://www.gnu.org/software/libiconv/ for the list of possible encodings.
+# The default value is: UTF-8.
+
+DOXYFILE_ENCODING      = UTF-8
+
+# The PROJECT_NAME tag is a single word (or a sequence of words surrounded by
+# double-quotes, unless you are using Doxywizard) that should identify the
+# project for which the documentation is generated. This name is used in the
+# title of most generated pages and in a few other places.
+# The default value is: My Project.
+
+PROJECT_NAME           = "LAMMPS - Large Atomic and Molecular Massive Parallel Simulator"
+
+# The PROJECT_NUMBER tag can be used to enter a project or revision number. This
+# could be handy for archiving the generated documentation or if some version
+# control system is used.
+
+PROJECT_NUMBER         =
+
+# Using the PROJECT_BRIEF tag one can provide an optional one line description
+# for a project that appears at the top of each page and should give viewer a
+# quick idea about the purpose of the project. Keep the description short.
+
+PROJECT_BRIEF          = "LAMMPS - Developer Guide - LAMMPS_VERSION"
+
+# With the PROJECT_LOGO tag one can specify a logo or an icon that is included
+# in the documentation. The maximum height of the logo should not exceed 55
+# pixels and the maximum width should not exceed 200 pixels. Doxygen will copy
+# the logo to the output directory.
+
+PROJECT_LOGO           =
+
+# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) path
+# into which the generated documentation will be written. If a relative path is
+# entered, it will be relative to the location where doxygen was started. If
+# left blank the current directory will be used.
+
+OUTPUT_DIRECTORY       = tools/doxygen/doc
+
+# If the CREATE_SUBDIRS tag is set to YES then doxygen will create 4096 sub-
+# directories (in 2 levels) under the output directory of each output format and
+# will distribute the generated files over these directories. Enabling this
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+# putting all generated files in the same directory would otherwise causes
+# performance problems for the file system.
+# The default value is: NO.
+
+CREATE_SUBDIRS         = NO
+
+# If the ALLOW_UNICODE_NAMES tag is set to YES, doxygen will allow non-ASCII
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+# The default value is: NO.
+
+ALLOW_UNICODE_NAMES    = NO
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+# information to generate all constant output in the proper language.
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+# Chinese-Traditional, Croatian, Czech, Danish, Dutch, English (United States),
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+# The default value is: English.
+
+OUTPUT_LANGUAGE        = English
+
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+OUTPUT_TEXT_DIRECTION  = None
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+SEPARATE_MEMBER_PAGES  = NO
+
+# The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen
+# uses this value to replace tabs by spaces in code fragments.
+# Minimum value: 1, maximum value: 16, default value: 4.
+
+TAB_SIZE               = 4
+
+# This tag can be used to specify a number of aliases that act as commands in
+# the documentation. An alias has the form:
+# name=value
+# For example adding
+# "sideeffect=@par Side Effects:\n"
+# will allow you to put the command \sideeffect (or @sideeffect) in the
+# documentation, which will result in a user-defined paragraph with heading
+# "Side Effects:". You can put \n's in the value part of an alias to insert
+# newlines (in the resulting output). You can put ^^ in the value part of an
+# alias to insert a newline as if a physical newline was in the original file.
+
+ALIASES                =
+
+# This tag can be used to specify a number of word-keyword mappings (TCL only).
+# A mapping has the form "name=value". For example adding "class=itcl::class"
+# will allow you to use the command class in the itcl::class meaning.
+
+TCL_SUBST              =
+
+# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources
+# only. Doxygen will then generate output that is more tailored for C. For
+# instance, some of the names that are used will be different. The list of all
+# members will be omitted, etc.
+# The default value is: NO.
+
+OPTIMIZE_OUTPUT_FOR_C  = YES
+
+# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or
+# Python sources only. Doxygen will then generate output that is more tailored
+# for that language. For instance, namespaces will be presented as packages,
+# qualified scopes will look different, etc.
+# The default value is: NO.
+
+OPTIMIZE_OUTPUT_JAVA   = NO
+
+# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran
+# sources. Doxygen will then generate output that is tailored for Fortran.
+# The default value is: NO.
+
+OPTIMIZE_FOR_FORTRAN   = NO
+
+# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL
+# sources. Doxygen will then generate output that is tailored for VHDL.
+# The default value is: NO.
+
+OPTIMIZE_OUTPUT_VHDL   = NO
+
+# Doxygen selects the parser to use depending on the extension of the files it
+# parses. With this tag you can assign which parser to use for a given
+# extension. Doxygen has a built-in mapping, but you can override or extend it
+# using this tag. The format is ext=language, where ext is a file extension, and
+# language is one of the parsers supported by doxygen: IDL, Java, Javascript,
+# C#, C, C++, D, PHP, Objective-C, Python, Fortran (fixed format Fortran:
+# FortranFixed, free formatted Fortran: FortranFree, unknown formatted Fortran:
+# Fortran. In the later case the parser tries to guess whether the code is fixed
+# or free formatted code, this is the default for Fortran type files), VHDL. For
+# instance to make doxygen treat .inc files as Fortran files (default is PHP),
+# and .f files as C (default is Fortran), use: inc=Fortran f=C.
+#
+# Note: For files without extension you can use no_extension as a placeholder.
+#
+# Note that for custom extensions you also need to set FILE_PATTERNS otherwise
+# the files are not read by doxygen.
+
+EXTENSION_MAPPING      =
+
+# If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments
+# according to the Markdown format, which allows for more readable
+# documentation. See http://daringfireball.net/projects/markdown/ for details.
+# The output of markdown processing is further processed by doxygen, so you can
+# mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in
+# case of backward compatibilities issues.
+# The default value is: YES.
+
+MARKDOWN_SUPPORT       = YES
+
+# When the TOC_INCLUDE_HEADINGS tag is set to a non-zero value, all headings up
+# to that level are automatically included in the table of contents, even if
+# they do not have an id attribute.
+# Note: This feature currently applies only to Markdown headings.
+# Minimum value: 0, maximum value: 99, default value: 0.
+# This tag requires that the tag MARKDOWN_SUPPORT is set to YES.
+
+TOC_INCLUDE_HEADINGS   = 0
+
+# When enabled doxygen tries to link words that correspond to documented
+# classes, or namespaces to their corresponding documentation. Such a link can
+# be prevented in individual cases by putting a % sign in front of the word or
+# globally by setting AUTOLINK_SUPPORT to NO.
+# The default value is: YES.
+
+AUTOLINK_SUPPORT       = YES
+
+# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want
+# to include (a tag file for) the STL sources as input, then you should set this
+# tag to YES in order to let doxygen match functions declarations and
+# definitions whose arguments contain STL classes (e.g. func(std::string);
+# versus func(std::string) {}). This also make the inheritance and collaboration
+# diagrams that involve STL classes more complete and accurate.
+# The default value is: NO.
+
+BUILTIN_STL_SUPPORT    = NO
+
+# If you use Microsoft's C++/CLI language, you should set this option to YES to
+# enable parsing support.
+# The default value is: NO.
+
+CPP_CLI_SUPPORT        = NO
+
+# Set the SIP_SUPPORT tag to YES if your project consists of sip (see:
+# https://www.riverbankcomputing.com/software/sip/intro) sources only. Doxygen
+# will parse them like normal C++ but will assume all classes use public instead
+# of private inheritance when no explicit protection keyword is present.
+# The default value is: NO.
+
+SIP_SUPPORT            = NO
+
+# For Microsoft's IDL there are propget and propput attributes to indicate
+# getter and setter methods for a property. Setting this option to YES will make
+# doxygen to replace the get and set methods by a property in the documentation.
+# This will only work if the methods are indeed getting or setting a simple
+# type. If this is not the case, or you want to show the methods anyway, you
+# should set this option to NO.
+# The default value is: YES.
+
+IDL_PROPERTY_SUPPORT   = YES
+
+# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC
+# tag is set to YES then doxygen will reuse the documentation of the first
+# member in the group (if any) for the other members of the group. By default
+# all members of a group must be documented explicitly.
+# The default value is: NO.
+
+DISTRIBUTE_GROUP_DOC   = NO
+
+# If one adds a struct or class to a group and this option is enabled, then also
+# any nested class or struct is added to the same group. By default this option
+# is disabled and one has to add nested compounds explicitly via \ingroup.
+# The default value is: NO.
+
+GROUP_NESTED_COMPOUNDS = NO
+
+# Set the SUBGROUPING tag to YES to allow class member groups of the same type
+# (for instance a group of public functions) to be put as a subgroup of that
+# type (e.g. under the Public Functions section). Set it to NO to prevent
+# subgrouping. Alternatively, this can be done per class using the
+# \nosubgrouping command.
+# The default value is: YES.
+
+SUBGROUPING            = YES
+
+# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions
+# are shown inside the group in which they are included (e.g. using \ingroup)
+# instead of on a separate page (for HTML and Man pages) or section (for LaTeX
+# and RTF).
+#
+# Note that this feature does not work in combination with
+# SEPARATE_MEMBER_PAGES.
+# The default value is: NO.
+
+INLINE_GROUPED_CLASSES = NO
+
+# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions
+# with only public data fields or simple typedef fields will be shown inline in
+# the documentation of the scope in which they are defined (i.e. file,
+# namespace, or group documentation), provided this scope is documented. If set
+# to NO, structs, classes, and unions are shown on a separate page (for HTML and
+# Man pages) or section (for LaTeX and RTF).
+# The default value is: NO.
+
+INLINE_SIMPLE_STRUCTS  = NO
+
+# When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or
+# enum is documented as struct, union, or enum with the name of the typedef. So
+# typedef struct TypeS {} TypeT, will appear in the documentation as a struct
+# with name TypeT. When disabled the typedef will appear as a member of a file,
+# namespace, or class. And the struct will be named TypeS. This can typically be
+# useful for C code in case the coding convention dictates that all compound
+# types are typedef'ed and only the typedef is referenced, never the tag name.
+# The default value is: NO.
+
+TYPEDEF_HIDES_STRUCT   = NO
+
+# The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This
+# cache is used to resolve symbols given their name and scope. Since this can be
+# an expensive process and often the same symbol appears multiple times in the
+# code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small
+# doxygen will become slower. If the cache is too large, memory is wasted. The
+# cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range
+# is 0..9, the default is 0, corresponding to a cache size of 2^16=65536
+# symbols. At the end of a run doxygen will report the cache usage and suggest
+# the optimal cache size from a speed point of view.
+# Minimum value: 0, maximum value: 9, default value: 0.
+
+LOOKUP_CACHE_SIZE      = 0
+
+#---------------------------------------------------------------------------
+# Build related configuration options
+#---------------------------------------------------------------------------
+
+# If the EXTRACT_ALL tag is set to YES, doxygen will assume all entities in
+# documentation are documented, even if no documentation was available. Private
+# class members and static file members will be hidden unless the
+# EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES.
+# Note: This will also disable the warnings about undocumented members that are
+# normally produced when WARNINGS is set to YES.
+# The default value is: NO.
+
+EXTRACT_ALL            = YES
+
+# If the EXTRACT_PRIVATE tag is set to YES, all private members of a class will
+# be included in the documentation.
+# The default value is: NO.
+
+EXTRACT_PRIVATE        = YES
+
+# If the EXTRACT_PACKAGE tag is set to YES, all members with package or internal
+# scope will be included in the documentation.
+# The default value is: NO.
+
+EXTRACT_PACKAGE        = YES
+
+# If the EXTRACT_STATIC tag is set to YES, all static members of a file will be
+# included in the documentation.
+# The default value is: NO.
+
+EXTRACT_STATIC         = YES
+
+# If the EXTRACT_LOCAL_CLASSES tag is set to YES, classes (and structs) defined
+# locally in source files will be included in the documentation. If set to NO,
+# only classes defined in header files are included. Does not have any effect
+# for Java sources.
+# The default value is: YES.
+
+EXTRACT_LOCAL_CLASSES  = YES
+
+# This flag is only useful for Objective-C code. If set to YES, local methods,
+# which are defined in the implementation section but not in the interface are
+# included in the documentation. If set to NO, only methods in the interface are
+# included.
+# The default value is: NO.
+
+EXTRACT_LOCAL_METHODS  = YES
+
+# If this flag is set to YES, the members of anonymous namespaces will be
+# extracted and appear in the documentation as a namespace called
+# 'anonymous_namespace{file}', where file will be replaced with the base name of
+# the file that contains the anonymous namespace. By default anonymous namespace
+# are hidden.
+# The default value is: NO.
+
+EXTRACT_ANON_NSPACES   = YES
+
+# If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all
+# undocumented members inside documented classes or files. If set to NO these
+# members will be included in the various overviews, but no documentation
+# section is generated. This option has no effect if EXTRACT_ALL is enabled.
+# The default value is: NO.
+
+HIDE_UNDOC_MEMBERS     = NO
+
+# If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all
+# undocumented classes that are normally visible in the class hierarchy. If set
+# to NO, these classes will be included in the various overviews. This option
+# has no effect if EXTRACT_ALL is enabled.
+# The default value is: NO.
+
+HIDE_UNDOC_CLASSES     = NO
+
+# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend
+# (class|struct|union) declarations. If set to NO, these declarations will be
+# included in the documentation.
+# The default value is: NO.
+
+HIDE_FRIEND_COMPOUNDS  = NO
+
+# If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any
+# documentation blocks found inside the body of a function. If set to NO, these
+# blocks will be appended to the function's detailed documentation block.
+# The default value is: NO.
+
+HIDE_IN_BODY_DOCS      = NO
+
+# The INTERNAL_DOCS tag determines if documentation that is typed after a
+# \internal command is included. If the tag is set to NO then the documentation
+# will be excluded. Set it to YES to include the internal documentation.
+# The default value is: NO.
+
+INTERNAL_DOCS          = NO
+
+# If the CASE_SENSE_NAMES tag is set to NO then doxygen will only generate file
+# names in lower-case letters. If set to YES, upper-case letters are also
+# allowed. This is useful if you have classes or files whose names only differ
+# in case and if your file system supports case sensitive file names. Windows
+# and Mac users are advised to set this option to NO.
+# The default value is: system dependent.
+
+CASE_SENSE_NAMES       = YES
+
+# If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with
+# their full class and namespace scopes in the documentation. If set to YES, the
+# scope will be hidden.
+# The default value is: NO.
+
+HIDE_SCOPE_NAMES       = NO
+
+# If the HIDE_COMPOUND_REFERENCE tag is set to NO (default) then doxygen will
+# append additional text to a page's title, such as Class Reference. If set to
+# YES the compound reference will be hidden.
+# The default value is: NO.
+
+HIDE_COMPOUND_REFERENCE= NO
+
+# If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of
+# the files that are included by a file in the documentation of that file.
+# The default value is: YES.
+
+SHOW_INCLUDE_FILES     = YES
+
+# If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each
+# grouped member an include statement to the documentation, telling the reader
+# which file to include in order to use the member.
+# The default value is: NO.
+
+SHOW_GROUPED_MEMB_INC  = NO
+
+# If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include
+# files with double quotes in the documentation rather than with sharp brackets.
+# The default value is: NO.
+
+FORCE_LOCAL_INCLUDES   = NO
+
+# If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the
+# documentation for inline members.
+# The default value is: YES.
+
+INLINE_INFO            = YES
+
+# If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the
+# (detailed) documentation of file and class members alphabetically by member
+# name. If set to NO, the members will appear in declaration order.
+# The default value is: YES.
+
+SORT_MEMBER_DOCS       = YES
+
+# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief
+# descriptions of file, namespace and class members alphabetically by member
+# name. If set to NO, the members will appear in declaration order. Note that
+# this will also influence the order of the classes in the class list.
+# The default value is: NO.
+
+SORT_BRIEF_DOCS        = NO
+
+# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the
+# (brief and detailed) documentation of class members so that constructors and
+# destructors are listed first. If set to NO the constructors will appear in the
+# respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS.
+# Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief
+# member documentation.
+# Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting
+# detailed member documentation.
+# The default value is: NO.
+
+SORT_MEMBERS_CTORS_1ST = NO
+
+# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy
+# of group names into alphabetical order. If set to NO the group names will
+# appear in their defined order.
+# The default value is: NO.
+
+SORT_GROUP_NAMES       = YES
+
+# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by
+# fully-qualified names, including namespaces. If set to NO, the class list will
+# be sorted only by class name, not including the namespace part.
+# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
+# Note: This option applies only to the class list, not to the alphabetical
+# list.
+# The default value is: NO.
+
+SORT_BY_SCOPE_NAME     = YES
+
+# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper
+# type resolution of all parameters of a function it will reject a match between
+# the prototype and the implementation of a member function even if there is
+# only one candidate or it is obvious which candidate to choose by doing a
+# simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still
+# accept a match between prototype and implementation in such cases.
+# The default value is: NO.
+
+STRICT_PROTO_MATCHING  = NO
+
+# The GENERATE_TODOLIST tag can be used to enable (YES) or disable (NO) the todo
+# list. This list is created by putting \todo commands in the documentation.
+# The default value is: YES.
+
+GENERATE_TODOLIST      = YES
+
+# The GENERATE_TESTLIST tag can be used to enable (YES) or disable (NO) the test
+# list. This list is created by putting \test commands in the documentation.
+# The default value is: YES.
+
+GENERATE_TESTLIST      = YES
+
+# The GENERATE_BUGLIST tag can be used to enable (YES) or disable (NO) the bug
+# list. This list is created by putting \bug commands in the documentation.
+# The default value is: YES.
+
+GENERATE_BUGLIST       = YES
+
+# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or disable (NO)
+# the deprecated list. This list is created by putting \deprecated commands in
+# the documentation.
+# The default value is: YES.
+
+GENERATE_DEPRECATEDLIST= YES
+
+# The ENABLED_SECTIONS tag can be used to enable conditional documentation
+# sections, marked by \if  ... \endif and \cond 
+# ... \endcond blocks.
+
+ENABLED_SECTIONS       =
+
+# The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the
+# initial value of a variable or macro / define can have for it to appear in the
+# documentation. If the initializer consists of more lines than specified here
+# it will be hidden. Use a value of 0 to hide initializers completely. The
+# appearance of the value of individual variables and macros / defines can be
+# controlled using \showinitializer or \hideinitializer command in the
+# documentation regardless of this setting.
+# Minimum value: 0, maximum value: 10000, default value: 30.
+
+MAX_INITIALIZER_LINES  = 30
+
+# Set the SHOW_USED_FILES tag to NO to disable the list of files generated at
+# the bottom of the documentation of classes and structs. If set to YES, the
+# list will mention the files that were used to generate the documentation.
+# The default value is: YES.
+
+SHOW_USED_FILES        = YES
+
+# Set the SHOW_FILES tag to NO to disable the generation of the Files page. This
+# will remove the Files entry from the Quick Index and from the Folder Tree View
+# (if specified).
+# The default value is: YES.
+
+SHOW_FILES             = YES
+
+# Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces
+# page. This will remove the Namespaces entry from the Quick Index and from the
+# Folder Tree View (if specified).
+# The default value is: YES.
+
+SHOW_NAMESPACES        = YES
+
+# The FILE_VERSION_FILTER tag can be used to specify a program or script that
+# doxygen should invoke to get the current version for each file (typically from
+# the version control system). Doxygen will invoke the program by executing (via
+# popen()) the command command input-file, where command is the value of the
+# FILE_VERSION_FILTER tag, and input-file is the name of an input file provided
+# by doxygen. Whatever the program writes to standard output is used as the file
+# version. For an example see the documentation.
+
+FILE_VERSION_FILTER    =
+
+# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed
+# by doxygen. The layout file controls the global structure of the generated
+# output files in an output format independent way. To create the layout file
+# that represents doxygen's defaults, run doxygen with the -l option. You can
+# optionally specify a file name after the option, if omitted DoxygenLayout.xml
+# will be used as the name of the layout file.
+#
+# Note that if you run doxygen from a directory containing a file called
+# DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE
+# tag is left empty.
+
+LAYOUT_FILE            =
+
+# The CITE_BIB_FILES tag can be used to specify one or more bib files containing
+# the reference definitions. This must be a list of .bib files. The .bib
+# extension is automatically appended if omitted. This requires the bibtex tool
+# to be installed. See also https://en.wikipedia.org/wiki/BibTeX for more info.
+# For LaTeX the style of the bibliography can be controlled using
+# LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the
+# search path. See also \cite for info how to create references.
+
+CITE_BIB_FILES         =
+
+#---------------------------------------------------------------------------
+# Configuration options related to warning and progress messages
+#---------------------------------------------------------------------------
+
+# The QUIET tag can be used to turn on/off the messages that are generated to
+# standard output by doxygen. If QUIET is set to YES this implies that the
+# messages are off.
+# The default value is: NO.
+
+QUIET                  = NO
+
+# The WARNINGS tag can be used to turn on/off the warning messages that are
+# generated to standard error (stderr) by doxygen. If WARNINGS is set to YES
+# this implies that the warnings are on.
+#
+# Tip: Turn warnings on while writing the documentation.
+# The default value is: YES.
+
+WARNINGS               = YES
+
+# If the WARN_IF_UNDOCUMENTED tag is set to YES then doxygen will generate
+# warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag
+# will automatically be disabled.
+# The default value is: YES.
+
+WARN_IF_UNDOCUMENTED   = YES
+
+# If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for
+# potential errors in the documentation, such as not documenting some parameters
+# in a documented function, or documenting parameters that don't exist or using
+# markup commands wrongly.
+# The default value is: YES.
+
+WARN_IF_DOC_ERROR      = YES
+
+# This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that
+# are documented, but have no documentation for their parameters or return
+# value. If set to NO, doxygen will only warn about wrong or incomplete
+# parameter documentation, but not about the absence of documentation.
+# The default value is: NO.
+
+WARN_NO_PARAMDOC       = NO
+
+# If the WARN_AS_ERROR tag is set to YES then doxygen will immediately stop when
+# a warning is encountered.
+# The default value is: NO.
+
+WARN_AS_ERROR          = NO
+
+# The WARN_FORMAT tag determines the format of the warning messages that doxygen
+# can produce. The string should contain the $file, $line, and $text tags, which
+# will be replaced by the file and line number from which the warning originated
+# and the warning text. Optionally the format may contain $version, which will
+# be replaced by the version of the file (if it could be obtained via
+# FILE_VERSION_FILTER)
+# The default value is: $file:$line: $text.
+
+WARN_FORMAT            = "$file:$line: $text"
+
+# The WARN_LOGFILE tag can be used to specify a file to which warning and error
+# messages should be written. If left blank the output is written to standard
+# error (stderr).
+
+WARN_LOGFILE           =
+
+#---------------------------------------------------------------------------
+# Configuration options related to the input files
+#---------------------------------------------------------------------------
+
+# The INPUT tag is used to specify the files and/or directories that contain
+# documented source files. You may enter file names like myfile.cpp or
+# directories like /usr/src/myproject. Separate the files or directories with
+# spaces. See also FILE_PATTERNS and EXTENSION_MAPPING
+# Note: If this tag is empty the current directory is searched.
+
+INPUT                  = tools/doxygen/Developer.dox \
+                         src/ \
+                         src/ASPHERE \
+                         src/BODY \
+                         src/CLASS2 \
+                         src/COLLOID \
+                         src/COMPRESS \
+                         src/CORESHELL \
+                         src/DEPEND \
+                         src/DIPOLE \
+                         src/GPU \
+                         src/GRANULAR \
+                         src/KIM \
+                         src/KOKKOS \
+                         src/KSPACE \
+                         src/LATTE \
+                         src/MAKE \
+                         src/MANYBODY \
+                         src/MC \
+                         src/MEAM \
+                         src/MISC \
+                         src/MOLECULE \
+                         src/MPIIO \
+                         src/MSCG \
+                         src/OPT \
+                         src/PERI \
+                         src/POEMS \
+                         src/PYTHON \
+                         src/QEQ \
+                         src/REAX \
+                         src/REPLICA \
+                         src/RIGID \
+                         src/SHOCK \
+                         src/SNAP \
+                         src/SRD \
+                         src/VORONOI \
+                         src/USER-AWPMD \
+                         src/USER-CGDNA \
+                         src/USER-CGSDK \
+                         src/USER-COLVARS \
+                         src/USER-DIFFRACTION \
+                         src/USER-DPD \
+                         src/USER-DRUDE \
+                         src/USER-EFF \
+                         src/USER-FEP \
+                         src/USER-H5MD \
+                         src/USER-INTEL \
+                         src/USER-LB \
+                         src/USER-MANIFOLD \
+                         src/USER-MEAMC \
+                         src/USER-MESO \
+                         src/USER-MGPT \
+                         src/USER-MISC \
+                         src/USER-MOLFILE \
+                         src/USER-NETCDF \
+                         src/USER-OMP \
+                         src/USER-PHONON \
+                         src/USER-QMMM \
+                         src/USER-QTB \
+                         src/USER-QUIP \
+                         src/USER-REAXC \
+                         src/USER-SMD \
+                         src/USER-SMTBQ \
+                         src/USER-SPH \
+                         src/USER-TALLY \
+                         src/USER-UEF \
+                         src/USER-VTK \
+                         src/STUBS
+
+# This tag can be used to specify the character encoding of the source files
+# that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses
+# libiconv (or the iconv built into libc) for the transcoding. See the libiconv
+# documentation (see: https://www.gnu.org/software/libiconv/) for the list of
+# possible encodings.
+# The default value is: UTF-8.
+
+INPUT_ENCODING         = UTF-8
+
+# If the value of the INPUT tag contains directories, you can use the
+# FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and
+# *.h) to filter out the source-files in the directories.
+#
+# Note that for custom extensions or not directly supported extensions you also
+# need to set EXTENSION_MAPPING for the extension otherwise the files are not
+# read by doxygen.
+#
+# If left blank the following patterns are tested:*.c, *.cc, *.cxx, *.cpp,
+# *.c++, *.java, *.ii, *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h,
+# *.hh, *.hxx, *.hpp, *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc,
+# *.m, *.markdown, *.md, *.mm, *.dox, *.py, *.pyw, *.f90, *.f95, *.f03, *.f08,
+# *.f, *.for, *.tcl, *.vhd, *.vhdl, *.ucf and *.qsf.
+
+FILE_PATTERNS          = *.c \
+                         *.cc \
+                         *.cxx \
+                         *.cpp \
+                         *.c++ \
+                         *.java \
+                         *.ii \
+                         *.ixx \
+                         *.ipp \
+                         *.i++ \
+                         *.inl \
+                         *.idl \
+                         *.ddl \
+                         *.odl \
+                         *.h \
+                         *.hh \
+                         *.hxx \
+                         *.hpp \
+                         *.h++ \
+                         *.cs \
+                         *.d \
+                         *.php \
+                         *.php4 \
+                         *.php5 \
+                         *.phtml \
+                         *.inc \
+                         *.m \
+                         *.markdown \
+                         *.md \
+                         *.mm \
+                         *.dox \
+                         *.py \
+                         *.pyw \
+                         *.f90 \
+                         *.f95 \
+                         *.f03 \
+                         *.f08 \
+                         *.f \
+                         *.for \
+                         *.tcl \
+                         *.vhd \
+                         *.vhdl \
+                         *.ucf \
+                         *.qsf
+
+# The RECURSIVE tag can be used to specify whether or not subdirectories should
+# be searched for input files as well.
+# The default value is: NO.
+
+RECURSIVE              = NO
+
+# The EXCLUDE tag can be used to specify files and/or directories that should be
+# excluded from the INPUT source files. This way you can easily exclude a
+# subdirectory from a directory tree whose root is specified with the INPUT tag.
+#
+# Note that relative paths are relative to the directory from which doxygen is
+# run.
+
+EXCLUDE                =
+
+# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
+# directories that are symbolic links (a Unix file system feature) are excluded
+# from the input.
+# The default value is: NO.
+
+EXCLUDE_SYMLINKS       = NO
+
+# If the value of the INPUT tag contains directories, you can use the
+# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
+# certain files from those directories.
+#
+# Note that the wildcards are matched against the file with absolute path, so to
+# exclude all test directories for example use the pattern */test/*
+
+EXCLUDE_PATTERNS       =
+
+# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
+# (namespaces, classes, functions, etc.) that should be excluded from the
+# output. The symbol name can be a fully qualified name, a word, or if the
+# wildcard * is used, a substring. Examples: ANamespace, AClass,
+# AClass::ANamespace, ANamespace::*Test
+#
+# Note that the wildcards are matched against the file with absolute path, so to
+# exclude all test directories use the pattern */test/*
+
+EXCLUDE_SYMBOLS        =
+
+# The EXAMPLE_PATH tag can be used to specify one or more files or directories
+# that contain example code fragments that are included (see the \include
+# command).
+
+EXAMPLE_PATH           = examples
+
+# If the value of the EXAMPLE_PATH tag contains directories, you can use the
+# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and
+# *.h) to filter out the source-files in the directories. If left blank all
+# files are included.
+
+EXAMPLE_PATTERNS       = in.*
+
+# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
+# searched for input files to be used with the \include or \dontinclude commands
+# irrespective of the value of the RECURSIVE tag.
+# The default value is: NO.
+
+EXAMPLE_RECURSIVE      = NO
+
+# The IMAGE_PATH tag can be used to specify one or more files or directories
+# that contain images that are to be included in the documentation (see the
+# \image command).
+
+IMAGE_PATH             = tools/doxygen
+
+# The INPUT_FILTER tag can be used to specify a program that doxygen should
+# invoke to filter for each input file. Doxygen will invoke the filter program
+# by executing (via popen()) the command:
+#
+#  
+#
+# where  is the value of the INPUT_FILTER tag, and  is the
+# name of an input file. Doxygen will then use the output that the filter
+# program writes to standard output. If FILTER_PATTERNS is specified, this tag
+# will be ignored.
+#
+# Note that the filter must not add or remove lines; it is applied before the
+# code is scanned, but not when the output code is generated. If lines are added
+# or removed, the anchors will not be placed correctly.
+#
+# Note that for custom extensions or not directly supported extensions you also
+# need to set EXTENSION_MAPPING for the extension otherwise the files are not
+# properly processed by doxygen.
+
+INPUT_FILTER           =
+
+# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
+# basis. Doxygen will compare the file name with each pattern and apply the
+# filter if there is a match. The filters are a list of the form: pattern=filter
+# (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how
+# filters are used. If the FILTER_PATTERNS tag is empty or if none of the
+# patterns match the file name, INPUT_FILTER is applied.
+#
+# Note that for custom extensions or not directly supported extensions you also
+# need to set EXTENSION_MAPPING for the extension otherwise the files are not
+# properly processed by doxygen.
+
+FILTER_PATTERNS        =
+
+# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
+# INPUT_FILTER) will also be used to filter the input files that are used for
+# producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES).
+# The default value is: NO.
+
+FILTER_SOURCE_FILES    = NO
+
+# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file
+# pattern. A pattern will override the setting for FILTER_PATTERN (if any) and
+# it is also possible to disable source filtering for a specific pattern using
+# *.ext= (so without naming a filter).
+# This tag requires that the tag FILTER_SOURCE_FILES is set to YES.
+
+FILTER_SOURCE_PATTERNS =
+
+# If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that
+# is part of the input, its contents will be placed on the main page
+# (index.html). This can be useful if you have a project on for instance GitHub
+# and want to reuse the introduction page also for the doxygen output.
+
+USE_MDFILE_AS_MAINPAGE =
+
+#---------------------------------------------------------------------------
+# Configuration options related to source browsing
+#---------------------------------------------------------------------------
+
+# If the SOURCE_BROWSER tag is set to YES then a list of source files will be
+# generated. Documented entities will be cross-referenced with these sources.
+#
+# Note: To get rid of all source code in the generated output, make sure that
+# also VERBATIM_HEADERS is set to NO.
+# The default value is: NO.
+
+SOURCE_BROWSER         = YES
+
+# Setting the INLINE_SOURCES tag to YES will include the body of functions,
+# classes and enums directly into the documentation.
+# The default value is: NO.
+
+INLINE_SOURCES         = YES
+
+# Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any
+# special comment blocks from generated source code fragments. Normal C, C++ and
+# Fortran comments will always remain visible.
+# The default value is: YES.
+
+STRIP_CODE_COMMENTS    = YES
+
+# If the REFERENCED_BY_RELATION tag is set to YES then for each documented
+# function all documented functions referencing it will be listed.
+# The default value is: NO.
+
+REFERENCED_BY_RELATION = NO
+
+# If the REFERENCES_RELATION tag is set to YES then for each documented function
+# all documented entities called/used by that function will be listed.
+# The default value is: NO.
+
+REFERENCES_RELATION    = NO
+
+# If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set
+# to YES then the hyperlinks from functions in REFERENCES_RELATION and
+# REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will
+# link to the documentation.
+# The default value is: YES.
+
+REFERENCES_LINK_SOURCE = YES
+
+# If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the
+# source code will show a tooltip with additional information such as prototype,
+# brief description and links to the definition and documentation. Since this
+# will make the HTML file larger and loading of large files a bit slower, you
+# can opt to disable this feature.
+# The default value is: YES.
+# This tag requires that the tag SOURCE_BROWSER is set to YES.
+
+SOURCE_TOOLTIPS        = YES
+
+# If the USE_HTAGS tag is set to YES then the references to source code will
+# point to the HTML generated by the htags(1) tool instead of doxygen built-in
+# source browser. The htags tool is part of GNU's global source tagging system
+# (see https://www.gnu.org/software/global/global.html). You will need version
+# 4.8.6 or higher.
+#
+# To use it do the following:
+# - Install the latest version of global
+# - Enable SOURCE_BROWSER and USE_HTAGS in the config file
+# - Make sure the INPUT points to the root of the source tree
+# - Run doxygen as normal
+#
+# Doxygen will invoke htags (and that will in turn invoke gtags), so these
+# tools must be available from the command line (i.e. in the search path).
+#
+# The result: instead of the source browser generated by doxygen, the links to
+# source code will now point to the output of htags.
+# The default value is: NO.
+# This tag requires that the tag SOURCE_BROWSER is set to YES.
+
+USE_HTAGS              = NO
+
+# If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a
+# verbatim copy of the header file for each class for which an include is
+# specified. Set to NO to disable this.
+# See also: Section \class.
+# The default value is: YES.
+
+VERBATIM_HEADERS       = YES
+
+#---------------------------------------------------------------------------
+# Configuration options related to the alphabetical class index
+#---------------------------------------------------------------------------
+
+# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all
+# compounds will be generated. Enable this if the project contains a lot of
+# classes, structs, unions or interfaces.
+# The default value is: YES.
+
+ALPHABETICAL_INDEX     = YES
+
+# The COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns in
+# which the alphabetical index list will be split.
+# Minimum value: 1, maximum value: 20, default value: 5.
+# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
+
+COLS_IN_ALPHA_INDEX    = 5
+
+# In case all classes in a project start with a common prefix, all classes will
+# be put under the same header in the alphabetical index. The IGNORE_PREFIX tag
+# can be used to specify a prefix (or a list of prefixes) that should be ignored
+# while generating the index headers.
+# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
+
+IGNORE_PREFIX          =
+
+#---------------------------------------------------------------------------
+# Configuration options related to the HTML output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_HTML tag is set to YES, doxygen will generate HTML output
+# The default value is: YES.
+
+GENERATE_HTML          = YES
+
+# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a
+# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
+# it.
+# The default directory is: html.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_OUTPUT            = html
+
+# The HTML_FILE_EXTENSION tag can be used to specify the file extension for each
+# generated HTML page (for example: .htm, .php, .asp).
+# The default value is: .html.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_FILE_EXTENSION    = .html
+
+# The HTML_HEADER tag can be used to specify a user-defined HTML header file for
+# each generated HTML page. If the tag is left blank doxygen will generate a
+# standard header.
+#
+# To get valid HTML the header file that includes any scripts and style sheets
+# that doxygen needs, which is dependent on the configuration options used (e.g.
+# the setting GENERATE_TREEVIEW). It is highly recommended to start with a
+# default header using
+# doxygen -w html new_header.html new_footer.html new_stylesheet.css
+# YourConfigFile
+# and then modify the file new_header.html. See also section "Doxygen usage"
+# for information on how to generate the default header that doxygen normally
+# uses.
+# Note: The header is subject to change so you typically have to regenerate the
+# default header when upgrading to a newer version of doxygen. For a description
+# of the possible markers and block names see the documentation.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_HEADER            =
+
+# The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each
+# generated HTML page. If the tag is left blank doxygen will generate a standard
+# footer. See HTML_HEADER for more information on how to generate a default
+# footer and what special commands can be used inside the footer. See also
+# section "Doxygen usage" for information on how to generate the default footer
+# that doxygen normally uses.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_FOOTER            =
+
+# The HTML_STYLESHEET tag can be used to specify a user-defined cascading style
+# sheet that is used by each HTML page. It can be used to fine-tune the look of
+# the HTML output. If left blank doxygen will generate a default style sheet.
+# See also section "Doxygen usage" for information on how to generate the style
+# sheet that doxygen normally uses.
+# Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as
+# it is more robust and this tag (HTML_STYLESHEET) will in the future become
+# obsolete.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_STYLESHEET        =
+
+# The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined
+# cascading style sheets that are included after the standard style sheets
+# created by doxygen. Using this option one can overrule certain style aspects.
+# This is preferred over using HTML_STYLESHEET since it does not replace the
+# standard style sheet and is therefore more robust against future updates.
+# Doxygen will copy the style sheet files to the output directory.
+# Note: The order of the extra style sheet files is of importance (e.g. the last
+# style sheet in the list overrules the setting of the previous ones in the
+# list). For an example see the documentation.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_EXTRA_STYLESHEET  =
+
+# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or
+# other source files which should be copied to the HTML output directory. Note
+# that these files will be copied to the base HTML output directory. Use the
+# $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these
+# files. In the HTML_STYLESHEET file, use the file name only. Also note that the
+# files will be copied as-is; there are no commands or markers available.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_EXTRA_FILES       =
+
+# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen
+# will adjust the colors in the style sheet and background images according to
+# this color. Hue is specified as an angle on a colorwheel, see
+# https://en.wikipedia.org/wiki/Hue for more information. For instance the value
+# 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300
+# purple, and 360 is red again.
+# Minimum value: 0, maximum value: 359, default value: 220.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_COLORSTYLE_HUE    = 220
+
+# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors
+# in the HTML output. For a value of 0 the output will use grayscales only. A
+# value of 255 will produce the most vivid colors.
+# Minimum value: 0, maximum value: 255, default value: 100.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_COLORSTYLE_SAT    = 100
+
+# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the
+# luminance component of the colors in the HTML output. Values below 100
+# gradually make the output lighter, whereas values above 100 make the output
+# darker. The value divided by 100 is the actual gamma applied, so 80 represents
+# a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not
+# change the gamma.
+# Minimum value: 40, maximum value: 240, default value: 80.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_COLORSTYLE_GAMMA  = 80
+
+# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
+# page will contain the date and time when the page was generated. Setting this
+# to YES can help to show when doxygen was last run and thus if the
+# documentation is up to date.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_TIMESTAMP         = NO
+
+# If the HTML_DYNAMIC_MENUS tag is set to YES then the generated HTML
+# documentation will contain a main index with vertical navigation menus that
+# are dynamically created via Javascript. If disabled, the navigation index will
+# consists of multiple levels of tabs that are statically embedded in every HTML
+# page. Disable this option to support browsers that do not have Javascript,
+# like the Qt help browser.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_DYNAMIC_MENUS     = YES
+
+# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
+# documentation will contain sections that can be hidden and shown after the
+# page has loaded.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_DYNAMIC_SECTIONS  = NO
+
+# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries
+# shown in the various tree structured indices initially; the user can expand
+# and collapse entries dynamically later on. Doxygen will expand the tree to
+# such a level that at most the specified number of entries are visible (unless
+# a fully collapsed tree already exceeds this amount). So setting the number of
+# entries 1 will produce a full collapsed tree by default. 0 is a special value
+# representing an infinite number of entries and will result in a full expanded
+# tree by default.
+# Minimum value: 0, maximum value: 9999, default value: 100.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_INDEX_NUM_ENTRIES = 100
+
+# If the GENERATE_DOCSET tag is set to YES, additional index files will be
+# generated that can be used as input for Apple's Xcode 3 integrated development
+# environment (see: https://developer.apple.com/tools/xcode/), introduced with
+# OSX 10.5 (Leopard). To create a documentation set, doxygen will generate a
+# Makefile in the HTML output directory. Running make will produce the docset in
+# that directory and running make install will install the docset in
+# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at
+# startup. See https://developer.apple.com/tools/creatingdocsetswithdoxygen.html
+# for more information.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+GENERATE_DOCSET        = NO
+
+# This tag determines the name of the docset feed. A documentation feed provides
+# an umbrella under which multiple documentation sets from a single provider
+# (such as a company or product suite) can be grouped.
+# The default value is: Doxygen generated docs.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
+DOCSET_FEEDNAME        = "Doxygen generated docs"
+
+# This tag specifies a string that should uniquely identify the documentation
+# set bundle. This should be a reverse domain-name style string, e.g.
+# com.mycompany.MyDocSet. Doxygen will append .docset to the name.
+# The default value is: org.doxygen.Project.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
+DOCSET_BUNDLE_ID       = org.doxygen.Project
+
+# The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify
+# the documentation publisher. This should be a reverse domain-name style
+# string, e.g. com.mycompany.MyDocSet.documentation.
+# The default value is: org.doxygen.Publisher.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
+DOCSET_PUBLISHER_ID    = org.doxygen.Publisher
+
+# The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher.
+# The default value is: Publisher.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
+DOCSET_PUBLISHER_NAME  = Publisher
+
+# If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three
+# additional HTML index files: index.hhp, index.hhc, and index.hhk. The
+# index.hhp is a project file that can be read by Microsoft's HTML Help Workshop
+# (see: http://www.microsoft.com/en-us/download/details.aspx?id=21138) on
+# Windows.
+#
+# The HTML Help Workshop contains a compiler that can convert all HTML output
+# generated by doxygen into a single compiled HTML file (.chm). Compiled HTML
+# files are now used as the Windows 98 help format, and will replace the old
+# Windows help format (.hlp) on all Windows platforms in the future. Compressed
+# HTML files also contain an index, a table of contents, and you can search for
+# words in the documentation. The HTML workshop also contains a viewer for
+# compressed HTML files.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+GENERATE_HTMLHELP      = NO
+
+# The CHM_FILE tag can be used to specify the file name of the resulting .chm
+# file. You can add a path in front of the file if the result should not be
+# written to the html output directory.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+CHM_FILE               =
+
+# The HHC_LOCATION tag can be used to specify the location (absolute path
+# including file name) of the HTML help compiler (hhc.exe). If non-empty,
+# doxygen will try to run the HTML help compiler on the generated index.hhp.
+# The file has to be specified with full path.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+HHC_LOCATION           =
+
+# The GENERATE_CHI flag controls if a separate .chi index file is generated
+# (YES) or that it should be included in the master .chm file (NO).
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+GENERATE_CHI           = NO
+
+# The CHM_INDEX_ENCODING is used to encode HtmlHelp index (hhk), content (hhc)
+# and project file content.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+CHM_INDEX_ENCODING     =
+
+# The BINARY_TOC flag controls whether a binary table of contents is generated
+# (YES) or a normal table of contents (NO) in the .chm file. Furthermore it
+# enables the Previous and Next buttons.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+BINARY_TOC             = NO
+
+# The TOC_EXPAND flag can be set to YES to add extra items for group members to
+# the table of contents of the HTML help documentation and to the tree view.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+TOC_EXPAND             = NO
+
+# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and
+# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that
+# can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help
+# (.qch) of the generated HTML documentation.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+GENERATE_QHP           = NO
+
+# If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify
+# the file name of the resulting .qch file. The path specified is relative to
+# the HTML output folder.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QCH_FILE               =
+
+# The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help
+# Project output. For more information please see Qt Help Project / Namespace
+# (see: http://doc.qt.io/qt-4.8/qthelpproject.html#namespace).
+# The default value is: org.doxygen.Project.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_NAMESPACE          = org.doxygen.Project
+
+# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt
+# Help Project output. For more information please see Qt Help Project / Virtual
+# Folders (see: http://doc.qt.io/qt-4.8/qthelpproject.html#virtual-folders).
+# The default value is: doc.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_VIRTUAL_FOLDER     = doc
+
+# If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom
+# filter to add. For more information please see Qt Help Project / Custom
+# Filters (see: http://doc.qt.io/qt-4.8/qthelpproject.html#custom-filters).
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_CUST_FILTER_NAME   =
+
+# The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the
+# custom filter to add. For more information please see Qt Help Project / Custom
+# Filters (see: http://doc.qt.io/qt-4.8/qthelpproject.html#custom-filters).
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_CUST_FILTER_ATTRS  =
+
+# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this
+# project's filter section matches. Qt Help Project / Filter Attributes (see:
+# http://doc.qt.io/qt-4.8/qthelpproject.html#filter-attributes).
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_SECT_FILTER_ATTRS  =
+
+# The QHG_LOCATION tag can be used to specify the location of Qt's
+# qhelpgenerator. If non-empty doxygen will try to run qhelpgenerator on the
+# generated .qhp file.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHG_LOCATION           =
+
+# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be
+# generated, together with the HTML files, they form an Eclipse help plugin. To
+# install this plugin and make it available under the help contents menu in
+# Eclipse, the contents of the directory containing the HTML and XML files needs
+# to be copied into the plugins directory of eclipse. The name of the directory
+# within the plugins directory should be the same as the ECLIPSE_DOC_ID value.
+# After copying Eclipse needs to be restarted before the help appears.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+GENERATE_ECLIPSEHELP   = NO
+
+# A unique identifier for the Eclipse help plugin. When installing the plugin
+# the directory name containing the HTML and XML files should also have this
+# name. Each documentation set should have its own identifier.
+# The default value is: org.doxygen.Project.
+# This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES.
+
+ECLIPSE_DOC_ID         = org.doxygen.Project
+
+# If you want full control over the layout of the generated HTML pages it might
+# be necessary to disable the index and replace it with your own. The
+# DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top
+# of each HTML page. A value of NO enables the index and the value YES disables
+# it. Since the tabs in the index contain the same information as the navigation
+# tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+DISABLE_INDEX          = NO
+
+# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
+# structure should be generated to display hierarchical information. If the tag
+# value is set to YES, a side panel will be generated containing a tree-like
+# index structure (just like the one that is generated for HTML Help). For this
+# to work a browser that supports JavaScript, DHTML, CSS and frames is required
+# (i.e. any modern browser). Windows users are probably better off using the
+# HTML help feature. Via custom style sheets (see HTML_EXTRA_STYLESHEET) one can
+# further fine-tune the look of the index. As an example, the default style
+# sheet generated by doxygen has an example that shows how to put an image at
+# the root of the tree instead of the PROJECT_NAME. Since the tree basically has
+# the same information as the tab index, you could consider setting
+# DISABLE_INDEX to YES when enabling this option.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+GENERATE_TREEVIEW      = YES
+
+# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that
+# doxygen will group on one line in the generated HTML documentation.
+#
+# Note that a value of 0 will completely suppress the enum values from appearing
+# in the overview section.
+# Minimum value: 0, maximum value: 20, default value: 4.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+ENUM_VALUES_PER_LINE   = 4
+
+# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used
+# to set the initial width (in pixels) of the frame in which the tree is shown.
+# Minimum value: 0, maximum value: 1500, default value: 250.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+TREEVIEW_WIDTH         = 250
+
+# If the EXT_LINKS_IN_WINDOW option is set to YES, doxygen will open links to
+# external symbols imported via tag files in a separate window.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+EXT_LINKS_IN_WINDOW    = NO
+
+# Use this tag to change the font size of LaTeX formulas included as images in
+# the HTML documentation. When you change the font size after a successful
+# doxygen run you need to manually remove any form_*.png images from the HTML
+# output directory to force them to be regenerated.
+# Minimum value: 8, maximum value: 50, default value: 10.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+FORMULA_FONTSIZE       = 10
+
+# Use the FORMULA_TRANSPARENT tag to determine whether or not the images
+# generated for formulas are transparent PNGs. Transparent PNGs are not
+# supported properly for IE 6.0, but are supported on all modern browsers.
+#
+# Note that when changing this option you need to delete any form_*.png files in
+# the HTML output directory before the changes have effect.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+FORMULA_TRANSPARENT    = YES
+
+# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see
+# https://www.mathjax.org) which uses client side Javascript for the rendering
+# instead of using pre-rendered bitmaps. Use this if you do not have LaTeX
+# installed or if you want to formulas look prettier in the HTML output. When
+# enabled you may also need to install MathJax separately and configure the path
+# to it using the MATHJAX_RELPATH option.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+USE_MATHJAX            = NO
+
+# When MathJax is enabled you can set the default output format to be used for
+# the MathJax output. See the MathJax site (see:
+# http://docs.mathjax.org/en/latest/output.html) for more details.
+# Possible values are: HTML-CSS (which is slower, but has the best
+# compatibility), NativeMML (i.e. MathML) and SVG.
+# The default value is: HTML-CSS.
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_FORMAT         = HTML-CSS
+
+# When MathJax is enabled you need to specify the location relative to the HTML
+# output directory using the MATHJAX_RELPATH option. The destination directory
+# should contain the MathJax.js script. For instance, if the mathjax directory
+# is located at the same level as the HTML output directory, then
+# MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax
+# Content Delivery Network so you can quickly see the result without installing
+# MathJax. However, it is strongly recommended to install a local copy of
+# MathJax from https://www.mathjax.org before deployment.
+# The default value is: https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.2/.
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_RELPATH        = http://cdn.mathjax.org/mathjax/latest
+
+# The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax
+# extension names that should be enabled during MathJax rendering. For example
+# MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_EXTENSIONS     =
+
+# The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces
+# of code that will be used on startup of the MathJax code. See the MathJax site
+# (see: http://docs.mathjax.org/en/latest/output.html) for more details. For an
+# example see the documentation.
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_CODEFILE       =
+
+# When the SEARCHENGINE tag is enabled doxygen will generate a search box for
+# the HTML output. The underlying search engine uses javascript and DHTML and
+# should work on any modern browser. Note that when using HTML help
+# (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET)
+# there is already a search function so this one should typically be disabled.
+# For large projects the javascript based search engine can be slow, then
+# enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to
+# search using the keyboard; to jump to the search box use  + S
+# (what the  is depends on the OS and browser, but it is typically
+# , /